Entering Link 1 = C:\G09W\l1.exe PID= 2552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %mem=2GB %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\BOAT_OPT631G_freq.chk --------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity opt=noeigen --------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.1031 -1.22013 0.177 C 1.42836 0.00002 -0.41173 C 1.10306 1.22015 0.17699 C -1.1031 1.22013 0.17694 C -1.42836 -0.00004 -0.41173 C -1.10306 -1.22014 0.17706 H 1.32818 -2.14704 -0.34423 H 1.6148 0.00001 -1.48683 H -1.6148 -0.00009 -1.48683 H -1.11277 -1.3002 1.26092 H -1.32813 -2.1471 -0.34412 H 1.11284 -1.30025 1.26086 H 1.32813 2.14708 -0.34424 H 1.11277 1.30027 1.26085 H -1.11284 1.30031 1.26079 H -1.32818 2.14703 -0.34435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 estimate D2E/DX2 ! ! R2 R(1,6) 2.2062 estimate D2E/DX2 ! ! R3 R(1,7) 1.087 estimate D2E/DX2 ! ! R4 R(1,10) 2.4681 estimate D2E/DX2 ! ! R5 R(1,11) 2.6536 estimate D2E/DX2 ! ! R6 R(1,12) 1.0869 estimate D2E/DX2 ! ! R7 R(2,3) 1.3932 estimate D2E/DX2 ! ! R8 R(2,5) 2.8567 estimate D2E/DX2 ! ! R9 R(2,8) 1.0912 estimate D2E/DX2 ! ! R10 R(3,4) 2.2062 estimate D2E/DX2 ! ! R11 R(3,13) 1.087 estimate D2E/DX2 ! ! R12 R(3,14) 1.0869 estimate D2E/DX2 ! ! R13 R(3,15) 2.468 estimate D2E/DX2 ! ! R14 R(3,16) 2.6536 estimate D2E/DX2 ! ! R15 R(4,5) 1.3933 estimate D2E/DX2 ! ! R16 R(4,13) 2.6536 estimate D2E/DX2 ! ! R17 R(4,14) 2.4681 estimate D2E/DX2 ! ! R18 R(4,15) 1.0869 estimate D2E/DX2 ! ! R19 R(4,16) 1.087 estimate D2E/DX2 ! ! R20 R(5,6) 1.3932 estimate D2E/DX2 ! ! R21 R(5,9) 1.0912 estimate D2E/DX2 ! ! R22 R(6,7) 2.6536 estimate D2E/DX2 ! ! R23 R(6,10) 1.0869 estimate D2E/DX2 ! ! R24 R(6,11) 1.087 estimate D2E/DX2 ! ! R25 R(6,12) 2.468 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.5017 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.724 estimate D2E/DX2 ! ! A3 A(2,1,10) 115.0617 estimate D2E/DX2 ! ! A4 A(2,1,11) 115.9017 estimate D2E/DX2 ! ! A5 A(2,1,12) 118.9378 estimate D2E/DX2 ! ! A6 A(7,1,10) 111.644 estimate D2E/DX2 ! ! A7 A(7,1,11) 78.3262 estimate D2E/DX2 ! ! A8 A(7,1,12) 114.4238 estimate D2E/DX2 ! ! A9 A(10,1,11) 41.6121 estimate D2E/DX2 ! ! A10 A(10,1,12) 64.386 estimate D2E/DX2 ! ! A11 A(11,1,12) 100.2709 estimate D2E/DX2 ! ! A12 A(1,2,3) 122.2678 estimate D2E/DX2 ! ! A13 A(1,2,5) 76.4983 estimate D2E/DX2 ! ! A14 A(1,2,8) 117.1443 estimate D2E/DX2 ! ! A15 A(3,2,5) 76.4987 estimate D2E/DX2 ! ! A16 A(3,2,8) 117.1444 estimate D2E/DX2 ! ! A17 A(5,2,8) 99.8383 estimate D2E/DX2 ! ! A18 A(2,3,4) 103.5012 estimate D2E/DX2 ! ! A19 A(2,3,13) 119.7247 estimate D2E/DX2 ! ! A20 A(2,3,14) 118.9374 estimate D2E/DX2 ! ! A21 A(2,3,15) 115.0639 estimate D2E/DX2 ! ! A22 A(2,3,16) 115.899 estimate D2E/DX2 ! ! A23 A(13,3,14) 114.4239 estimate D2E/DX2 ! ! A24 A(13,3,15) 111.6405 estimate D2E/DX2 ! ! A25 A(13,3,16) 78.3254 estimate D2E/DX2 ! ! A26 A(14,3,15) 64.3868 estimate D2E/DX2 ! ! A27 A(14,3,16) 100.2741 estimate D2E/DX2 ! ! A28 A(15,3,16) 41.612 estimate D2E/DX2 ! ! A29 A(3,4,5) 103.5017 estimate D2E/DX2 ! ! A30 A(5,4,13) 115.9016 estimate D2E/DX2 ! ! A31 A(5,4,14) 115.0617 estimate D2E/DX2 ! ! A32 A(5,4,15) 118.9379 estimate D2E/DX2 ! ! A33 A(5,4,16) 119.7241 estimate D2E/DX2 ! ! A34 A(13,4,14) 41.6121 estimate D2E/DX2 ! ! A35 A(13,4,15) 100.2709 estimate D2E/DX2 ! ! A36 A(13,4,16) 78.3261 estimate D2E/DX2 ! ! A37 A(14,4,15) 64.3861 estimate D2E/DX2 ! ! A38 A(14,4,16) 111.6439 estimate D2E/DX2 ! ! A39 A(15,4,16) 114.4237 estimate D2E/DX2 ! ! A40 A(2,5,4) 76.4983 estimate D2E/DX2 ! ! A41 A(2,5,6) 76.4987 estimate D2E/DX2 ! ! A42 A(2,5,9) 99.8382 estimate D2E/DX2 ! ! A43 A(4,5,6) 122.2677 estimate D2E/DX2 ! ! A44 A(4,5,9) 117.1444 estimate D2E/DX2 ! ! A45 A(6,5,9) 117.1444 estimate D2E/DX2 ! ! A46 A(1,6,5) 103.5013 estimate D2E/DX2 ! ! A47 A(5,6,7) 115.899 estimate D2E/DX2 ! ! A48 A(5,6,10) 118.9374 estimate D2E/DX2 ! ! A49 A(5,6,11) 119.7246 estimate D2E/DX2 ! ! A50 A(5,6,12) 115.064 estimate D2E/DX2 ! ! A51 A(7,6,10) 100.274 estimate D2E/DX2 ! ! A52 A(7,6,11) 78.3254 estimate D2E/DX2 ! ! A53 A(7,6,12) 41.612 estimate D2E/DX2 ! ! A54 A(10,6,11) 114.4239 estimate D2E/DX2 ! ! A55 A(10,6,12) 64.3867 estimate D2E/DX2 ! ! A56 A(11,6,12) 111.6405 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.1777 estimate D2E/DX2 ! ! D2 D(6,1,2,5) -0.0015 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -94.2665 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 176.6549 estimate D2E/DX2 ! ! D5 D(7,1,2,5) 112.4757 estimate D2E/DX2 ! ! D6 D(7,1,2,8) 18.2107 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 39.2758 estimate D2E/DX2 ! ! D8 D(10,1,2,5) -24.9034 estimate D2E/DX2 ! ! D9 D(10,1,2,8) -119.1684 estimate D2E/DX2 ! ! D10 D(11,1,2,3) 85.6097 estimate D2E/DX2 ! ! D11 D(11,1,2,5) 21.4305 estimate D2E/DX2 ! ! D12 D(11,1,2,8) -72.8345 estimate D2E/DX2 ! ! D13 D(12,1,2,3) -34.059 estimate D2E/DX2 ! ! D14 D(12,1,2,5) -98.2382 estimate D2E/DX2 ! ! D15 D(12,1,2,8) 167.4969 estimate D2E/DX2 ! ! D16 D(2,1,6,5) 0.003 estimate D2E/DX2 ! ! D17 D(1,2,3,4) -64.1805 estimate D2E/DX2 ! ! D18 D(1,2,3,13) -176.6563 estimate D2E/DX2 ! ! D19 D(1,2,3,14) 34.0569 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -39.2796 estimate D2E/DX2 ! ! D21 D(1,2,3,16) -85.6134 estimate D2E/DX2 ! ! D22 D(5,2,3,4) -0.0015 estimate D2E/DX2 ! ! D23 D(5,2,3,13) -112.4773 estimate D2E/DX2 ! ! D24 D(5,2,3,14) 98.2359 estimate D2E/DX2 ! ! D25 D(5,2,3,15) 24.8994 estimate D2E/DX2 ! ! D26 D(5,2,3,16) -21.4344 estimate D2E/DX2 ! ! D27 D(8,2,3,4) 94.2637 estimate D2E/DX2 ! ! D28 D(8,2,3,13) -18.2122 estimate D2E/DX2 ! ! D29 D(8,2,3,14) -167.499 estimate D2E/DX2 ! ! D30 D(8,2,3,15) 119.1646 estimate D2E/DX2 ! ! D31 D(8,2,3,16) 72.8308 estimate D2E/DX2 ! ! D32 D(1,2,5,4) 128.4871 estimate D2E/DX2 ! ! D33 D(1,2,5,6) 0.0023 estimate D2E/DX2 ! ! D34 D(1,2,5,9) -115.7553 estimate D2E/DX2 ! ! D35 D(3,2,5,4) 0.0023 estimate D2E/DX2 ! ! D36 D(3,2,5,6) -128.4824 estimate D2E/DX2 ! ! D37 D(3,2,5,9) 115.76 estimate D2E/DX2 ! ! D38 D(8,2,5,4) -115.7554 estimate D2E/DX2 ! ! D39 D(8,2,5,6) 115.7599 estimate D2E/DX2 ! ! D40 D(8,2,5,9) 0.0023 estimate D2E/DX2 ! ! D41 D(2,3,4,5) 0.003 estimate D2E/DX2 ! ! D42 D(3,4,5,2) -0.0015 estimate D2E/DX2 ! ! D43 D(3,4,5,6) 64.1777 estimate D2E/DX2 ! ! D44 D(3,4,5,9) -94.2664 estimate D2E/DX2 ! ! D45 D(13,4,5,2) 21.4305 estimate D2E/DX2 ! ! D46 D(13,4,5,6) 85.6096 estimate D2E/DX2 ! ! D47 D(13,4,5,9) -72.8345 estimate D2E/DX2 ! ! D48 D(14,4,5,2) -24.9034 estimate D2E/DX2 ! ! D49 D(14,4,5,6) 39.2758 estimate D2E/DX2 ! ! D50 D(14,4,5,9) -119.1683 estimate D2E/DX2 ! ! D51 D(15,4,5,2) -98.2381 estimate D2E/DX2 ! ! D52 D(15,4,5,6) -34.059 estimate D2E/DX2 ! ! D53 D(15,4,5,9) 167.4969 estimate D2E/DX2 ! ! D54 D(16,4,5,2) 112.4755 estimate D2E/DX2 ! ! D55 D(16,4,5,6) 176.6547 estimate D2E/DX2 ! ! D56 D(16,4,5,9) 18.2106 estimate D2E/DX2 ! ! D57 D(2,5,6,1) -0.0015 estimate D2E/DX2 ! ! D58 D(2,5,6,7) -21.4344 estimate D2E/DX2 ! ! D59 D(2,5,6,10) 98.2359 estimate D2E/DX2 ! ! D60 D(2,5,6,11) -112.4774 estimate D2E/DX2 ! ! D61 D(2,5,6,12) 24.8994 estimate D2E/DX2 ! ! D62 D(4,5,6,1) -64.1805 estimate D2E/DX2 ! ! D63 D(4,5,6,7) -85.6134 estimate D2E/DX2 ! ! D64 D(4,5,6,10) 34.0569 estimate D2E/DX2 ! ! D65 D(4,5,6,11) -176.6564 estimate D2E/DX2 ! ! D66 D(4,5,6,12) -39.2796 estimate D2E/DX2 ! ! D67 D(9,5,6,1) 94.2636 estimate D2E/DX2 ! ! D68 D(9,5,6,7) 72.8307 estimate D2E/DX2 ! ! D69 D(9,5,6,10) -167.499 estimate D2E/DX2 ! ! D70 D(9,5,6,11) -18.2123 estimate D2E/DX2 ! ! D71 D(9,5,6,12) 119.1645 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103096 -1.220125 0.177004 2 6 0 1.428360 0.000016 -0.411729 3 6 0 1.103060 1.220153 0.176989 4 6 0 -1.103097 1.220134 0.176940 5 6 0 -1.428361 -0.000038 -0.411728 6 6 0 -1.103059 -1.220143 0.177055 7 1 0 1.328177 -2.147044 -0.344232 8 1 0 1.614802 0.000012 -1.486833 9 1 0 -1.614803 -0.000092 -1.486832 10 1 0 -1.112768 -1.300203 1.260916 11 1 0 -1.328130 -2.147097 -0.344122 12 1 0 1.112840 -1.300247 1.260860 13 1 0 1.328130 2.147079 -0.344238 14 1 0 1.112771 1.300270 1.260847 15 1 0 -1.112840 1.300314 1.260792 16 1 0 -1.328176 2.147026 -0.344345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393251 0.000000 3 C 2.440278 1.393249 0.000000 4 C 3.289704 2.871148 2.206157 0.000000 5 C 2.871148 2.856721 2.871158 1.393250 0.000000 6 C 2.206155 2.871156 3.289682 2.440277 1.393249 7 H 1.086981 2.150456 3.414728 4.185762 3.494666 8 H 2.125778 1.091150 2.125777 3.412303 3.227490 9 H 3.412302 3.227489 3.412342 2.125778 1.091150 10 H 2.468062 3.308420 3.526611 2.743574 2.141907 11 H 2.653622 3.494696 4.185763 3.414731 2.150460 12 H 1.086857 2.141913 2.743590 3.526695 3.308443 13 H 3.414732 2.150461 1.086980 2.653624 3.494697 14 H 2.743574 2.141907 1.086858 2.468065 3.308423 15 H 3.526696 3.308444 2.468049 1.086857 2.141913 16 H 4.185761 3.494665 2.653637 1.086981 2.150456 6 7 8 9 10 6 C 0.000000 7 H 2.653638 0.000000 8 H 3.412341 2.448988 0.000000 9 H 2.125777 3.817862 3.229605 0.000000 10 H 1.086857 3.041686 4.084155 3.080981 0.000000 11 H 1.086980 2.656307 3.817946 2.448999 1.827500 12 H 2.468047 1.827500 3.080983 4.084146 2.225608 13 H 4.185763 4.294123 2.449000 3.817947 4.518656 14 H 3.526612 3.808760 3.080982 4.084157 3.422789 15 H 2.743590 4.518732 4.084147 3.080984 2.600517 16 H 3.414727 5.049282 3.817862 2.448989 3.808760 11 12 13 14 15 11 H 0.000000 12 H 3.041621 0.000000 13 H 5.049323 3.808772 0.000000 14 H 4.518657 2.600517 1.827502 0.000000 15 H 3.808772 3.422947 3.041622 2.225611 0.000000 16 H 4.294123 4.518731 2.656306 3.041687 1.827500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103097 -1.220124 0.177004 2 6 0 1.428360 0.000017 -0.411729 3 6 0 1.103059 1.220154 0.176989 4 6 0 -1.103098 1.220133 0.176940 5 6 0 -1.428361 -0.000039 -0.411728 6 6 0 -1.103058 -1.220144 0.177055 7 1 0 1.328178 -2.147043 -0.344232 8 1 0 1.614802 0.000013 -1.486833 9 1 0 -1.614803 -0.000093 -1.486832 10 1 0 -1.112767 -1.300204 1.260916 11 1 0 -1.328129 -2.147098 -0.344122 12 1 0 1.112841 -1.300246 1.260860 13 1 0 1.328129 2.147080 -0.344238 14 1 0 1.112770 1.300271 1.260847 15 1 0 -1.112841 1.300313 1.260792 16 1 0 -1.328177 2.147025 -0.344345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422004 3.5680842 2.2807073 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1566081219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543093038 A.U. after 12 cycles Convg = 0.5908D-08 -V/T = 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36757 -0.35433 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22870 -0.21272 Alpha virt. eigenvalues -- 0.00173 0.00849 0.09661 0.11580 0.12927 Alpha virt. eigenvalues -- 0.13499 0.14033 0.17726 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23227 0.23469 0.26874 0.32840 Alpha virt. eigenvalues -- 0.36270 0.40853 0.48514 0.49957 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64802 0.67155 0.70492 0.72818 Alpha virt. eigenvalues -- 0.78200 0.79565 0.83967 0.85406 0.87103 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89971 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95475 0.98041 1.01379 1.09323 Alpha virt. eigenvalues -- 1.13664 1.21496 1.21878 1.27789 1.42534 Alpha virt. eigenvalues -- 1.52996 1.53127 1.53263 1.60709 1.64522 Alpha virt. eigenvalues -- 1.73579 1.78185 1.81258 1.86666 1.89401 Alpha virt. eigenvalues -- 1.96337 2.01950 2.05468 2.05784 2.06435 Alpha virt. eigenvalues -- 2.07104 2.13718 2.17962 2.25903 2.25977 Alpha virt. eigenvalues -- 2.30135 2.31336 2.35457 2.50908 2.51901 Alpha virt. eigenvalues -- 2.56674 2.58143 2.76021 2.81150 2.85086 Alpha virt. eigenvalues -- 2.89330 4.11767 4.27094 4.29068 4.38722 Alpha virt. eigenvalues -- 4.42739 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092665 0.566538 -0.042817 -0.021206 -0.023342 0.107738 2 C 0.566538 4.723901 0.566541 -0.023342 -0.041609 -0.023343 3 C -0.042817 0.566541 5.092661 0.107737 -0.023343 -0.021205 4 C -0.021206 -0.023342 0.107737 5.092665 0.566539 -0.042817 5 C -0.023342 -0.041609 -0.023343 0.566539 4.723901 0.566540 6 C 0.107738 -0.023343 -0.021205 -0.042817 0.566540 5.092661 7 H 0.364837 -0.025868 0.005212 0.000207 0.000375 -0.007195 8 H -0.054237 0.377114 -0.054238 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054237 0.377114 -0.054238 10 H -0.013128 -0.001342 0.001184 -0.008933 -0.035403 0.370468 11 H -0.007195 0.000375 0.000207 0.005212 -0.025868 0.364837 12 H 0.370468 -0.035402 -0.008933 0.001183 -0.001342 -0.013128 13 H 0.005212 -0.025868 0.364837 -0.007195 0.000375 0.000207 14 H -0.008933 -0.035403 0.370468 -0.013128 -0.001342 0.001184 15 H 0.001183 -0.001342 -0.013128 0.370468 -0.035402 -0.008933 16 H 0.000207 0.000375 -0.007195 0.364836 -0.025868 0.005212 7 8 9 10 11 12 1 C 0.364837 -0.054237 0.000339 -0.013128 -0.007195 0.370468 2 C -0.025868 0.377114 -0.001130 -0.001342 0.000375 -0.035402 3 C 0.005212 -0.054238 0.000339 0.001184 0.000207 -0.008933 4 C 0.000207 0.000339 -0.054237 -0.008933 0.005212 0.001183 5 C 0.000375 -0.001130 0.377114 -0.035403 -0.025868 -0.001342 6 C -0.007195 0.000339 -0.054238 0.370468 0.364837 -0.013128 7 H 0.567530 -0.007039 0.000054 0.000863 -0.001475 -0.041536 8 H -0.007039 0.617650 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617650 0.005751 -0.007039 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575640 -0.041536 -0.003868 11 H -0.001475 0.000054 -0.007039 -0.041536 0.567529 0.000863 12 H -0.041536 0.005751 -0.000052 -0.003868 0.000863 0.575638 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008933 0.001183 0.000207 2 C -0.025868 -0.035403 -0.001342 0.000375 3 C 0.364837 0.370468 -0.013128 -0.007195 4 C -0.007195 -0.013128 0.370468 0.364836 5 C 0.000375 -0.001342 -0.035402 -0.025868 6 C 0.000207 0.001184 -0.008933 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567528 -0.041535 0.000863 -0.001475 14 H -0.041535 0.575640 -0.003868 0.000863 15 H 0.000863 -0.003868 0.575638 -0.041536 16 H -0.001475 0.000863 -0.041536 0.567530 Mulliken atomic charges: 1 1 C -0.338328 2 C -0.020196 3 C -0.338326 4 C -0.338328 5 C -0.020196 6 C -0.338326 7 H 0.144306 8 H 0.117049 9 H 0.117049 10 H 0.145593 11 H 0.144308 12 H 0.145594 13 H 0.144308 14 H 0.145592 15 H 0.145594 16 H 0.144306 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048428 2 C 0.096853 3 C -0.048426 4 C -0.048428 5 C 0.096853 6 C -0.048425 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.4630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4870 YY= -35.5679 ZZ= -35.6119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5981 YY= 2.3210 ZZ= 2.2771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 1.2147 XYY= 0.0000 XXY= -0.0001 XXZ= -2.5281 XZZ= 0.0000 YZZ= 0.0001 YYZ= -1.5456 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0312 YYYY= -319.1226 ZZZZ= -94.8283 XXXY= -0.0004 XXXZ= 0.0001 YYYX= 0.0004 YYYZ= 0.0029 ZZZX= 0.0001 ZZZY= 0.0031 XXYY= -119.4666 XXZZ= -79.0002 YYZZ= -70.2655 XXYZ= 0.0011 YYXZ= 0.0000 ZZXY= -0.0003 N-N= 2.251566081219D+02 E-N=-9.924607113955D+02 KE= 2.321695305500D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010862 0.000008725 0.000009211 2 6 0.000015274 -0.000000066 -0.000017480 3 6 0.000010594 -0.000009160 0.000009853 4 6 -0.000010932 -0.000008491 0.000009351 5 6 -0.000015172 0.000000441 -0.000017510 6 6 -0.000010442 0.000008556 0.000009115 7 1 0.000008422 0.000001994 -0.000000188 8 1 -0.000002313 0.000000048 0.000016364 9 1 0.000002264 0.000000010 0.000016388 10 1 -0.000006365 0.000001012 -0.000008103 11 1 -0.000008638 0.000002071 -0.000000644 12 1 0.000006397 0.000001394 -0.000008192 13 1 0.000008683 -0.000002048 -0.000000630 14 1 0.000006246 -0.000000939 -0.000008943 15 1 -0.000006345 -0.000001454 -0.000008396 16 1 -0.000008536 -0.000002095 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017510 RMS 0.000008540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016534 RMS 0.000003599 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02228 0.02650 0.02928 0.03208 0.03554 Eigenvalues --- 0.03592 0.03817 0.03932 0.04134 0.04936 Eigenvalues --- 0.05034 0.05106 0.05424 0.05753 0.06177 Eigenvalues --- 0.06277 0.07401 0.10946 0.11670 0.12351 Eigenvalues --- 0.13246 0.13265 0.14804 0.14981 0.15364 Eigenvalues --- 0.15470 0.15483 0.16402 0.27727 0.27819 Eigenvalues --- 0.28013 0.28488 0.28625 0.29415 0.30671 Eigenvalues --- 0.31137 0.34680 0.34680 0.37471 0.41385 Eigenvalues --- 0.45484 0.45597 RFO step: Lambda=-1.98328566D-08 EMin= 2.22812113D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004377 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 2.63286 -0.00001 0.00000 -0.00002 -0.00002 2.63284 R2 4.16903 0.00001 0.00000 0.00021 0.00021 4.16923 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R4 4.66396 0.00000 0.00000 0.00018 0.00018 4.66414 R5 5.01462 0.00001 0.00000 0.00021 0.00021 5.01483 R6 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R7 2.63286 -0.00001 0.00000 -0.00002 -0.00002 2.63284 R8 5.39842 0.00001 0.00000 0.00027 0.00027 5.39869 R9 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R10 4.16903 0.00001 0.00000 0.00021 0.00021 4.16924 R11 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R13 4.66394 0.00000 0.00000 0.00018 0.00018 4.66411 R14 5.01465 0.00001 0.00000 0.00021 0.00021 5.01486 R15 2.63286 -0.00001 0.00000 -0.00002 -0.00002 2.63284 R16 5.01462 0.00001 0.00000 0.00021 0.00021 5.01483 R17 4.66397 0.00000 0.00000 0.00018 0.00018 4.66414 R18 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R19 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R20 2.63286 -0.00001 0.00000 -0.00002 -0.00002 2.63284 R21 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R22 5.01465 0.00001 0.00000 0.00021 0.00021 5.01486 R23 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R24 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R25 4.66393 0.00000 0.00000 0.00018 0.00018 4.66411 A1 1.80645 0.00000 0.00000 0.00001 0.00001 1.80646 A2 2.08958 0.00000 0.00000 -0.00002 -0.00002 2.08956 A3 2.00821 0.00000 0.00000 0.00000 0.00000 2.00821 A4 2.02287 0.00000 0.00000 0.00000 0.00000 2.02287 A5 2.07586 0.00000 0.00000 -0.00001 -0.00001 2.07585 A6 1.94856 0.00000 0.00000 0.00001 0.00001 1.94856 A7 1.36705 0.00000 0.00000 0.00003 0.00003 1.36708 A8 1.99707 0.00000 0.00000 0.00001 0.00001 1.99708 A9 0.72627 0.00000 0.00000 -0.00003 -0.00003 0.72623 A10 1.12375 0.00000 0.00000 0.00003 0.00003 1.12377 A11 1.75006 0.00000 0.00000 0.00000 0.00000 1.75006 A12 2.13398 -0.00001 0.00000 -0.00005 -0.00005 2.13393 A13 1.33515 0.00000 0.00000 -0.00001 -0.00001 1.33513 A14 2.04455 0.00000 0.00000 0.00002 0.00002 2.04457 A15 1.33516 0.00000 0.00000 -0.00002 -0.00002 1.33514 A16 2.04456 0.00000 0.00000 0.00002 0.00002 2.04458 A17 1.74251 0.00000 0.00000 0.00001 0.00001 1.74251 A18 1.80644 0.00000 0.00000 0.00002 0.00002 1.80645 A19 2.08959 0.00000 0.00000 -0.00002 -0.00002 2.08957 A20 2.07585 0.00000 0.00000 0.00000 0.00000 2.07584 A21 2.00824 0.00000 0.00000 0.00000 0.00000 2.00825 A22 2.02282 0.00000 0.00000 0.00000 0.00000 2.02282 A23 1.99707 0.00000 0.00000 0.00001 0.00001 1.99708 A24 1.94849 0.00000 0.00000 0.00001 0.00001 1.94851 A25 1.36704 0.00000 0.00000 0.00003 0.00003 1.36707 A26 1.12376 0.00000 0.00000 0.00003 0.00003 1.12379 A27 1.75011 0.00000 0.00000 0.00000 0.00000 1.75011 A28 0.72627 0.00000 0.00000 -0.00003 -0.00003 0.72623 A29 1.80645 0.00000 0.00000 0.00001 0.00001 1.80646 A30 2.02287 0.00000 0.00000 0.00000 0.00000 2.02286 A31 2.00821 0.00000 0.00000 0.00000 0.00000 2.00821 A32 2.07586 0.00000 0.00000 -0.00001 -0.00001 2.07585 A33 2.08958 0.00000 0.00000 -0.00002 -0.00002 2.08956 A34 0.72627 0.00000 0.00000 -0.00003 -0.00003 0.72623 A35 1.75006 0.00000 0.00000 0.00000 0.00000 1.75006 A36 1.36705 0.00000 0.00000 0.00003 0.00003 1.36708 A37 1.12375 0.00000 0.00000 0.00003 0.00003 1.12377 A38 1.94855 0.00000 0.00000 0.00001 0.00001 1.94856 A39 1.99707 0.00000 0.00000 0.00001 0.00001 1.99708 A40 1.33515 0.00000 0.00000 -0.00001 -0.00001 1.33513 A41 1.33515 0.00000 0.00000 -0.00002 -0.00002 1.33514 A42 1.74251 0.00000 0.00000 0.00001 0.00001 1.74251 A43 2.13397 -0.00001 0.00000 -0.00004 -0.00004 2.13393 A44 2.04456 0.00000 0.00000 0.00002 0.00002 2.04458 A45 2.04455 0.00000 0.00000 0.00002 0.00002 2.04458 A46 1.80644 0.00000 0.00000 0.00002 0.00002 1.80645 A47 2.02282 0.00000 0.00000 0.00000 0.00000 2.02282 A48 2.07585 0.00000 0.00000 -0.00001 -0.00001 2.07584 A49 2.08959 0.00000 0.00000 -0.00002 -0.00002 2.08957 A50 2.00825 0.00000 0.00000 0.00000 0.00000 2.00825 A51 1.75011 0.00000 0.00000 0.00000 0.00000 1.75011 A52 1.36704 0.00000 0.00000 0.00003 0.00003 1.36707 A53 0.72627 0.00000 0.00000 -0.00003 -0.00003 0.72623 A54 1.99707 0.00000 0.00000 0.00001 0.00001 1.99708 A55 1.12376 0.00000 0.00000 0.00003 0.00003 1.12379 A56 1.94849 0.00000 0.00000 0.00001 0.00001 1.94851 D1 1.12011 0.00000 0.00000 0.00000 0.00000 1.12011 D2 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D3 -1.64526 0.00000 0.00000 0.00000 0.00000 -1.64526 D4 3.08321 0.00000 0.00000 0.00001 0.00001 3.08322 D5 1.96307 0.00000 0.00000 0.00002 0.00002 1.96309 D6 0.31784 0.00000 0.00000 0.00002 0.00002 0.31786 D7 0.68549 0.00000 0.00000 0.00002 0.00002 0.68551 D8 -0.43465 0.00000 0.00000 0.00002 0.00002 -0.43462 D9 -2.07988 0.00000 0.00000 0.00003 0.00003 -2.07986 D10 1.49417 0.00000 0.00000 -0.00002 -0.00002 1.49415 D11 0.37403 0.00000 0.00000 -0.00001 -0.00001 0.37402 D12 -1.27120 0.00000 0.00000 -0.00001 -0.00001 -1.27121 D13 -0.59444 0.00000 0.00000 -0.00001 -0.00001 -0.59445 D14 -1.71458 0.00000 0.00000 -0.00001 -0.00001 -1.71459 D15 2.92337 0.00000 0.00000 0.00000 0.00000 2.92337 D16 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D17 -1.12016 0.00000 0.00000 0.00001 0.00001 -1.12015 D18 -3.08323 0.00000 0.00000 -0.00001 -0.00001 -3.08325 D19 0.59440 0.00000 0.00000 0.00002 0.00002 0.59442 D20 -0.68556 0.00000 0.00000 -0.00001 -0.00001 -0.68557 D21 -1.49424 0.00000 0.00000 0.00002 0.00002 -1.49421 D22 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D23 -1.96310 0.00000 0.00000 -0.00002 -0.00002 -1.96312 D24 1.71454 0.00000 0.00000 0.00001 0.00001 1.71455 D25 0.43458 0.00000 0.00000 -0.00002 -0.00002 0.43456 D26 -0.37410 0.00000 0.00000 0.00002 0.00002 -0.37408 D27 1.64521 0.00000 0.00000 0.00000 0.00000 1.64521 D28 -0.31786 0.00000 0.00000 -0.00002 -0.00002 -0.31788 D29 -2.92341 0.00000 0.00000 0.00001 0.00001 -2.92340 D30 2.07981 0.00000 0.00000 -0.00002 -0.00002 2.07979 D31 1.27114 0.00000 0.00000 0.00001 0.00001 1.27115 D32 2.24252 0.00000 0.00000 -0.00004 -0.00004 2.24248 D33 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D34 -2.02031 0.00000 0.00000 -0.00002 -0.00002 -2.02033 D35 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D36 -2.24244 0.00000 0.00000 0.00004 0.00004 -2.24241 D37 2.02039 0.00000 0.00000 0.00002 0.00002 2.02041 D38 -2.02031 0.00000 0.00000 -0.00002 -0.00002 -2.02033 D39 2.02039 0.00000 0.00000 0.00002 0.00002 2.02041 D40 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D41 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D42 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D43 1.12011 0.00000 0.00000 0.00000 0.00000 1.12011 D44 -1.64526 0.00000 0.00000 0.00000 0.00000 -1.64526 D45 0.37403 0.00000 0.00000 -0.00001 -0.00001 0.37402 D46 1.49417 0.00000 0.00000 -0.00002 -0.00002 1.49415 D47 -1.27120 0.00000 0.00000 -0.00001 -0.00001 -1.27121 D48 -0.43465 0.00000 0.00000 0.00002 0.00002 -0.43462 D49 0.68549 0.00000 0.00000 0.00002 0.00002 0.68551 D50 -2.07988 0.00000 0.00000 0.00003 0.00003 -2.07985 D51 -1.71458 0.00000 0.00000 -0.00001 -0.00001 -1.71459 D52 -0.59444 0.00000 0.00000 -0.00001 -0.00001 -0.59445 D53 2.92337 0.00000 0.00000 0.00000 0.00000 2.92337 D54 1.96307 0.00000 0.00000 0.00002 0.00002 1.96309 D55 3.08321 0.00000 0.00000 0.00002 0.00002 3.08322 D56 0.31784 0.00000 0.00000 0.00002 0.00002 0.31786 D57 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D58 -0.37410 0.00000 0.00000 0.00002 0.00002 -0.37408 D59 1.71454 0.00000 0.00000 0.00001 0.00001 1.71455 D60 -1.96310 0.00000 0.00000 -0.00002 -0.00002 -1.96312 D61 0.43458 0.00000 0.00000 -0.00002 -0.00002 0.43456 D62 -1.12016 0.00000 0.00000 0.00001 0.00001 -1.12015 D63 -1.49424 0.00000 0.00000 0.00002 0.00002 -1.49421 D64 0.59440 0.00000 0.00000 0.00002 0.00002 0.59442 D65 -3.08324 0.00000 0.00000 -0.00001 -0.00001 -3.08325 D66 -0.68556 0.00000 0.00000 -0.00001 -0.00001 -0.68557 D67 1.64521 0.00000 0.00000 0.00000 0.00000 1.64521 D68 1.27114 0.00000 0.00000 0.00001 0.00001 1.27115 D69 -2.92341 0.00000 0.00000 0.00001 0.00001 -2.92340 D70 -0.31786 0.00000 0.00000 -0.00002 -0.00002 -0.31788 D71 2.07981 0.00000 0.00000 -0.00002 -0.00002 2.07979 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000144 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-9.916443D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4681 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6536 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8567 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2062 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.468 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6536 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6536 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4681 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6536 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.468 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5017 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.724 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.0617 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.9017 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9378 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.644 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3262 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4238 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6121 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.386 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.2709 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2678 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.4983 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1443 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.4987 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.1444 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.8383 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.5012 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7247 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9374 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.0639 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.899 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4239 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.6405 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3254 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.3868 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.2741 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.612 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.5017 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.9016 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0617 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9379 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7241 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6121 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2709 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3261 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3861 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.6439 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4237 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.4983 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.4987 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.8382 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2677 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.1444 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.1444 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.5013 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.899 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.9374 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7246 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.064 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.274 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3254 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.612 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.4239 -DE/DX = 0.0 ! ! A55 A(10,6,12) 64.3867 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6405 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1777 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.0015 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.2665 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6549 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4757 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.2107 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.2758 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.9034 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.1684 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.6097 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4305 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.8345 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.059 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2382 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.4969 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.003 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1805 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6563 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.0569 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.2796 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6134 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) -0.0015 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4773 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2359 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.8994 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4344 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2637 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.2122 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.499 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.1646 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8308 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4871 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0023 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7553 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0023 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4824 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.76 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7554 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7599 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0023 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.003 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) -0.0015 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1777 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2664 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4305 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.6096 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.8345 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.9034 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2758 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1683 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2381 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.059 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.4969 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4755 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6547 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.2106 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) -0.0015 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4344 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.2359 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.4774 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.8994 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1805 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.6134 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.0569 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.6564 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.2796 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2636 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8307 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.499 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.2123 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.1645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103096 -1.220125 0.177004 2 6 0 1.428360 0.000016 -0.411729 3 6 0 1.103060 1.220153 0.176989 4 6 0 -1.103097 1.220134 0.176940 5 6 0 -1.428361 -0.000038 -0.411728 6 6 0 -1.103059 -1.220143 0.177055 7 1 0 1.328177 -2.147044 -0.344232 8 1 0 1.614802 0.000012 -1.486833 9 1 0 -1.614803 -0.000092 -1.486832 10 1 0 -1.112768 -1.300203 1.260916 11 1 0 -1.328130 -2.147097 -0.344122 12 1 0 1.112840 -1.300247 1.260860 13 1 0 1.328130 2.147079 -0.344238 14 1 0 1.112771 1.300270 1.260847 15 1 0 -1.112840 1.300314 1.260792 16 1 0 -1.328176 2.147026 -0.344345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393251 0.000000 3 C 2.440278 1.393249 0.000000 4 C 3.289704 2.871148 2.206157 0.000000 5 C 2.871148 2.856721 2.871158 1.393250 0.000000 6 C 2.206155 2.871156 3.289682 2.440277 1.393249 7 H 1.086981 2.150456 3.414728 4.185762 3.494666 8 H 2.125778 1.091150 2.125777 3.412303 3.227490 9 H 3.412302 3.227489 3.412342 2.125778 1.091150 10 H 2.468062 3.308420 3.526611 2.743574 2.141907 11 H 2.653622 3.494696 4.185763 3.414731 2.150460 12 H 1.086857 2.141913 2.743590 3.526695 3.308443 13 H 3.414732 2.150461 1.086980 2.653624 3.494697 14 H 2.743574 2.141907 1.086858 2.468065 3.308423 15 H 3.526696 3.308444 2.468049 1.086857 2.141913 16 H 4.185761 3.494665 2.653637 1.086981 2.150456 6 7 8 9 10 6 C 0.000000 7 H 2.653638 0.000000 8 H 3.412341 2.448988 0.000000 9 H 2.125777 3.817862 3.229605 0.000000 10 H 1.086857 3.041686 4.084155 3.080981 0.000000 11 H 1.086980 2.656307 3.817946 2.448999 1.827500 12 H 2.468047 1.827500 3.080983 4.084146 2.225608 13 H 4.185763 4.294123 2.449000 3.817947 4.518656 14 H 3.526612 3.808760 3.080982 4.084157 3.422789 15 H 2.743590 4.518732 4.084147 3.080984 2.600517 16 H 3.414727 5.049282 3.817862 2.448989 3.808760 11 12 13 14 15 11 H 0.000000 12 H 3.041621 0.000000 13 H 5.049323 3.808772 0.000000 14 H 4.518657 2.600517 1.827502 0.000000 15 H 3.808772 3.422947 3.041622 2.225611 0.000000 16 H 4.294123 4.518731 2.656306 3.041687 1.827500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103097 -1.220124 0.177004 2 6 0 1.428360 0.000017 -0.411729 3 6 0 1.103059 1.220154 0.176989 4 6 0 -1.103098 1.220133 0.176940 5 6 0 -1.428361 -0.000039 -0.411728 6 6 0 -1.103058 -1.220144 0.177055 7 1 0 1.328178 -2.147043 -0.344232 8 1 0 1.614802 0.000013 -1.486833 9 1 0 -1.614803 -0.000093 -1.486832 10 1 0 -1.112767 -1.300204 1.260916 11 1 0 -1.328129 -2.147098 -0.344122 12 1 0 1.112841 -1.300246 1.260860 13 1 0 1.328129 2.147080 -0.344238 14 1 0 1.112770 1.300271 1.260847 15 1 0 -1.112841 1.300313 1.260792 16 1 0 -1.328177 2.147025 -0.344345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422004 3.5680842 2.2807073 1|1|UNPC-CHWS-266|FOpt|RB3LYP|6-31G(d)|C6H10|MF2310|12-Mar-2013|0||# f req b3lyp/6-31g(d) geom=connectivity opt=noeigen||Title Card Required| |0,1|C,1.103096,-1.220125,0.177004|C,1.42836,0.000016,-0.411729|C,1.10 306,1.220153,0.176989|C,-1.103097,1.220134,0.17694|C,-1.428361,-0.0000 38,-0.411728|C,-1.103059,-1.220143,0.177055|H,1.328177,-2.147044,-0.34 4232|H,1.614802,0.000012,-1.486833|H,-1.614803,-0.000092,-1.486832|H,- 1.112768,-1.300203,1.260916|H,-1.32813,-2.147097,-0.344122|H,1.11284,- 1.300247,1.26086|H,1.32813,2.147079,-0.344238|H,1.112771,1.30027,1.260 847|H,-1.11284,1.300314,1.260792|H,-1.328176,2.147026,-0.344345||Versi on=EM64W-G09RevC.01|State=1-A|HF=-234.543093|RMSD=5.908e-009|RMSF=8.54 0e-006|Dipole=0.0000006,0.0000012,0.0241691|Quadrupole=-3.418575,1.725 6413,1.6929337,-0.0000316,0.0000007,-0.0000016|PG=C01 [X(C6H10)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:11:03 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mf2310\3rdYearCompLab\BOAT_OPT631G_freq.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.103096,-1.220125,0.177004 C,0,1.42836,0.000016,-0.411729 C,0,1.10306,1.220153,0.176989 C,0,-1.103097,1.220134,0.17694 C,0,-1.428361,-0.000038,-0.411728 C,0,-1.103059,-1.220143,0.177055 H,0,1.328177,-2.147044,-0.344232 H,0,1.614802,0.000012,-1.486833 H,0,-1.614803,-0.000092,-1.486832 H,0,-1.112768,-1.300203,1.260916 H,0,-1.32813,-2.147097,-0.344122 H,0,1.11284,-1.300247,1.26086 H,0,1.32813,2.147079,-0.344238 H,0,1.112771,1.30027,1.260847 H,0,-1.11284,1.300314,1.260792 H,0,-1.328176,2.147026,-0.344345 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2062 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4681 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6536 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8567 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.2062 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.468 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.6536 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6536 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4681 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0912 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.6536 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.468 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5017 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.724 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.0617 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.9017 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.9378 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.644 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 78.3262 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.4238 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 41.6121 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 64.386 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 100.2709 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 122.2678 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.4983 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.1443 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.4987 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.1444 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.8383 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.5012 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.7247 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.9374 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.0639 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.899 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.4239 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.6405 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 78.3254 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 64.3868 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 100.2741 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 41.612 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.5017 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.9016 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.0617 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.9379 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.7241 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 41.6121 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 100.2709 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 78.3261 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 64.3861 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.6439 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.4237 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.4983 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.4987 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.8382 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 122.2677 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.1444 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.1444 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.5013 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.899 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.9374 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.7246 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.064 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 100.274 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 78.3254 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 41.612 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.4239 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 64.3867 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.6405 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1777 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.0015 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -94.2665 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.6549 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 112.4757 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 18.2107 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.2758 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -24.9034 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -119.1684 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 85.6097 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 21.4305 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -72.8345 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.059 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -98.2382 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 167.4969 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.003 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.1805 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.6563 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.0569 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.2796 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -85.6134 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) -0.0015 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -112.4773 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 98.2359 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 24.8994 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -21.4344 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 94.2637 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -18.2122 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -167.499 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.1646 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 72.8308 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 128.4871 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0023 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -115.7553 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0023 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -128.4824 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 115.76 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -115.7554 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 115.7599 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0023 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.003 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) -0.0015 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.1777 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -94.2664 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 21.4305 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 85.6096 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -72.8345 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -24.9034 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.2758 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.1683 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -98.2381 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.059 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 167.4969 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 112.4755 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.6547 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 18.2106 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) -0.0015 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -21.4344 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 98.2359 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -112.4774 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 24.8994 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.1805 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -85.6134 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.0569 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.6564 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.2796 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 94.2636 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 72.8307 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -167.499 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -18.2123 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.1645 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103096 -1.220125 0.177004 2 6 0 1.428360 0.000016 -0.411729 3 6 0 1.103060 1.220153 0.176989 4 6 0 -1.103097 1.220134 0.176940 5 6 0 -1.428361 -0.000038 -0.411728 6 6 0 -1.103059 -1.220143 0.177055 7 1 0 1.328177 -2.147044 -0.344232 8 1 0 1.614802 0.000012 -1.486833 9 1 0 -1.614803 -0.000092 -1.486832 10 1 0 -1.112768 -1.300203 1.260916 11 1 0 -1.328130 -2.147097 -0.344122 12 1 0 1.112840 -1.300247 1.260860 13 1 0 1.328130 2.147079 -0.344238 14 1 0 1.112771 1.300270 1.260847 15 1 0 -1.112840 1.300314 1.260792 16 1 0 -1.328176 2.147026 -0.344345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393251 0.000000 3 C 2.440278 1.393249 0.000000 4 C 3.289704 2.871148 2.206157 0.000000 5 C 2.871148 2.856721 2.871158 1.393250 0.000000 6 C 2.206155 2.871156 3.289682 2.440277 1.393249 7 H 1.086981 2.150456 3.414728 4.185762 3.494666 8 H 2.125778 1.091150 2.125777 3.412303 3.227490 9 H 3.412302 3.227489 3.412342 2.125778 1.091150 10 H 2.468062 3.308420 3.526611 2.743574 2.141907 11 H 2.653622 3.494696 4.185763 3.414731 2.150460 12 H 1.086857 2.141913 2.743590 3.526695 3.308443 13 H 3.414732 2.150461 1.086980 2.653624 3.494697 14 H 2.743574 2.141907 1.086858 2.468065 3.308423 15 H 3.526696 3.308444 2.468049 1.086857 2.141913 16 H 4.185761 3.494665 2.653637 1.086981 2.150456 6 7 8 9 10 6 C 0.000000 7 H 2.653638 0.000000 8 H 3.412341 2.448988 0.000000 9 H 2.125777 3.817862 3.229605 0.000000 10 H 1.086857 3.041686 4.084155 3.080981 0.000000 11 H 1.086980 2.656307 3.817946 2.448999 1.827500 12 H 2.468047 1.827500 3.080983 4.084146 2.225608 13 H 4.185763 4.294123 2.449000 3.817947 4.518656 14 H 3.526612 3.808760 3.080982 4.084157 3.422789 15 H 2.743590 4.518732 4.084147 3.080984 2.600517 16 H 3.414727 5.049282 3.817862 2.448989 3.808760 11 12 13 14 15 11 H 0.000000 12 H 3.041621 0.000000 13 H 5.049323 3.808772 0.000000 14 H 4.518657 2.600517 1.827502 0.000000 15 H 3.808772 3.422947 3.041622 2.225611 0.000000 16 H 4.294123 4.518731 2.656306 3.041687 1.827500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103097 -1.220124 0.177004 2 6 0 1.428360 0.000017 -0.411729 3 6 0 1.103059 1.220154 0.176989 4 6 0 -1.103098 1.220133 0.176940 5 6 0 -1.428361 -0.000039 -0.411728 6 6 0 -1.103058 -1.220144 0.177055 7 1 0 1.328178 -2.147043 -0.344232 8 1 0 1.614802 0.000013 -1.486833 9 1 0 -1.614803 -0.000093 -1.486832 10 1 0 -1.112767 -1.300204 1.260916 11 1 0 -1.328129 -2.147098 -0.344122 12 1 0 1.112841 -1.300246 1.260860 13 1 0 1.328129 2.147080 -0.344238 14 1 0 1.112770 1.300271 1.260847 15 1 0 -1.112841 1.300313 1.260792 16 1 0 -1.328177 2.147025 -0.344345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422004 3.5680842 2.2807073 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1566081219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mf2310\3rdYearCompLab\BOAT_OPT631G_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093038 A.U. after 1 cycles Convg = 0.3940D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.27D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36757 -0.35433 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22870 -0.21272 Alpha virt. eigenvalues -- 0.00173 0.00849 0.09661 0.11580 0.12927 Alpha virt. eigenvalues -- 0.13499 0.14033 0.17726 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23227 0.23469 0.26874 0.32840 Alpha virt. eigenvalues -- 0.36270 0.40853 0.48514 0.49957 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64802 0.67155 0.70492 0.72818 Alpha virt. eigenvalues -- 0.78200 0.79565 0.83967 0.85406 0.87103 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89971 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95475 0.98041 1.01379 1.09323 Alpha virt. eigenvalues -- 1.13664 1.21496 1.21878 1.27789 1.42534 Alpha virt. eigenvalues -- 1.52996 1.53127 1.53263 1.60709 1.64522 Alpha virt. eigenvalues -- 1.73579 1.78185 1.81258 1.86666 1.89401 Alpha virt. eigenvalues -- 1.96337 2.01950 2.05468 2.05784 2.06435 Alpha virt. eigenvalues -- 2.07104 2.13718 2.17962 2.25903 2.25977 Alpha virt. eigenvalues -- 2.30135 2.31336 2.35457 2.50908 2.51901 Alpha virt. eigenvalues -- 2.56674 2.58143 2.76021 2.81150 2.85086 Alpha virt. eigenvalues -- 2.89330 4.11767 4.27094 4.29068 4.38722 Alpha virt. eigenvalues -- 4.42739 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092665 0.566538 -0.042817 -0.021206 -0.023342 0.107738 2 C 0.566538 4.723902 0.566541 -0.023342 -0.041609 -0.023343 3 C -0.042817 0.566541 5.092661 0.107737 -0.023343 -0.021205 4 C -0.021206 -0.023342 0.107737 5.092665 0.566539 -0.042817 5 C -0.023342 -0.041609 -0.023343 0.566539 4.723901 0.566540 6 C 0.107738 -0.023343 -0.021205 -0.042817 0.566540 5.092660 7 H 0.364837 -0.025868 0.005212 0.000207 0.000375 -0.007195 8 H -0.054237 0.377114 -0.054238 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054237 0.377114 -0.054238 10 H -0.013128 -0.001342 0.001184 -0.008933 -0.035403 0.370468 11 H -0.007195 0.000375 0.000207 0.005212 -0.025868 0.364837 12 H 0.370468 -0.035402 -0.008933 0.001183 -0.001342 -0.013128 13 H 0.005212 -0.025868 0.364837 -0.007195 0.000375 0.000207 14 H -0.008933 -0.035403 0.370468 -0.013128 -0.001342 0.001184 15 H 0.001183 -0.001342 -0.013128 0.370468 -0.035402 -0.008933 16 H 0.000207 0.000375 -0.007195 0.364836 -0.025868 0.005212 7 8 9 10 11 12 1 C 0.364837 -0.054237 0.000339 -0.013128 -0.007195 0.370468 2 C -0.025868 0.377114 -0.001130 -0.001342 0.000375 -0.035402 3 C 0.005212 -0.054238 0.000339 0.001184 0.000207 -0.008933 4 C 0.000207 0.000339 -0.054237 -0.008933 0.005212 0.001183 5 C 0.000375 -0.001130 0.377114 -0.035403 -0.025868 -0.001342 6 C -0.007195 0.000339 -0.054238 0.370468 0.364837 -0.013128 7 H 0.567530 -0.007039 0.000054 0.000863 -0.001475 -0.041536 8 H -0.007039 0.617650 -0.000315 -0.000052 0.000054 0.005751 9 H 0.000054 -0.000315 0.617650 0.005751 -0.007039 -0.000052 10 H 0.000863 -0.000052 0.005751 0.575640 -0.041536 -0.003868 11 H -0.001475 0.000054 -0.007039 -0.041536 0.567529 0.000863 12 H -0.041536 0.005751 -0.000052 -0.003868 0.000863 0.575638 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005751 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008933 0.001183 0.000207 2 C -0.025868 -0.035403 -0.001342 0.000375 3 C 0.364837 0.370468 -0.013128 -0.007195 4 C -0.007195 -0.013128 0.370468 0.364836 5 C 0.000375 -0.001342 -0.035402 -0.025868 6 C 0.000207 0.001184 -0.008933 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005751 -0.007039 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567528 -0.041535 0.000863 -0.001475 14 H -0.041535 0.575640 -0.003868 0.000863 15 H 0.000863 -0.003868 0.575638 -0.041536 16 H -0.001475 0.000863 -0.041536 0.567530 Mulliken atomic charges: 1 1 C -0.338328 2 C -0.020196 3 C -0.338326 4 C -0.338329 5 C -0.020196 6 C -0.338325 7 H 0.144306 8 H 0.117049 9 H 0.117049 10 H 0.145593 11 H 0.144308 12 H 0.145594 13 H 0.144308 14 H 0.145593 15 H 0.145594 16 H 0.144307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048428 2 C 0.096853 3 C -0.048426 4 C -0.048428 5 C 0.096853 6 C -0.048425 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081498 2 C -0.122209 3 C 0.081503 4 C 0.081497 5 C -0.122210 6 C 0.081505 7 H -0.008564 8 H 0.004157 9 H 0.004157 10 H -0.013913 11 H -0.008561 12 H -0.013912 13 H -0.008561 14 H -0.013913 15 H -0.013911 16 H -0.008563 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059022 2 C -0.118052 3 C 0.059029 4 C 0.059023 5 C -0.118052 6 C 0.059030 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.4630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4870 YY= -35.5679 ZZ= -35.6119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5981 YY= 2.3210 ZZ= 2.2771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 1.2147 XYY= 0.0000 XXY= -0.0001 XXZ= -2.5281 XZZ= 0.0000 YZZ= 0.0001 YYZ= -1.5456 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0312 YYYY= -319.1226 ZZZZ= -94.8283 XXXY= -0.0004 XXXZ= 0.0001 YYYX= 0.0004 YYYZ= 0.0029 ZZZX= 0.0001 ZZZY= 0.0031 XXYY= -119.4666 XXZZ= -79.0002 YYZZ= -70.2655 XXYZ= 0.0011 YYXZ= 0.0000 ZZXY= -0.0003 N-N= 2.251566081219D+02 E-N=-9.924607136635D+02 KE= 2.321695312126D+02 Exact polarizability: 72.786 0.000 80.957 0.000 -0.001 55.245 Approx polarizability: 124.857 -0.001 140.124 0.000 -0.002 81.669 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.5704 -8.0735 -0.0010 0.0004 0.0004 15.1664 Low frequencies --- 17.3800 135.5552 261.8472 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.5704 135.5002 261.8472 Red. masses -- 9.1596 2.2434 6.7733 Frc consts -- 1.5192 0.0243 0.2736 IR Inten -- 0.3346 0.0000 0.2882 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.04 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.04 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.04 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.04 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 339.4043 384.9949 401.5325 Red. masses -- 4.4919 2.0937 1.7248 Frc consts -- 0.3049 0.1828 0.1638 IR Inten -- 0.0000 6.3207 1.9708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.02 -0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.02 0.09 -0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.02 -0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.02 0.09 0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.27 8 1 0.00 0.17 0.00 -0.53 0.00 -0.08 -0.11 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.08 -0.11 0.00 -0.10 10 1 -0.21 -0.16 0.05 0.25 -0.06 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 12 1 -0.21 0.16 -0.05 0.25 0.06 0.09 0.08 -0.37 -0.05 13 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28 14 1 0.21 0.16 0.05 0.25 -0.06 0.09 0.08 0.37 -0.05 15 1 0.21 -0.16 -0.05 0.25 0.06 -0.09 0.08 -0.37 0.05 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 -0.02 0.04 0.28 7 8 9 A A A Frequencies -- 404.0473 437.1645 747.6039 Red. masses -- 2.0927 1.8405 1.4066 Frc consts -- 0.2013 0.2072 0.4632 IR Inten -- 0.1493 0.0659 0.0133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.12 0.12 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.12 -0.12 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.19 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01 13 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 14 1 -0.17 0.19 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01 15 1 0.17 0.19 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 769.5260 783.2820 831.8084 Red. masses -- 1.4515 1.1066 1.0966 Frc consts -- 0.5064 0.4000 0.4470 IR Inten -- 39.7868 1.7053 23.3136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 14 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 15 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 16 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 13 14 15 A A A Frequencies -- 865.0270 960.7016 982.0030 Red. masses -- 1.1891 1.0634 1.2360 Frc consts -- 0.5242 0.5783 0.7022 IR Inten -- 0.0000 0.0000 2.4293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.02 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.02 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.28 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.28 0.00 -0.06 10 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 12 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 14 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 0.04 0.22 0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07 16 17 18 A A A Frequencies -- 989.4793 1013.1397 1020.3278 Red. masses -- 1.0830 1.3885 1.2413 Frc consts -- 0.6247 0.8397 0.7614 IR Inten -- 0.0936 0.2412 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 14 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 15 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 16 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.4450 1040.7825 1080.0804 Red. masses -- 1.4368 1.4141 1.3453 Frc consts -- 0.9111 0.9025 0.9246 IR Inten -- 0.1729 42.6140 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.11 0.25 -0.21 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.34 0.00 0.07 0.45 0.00 0.09 0.43 0.00 0.03 9 1 -0.34 0.00 0.07 0.45 0.00 -0.09 -0.43 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 11 1 -0.11 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03 13 1 0.11 -0.25 -0.21 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03 16 1 -0.11 -0.25 -0.21 -0.13 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1081.3798 1284.8665 1286.6642 Red. masses -- 1.3304 1.3793 2.1733 Frc consts -- 0.9166 1.3416 2.1198 IR Inten -- 7.2712 0.8683 0.2263 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.05 -0.04 -0.43 0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 25 26 27 A A A Frequencies -- 1293.9473 1305.2652 1447.7148 Red. masses -- 2.0191 1.2587 1.3209 Frc consts -- 1.9918 1.2635 1.6311 IR Inten -- 0.5651 0.0000 3.9939 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1279 1542.4744 1556.7160 Red. masses -- 1.1880 1.3406 1.2923 Frc consts -- 1.4923 1.8793 1.8451 IR Inten -- 0.0000 0.3413 5.4689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.19 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 16 1 0.03 0.20 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2052 1639.2473 3134.8420 Red. masses -- 1.8789 3.4702 1.0844 Frc consts -- 2.7468 5.4940 6.2785 IR Inten -- 0.2016 0.0000 8.5981 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3138.0466 3147.7733 3151.7394 Red. masses -- 1.0856 1.0583 1.0615 Frc consts -- 6.2986 6.1780 6.2125 IR Inten -- 33.3451 0.0000 10.6997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3157.2696 3162.8944 3226.1218 Red. masses -- 1.0553 1.0596 1.1165 Frc consts -- 6.1977 6.2454 6.8468 IR Inten -- 31.5342 5.3146 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.29 0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31 13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.03 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.03 -0.31 16 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2115 3237.4404 3241.2089 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2106 14.6171 48.4203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27190 505.80119 791.30769 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17124 0.10946 Rotational constants (GHZ): 4.44220 3.56808 2.28071 1 imaginary frequencies ignored. Zero-point vibrational energy 369549.5 (Joules/Mol) 88.32445 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.95 376.74 488.33 553.92 577.72 (Kelvin) 581.33 628.98 1075.63 1107.17 1126.97 1196.79 1244.58 1382.23 1412.88 1423.64 1457.68 1468.02 1492.65 1497.45 1553.99 1555.86 1848.63 1851.22 1861.70 1877.98 2082.94 2100.80 2219.27 2239.76 2266.37 2358.51 4510.33 4514.94 4528.94 4534.64 4542.60 4550.69 4641.66 4643.23 4657.95 4663.37 Zero-point correction= 0.140754 (Hartree/Particle) Thermal correction to Energy= 0.147088 Thermal correction to Enthalpy= 0.148032 Thermal correction to Gibbs Free Energy= 0.111345 Sum of electronic and zero-point Energies= -234.402339 Sum of electronic and thermal Energies= -234.396005 Sum of electronic and thermal Enthalpies= -234.395061 Sum of electronic and thermal Free Energies= -234.431748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.299 24.516 77.214 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.521 18.554 11.496 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.649 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.019 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.609611D-51 -51.214947 -117.926775 Total V=0 0.336704D+14 13.527249 31.147641 Vib (Bot) 0.144490D-63 -63.840162 -146.997406 Vib (Bot) 1 0.150242D+01 0.176792 0.407080 Vib (Bot) 2 0.741099D+00 -0.130124 -0.299621 Vib (Bot) 3 0.547297D+00 -0.261777 -0.602764 Vib (Bot) 4 0.467984D+00 -0.329769 -0.759320 Vib (Bot) 5 0.443392D+00 -0.353212 -0.813301 Vib (Bot) 6 0.439817D+00 -0.356728 -0.821397 Vib (Bot) 7 0.396328D+00 -0.401945 -0.925513 Vib (V=0) 0.798057D+01 0.902034 2.077010 Vib (V=0) 1 0.208344D+01 0.318781 0.734020 Vib (V=0) 2 0.139400D+01 0.144261 0.332174 Vib (V=0) 3 0.124131D+01 0.093879 0.216164 Vib (V=0) 4 0.118484D+01 0.073661 0.169610 Vib (V=0) 5 0.116828D+01 0.067546 0.155531 Vib (V=0) 6 0.116591D+01 0.066666 0.153504 Vib (V=0) 7 0.113803D+01 0.056152 0.129294 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144350D+06 5.159417 11.879998 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010849 0.000008698 0.000009231 2 6 0.000015285 -0.000000160 -0.000017493 3 6 0.000010586 -0.000009119 0.000009886 4 6 -0.000010927 -0.000008455 0.000009382 5 6 -0.000015178 0.000000348 -0.000017520 6 6 -0.000010433 0.000008535 0.000009133 7 1 0.000008416 0.000002023 -0.000000180 8 1 -0.000002311 0.000000062 0.000016352 9 1 0.000002262 0.000000024 0.000016378 10 1 -0.000006364 0.000001021 -0.000008132 11 1 -0.000008632 0.000002101 -0.000000635 12 1 0.000006396 0.000001404 -0.000008220 13 1 0.000008690 -0.000002023 -0.000000646 14 1 0.000006245 -0.000000937 -0.000008934 15 1 -0.000006343 -0.000001452 -0.000008388 16 1 -0.000008542 -0.000002071 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017520 RMS 0.000008540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016523 RMS 0.000003597 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01495 0.00192 0.00354 0.00500 0.00608 Eigenvalues --- 0.01027 0.01124 0.01223 0.01353 0.01395 Eigenvalues --- 0.01431 0.01546 0.01559 0.01603 0.02098 Eigenvalues --- 0.02296 0.03136 0.04303 0.05524 0.05791 Eigenvalues --- 0.07579 0.07585 0.08224 0.08688 0.08800 Eigenvalues --- 0.09503 0.09554 0.09595 0.26584 0.27176 Eigenvalues --- 0.27247 0.27300 0.27816 0.28278 0.30232 Eigenvalues --- 0.31002 0.34389 0.34847 0.35592 0.36701 Eigenvalues --- 0.38197 0.50517 Eigenvalue 1 is -1.50D-02 should be greater than 0.000000 Eigenvector: R2 R10 R22 R14 R5 1 0.33993 -0.33993 0.23877 -0.23877 0.23877 R16 R4 R17 R25 R13 1 -0.23877 0.13678 -0.13678 0.13677 -0.13676 Angle between quadratic step and forces= 65.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017300 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63282 R2 4.16903 0.00001 0.00000 0.00119 0.00119 4.17022 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 4.66396 0.00000 0.00000 0.00084 0.00084 4.66480 R5 5.01462 0.00001 0.00000 0.00119 0.00119 5.01581 R6 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R7 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R8 5.39842 0.00001 0.00000 0.00054 0.00054 5.39896 R9 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R10 4.16903 0.00001 0.00000 0.00119 0.00119 4.17023 R11 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R12 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R13 4.66394 0.00000 0.00000 0.00087 0.00087 4.66481 R14 5.01465 0.00001 0.00000 0.00117 0.00117 5.01582 R15 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R16 5.01462 0.00001 0.00000 0.00120 0.00120 5.01582 R17 4.66397 0.00000 0.00000 0.00084 0.00084 4.66481 R18 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R19 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R20 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63282 R21 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R22 5.01465 0.00001 0.00000 0.00116 0.00116 5.01581 R23 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R24 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R25 4.66393 0.00000 0.00000 0.00087 0.00087 4.66480 A1 1.80645 0.00000 0.00000 -0.00013 -0.00013 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.00821 0.00000 0.00000 -0.00013 -0.00013 2.00807 A4 2.02287 0.00000 0.00000 -0.00020 -0.00020 2.02267 A5 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A6 1.94856 0.00000 0.00000 0.00000 0.00000 1.94856 A7 1.36705 0.00000 0.00000 0.00016 0.00016 1.36721 A8 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A9 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A10 1.12375 0.00000 0.00000 -0.00001 -0.00001 1.12374 A11 1.75006 0.00000 0.00000 -0.00011 -0.00011 1.74995 A12 2.13398 -0.00001 0.00000 0.00004 0.00004 2.13401 A13 1.33515 0.00000 0.00000 0.00013 0.00013 1.33527 A14 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A15 1.33516 0.00000 0.00000 0.00012 0.00012 1.33528 A16 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A17 1.74251 0.00000 0.00000 0.00005 0.00005 1.74256 A18 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A19 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A20 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A21 2.00824 0.00000 0.00000 -0.00017 -0.00017 2.00807 A22 2.02282 0.00000 0.00000 -0.00015 -0.00015 2.02267 A23 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A24 1.94849 0.00000 0.00000 0.00006 0.00006 1.94856 A25 1.36704 0.00000 0.00000 0.00017 0.00017 1.36721 A26 1.12376 0.00000 0.00000 -0.00002 -0.00002 1.12374 A27 1.75011 0.00000 0.00000 -0.00016 -0.00016 1.74995 A28 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A29 1.80645 0.00000 0.00000 -0.00013 -0.00013 1.80632 A30 2.02287 0.00000 0.00000 -0.00020 -0.00020 2.02267 A31 2.00821 0.00000 0.00000 -0.00013 -0.00013 2.00807 A32 2.07586 0.00000 0.00000 0.00003 0.00003 2.07589 A33 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A34 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A35 1.75006 0.00000 0.00000 -0.00011 -0.00011 1.74995 A36 1.36705 0.00000 0.00000 0.00016 0.00016 1.36721 A37 1.12375 0.00000 0.00000 -0.00001 -0.00001 1.12374 A38 1.94855 0.00000 0.00000 0.00001 0.00001 1.94856 A39 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A40 1.33515 0.00000 0.00000 0.00013 0.00013 1.33528 A41 1.33515 0.00000 0.00000 0.00012 0.00012 1.33527 A42 1.74251 0.00000 0.00000 0.00005 0.00005 1.74256 A43 2.13397 -0.00001 0.00000 0.00004 0.00004 2.13401 A44 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A45 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A46 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A47 2.02282 0.00000 0.00000 -0.00015 -0.00015 2.02267 A48 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A49 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A50 2.00825 0.00000 0.00000 -0.00017 -0.00017 2.00807 A51 1.75011 0.00000 0.00000 -0.00016 -0.00016 1.74995 A52 1.36704 0.00000 0.00000 0.00017 0.00017 1.36721 A53 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A54 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A55 1.12376 0.00000 0.00000 -0.00002 -0.00002 1.12374 A56 1.94849 0.00000 0.00000 0.00006 0.00006 1.94856 D1 1.12011 0.00000 0.00000 0.00027 0.00027 1.12038 D2 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D3 -1.64526 0.00000 0.00000 -0.00009 -0.00009 -1.64535 D4 3.08321 0.00000 0.00000 0.00024 0.00024 3.08345 D5 1.96307 0.00000 0.00000 0.00000 0.00000 1.96307 D6 0.31784 0.00000 0.00000 -0.00012 -0.00012 0.31772 D7 0.68549 0.00000 0.00000 0.00039 0.00039 0.68589 D8 -0.43465 0.00000 0.00000 0.00015 0.00015 -0.43449 D9 -2.07988 0.00000 0.00000 0.00004 0.00004 -2.07984 D10 1.49417 0.00000 0.00000 0.00015 0.00015 1.49432 D11 0.37403 0.00000 0.00000 -0.00009 -0.00009 0.37394 D12 -1.27120 0.00000 0.00000 -0.00021 -0.00021 -1.27141 D13 -0.59444 0.00000 0.00000 0.00045 0.00045 -0.59399 D14 -1.71458 0.00000 0.00000 0.00021 0.00021 -1.71437 D15 2.92337 0.00000 0.00000 0.00010 0.00010 2.92347 D16 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D17 -1.12016 0.00000 0.00000 -0.00022 -0.00022 -1.12038 D18 -3.08323 0.00000 0.00000 -0.00021 -0.00021 -3.08345 D19 0.59440 0.00000 0.00000 -0.00042 -0.00042 0.59399 D20 -0.68556 0.00000 0.00000 -0.00033 -0.00033 -0.68589 D21 -1.49424 0.00000 0.00000 -0.00008 -0.00008 -1.49432 D22 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D23 -1.96310 0.00000 0.00000 0.00003 0.00003 -1.96307 D24 1.71454 0.00000 0.00000 -0.00018 -0.00018 1.71436 D25 0.43458 0.00000 0.00000 -0.00009 -0.00009 0.43449 D26 -0.37410 0.00000 0.00000 0.00016 0.00016 -0.37394 D27 1.64521 0.00000 0.00000 0.00014 0.00014 1.64535 D28 -0.31786 0.00000 0.00000 0.00015 0.00015 -0.31772 D29 -2.92341 0.00000 0.00000 -0.00006 -0.00006 -2.92347 D30 2.07981 0.00000 0.00000 0.00003 0.00003 2.07984 D31 1.27114 0.00000 0.00000 0.00027 0.00027 1.27141 D32 2.24252 0.00000 0.00000 -0.00012 -0.00012 2.24240 D33 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D34 -2.02031 0.00000 0.00000 -0.00008 -0.00008 -2.02039 D35 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D36 -2.24244 0.00000 0.00000 0.00004 0.00004 -2.24240 D37 2.02039 0.00000 0.00000 0.00000 0.00000 2.02039 D38 -2.02031 0.00000 0.00000 -0.00008 -0.00008 -2.02039 D39 2.02039 0.00000 0.00000 0.00000 0.00000 2.02039 D40 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D41 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D42 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D43 1.12011 0.00000 0.00000 0.00027 0.00027 1.12038 D44 -1.64526 0.00000 0.00000 -0.00009 -0.00009 -1.64535 D45 0.37403 0.00000 0.00000 -0.00009 -0.00009 0.37394 D46 1.49417 0.00000 0.00000 0.00015 0.00015 1.49432 D47 -1.27120 0.00000 0.00000 -0.00021 -0.00021 -1.27141 D48 -0.43465 0.00000 0.00000 0.00015 0.00015 -0.43449 D49 0.68549 0.00000 0.00000 0.00039 0.00039 0.68589 D50 -2.07988 0.00000 0.00000 0.00004 0.00004 -2.07984 D51 -1.71458 0.00000 0.00000 0.00021 0.00021 -1.71437 D52 -0.59444 0.00000 0.00000 0.00045 0.00045 -0.59399 D53 2.92337 0.00000 0.00000 0.00010 0.00010 2.92347 D54 1.96307 0.00000 0.00000 0.00000 0.00000 1.96307 D55 3.08321 0.00000 0.00000 0.00024 0.00024 3.08344 D56 0.31784 0.00000 0.00000 -0.00012 -0.00012 0.31772 D57 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D58 -0.37410 0.00000 0.00000 0.00016 0.00016 -0.37394 D59 1.71454 0.00000 0.00000 -0.00017 -0.00017 1.71437 D60 -1.96310 0.00000 0.00000 0.00003 0.00003 -1.96307 D61 0.43458 0.00000 0.00000 -0.00009 -0.00009 0.43449 D62 -1.12016 0.00000 0.00000 -0.00022 -0.00022 -1.12038 D63 -1.49424 0.00000 0.00000 -0.00009 -0.00009 -1.49432 D64 0.59440 0.00000 0.00000 -0.00042 -0.00042 0.59399 D65 -3.08324 0.00000 0.00000 -0.00021 -0.00021 -3.08345 D66 -0.68556 0.00000 0.00000 -0.00033 -0.00033 -0.68589 D67 1.64521 0.00000 0.00000 0.00014 0.00014 1.64535 D68 1.27114 0.00000 0.00000 0.00027 0.00027 1.27141 D69 -2.92341 0.00000 0.00000 -0.00006 -0.00006 -2.92347 D70 -0.31786 0.00000 0.00000 0.00015 0.00015 -0.31772 D71 2.07981 0.00000 0.00000 0.00003 0.00003 2.07984 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-3.496504D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4681 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6536 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8567 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0912 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2062 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.468 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6536 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6536 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4681 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0912 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6536 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.468 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5017 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.724 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.0617 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.9017 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9378 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.644 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3262 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4238 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6121 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.386 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.2709 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2678 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.4983 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1443 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.4987 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.1444 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.8383 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.5012 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7247 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9374 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.0639 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.899 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4239 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.6405 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3254 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.3868 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.2741 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.612 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.5017 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.9016 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0617 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9379 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7241 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6121 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2709 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3261 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3861 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.6439 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4237 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.4983 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.4987 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.8382 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2677 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.1444 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.1444 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.5013 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.899 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.9374 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7246 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.064 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.274 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3254 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.612 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.4239 -DE/DX = 0.0 ! ! A55 A(10,6,12) 64.3867 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6405 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1777 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.0015 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.2665 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6549 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4757 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.2107 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.2758 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.9034 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.1684 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.6097 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4305 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.8345 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.059 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2382 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.4969 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.003 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1805 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6563 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.0569 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.2796 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6134 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) -0.0015 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4773 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2359 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.8994 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4344 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2637 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.2122 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.499 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.1646 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.8308 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4871 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0023 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7553 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0023 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4824 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.76 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7554 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7599 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0023 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.003 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) -0.0015 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1777 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2664 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4305 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.6096 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.8345 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.9034 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2758 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1683 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.2381 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.059 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.4969 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4755 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6547 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.2106 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) -0.0015 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4344 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.2359 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.4774 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.8994 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1805 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.6134 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.0569 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.6564 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.2796 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2636 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.8307 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.499 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.2123 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.1645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RB3LYP|6-31G(d)|C6H10|MF2310|12-Mar-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Tit le Card Required||0,1|C,1.103096,-1.220125,0.177004|C,1.42836,0.000016 ,-0.411729|C,1.10306,1.220153,0.176989|C,-1.103097,1.220134,0.17694|C, -1.428361,-0.000038,-0.411728|C,-1.103059,-1.220143,0.177055|H,1.32817 7,-2.147044,-0.344232|H,1.614802,0.000012,-1.486833|H,-1.614803,-0.000 092,-1.486832|H,-1.112768,-1.300203,1.260916|H,-1.32813,-2.147097,-0.3 44122|H,1.11284,-1.300247,1.26086|H,1.32813,2.147079,-0.344238|H,1.112 771,1.30027,1.260847|H,-1.11284,1.300314,1.260792|H,-1.328176,2.147026 ,-0.344345||Version=EM64W-G09RevC.01|State=1-A|HF=-234.543093|RMSD=3.9 40e-009|RMSF=8.540e-006|ZeroPoint=0.140754|Thermal=0.1470877|Dipole=0. 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HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:12:26 2013.