Entering Link 1 = C:\G09W\l1.exe PID= 2184. 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 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\DIELS_ALDER_TS_freq2.chk ---------------------------------------------------------------------- # freq=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,18=120,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.42714 -1.41251 0.49412 C -0.42901 1.41254 0.49378 C 1.52989 -0.68739 -0.23045 H 2.03806 -1.2204 0.551 H 1.4246 -1.22215 -1.15218 C 1.53 0.68854 -0.23011 H 2.03738 1.22134 0.55197 H 1.4239 1.22379 -1.15143 H -0.12442 1.0443 1.452 H -0.12307 -1.04347 1.45223 C -1.29413 0.69647 -0.29065 H -1.82985 1.20508 -1.07093 C -1.29356 -0.69787 -0.29056 H -1.82858 -1.20716 -1.07085 H -0.35576 -2.47846 0.38126 H -0.35855 2.47847 0.38009 The following ModRedundant input section has been read: B 2 6 D B 1 3 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2092 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.4733 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.485 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0708 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.3701 calculate D2E/DX2 analytically ! ! R6 R(1,15) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.2104 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.4745 calculate D2E/DX2 analytically ! ! R9 R(2,8) 2.4851 calculate D2E/DX2 analytically ! ! R10 R(2,9) 1.0708 calculate D2E/DX2 analytically ! ! R11 R(2,11) 1.3699 calculate D2E/DX2 analytically ! ! R12 R(2,16) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.0738 calculate D2E/DX2 analytically ! ! R14 R(3,5) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(3,6) 1.3759 calculate D2E/DX2 analytically ! ! R16 R(3,10) 2.3855 calculate D2E/DX2 analytically ! ! R17 R(3,13) 2.8241 calculate D2E/DX2 analytically ! ! R18 R(3,15) 2.6717 calculate D2E/DX2 analytically ! ! R19 R(6,7) 1.0738 calculate D2E/DX2 analytically ! ! R20 R(6,8) 1.0708 calculate D2E/DX2 analytically ! ! R21 R(6,9) 2.386 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.8248 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.6726 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.0745 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.3943 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.0745 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 42.8265 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 70.7085 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 127.0828 calculate D2E/DX2 analytically ! ! A4 A(4,1,15) 90.7599 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 110.7792 calculate D2E/DX2 analytically ! ! A6 A(5,1,13) 92.9719 calculate D2E/DX2 analytically ! ! A7 A(5,1,15) 87.5296 calculate D2E/DX2 analytically ! ! A8 A(10,1,13) 120.8146 calculate D2E/DX2 analytically ! ! A9 A(10,1,15) 114.6519 calculate D2E/DX2 analytically ! ! A10 A(13,1,15) 119.9603 calculate D2E/DX2 analytically ! ! A11 A(7,2,8) 42.8212 calculate D2E/DX2 analytically ! ! A12 A(7,2,9) 70.6621 calculate D2E/DX2 analytically ! ! A13 A(7,2,11) 127.0529 calculate D2E/DX2 analytically ! ! A14 A(7,2,16) 90.7895 calculate D2E/DX2 analytically ! ! A15 A(8,2,9) 110.7465 calculate D2E/DX2 analytically ! ! A16 A(8,2,11) 92.9852 calculate D2E/DX2 analytically ! ! A17 A(8,2,16) 87.5008 calculate D2E/DX2 analytically ! ! A18 A(9,2,11) 120.8184 calculate D2E/DX2 analytically ! ! A19 A(9,2,16) 114.6624 calculate D2E/DX2 analytically ! ! A20 A(11,2,16) 119.9659 calculate D2E/DX2 analytically ! ! A21 A(1,3,6) 109.1599 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 115.1563 calculate D2E/DX2 analytically ! ! A23 A(4,3,6) 119.7467 calculate D2E/DX2 analytically ! ! A24 A(4,3,10) 74.9587 calculate D2E/DX2 analytically ! ! A25 A(4,3,13) 119.13 calculate D2E/DX2 analytically ! ! A26 A(4,3,15) 80.4807 calculate D2E/DX2 analytically ! ! A27 A(5,3,6) 119.9741 calculate D2E/DX2 analytically ! ! A28 A(5,3,10) 117.6779 calculate D2E/DX2 analytically ! ! A29 A(5,3,13) 83.1953 calculate D2E/DX2 analytically ! ! A30 A(5,3,15) 78.0471 calculate D2E/DX2 analytically ! ! A31 A(6,3,10) 98.5775 calculate D2E/DX2 analytically ! ! A32 A(6,3,13) 90.2173 calculate D2E/DX2 analytically ! ! A33 A(6,3,15) 132.0974 calculate D2E/DX2 analytically ! ! A34 A(10,3,13) 47.2886 calculate D2E/DX2 analytically ! ! A35 A(10,3,15) 41.3542 calculate D2E/DX2 analytically ! ! A36 A(13,3,15) 45.3121 calculate D2E/DX2 analytically ! ! A37 A(2,6,3) 109.1202 calculate D2E/DX2 analytically ! ! A38 A(3,6,7) 119.763 calculate D2E/DX2 analytically ! ! A39 A(3,6,8) 119.9761 calculate D2E/DX2 analytically ! ! A40 A(3,6,9) 98.5816 calculate D2E/DX2 analytically ! ! A41 A(3,6,11) 90.156 calculate D2E/DX2 analytically ! ! A42 A(3,6,16) 132.0466 calculate D2E/DX2 analytically ! ! A43 A(7,6,8) 115.1812 calculate D2E/DX2 analytically ! ! A44 A(7,6,9) 74.9408 calculate D2E/DX2 analytically ! ! A45 A(7,6,11) 119.1199 calculate D2E/DX2 analytically ! ! A46 A(7,6,16) 80.5196 calculate D2E/DX2 analytically ! ! A47 A(8,6,9) 117.6037 calculate D2E/DX2 analytically ! ! A48 A(8,6,11) 83.1714 calculate D2E/DX2 analytically ! ! A49 A(8,6,16) 77.9751 calculate D2E/DX2 analytically ! ! A50 A(9,6,11) 47.2716 calculate D2E/DX2 analytically ! ! A51 A(9,6,16) 41.3422 calculate D2E/DX2 analytically ! ! A52 A(11,6,16) 45.2953 calculate D2E/DX2 analytically ! ! A53 A(2,11,12) 118.8996 calculate D2E/DX2 analytically ! ! A54 A(2,11,13) 121.4958 calculate D2E/DX2 analytically ! ! A55 A(6,11,12) 121.0209 calculate D2E/DX2 analytically ! ! A56 A(6,11,13) 89.8158 calculate D2E/DX2 analytically ! ! A57 A(12,11,13) 118.2686 calculate D2E/DX2 analytically ! ! A58 A(1,13,11) 121.4594 calculate D2E/DX2 analytically ! ! A59 A(1,13,14) 118.9192 calculate D2E/DX2 analytically ! ! A60 A(3,13,11) 89.811 calculate D2E/DX2 analytically ! ! A61 A(3,13,14) 121.0001 calculate D2E/DX2 analytically ! ! A62 A(11,13,14) 118.2778 calculate D2E/DX2 analytically ! ! D1 D(4,1,13,11) -54.8323 calculate D2E/DX2 analytically ! ! D2 D(4,1,13,14) 111.7045 calculate D2E/DX2 analytically ! ! D3 D(5,1,13,11) -83.0284 calculate D2E/DX2 analytically ! ! D4 D(5,1,13,14) 83.5085 calculate D2E/DX2 analytically ! ! D5 D(10,1,13,11) 33.3697 calculate D2E/DX2 analytically ! ! D6 D(10,1,13,14) -160.0935 calculate D2E/DX2 analytically ! ! D7 D(15,1,13,11) -171.8885 calculate D2E/DX2 analytically ! ! D8 D(15,1,13,14) -5.3517 calculate D2E/DX2 analytically ! ! D9 D(7,2,11,12) -111.7936 calculate D2E/DX2 analytically ! ! D10 D(7,2,11,13) 54.7786 calculate D2E/DX2 analytically ! ! D11 D(8,2,11,12) -83.5485 calculate D2E/DX2 analytically ! ! D12 D(8,2,11,13) 83.0237 calculate D2E/DX2 analytically ! ! D13 D(9,2,11,12) 160.0827 calculate D2E/DX2 analytically ! ! D14 D(9,2,11,13) -33.3451 calculate D2E/DX2 analytically ! ! D15 D(16,2,11,12) 5.2863 calculate D2E/DX2 analytically ! ! D16 D(16,2,11,13) 171.8585 calculate D2E/DX2 analytically ! ! D17 D(1,3,6,2) -0.0466 calculate D2E/DX2 analytically ! ! D18 D(1,3,6,7) 102.6546 calculate D2E/DX2 analytically ! ! D19 D(1,3,6,8) -103.7512 calculate D2E/DX2 analytically ! ! D20 D(1,3,6,9) 25.1518 calculate D2E/DX2 analytically ! ! D21 D(1,3,6,11) -21.5498 calculate D2E/DX2 analytically ! ! D22 D(1,3,6,16) -2.4291 calculate D2E/DX2 analytically ! ! D23 D(4,3,6,2) -102.7581 calculate D2E/DX2 analytically ! ! D24 D(4,3,6,7) -0.0569 calculate D2E/DX2 analytically ! ! D25 D(4,3,6,8) 153.5373 calculate D2E/DX2 analytically ! ! D26 D(4,3,6,9) -77.5597 calculate D2E/DX2 analytically ! ! D27 D(4,3,6,11) -124.2613 calculate D2E/DX2 analytically ! ! D28 D(4,3,6,16) -105.1406 calculate D2E/DX2 analytically ! ! D29 D(5,3,6,2) 103.7596 calculate D2E/DX2 analytically ! ! D30 D(5,3,6,7) -153.5392 calculate D2E/DX2 analytically ! ! D31 D(5,3,6,8) 0.055 calculate D2E/DX2 analytically ! ! D32 D(5,3,6,9) 128.958 calculate D2E/DX2 analytically ! ! D33 D(5,3,6,11) 82.2564 calculate D2E/DX2 analytically ! ! D34 D(5,3,6,16) 101.3771 calculate D2E/DX2 analytically ! ! D35 D(10,3,6,2) -25.2373 calculate D2E/DX2 analytically ! ! D36 D(10,3,6,7) 77.4639 calculate D2E/DX2 analytically ! ! D37 D(10,3,6,8) -128.9419 calculate D2E/DX2 analytically ! ! D38 D(10,3,6,9) -0.0389 calculate D2E/DX2 analytically ! ! D39 D(10,3,6,11) -46.7405 calculate D2E/DX2 analytically ! ! D40 D(10,3,6,16) -27.6198 calculate D2E/DX2 analytically ! ! D41 D(13,3,6,2) 21.4947 calculate D2E/DX2 analytically ! ! D42 D(13,3,6,7) 124.196 calculate D2E/DX2 analytically ! ! D43 D(13,3,6,8) -82.2098 calculate D2E/DX2 analytically ! ! D44 D(13,3,6,9) 46.6932 calculate D2E/DX2 analytically ! ! D45 D(13,3,6,11) -0.0084 calculate D2E/DX2 analytically ! ! D46 D(13,3,6,16) 19.1122 calculate D2E/DX2 analytically ! ! D47 D(15,3,6,2) 2.2887 calculate D2E/DX2 analytically ! ! D48 D(15,3,6,7) 104.9899 calculate D2E/DX2 analytically ! ! D49 D(15,3,6,8) -101.4159 calculate D2E/DX2 analytically ! ! D50 D(15,3,6,9) 27.4871 calculate D2E/DX2 analytically ! ! D51 D(15,3,6,11) -19.2145 calculate D2E/DX2 analytically ! ! D52 D(15,3,6,16) -0.0938 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,11) 124.7762 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,14) -111.8079 calculate D2E/DX2 analytically ! ! D55 D(5,3,13,11) -120.162 calculate D2E/DX2 analytically ! ! D56 D(5,3,13,14) 3.2538 calculate D2E/DX2 analytically ! ! D57 D(6,3,13,11) 0.0171 calculate D2E/DX2 analytically ! ! D58 D(6,3,13,14) 123.4329 calculate D2E/DX2 analytically ! ! D59 D(10,3,13,11) 101.5238 calculate D2E/DX2 analytically ! ! D60 D(10,3,13,14) -135.0604 calculate D2E/DX2 analytically ! ! D61 D(15,3,13,11) 159.9367 calculate D2E/DX2 analytically ! ! D62 D(15,3,13,14) -76.6474 calculate D2E/DX2 analytically ! ! D63 D(3,6,11,12) -123.3989 calculate D2E/DX2 analytically ! ! D64 D(3,6,11,13) 0.0171 calculate D2E/DX2 analytically ! ! D65 D(7,6,11,12) 111.8679 calculate D2E/DX2 analytically ! ! D66 D(7,6,11,13) -124.7161 calculate D2E/DX2 analytically ! ! D67 D(8,6,11,12) -3.2079 calculate D2E/DX2 analytically ! ! D68 D(8,6,11,13) 120.2081 calculate D2E/DX2 analytically ! ! D69 D(9,6,11,12) 135.0278 calculate D2E/DX2 analytically ! ! D70 D(9,6,11,13) -101.5562 calculate D2E/DX2 analytically ! ! D71 D(16,6,11,12) 76.6146 calculate D2E/DX2 analytically ! ! D72 D(16,6,11,13) -159.9694 calculate D2E/DX2 analytically ! ! D73 D(2,11,13,1) -0.0176 calculate D2E/DX2 analytically ! ! D74 D(2,11,13,3) -40.9716 calculate D2E/DX2 analytically ! ! D75 D(2,11,13,14) -166.6378 calculate D2E/DX2 analytically ! ! D76 D(6,11,13,1) 40.9457 calculate D2E/DX2 analytically ! ! D77 D(6,11,13,3) -0.0083 calculate D2E/DX2 analytically ! ! D78 D(6,11,13,14) -125.6745 calculate D2E/DX2 analytically ! ! D79 D(12,11,13,1) 166.6365 calculate D2E/DX2 analytically ! ! D80 D(12,11,13,3) 125.6824 calculate D2E/DX2 analytically ! ! D81 D(12,11,13,14) 0.0162 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 -0.427136 -1.412507 0.494123 2 6 0 -0.429009 1.412536 0.493781 3 6 0 1.529891 -0.687394 -0.230446 4 1 0 2.038058 -1.220397 0.551004 5 1 0 1.424595 -1.222145 -1.152177 6 6 0 1.529997 0.688544 -0.230107 7 1 0 2.037379 1.221339 0.551969 8 1 0 1.423903 1.223785 -1.151434 9 1 0 -0.124424 1.044297 1.452002 10 1 0 -0.123070 -1.043466 1.452230 11 6 0 -1.294133 0.696467 -0.290649 12 1 0 -1.829846 1.205081 -1.070933 13 6 0 -1.293562 -0.697871 -0.290562 14 1 0 -1.828578 -1.207162 -1.070848 15 1 0 -0.355757 -2.478461 0.381256 16 1 0 -0.358546 2.478467 0.380090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825044 0.000000 3 C 2.209241 2.961672 0.000000 4 H 2.473322 3.608605 1.073774 0.000000 5 H 2.485045 3.617536 1.070810 1.810294 0.000000 6 C 2.961299 2.210403 1.375938 2.124221 2.124160 7 H 3.607537 2.474472 2.124377 2.441736 3.041419 8 H 3.617214 2.485084 2.124160 3.041300 2.445930 9 H 2.654252 1.070775 2.926797 3.258368 3.783909 10 H 1.070802 2.654085 2.385470 2.348188 3.034819 11 C 2.411498 1.369863 3.145442 3.935257 3.437264 12 H 3.356898 2.110382 3.946608 4.845029 4.060716 13 C 1.370084 2.411735 2.824112 3.475767 2.899245 14 H 2.110768 3.357034 3.500821 4.193024 3.254224 15 H 1.074287 3.893313 2.671660 2.709592 2.664470 16 H 3.893249 1.074290 3.736526 4.410728 4.384286 6 7 8 9 10 6 C 0.000000 7 H 1.073755 0.000000 8 H 1.070786 1.810508 0.000000 9 H 2.386034 2.348360 3.034372 0.000000 10 H 2.926217 3.256893 3.783202 2.087763 0.000000 11 C 2.824790 3.476272 2.899437 2.127449 2.726973 12 H 3.501763 4.193984 3.254798 3.049511 3.786212 13 C 3.146154 3.935530 3.437801 2.727373 2.127630 14 H 3.947223 4.845284 4.061358 3.786553 3.049832 15 H 3.736275 4.409622 4.384399 3.689151 1.805641 16 H 2.672594 2.711157 2.664004 1.805728 3.689030 11 12 13 14 15 11 C 0.000000 12 H 1.074486 0.000000 13 C 1.394338 2.125513 0.000000 14 H 2.125593 2.412243 1.074461 0.000000 15 H 3.378191 4.224958 2.121631 2.427758 0.000000 16 H 2.121494 2.427283 3.378336 4.224935 4.956929 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 -0.427134 -1.412507 0.494123 2 6 0 -0.429011 1.412536 0.493781 3 6 0 1.529892 -0.687391 -0.230446 4 1 0 2.038060 -1.220394 0.551004 5 1 0 1.424597 -1.222143 -1.152177 6 6 0 1.529996 0.688547 -0.230107 7 1 0 2.037377 1.221342 0.551969 8 1 0 1.423901 1.223787 -1.151434 9 1 0 -0.124426 1.044297 1.452002 10 1 0 -0.123068 -1.043466 1.452230 11 6 0 -1.294134 0.696465 -0.290649 12 1 0 -1.829848 1.205078 -1.070933 13 6 0 -1.293561 -0.697873 -0.290562 14 1 0 -1.828576 -1.207165 -1.070848 15 1 0 -0.355753 -2.478461 0.381256 16 1 0 -0.358550 2.478467 0.380090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454696 3.6234524 2.3542322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5481837032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) 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=4687320. SCF Done: E(RHF) = -231.603208422 A.U. after 12 cycles Convg = 0.6859D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.53D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.85D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.06D-05 2.17D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.99D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.53D-09 1.25D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.45D-10 2.63D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-12 3.07D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 2.92D-14 3.50D-08. Inverted reduced A of dimension 33 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.88D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 8.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 6.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-12 3.15D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.79D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.68 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17139 -11.16237 -11.16213 -11.15594 Alpha occ. eigenvalues -- -11.15553 -1.09753 -1.01488 -0.97893 -0.84877 Alpha occ. eigenvalues -- -0.79316 -0.71237 -0.67581 -0.63966 -0.59519 Alpha occ. eigenvalues -- -0.56717 -0.56499 -0.51449 -0.50041 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30291 -0.30088 Alpha virt. eigenvalues -- 0.14239 0.17295 0.26625 0.28092 0.31647 Alpha virt. eigenvalues -- 0.32852 0.33398 0.33552 0.35652 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44671 0.49575 0.53392 Alpha virt. eigenvalues -- 0.60230 0.66369 0.83946 0.88182 0.92839 Alpha virt. eigenvalues -- 0.97471 1.00373 1.00719 1.02729 1.06610 Alpha virt. eigenvalues -- 1.08580 1.08635 1.10663 1.12704 1.18701 Alpha virt. eigenvalues -- 1.20793 1.30189 1.31992 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37295 1.38082 1.39954 1.42614 1.44076 Alpha virt. eigenvalues -- 1.47229 1.52605 1.57274 1.63115 1.67550 Alpha virt. eigenvalues -- 1.78621 1.88029 1.92899 2.21313 2.29872 Alpha virt. eigenvalues -- 2.77283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308032 -0.029670 0.057099 -0.010790 -0.010061 -0.016163 2 C -0.029670 5.307789 -0.016118 0.001088 0.000840 0.057110 3 C 0.057099 -0.016118 5.343567 0.392385 0.396618 0.439536 4 H -0.010790 0.001088 0.392385 0.478638 -0.024589 -0.049500 5 H -0.010061 0.000840 0.396618 -0.024589 0.461763 -0.046135 6 C -0.016163 0.057110 0.439536 -0.049500 -0.046135 5.343316 7 H 0.001088 -0.010738 -0.049493 -0.002413 0.002163 0.392412 8 H 0.000840 -0.010032 -0.046152 0.002164 -0.002516 0.396616 9 H -0.000047 0.400326 -0.004668 0.000160 0.000012 -0.018102 10 H 0.400322 -0.000045 -0.018174 -0.001614 0.000591 -0.004679 11 C -0.102001 0.464886 -0.023481 0.000116 0.000716 -0.028600 12 H 0.002422 -0.039025 -0.000030 0.000001 0.000006 0.000678 13 C 0.464873 -0.101879 -0.028702 0.000491 -0.003435 -0.023474 14 H -0.038979 0.002419 0.000678 -0.000007 0.000067 -0.000030 15 H 0.391020 0.000194 -0.005136 -0.000034 -0.000222 0.000407 16 H 0.000194 0.391062 0.000406 -0.000009 -0.000011 -0.005120 7 8 9 10 11 12 1 C 0.001088 0.000840 -0.000047 0.400322 -0.102001 0.002422 2 C -0.010738 -0.010032 0.400326 -0.000045 0.464886 -0.039025 3 C -0.049493 -0.046152 -0.004668 -0.018174 -0.023481 -0.000030 4 H -0.002413 0.002164 0.000160 -0.001614 0.000116 0.000001 5 H 0.002163 -0.002516 0.000012 0.000591 0.000716 0.000006 6 C 0.392412 0.396616 -0.018102 -0.004679 -0.028600 0.000678 7 H 0.478550 -0.024565 -0.001607 0.000160 0.000490 -0.000006 8 H -0.024565 0.461698 0.000588 0.000012 -0.003425 0.000067 9 H -0.001607 0.000588 0.464871 0.004262 -0.053688 0.001906 10 H 0.000160 0.000012 0.004262 0.464895 0.000358 0.000042 11 C 0.000490 -0.003425 -0.053688 0.000358 5.237762 0.406087 12 H -0.000006 0.000067 0.001906 0.000042 0.406087 0.451226 13 C 0.000116 0.000715 0.000362 -0.053654 0.426659 -0.038928 14 H 0.000001 0.000006 0.000042 0.001903 -0.038921 -0.001636 15 H -0.000009 -0.000011 -0.000035 -0.024175 0.003350 -0.000044 16 H -0.000034 -0.000223 -0.024161 -0.000035 -0.046118 -0.002549 13 14 15 16 1 C 0.464873 -0.038979 0.391020 0.000194 2 C -0.101879 0.002419 0.000194 0.391062 3 C -0.028702 0.000678 -0.005136 0.000406 4 H 0.000491 -0.000007 -0.000034 -0.000009 5 H -0.003435 0.000067 -0.000222 -0.000011 6 C -0.023474 -0.000030 0.000407 -0.005120 7 H 0.000116 0.000001 -0.000009 -0.000034 8 H 0.000715 0.000006 -0.000011 -0.000223 9 H 0.000362 0.000042 -0.000035 -0.024161 10 H -0.053654 0.001903 -0.024175 -0.000035 11 C 0.426659 -0.038921 0.003350 -0.046118 12 H -0.038928 -0.001636 -0.000044 -0.002549 13 C 5.237747 0.406093 -0.046097 0.003346 14 H 0.406093 0.451146 -0.002545 -0.000044 15 H -0.046097 -0.002545 0.470328 -0.000001 16 H 0.003346 -0.000044 -0.000001 0.470290 Mulliken atomic charges: 1 1 C -0.418180 2 C -0.418208 3 C -0.438336 4 H 0.213913 5 H 0.224193 6 C -0.438274 7 H 0.213886 8 H 0.224218 9 H 0.229780 10 H 0.229832 11 C -0.244191 12 H 0.219782 13 C -0.244234 14 H 0.219806 15 H 0.213008 16 H 0.213005 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024659 2 C 0.024577 3 C -0.000230 6 C -0.000170 11 C -0.024409 13 C -0.024428 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.065859 2 C 0.065532 3 C -0.047989 4 H 0.023929 5 H 0.009058 6 C -0.048100 7 H 0.023910 8 H 0.009193 9 H 0.012598 10 H 0.012521 11 C -0.108916 12 H 0.029409 13 C -0.109394 14 H 0.029547 15 H 0.016436 16 H 0.016408 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094816 2 C 0.094537 3 C -0.015001 4 H 0.000000 5 H 0.000000 6 C -0.014998 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.079507 12 H 0.000000 13 C -0.079847 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5717 Y= -0.0002 Z= 0.0645 Tot= 0.5754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4379 YY= -35.8787 ZZ= -37.4483 XY= -0.0027 XZ= 3.1305 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8496 YY= 2.7096 ZZ= 1.1400 XY= -0.0027 XZ= 3.1305 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5902 YYY= 0.0031 ZZZ= 0.4225 XYY= 1.5834 XXY= -0.0024 XXZ= -2.4925 XZZ= 1.1432 YZZ= 0.0001 YYZ= -1.1555 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2557 YYYY= -301.8634 ZZZZ= -99.5416 XXXY= -0.0162 XXXZ= 20.6171 YYYX= -0.0132 YYYZ= -0.0022 ZZZX= 4.3636 ZZZY= 0.0070 XXYY= -119.2006 XXZZ= -80.2112 YYZZ= -69.6684 XXYZ= 0.0077 YYXZ= 5.4930 ZZXY= 0.0023 N-N= 2.275481837032D+02 E-N=-9.933969213293D+02 KE= 2.311842896133D+02 Exact polarizability: 65.863 0.002 73.840 7.847 0.004 45.331 Approx polarizability: 63.457 0.009 72.915 9.116 0.006 42.210 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 --- -817.9977 -3.5796 -2.0732 0.0005 0.0008 0.0011 Low frequencies --- 0.4904 166.7160 284.2841 ****** 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 -- -817.9977 166.7157 284.2841 Red. masses -- 7.0097 2.0106 4.4021 Frc consts -- 2.7635 0.0329 0.2096 IR Inten -- 9.3083 0.6926 1.1461 Raman Activ -- 186.1008 0.1520 5.9211 Depolar (P) -- 0.4420 0.7499 0.7500 Depolar (U) -- 0.6131 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.08 -0.05 -0.04 -0.06 0.24 0.15 -0.09 2 6 0.33 -0.09 -0.08 0.05 -0.04 0.06 -0.24 0.15 0.09 3 6 -0.32 -0.14 0.11 0.07 0.02 0.17 -0.06 -0.19 0.07 4 1 0.20 0.04 -0.09 0.04 0.27 0.36 -0.03 -0.13 0.11 5 1 0.20 0.02 -0.05 0.21 -0.23 0.30 0.04 -0.26 0.09 6 6 -0.32 0.14 0.11 -0.07 0.02 -0.17 0.06 -0.19 -0.07 7 1 0.20 -0.04 -0.09 -0.04 0.27 -0.36 0.03 -0.13 -0.11 8 1 0.20 -0.02 -0.05 -0.21 -0.23 -0.30 -0.04 -0.26 -0.09 9 1 -0.24 0.08 0.18 0.10 -0.12 0.02 -0.06 0.12 0.02 10 1 -0.24 -0.08 0.18 -0.10 -0.12 -0.02 0.06 0.12 -0.02 11 6 -0.02 -0.10 -0.04 0.01 0.02 0.05 -0.12 0.05 0.06 12 1 -0.12 0.00 0.09 0.00 0.09 0.10 -0.23 0.02 0.11 13 6 -0.02 0.10 -0.04 -0.01 0.02 -0.05 0.12 0.05 -0.06 14 1 -0.12 0.00 0.09 0.00 0.09 -0.10 0.23 0.02 -0.11 15 1 0.11 0.06 -0.02 -0.05 -0.03 -0.14 0.35 0.16 -0.11 16 1 0.11 -0.06 -0.02 0.05 -0.03 0.14 -0.35 0.16 0.11 4 5 6 A A A Frequencies -- 324.3575 426.8699 476.3285 Red. masses -- 2.7562 2.5597 2.6348 Frc consts -- 0.1708 0.2748 0.3522 IR Inten -- 0.5653 0.2488 2.9949 Raman Activ -- 10.2525 8.2718 7.0797 Depolar (P) -- 0.6209 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.16 0.01 0.22 0.03 0.04 0.03 -0.03 2 6 -0.04 -0.04 0.16 0.01 -0.22 0.03 -0.04 0.03 0.03 3 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 0.22 -0.08 -0.06 4 1 0.00 0.00 -0.15 0.05 -0.01 0.01 0.29 -0.01 -0.05 5 1 -0.26 0.00 -0.05 0.09 -0.01 -0.01 0.33 -0.07 -0.09 6 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 -0.22 -0.08 0.06 7 1 0.00 0.00 -0.15 0.05 0.01 0.01 -0.29 -0.01 0.05 8 1 -0.27 0.00 -0.05 0.09 0.01 -0.01 -0.33 -0.07 0.09 9 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.30 0.05 0.13 10 1 -0.13 0.14 0.15 0.00 0.47 -0.06 0.30 0.06 -0.13 11 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 0.05 0.05 -0.07 12 1 0.37 0.03 -0.22 -0.16 0.12 0.07 0.21 0.02 -0.21 13 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 -0.05 0.05 0.07 14 1 0.37 -0.03 -0.22 -0.16 -0.12 0.07 -0.21 0.02 0.21 15 1 -0.03 0.03 0.28 0.04 0.20 0.33 -0.14 0.01 0.05 16 1 -0.03 -0.03 0.28 0.04 -0.20 0.33 0.14 0.01 -0.05 7 8 9 A A A Frequencies -- 567.3560 668.8106 730.5145 Red. masses -- 2.6466 2.0082 1.1030 Frc consts -- 0.5019 0.5293 0.3468 IR Inten -- 0.5487 0.2261 4.0974 Raman Activ -- 6.5148 1.1941 15.1483 Depolar (P) -- 0.7499 0.7500 0.6001 Depolar (U) -- 0.8571 0.8571 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.09 -0.02 0.07 -0.07 0.00 0.00 -0.01 2 6 0.09 0.02 -0.09 0.02 0.07 0.07 0.00 0.00 -0.01 3 6 0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 0.05 4 1 0.14 -0.05 -0.08 -0.03 0.01 0.03 0.45 -0.09 -0.27 5 1 0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 0.09 0.05 6 6 -0.13 -0.04 0.06 0.00 0.00 0.00 0.03 0.01 0.05 7 1 -0.14 -0.05 0.08 0.03 0.01 -0.03 0.45 0.09 -0.27 8 1 -0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 -0.09 0.05 9 1 0.28 0.14 -0.10 0.06 0.47 0.22 -0.05 0.05 0.02 10 1 -0.28 0.14 0.10 -0.06 0.47 -0.22 -0.05 -0.05 0.02 11 6 -0.13 0.00 0.14 0.11 -0.11 0.10 -0.02 0.00 -0.02 12 1 -0.37 0.05 0.34 0.24 -0.02 0.07 -0.04 0.00 -0.01 13 6 0.13 0.00 -0.14 -0.11 -0.11 -0.10 -0.02 0.00 -0.02 14 1 0.37 0.05 -0.34 -0.24 -0.02 -0.07 -0.04 0.00 -0.01 15 1 0.01 0.03 0.15 0.11 0.04 0.33 0.00 0.00 -0.06 16 1 -0.01 0.03 -0.15 -0.11 0.04 -0.33 0.00 0.00 -0.06 10 11 12 A A A Frequencies -- 789.5003 867.7661 896.3282 Red. masses -- 1.2067 1.2973 1.4425 Frc consts -- 0.4431 0.5756 0.6828 IR Inten -- 45.8228 0.7215 1.1221 Raman Activ -- 9.6602 107.8291 4.5608 Depolar (P) -- 0.6673 0.2147 0.7497 Depolar (U) -- 0.8005 0.3534 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.02 -0.02 0.05 -0.02 0.04 0.02 2 6 -0.01 0.05 0.00 -0.02 0.02 0.05 0.02 0.04 -0.02 3 6 -0.01 -0.01 0.01 0.05 -0.06 -0.04 0.04 -0.02 -0.01 4 1 0.06 0.01 -0.02 0.27 0.09 -0.07 0.11 -0.01 -0.06 5 1 0.02 0.00 0.00 0.38 -0.06 -0.09 0.00 0.02 -0.03 6 6 -0.01 0.01 0.01 0.05 0.06 -0.04 -0.04 -0.02 0.01 7 1 0.06 -0.01 -0.02 0.27 -0.09 -0.07 -0.11 -0.02 0.05 8 1 0.02 0.00 0.00 0.38 0.06 -0.09 0.01 0.02 0.03 9 1 0.14 -0.09 -0.11 -0.32 0.17 0.21 0.29 -0.13 -0.18 10 1 0.14 0.09 -0.11 -0.32 -0.17 0.21 -0.29 -0.13 0.18 11 6 0.06 -0.01 -0.04 -0.04 -0.04 -0.01 0.11 -0.03 -0.05 12 1 -0.37 0.04 0.28 0.04 -0.04 -0.07 -0.09 0.01 0.12 13 6 0.06 0.01 -0.04 -0.04 0.04 -0.01 -0.11 -0.03 0.05 14 1 -0.37 -0.04 0.29 0.04 0.04 -0.07 0.09 0.01 -0.12 15 1 -0.36 -0.11 0.29 -0.24 -0.04 0.04 0.44 0.11 -0.32 16 1 -0.36 0.11 0.29 -0.24 0.04 0.04 -0.44 0.11 0.32 13 14 15 A A A Frequencies -- 966.4533 1045.3589 1090.3847 Red. masses -- 1.0262 1.7374 1.2142 Frc consts -- 0.5647 1.1186 0.8506 IR Inten -- 0.4602 16.8532 18.8262 Raman Activ -- 7.3508 11.2990 6.4861 Depolar (P) -- 0.6250 0.0496 0.1019 Depolar (U) -- 0.7692 0.0945 0.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 0.06 2 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 0.06 3 6 0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 4 1 -0.18 -0.43 -0.15 -0.10 -0.01 0.05 -0.07 -0.03 0.02 5 1 0.09 0.42 -0.25 -0.10 -0.04 0.04 0.00 0.00 -0.01 6 6 0.01 0.01 0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 7 1 -0.18 0.43 -0.15 -0.10 0.01 0.05 -0.08 0.03 0.02 8 1 0.10 -0.42 -0.25 -0.10 0.04 0.04 0.00 0.00 -0.01 9 1 -0.04 0.01 0.02 0.10 0.27 0.10 -0.23 0.10 0.17 10 1 -0.04 -0.01 0.02 0.10 -0.27 0.10 -0.23 -0.10 0.17 11 6 0.00 -0.01 0.00 0.07 -0.10 0.01 0.02 0.03 -0.06 12 1 0.02 -0.01 -0.01 -0.07 -0.01 0.18 -0.35 0.14 0.26 13 6 0.00 0.01 0.00 0.07 0.10 0.01 0.02 -0.03 -0.06 14 1 0.02 0.01 -0.01 -0.07 0.01 0.18 -0.35 -0.14 0.26 15 1 -0.06 -0.01 0.02 -0.33 0.15 -0.42 0.39 0.03 -0.18 16 1 -0.06 0.01 0.02 -0.33 -0.15 -0.42 0.38 -0.03 -0.18 16 17 18 A A A Frequencies -- 1097.9363 1115.9700 1145.9729 Red. masses -- 1.1652 1.1509 1.2009 Frc consts -- 0.8276 0.8445 0.9292 IR Inten -- 15.9901 0.6031 12.5582 Raman Activ -- 1.8886 0.4097 0.8728 Depolar (P) -- 0.7493 0.7485 0.7500 Depolar (U) -- 0.8567 0.8562 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 0.02 0.02 2 6 0.05 0.00 -0.02 0.01 0.00 0.00 0.01 0.02 -0.02 3 6 0.05 0.01 -0.04 0.04 0.00 0.05 -0.02 -0.01 -0.02 4 1 -0.44 -0.08 0.21 0.28 -0.07 -0.16 -0.08 0.02 0.04 5 1 -0.13 -0.11 0.06 -0.54 0.00 0.12 0.25 0.01 -0.07 6 6 -0.05 0.01 0.04 -0.04 0.00 -0.05 0.02 -0.01 0.02 7 1 0.44 -0.08 -0.21 -0.28 -0.07 0.16 0.08 0.02 -0.04 8 1 0.13 -0.11 -0.06 0.54 0.00 -0.12 -0.25 0.01 0.06 9 1 -0.30 0.07 0.13 -0.06 0.00 0.02 0.20 -0.09 -0.13 10 1 0.30 0.07 -0.14 0.06 0.00 -0.02 -0.20 -0.09 0.13 11 6 -0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 12 1 -0.03 -0.04 -0.02 0.20 -0.02 -0.14 0.43 -0.09 -0.34 13 6 0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 14 1 0.03 -0.04 0.02 -0.20 -0.02 0.14 -0.43 -0.09 0.34 15 1 0.27 0.04 -0.16 0.09 0.02 -0.07 0.12 0.04 -0.14 16 1 -0.27 0.04 0.16 -0.09 0.02 0.08 -0.12 0.04 0.14 19 20 21 A A A Frequencies -- 1176.0893 1176.6614 1213.4440 Red. masses -- 1.2788 1.2111 1.4732 Frc consts -- 1.0422 0.9879 1.2781 IR Inten -- 14.4808 45.4252 0.9978 Raman Activ -- 0.8873 1.1663 12.8877 Depolar (P) -- 0.6623 0.5658 0.1317 Depolar (U) -- 0.7968 0.7227 0.2327 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.07 0.01 -0.06 0.07 -0.01 0.04 2 6 -0.08 0.02 0.05 0.01 0.02 -0.02 0.07 0.01 0.04 3 6 0.04 0.02 -0.01 0.08 0.00 -0.03 0.02 -0.01 -0.01 4 1 -0.13 -0.04 0.05 -0.39 -0.14 0.16 -0.14 -0.06 0.06 5 1 -0.07 0.01 0.01 -0.39 -0.16 0.12 -0.12 -0.06 0.05 6 6 -0.09 0.01 0.04 0.01 0.02 -0.01 0.02 0.01 -0.01 7 1 0.41 -0.14 -0.17 -0.09 0.04 0.04 -0.14 0.06 0.06 8 1 0.38 -0.13 -0.11 -0.15 0.09 0.05 -0.12 0.06 0.04 9 1 0.56 -0.06 -0.19 -0.19 -0.06 0.02 0.17 0.26 0.11 10 1 -0.12 -0.09 0.08 -0.56 -0.02 0.17 0.17 -0.26 0.11 11 6 0.01 -0.01 -0.03 0.01 -0.02 0.01 -0.07 0.08 -0.05 12 1 0.05 0.04 -0.02 -0.03 -0.14 -0.03 0.17 0.46 0.02 13 6 -0.01 -0.02 0.00 0.00 0.01 0.03 -0.07 -0.08 -0.05 14 1 0.00 -0.10 0.04 -0.06 0.11 0.00 0.17 -0.46 0.02 15 1 -0.17 0.00 0.00 -0.25 -0.05 0.20 -0.28 -0.04 -0.01 16 1 0.31 -0.04 -0.18 0.01 0.03 0.10 -0.27 0.04 -0.01 22 23 24 A A A Frequencies -- 1230.9895 1349.7488 1387.0954 Red. masses -- 1.5184 1.8548 1.5017 Frc consts -- 1.3556 1.9909 1.7024 IR Inten -- 0.4123 0.6838 0.0016 Raman Activ -- 5.5602 41.4216 1.6157 Depolar (P) -- 0.7500 0.1508 0.7500 Depolar (U) -- 0.8571 0.2620 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.01 0.02 0.02 -0.05 0.05 0.01 0.06 2 6 -0.04 -0.12 -0.01 0.02 -0.02 -0.05 -0.05 0.01 -0.06 3 6 0.01 0.00 -0.01 -0.02 0.18 0.00 -0.03 0.00 -0.10 4 1 -0.04 -0.01 0.02 0.11 0.35 0.02 0.09 0.35 0.07 5 1 -0.02 -0.01 0.00 0.05 0.36 -0.09 -0.10 -0.36 0.13 6 6 -0.01 0.00 0.01 -0.02 -0.18 0.00 0.03 0.00 0.10 7 1 0.04 -0.01 -0.02 0.11 -0.35 0.02 -0.09 0.35 -0.07 8 1 0.02 -0.01 0.00 0.05 -0.36 -0.09 0.10 -0.36 -0.13 9 1 0.21 0.18 0.01 -0.32 -0.01 0.07 -0.17 -0.20 -0.11 10 1 -0.21 0.18 -0.01 -0.32 0.01 0.07 0.17 -0.21 0.11 11 6 -0.01 0.08 -0.03 0.02 0.05 0.03 0.04 -0.01 0.06 12 1 0.15 0.34 0.03 0.06 0.20 0.11 0.15 0.24 0.16 13 6 0.01 0.08 0.03 0.02 -0.05 0.03 -0.04 -0.01 -0.06 14 1 -0.15 0.34 -0.03 0.06 -0.20 0.11 -0.15 0.24 -0.16 15 1 0.39 -0.13 0.31 -0.15 0.00 0.03 -0.06 0.00 0.02 16 1 -0.39 -0.13 -0.31 -0.15 0.00 0.03 0.06 0.00 -0.02 25 26 27 A A A Frequencies -- 1401.4263 1438.7401 1597.5077 Red. masses -- 1.4793 1.5590 1.2297 Frc consts -- 1.7118 1.9014 1.8491 IR Inten -- 0.0237 0.4908 2.9597 Raman Activ -- 4.8632 5.5081 5.3734 Depolar (P) -- 0.7500 0.3007 0.7500 Depolar (U) -- 0.8571 0.4624 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.07 -0.06 0.01 -0.07 -0.01 0.00 -0.02 2 6 -0.05 0.01 -0.07 -0.06 -0.01 -0.07 0.01 0.00 0.02 3 6 0.03 0.00 0.08 -0.01 -0.09 0.01 0.00 0.00 0.00 4 1 -0.17 -0.33 -0.02 0.07 -0.15 -0.08 -0.01 0.00 0.01 5 1 0.08 0.30 -0.10 0.09 -0.16 0.02 -0.01 0.01 0.00 6 6 -0.03 0.00 -0.08 -0.01 0.09 0.00 0.00 0.00 0.00 7 1 0.17 -0.33 0.03 0.07 0.15 -0.08 0.01 0.00 -0.01 8 1 -0.08 0.30 0.10 0.09 0.16 0.02 0.01 0.01 0.00 9 1 -0.21 -0.21 -0.11 -0.22 -0.21 -0.11 -0.10 -0.34 -0.09 10 1 0.21 -0.21 0.11 -0.22 0.21 -0.10 0.10 -0.34 0.09 11 6 0.04 -0.01 0.07 0.06 0.04 0.07 0.05 0.06 0.06 12 1 0.16 0.27 0.17 0.21 0.44 0.23 -0.13 -0.37 -0.10 13 6 -0.04 -0.01 -0.07 0.06 -0.04 0.07 -0.05 0.06 -0.06 14 1 -0.16 0.27 -0.18 0.21 -0.44 0.23 0.13 -0.37 0.10 15 1 -0.06 0.00 0.01 0.02 0.03 -0.08 0.20 -0.04 0.38 16 1 0.06 0.00 -0.01 0.02 -0.03 -0.08 -0.20 -0.04 -0.38 28 29 30 A A A Frequencies -- 1633.1091 1634.3390 1690.4241 Red. masses -- 1.1067 1.8226 1.2489 Frc consts -- 1.7391 2.8683 2.1026 IR Inten -- 2.7770 7.5659 3.6866 Raman Activ -- 4.4690 11.7776 12.2864 Depolar (P) -- 0.7495 0.4563 0.5177 Depolar (U) -- 0.8568 0.6266 0.6822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.04 0.02 -0.02 0.04 -0.04 2 6 0.00 0.00 0.00 0.03 -0.04 0.02 -0.02 -0.04 -0.04 3 6 -0.01 0.07 0.00 -0.02 0.01 0.01 -0.02 0.08 0.01 4 1 0.01 -0.38 -0.30 0.05 -0.16 -0.15 0.02 -0.25 -0.25 5 1 0.19 -0.40 0.24 0.14 -0.16 0.08 0.17 -0.26 0.18 6 6 0.01 0.07 0.00 -0.02 -0.01 0.01 -0.02 -0.08 0.01 7 1 -0.01 -0.39 0.31 0.05 0.14 -0.13 0.02 0.25 -0.25 8 1 -0.19 -0.40 -0.24 0.13 0.14 0.07 0.17 0.26 0.18 9 1 0.01 0.00 0.00 -0.07 -0.16 0.00 0.04 0.34 0.09 10 1 0.00 0.00 0.00 -0.07 0.16 0.00 0.04 -0.34 0.09 11 6 0.00 0.00 0.00 0.03 0.18 0.01 0.01 0.01 0.01 12 1 0.00 0.00 0.00 -0.20 -0.31 -0.16 -0.01 -0.02 0.01 13 6 0.00 0.00 0.00 0.03 -0.18 0.01 0.01 -0.01 0.01 14 1 0.01 -0.01 0.00 -0.20 0.31 -0.16 -0.01 0.02 0.01 15 1 0.01 0.00 0.01 -0.26 0.06 -0.32 0.13 0.00 0.31 16 1 0.00 0.00 0.00 -0.26 -0.06 -0.33 0.13 0.00 0.31 31 32 33 A A A Frequencies -- 1724.8589 1736.4148 3315.6291 Red. masses -- 1.8423 2.0141 1.0595 Frc consts -- 3.2294 3.5780 6.8626 IR Inten -- 2.7457 2.7304 1.9208 Raman Activ -- 16.6643 9.1788 7.4211 Depolar (P) -- 0.7293 0.7500 0.7499 Depolar (U) -- 0.8434 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.06 0.08 -0.08 0.09 -0.01 0.02 -0.01 2 6 0.05 0.07 0.05 -0.08 -0.09 -0.09 0.01 0.02 0.01 3 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 4 1 -0.04 -0.22 -0.21 -0.01 0.00 0.01 -0.21 0.22 -0.34 5 1 0.11 -0.23 0.19 -0.01 0.00 0.00 0.04 0.14 0.25 6 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 7 1 -0.04 0.22 -0.21 0.02 0.00 -0.01 0.21 0.22 0.34 8 1 0.11 0.23 0.19 0.01 0.00 -0.01 -0.04 0.14 -0.25 9 1 -0.07 -0.38 -0.09 0.07 0.40 0.05 -0.05 0.07 -0.16 10 1 -0.07 0.39 -0.09 -0.07 0.39 -0.04 0.05 0.07 0.16 11 6 -0.04 -0.11 -0.03 0.09 0.09 0.09 0.01 -0.01 0.02 12 1 0.07 0.12 0.04 -0.10 -0.37 -0.06 -0.15 0.14 -0.21 13 6 -0.04 0.11 -0.03 -0.09 0.08 -0.09 -0.01 -0.01 -0.02 14 1 0.08 -0.13 0.04 0.09 -0.36 0.05 0.15 0.14 0.21 15 1 -0.10 -0.05 -0.27 -0.16 -0.06 -0.34 0.02 -0.30 -0.04 16 1 -0.10 0.05 -0.26 0.16 -0.07 0.35 -0.02 -0.30 0.04 34 35 36 A A A Frequencies -- 3319.2241 3323.5521 3331.7047 Red. masses -- 1.0707 1.0626 1.0704 Frc consts -- 6.9498 6.9157 7.0006 IR Inten -- 0.8199 11.1061 32.0618 Raman Activ -- 73.5455 76.9734 7.9876 Depolar (P) -- 0.7500 0.5749 0.7495 Depolar (U) -- 0.8571 0.7301 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.04 0.02 -0.01 0.03 -0.02 2 6 0.00 0.02 0.00 0.01 0.04 0.02 0.01 0.03 0.02 3 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 4 1 0.17 -0.18 0.27 0.06 -0.07 0.10 0.07 -0.07 0.11 5 1 -0.03 -0.11 -0.20 -0.01 -0.04 -0.08 -0.01 -0.05 -0.10 6 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.16 -0.17 -0.26 0.07 0.07 0.11 -0.06 -0.07 -0.10 8 1 0.03 -0.11 0.20 -0.01 0.05 -0.08 0.01 -0.05 0.09 9 1 -0.02 0.02 -0.05 -0.10 0.12 -0.28 -0.11 0.13 -0.31 10 1 0.02 0.02 0.04 -0.10 -0.13 -0.29 0.11 0.13 0.31 11 6 0.02 -0.02 0.03 0.01 -0.01 0.01 -0.02 0.01 -0.02 12 1 -0.26 0.25 -0.38 -0.13 0.12 -0.18 0.18 -0.17 0.26 13 6 -0.02 -0.02 -0.03 0.01 0.01 0.01 0.02 0.01 0.02 14 1 0.26 0.24 0.37 -0.13 -0.13 -0.19 -0.18 -0.17 -0.26 15 1 0.01 -0.20 -0.02 -0.04 0.54 0.07 0.03 -0.45 -0.06 16 1 -0.01 -0.22 0.03 -0.04 -0.53 0.07 -0.03 -0.46 0.06 37 38 39 A A A Frequencies -- 3334.7753 3348.0602 3395.5462 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9805 7.1994 7.5509 IR Inten -- 12.9187 14.2360 0.4546 Raman Activ -- 127.8233 227.5423 57.8659 Depolar (P) -- 0.0865 0.1186 0.7500 Depolar (U) -- 0.1593 0.2121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 0.02 0.02 2 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 0.02 -0.02 3 6 -0.02 0.04 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.06 4 1 0.26 -0.27 0.41 -0.02 0.02 -0.04 0.16 -0.18 0.25 5 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 0.29 0.49 6 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.02 -0.01 0.06 7 1 0.26 0.27 0.42 -0.02 -0.03 -0.04 -0.16 -0.17 -0.24 8 1 -0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 0.29 -0.48 9 1 0.01 -0.02 0.04 -0.07 0.09 -0.21 0.06 -0.06 0.16 10 1 0.01 0.02 0.03 -0.07 -0.09 -0.21 -0.06 -0.07 -0.17 11 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 12 1 0.06 -0.06 0.09 0.31 -0.30 0.45 0.02 -0.01 0.02 13 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 14 1 0.06 0.06 0.09 0.32 0.30 0.46 -0.02 -0.02 -0.02 15 1 0.01 -0.13 -0.01 -0.01 0.19 0.02 0.01 -0.14 -0.01 16 1 0.01 0.14 -0.02 -0.01 -0.19 0.02 -0.01 -0.14 0.01 40 41 42 A A A Frequencies -- 3408.3234 3408.9881 3425.5198 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6125 7.6131 7.7085 IR Inten -- 12.8135 4.8587 20.2438 Raman Activ -- 14.9423 80.1555 37.7633 Depolar (P) -- 0.7473 0.7159 0.6933 Depolar (U) -- 0.8554 0.8344 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.05 -0.01 -0.04 -0.04 0.00 0.01 0.01 2 6 0.01 -0.04 0.04 -0.01 0.05 -0.05 0.00 -0.01 0.01 3 6 -0.01 0.00 -0.02 0.00 0.00 0.02 0.02 0.01 0.06 4 1 0.06 -0.07 0.10 -0.04 0.04 -0.06 -0.18 0.20 -0.28 5 1 0.02 0.09 0.15 -0.02 -0.08 -0.14 -0.06 -0.28 -0.48 6 6 0.01 0.00 0.02 0.00 0.00 0.01 0.02 -0.01 0.06 7 1 -0.07 -0.08 -0.11 -0.03 -0.03 -0.04 -0.18 -0.20 -0.28 8 1 -0.02 0.10 -0.17 -0.02 0.07 -0.11 -0.06 0.29 -0.48 9 1 -0.15 0.17 -0.43 0.19 -0.21 0.55 -0.04 0.05 -0.12 10 1 0.18 0.21 0.54 0.15 0.17 0.45 -0.04 -0.05 -0.12 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 12 1 -0.03 0.03 -0.05 0.06 -0.05 0.08 -0.01 0.01 -0.01 13 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.05 0.04 0.06 0.05 0.04 0.07 -0.01 -0.01 -0.01 15 1 -0.03 0.39 0.04 -0.03 0.33 0.03 0.01 -0.08 -0.01 16 1 0.03 0.31 -0.03 -0.03 -0.41 0.04 0.01 0.08 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 405.97313 498.07229 766.59439 X 0.99975 -0.00014 0.02223 Y 0.00014 1.00000 0.00001 Z -0.02223 -0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17390 0.11299 Rotational constants (GHZ): 4.44547 3.62345 2.35423 1 imaginary frequencies ignored. Zero-point vibrational energy 398733.8 (Joules/Mol) 95.29966 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.87 409.02 466.68 614.17 685.33 (Kelvin) 816.30 962.27 1051.05 1135.91 1248.52 1289.61 1390.51 1504.04 1568.82 1579.68 1605.63 1648.80 1692.13 1692.95 1745.87 1771.12 1941.99 1995.72 2016.34 2070.02 2298.45 2349.68 2351.45 2432.14 2481.68 2498.31 4770.44 4775.62 4781.84 4793.57 4797.99 4817.11 4885.43 4903.81 4904.77 4928.55 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157558 Thermal correction to Enthalpy= 0.158502 Thermal correction to Gibbs Free Energy= 0.122929 Sum of electronic and zero-point Energies= -231.451339 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.704 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.743 9.199 Vibration 1 0.624 1.883 2.472 Vibration 2 0.683 1.703 1.508 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.303 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.286096D-56 -56.543489 -130.196194 Total V=0 0.204909D+14 13.311561 30.651001 Vib (Bot) 0.694528D-69 -69.158310 -159.242894 Vib (Bot) 1 0.121008D+01 0.082816 0.190690 Vib (Bot) 2 0.674764D+00 -0.170848 -0.393392 Vib (Bot) 3 0.578037D+00 -0.238045 -0.548118 Vib (Bot) 4 0.409172D+00 -0.388094 -0.893619 Vib (Bot) 5 0.352220D+00 -0.453186 -1.043500 Vib (Bot) 6 0.271976D+00 -0.565470 -1.302042 Vib (V=0) 0.497438D+01 0.696739 1.604302 Vib (V=0) 1 0.180931D+01 0.257514 0.592948 Vib (V=0) 2 0.133983D+01 0.127048 0.292539 Vib (V=0) 3 0.126428D+01 0.101844 0.234504 Vib (V=0) 4 0.114608D+01 0.059216 0.136349 Vib (V=0) 5 0.111160D+01 0.045950 0.105804 Vib (V=0) 6 0.106918D+01 0.029053 0.066896 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140937D+06 5.149024 11.856066 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103826 0.000015932 -0.000010308 2 6 0.000055590 0.000010497 0.000079631 3 6 0.000110382 0.000089088 -0.000000684 4 1 -0.000010480 0.000002420 0.000006759 5 1 -0.000037525 0.000007643 0.000005818 6 6 -0.000080302 -0.000122644 -0.000007558 7 1 -0.000003396 -0.000000932 -0.000005333 8 1 0.000016601 0.000010102 0.000001071 9 1 0.000030268 0.000012159 0.000006550 10 1 0.000007919 -0.000007156 -0.000011649 11 6 -0.000108194 0.000140112 -0.000123029 12 1 -0.000000933 -0.000012595 -0.000010574 13 6 0.000123953 -0.000132894 0.000059529 14 1 -0.000012828 -0.000003088 0.000008739 15 1 0.000017944 -0.000002249 -0.000009479 16 1 -0.000005173 -0.000006394 0.000010517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140112 RMS 0.000055892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108735 RMS 0.000015356 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 --- -0.03198 0.00096 0.00503 0.00692 0.00915 Eigenvalues --- 0.00984 0.01190 0.01241 0.01259 0.01528 Eigenvalues --- 0.01675 0.01743 0.01989 0.02143 0.02362 Eigenvalues --- 0.02751 0.02984 0.03329 0.03668 0.04991 Eigenvalues --- 0.05040 0.06052 0.06344 0.06775 0.08830 Eigenvalues --- 0.09121 0.11146 0.12893 0.27688 0.28296 Eigenvalues --- 0.29894 0.30949 0.31008 0.32052 0.32484 Eigenvalues --- 0.33077 0.34880 0.38741 0.39212 0.40215 Eigenvalues --- 0.42272 0.55139 Eigenvalue 1 is -3.20D-02 should be greater than 0.000000 Eigenvector: R1 R7 R18 R23 D5 1 0.33620 0.33587 0.21636 0.21616 -0.17088 D14 R8 R2 R3 R9 1 0.17084 0.16654 0.16649 0.16290 0.16271 Angle between quadratic step and forces= 73.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028273 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17486 0.00002 0.00000 0.00140 0.00140 4.17626 R2 4.67390 0.00001 0.00000 0.00116 0.00116 4.67506 R3 4.69605 -0.00001 0.00000 -0.00009 -0.00009 4.69596 R4 2.02352 0.00000 0.00000 -0.00004 -0.00004 2.02348 R5 2.58908 -0.00005 0.00000 -0.00036 -0.00036 2.58873 R6 2.03011 0.00000 0.00000 -0.00002 -0.00002 2.03009 R7 4.17706 0.00000 0.00000 -0.00080 -0.00080 4.17626 R8 4.67607 -0.00002 0.00000 -0.00102 -0.00102 4.67506 R9 4.69613 0.00000 0.00000 -0.00016 -0.00016 4.69596 R10 2.02347 0.00000 0.00000 0.00001 0.00001 2.02348 R11 2.58867 0.00006 0.00000 0.00006 0.00006 2.58873 R12 2.03011 -0.00001 0.00000 -0.00003 -0.00003 2.03009 R13 2.02914 -0.00001 0.00000 -0.00004 -0.00004 2.02910 R14 2.02354 0.00000 0.00000 -0.00004 -0.00004 2.02350 R15 2.60015 -0.00008 0.00000 -0.00037 -0.00037 2.59977 R16 4.50788 0.00000 0.00000 0.00039 0.00039 4.50827 R17 5.33680 -0.00002 0.00000 0.00048 0.00048 5.33728 R18 5.04871 0.00000 0.00000 0.00087 0.00087 5.04958 R19 2.02910 0.00000 0.00000 0.00000 0.00000 2.02910 R20 2.02349 0.00000 0.00000 0.00001 0.00001 2.02350 R21 4.50895 -0.00001 0.00000 -0.00068 -0.00068 4.50827 R22 5.33808 0.00002 0.00000 -0.00080 -0.00080 5.33728 R23 5.05047 0.00001 0.00000 -0.00090 -0.00090 5.04958 R24 2.03048 0.00000 0.00000 -0.00003 -0.00003 2.03046 R25 2.63492 0.00011 0.00000 0.00044 0.00044 2.63536 R26 2.03044 0.00000 0.00000 0.00002 0.00002 2.03046 A1 0.74746 0.00000 0.00000 -0.00006 -0.00006 0.74741 A2 1.23410 -0.00001 0.00000 -0.00059 -0.00059 1.23350 A3 2.21801 0.00000 0.00000 -0.00042 -0.00042 2.21759 A4 1.58406 -0.00001 0.00000 0.00006 0.00006 1.58412 A5 1.93346 -0.00001 0.00000 -0.00049 -0.00049 1.93297 A6 1.62267 -0.00001 0.00000 -0.00009 -0.00009 1.62257 A7 1.52768 0.00000 0.00000 -0.00039 -0.00039 1.52729 A8 2.10861 0.00001 0.00000 0.00024 0.00024 2.10885 A9 2.00105 -0.00001 0.00000 0.00005 0.00005 2.00110 A10 2.09370 0.00000 0.00000 0.00012 0.00012 2.09382 A11 0.74737 0.00000 0.00000 0.00004 0.00004 0.74741 A12 1.23329 -0.00001 0.00000 0.00022 0.00022 1.23350 A13 2.21749 -0.00001 0.00000 0.00010 0.00010 2.21759 A14 1.58458 0.00001 0.00000 -0.00045 -0.00045 1.58412 A15 1.93289 0.00000 0.00000 0.00008 0.00008 1.93297 A16 1.62290 -0.00001 0.00000 -0.00033 -0.00033 1.62257 A17 1.52718 0.00000 0.00000 0.00011 0.00011 1.52729 A18 2.10868 0.00002 0.00000 0.00017 0.00018 2.10885 A19 2.00124 0.00000 0.00000 -0.00013 -0.00013 2.00110 A20 2.09380 -0.00002 0.00000 0.00002 0.00002 2.09382 A21 1.90520 0.00001 0.00000 -0.00031 -0.00031 1.90489 A22 2.00986 0.00001 0.00000 0.00019 0.00019 2.01004 A23 2.08997 -0.00001 0.00000 0.00023 0.00023 2.09020 A24 1.30828 0.00000 0.00000 -0.00025 -0.00025 1.30803 A25 2.07921 -0.00001 0.00000 -0.00018 -0.00018 2.07903 A26 1.40465 0.00000 0.00000 0.00019 0.00019 1.40485 A27 2.09394 0.00000 0.00000 0.00008 0.00008 2.09403 A28 2.05387 -0.00001 0.00000 -0.00086 -0.00086 2.05301 A29 1.45203 -0.00001 0.00000 -0.00047 -0.00047 1.45156 A30 1.36218 -0.00001 0.00000 -0.00082 -0.00082 1.36136 A31 1.72050 0.00000 0.00000 0.00008 0.00008 1.72058 A32 1.57459 0.00002 0.00000 -0.00046 -0.00046 1.57413 A33 2.30553 0.00001 0.00000 -0.00039 -0.00039 2.30514 A34 0.82534 0.00000 0.00000 -0.00010 -0.00010 0.82524 A35 0.72177 0.00000 0.00000 -0.00011 -0.00011 0.72165 A36 0.79085 -0.00001 0.00000 -0.00015 -0.00015 0.79070 A37 1.90451 0.00002 0.00000 0.00038 0.00038 1.90489 A38 2.09026 -0.00001 0.00000 -0.00006 -0.00006 2.09020 A39 2.09398 0.00000 0.00000 0.00005 0.00005 2.09403 A40 1.72057 0.00002 0.00000 0.00001 0.00001 1.72058 A41 1.57352 0.00002 0.00000 0.00061 0.00061 1.57413 A42 2.30465 0.00002 0.00000 0.00050 0.00049 2.30514 A43 2.01029 0.00000 0.00000 -0.00025 -0.00025 2.01004 A44 1.30796 -0.00001 0.00000 0.00006 0.00006 1.30803 A45 2.07903 0.00000 0.00000 0.00000 0.00000 2.07903 A46 1.40533 -0.00001 0.00000 -0.00049 -0.00049 1.40485 A47 2.05257 0.00000 0.00000 0.00044 0.00044 2.05301 A48 1.45161 -0.00001 0.00000 -0.00005 -0.00005 1.45156 A49 1.36092 0.00000 0.00000 0.00044 0.00044 1.36136 A50 0.82505 0.00002 0.00000 0.00020 0.00020 0.82524 A51 0.72156 0.00000 0.00000 0.00009 0.00009 0.72165 A52 0.79055 0.00000 0.00000 0.00015 0.00015 0.79070 A53 2.07519 0.00002 0.00000 0.00026 0.00026 2.07545 A54 2.12050 -0.00004 0.00000 -0.00036 -0.00036 2.12014 A55 2.11221 0.00001 0.00000 -0.00014 -0.00014 2.11207 A56 1.56758 -0.00003 0.00000 -0.00012 -0.00012 1.56746 A57 2.06418 0.00002 0.00000 0.00007 0.00007 2.06424 A58 2.11987 0.00001 0.00000 0.00028 0.00028 2.12014 A59 2.07553 0.00000 0.00000 -0.00008 -0.00008 2.07545 A60 1.56750 0.00000 0.00000 -0.00003 -0.00003 1.56746 A61 2.11185 0.00000 0.00000 0.00022 0.00022 2.11207 A62 2.06434 -0.00001 0.00000 -0.00010 -0.00010 2.06424 D1 -0.95700 0.00000 0.00000 0.00024 0.00024 -0.95676 D2 1.94961 0.00000 0.00000 0.00071 0.00071 1.95032 D3 -1.44912 0.00000 0.00000 -0.00006 -0.00006 -1.44918 D4 1.45750 0.00001 0.00000 0.00041 0.00041 1.45790 D5 0.58241 -0.00001 0.00000 -0.00064 -0.00064 0.58177 D6 -2.79416 0.00000 0.00000 -0.00017 -0.00017 -2.79433 D7 -3.00002 0.00001 0.00000 0.00044 0.00044 -2.99958 D8 -0.09340 0.00001 0.00000 0.00091 0.00091 -0.09250 D9 -1.95117 0.00001 0.00000 0.00085 0.00085 -1.95032 D10 0.95607 0.00000 0.00000 0.00069 0.00069 0.95676 D11 -1.45820 0.00000 0.00000 0.00029 0.00029 -1.45790 D12 1.44904 -0.00001 0.00000 0.00014 0.00014 1.44918 D13 2.79397 0.00000 0.00000 0.00036 0.00036 2.79433 D14 -0.58198 0.00000 0.00000 0.00021 0.00021 -0.58177 D15 0.09226 -0.00001 0.00000 0.00024 0.00023 0.09250 D16 2.99950 -0.00001 0.00000 0.00008 0.00008 2.99958 D17 -0.00081 0.00001 0.00000 0.00081 0.00081 0.00000 D18 1.79166 0.00001 0.00000 0.00084 0.00084 1.79250 D19 -1.81080 0.00000 0.00000 0.00014 0.00014 -1.81066 D20 0.43898 0.00001 0.00000 0.00076 0.00076 0.43974 D21 -0.37612 0.00000 0.00000 0.00044 0.00044 -0.37568 D22 -0.04240 0.00001 0.00000 0.00126 0.00126 -0.04114 D23 -1.79347 0.00001 0.00000 0.00097 0.00097 -1.79250 D24 -0.00099 0.00001 0.00000 0.00099 0.00099 0.00000 D25 2.67973 0.00000 0.00000 0.00030 0.00030 2.68003 D26 -1.35367 0.00001 0.00000 0.00092 0.00092 -1.35276 D27 -2.16877 -0.00001 0.00000 0.00059 0.00059 -2.16818 D28 -1.83505 0.00001 0.00000 0.00141 0.00141 -1.83364 D29 1.81095 0.00000 0.00000 -0.00029 -0.00029 1.81066 D30 -2.67976 0.00000 0.00000 -0.00027 -0.00027 -2.68003 D31 0.00096 -0.00001 0.00000 -0.00096 -0.00096 0.00000 D32 2.25074 0.00000 0.00000 -0.00034 -0.00034 2.25040 D33 1.43565 -0.00001 0.00000 -0.00067 -0.00067 1.43498 D34 1.76936 0.00000 0.00000 0.00015 0.00015 1.76952 D35 -0.44047 0.00001 0.00000 0.00073 0.00073 -0.43974 D36 1.35200 0.00001 0.00000 0.00076 0.00076 1.35276 D37 -2.25046 0.00000 0.00000 0.00006 0.00006 -2.25040 D38 -0.00068 0.00001 0.00000 0.00068 0.00068 0.00000 D39 -0.81578 0.00000 0.00000 0.00036 0.00036 -0.81542 D40 -0.48206 0.00001 0.00000 0.00118 0.00118 -0.48088 D41 0.37515 0.00001 0.00000 0.00053 0.00053 0.37568 D42 2.16763 0.00001 0.00000 0.00055 0.00055 2.16818 D43 -1.43483 -0.00001 0.00000 -0.00015 -0.00015 -1.43498 D44 0.81495 0.00001 0.00000 0.00047 0.00047 0.81542 D45 -0.00015 -0.00001 0.00000 0.00015 0.00015 0.00000 D46 0.33357 0.00001 0.00000 0.00097 0.00097 0.33454 D47 0.03995 0.00000 0.00000 0.00120 0.00120 0.04114 D48 1.83242 0.00000 0.00000 0.00122 0.00122 1.83364 D49 -1.77004 -0.00001 0.00000 0.00052 0.00052 -1.76952 D50 0.47974 0.00001 0.00000 0.00114 0.00114 0.48088 D51 -0.33536 -0.00001 0.00000 0.00082 0.00082 -0.33454 D52 -0.00164 0.00000 0.00000 0.00164 0.00164 0.00000 D53 2.17776 0.00001 0.00000 -0.00041 -0.00041 2.17735 D54 -1.95142 0.00000 0.00000 -0.00046 -0.00046 -1.95188 D55 -2.09722 0.00001 0.00000 -0.00048 -0.00048 -2.09770 D56 0.05679 0.00000 0.00000 -0.00053 -0.00053 0.05626 D57 0.00030 0.00001 0.00000 -0.00030 -0.00030 0.00000 D58 2.15431 0.00000 0.00000 -0.00035 -0.00035 2.15396 D59 1.77192 0.00001 0.00000 0.00026 0.00026 1.77219 D60 -2.35725 0.00000 0.00000 0.00021 0.00021 -2.35704 D61 2.79142 0.00001 0.00000 0.00022 0.00022 2.79165 D62 -1.33775 0.00000 0.00000 0.00017 0.00017 -1.33758 D63 -2.15372 0.00001 0.00000 -0.00024 -0.00024 -2.15396 D64 0.00030 0.00001 0.00000 -0.00030 -0.00030 0.00000 D65 1.95246 0.00000 0.00000 -0.00059 -0.00059 1.95188 D66 -2.17671 0.00001 0.00000 -0.00064 -0.00064 -2.17735 D67 -0.05599 0.00001 0.00000 -0.00027 -0.00027 -0.05626 D68 2.09803 0.00001 0.00000 -0.00033 -0.00033 2.09770 D69 2.35668 0.00000 0.00000 0.00036 0.00036 2.35704 D70 -1.77249 0.00001 0.00000 0.00030 0.00030 -1.77219 D71 1.33718 0.00001 0.00000 0.00041 0.00041 1.33758 D72 -2.79199 0.00002 0.00000 0.00035 0.00035 -2.79165 D73 -0.00031 0.00001 0.00000 0.00031 0.00031 0.00000 D74 -0.71509 0.00000 0.00000 0.00005 0.00005 -0.71504 D75 -2.90838 0.00000 0.00000 -0.00016 -0.00016 -2.90854 D76 0.71464 0.00000 0.00000 0.00040 0.00040 0.71504 D77 -0.00015 -0.00001 0.00000 0.00015 0.00015 0.00000 D78 -2.19343 0.00000 0.00000 -0.00006 -0.00006 -2.19350 D79 2.90836 0.00000 0.00000 0.00018 0.00018 2.90854 D80 2.19357 -0.00001 0.00000 -0.00008 -0.00008 2.19350 D81 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-2.355554D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2092 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4733 -DE/DX = 0.0 ! ! R3 R(1,5) 2.485 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0708 -DE/DX = 0.0 ! ! R5 R(1,13) 1.3701 -DE/DX = 0.0 ! ! R6 R(1,15) 1.0743 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2104 -DE/DX = 0.0 ! ! R8 R(2,7) 2.4745 -DE/DX = 0.0 ! ! R9 R(2,8) 2.4851 -DE/DX = 0.0 ! ! R10 R(2,9) 1.0708 -DE/DX = 0.0 ! ! R11 R(2,11) 1.3699 -DE/DX = 0.0001 ! ! R12 R(2,16) 1.0743 -DE/DX = 0.0 ! ! R13 R(3,4) 1.0738 -DE/DX = 0.0 ! ! R14 R(3,5) 1.0708 -DE/DX = 0.0 ! ! R15 R(3,6) 1.3759 -DE/DX = -0.0001 ! ! R16 R(3,10) 2.3855 -DE/DX = 0.0 ! ! R17 R(3,13) 2.8241 -DE/DX = 0.0 ! ! R18 R(3,15) 2.6717 -DE/DX = 0.0 ! ! R19 R(6,7) 1.0738 -DE/DX = 0.0 ! ! R20 R(6,8) 1.0708 -DE/DX = 0.0 ! ! R21 R(6,9) 2.386 -DE/DX = 0.0 ! ! R22 R(6,11) 2.8248 -DE/DX = 0.0 ! ! R23 R(6,16) 2.6726 -DE/DX = 0.0 ! ! R24 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R25 R(11,13) 1.3943 -DE/DX = 0.0001 ! ! R26 R(13,14) 1.0745 -DE/DX = 0.0 ! ! A1 A(4,1,5) 42.8265 -DE/DX = 0.0 ! ! A2 A(4,1,10) 70.7085 -DE/DX = 0.0 ! ! A3 A(4,1,13) 127.0828 -DE/DX = 0.0 ! ! A4 A(4,1,15) 90.7599 -DE/DX = 0.0 ! ! A5 A(5,1,10) 110.7792 -DE/DX = 0.0 ! ! A6 A(5,1,13) 92.9719 -DE/DX = 0.0 ! ! A7 A(5,1,15) 87.5296 -DE/DX = 0.0 ! ! A8 A(10,1,13) 120.8146 -DE/DX = 0.0 ! ! A9 A(10,1,15) 114.6519 -DE/DX = 0.0 ! ! A10 A(13,1,15) 119.9603 -DE/DX = 0.0 ! ! A11 A(7,2,8) 42.8212 -DE/DX = 0.0 ! ! A12 A(7,2,9) 70.6621 -DE/DX = 0.0 ! ! A13 A(7,2,11) 127.0529 -DE/DX = 0.0 ! ! A14 A(7,2,16) 90.7895 -DE/DX = 0.0 ! ! A15 A(8,2,9) 110.7465 -DE/DX = 0.0 ! ! A16 A(8,2,11) 92.9852 -DE/DX = 0.0 ! ! A17 A(8,2,16) 87.5008 -DE/DX = 0.0 ! ! A18 A(9,2,11) 120.8184 -DE/DX = 0.0 ! ! A19 A(9,2,16) 114.6624 -DE/DX = 0.0 ! ! A20 A(11,2,16) 119.9659 -DE/DX = 0.0 ! ! A21 A(1,3,6) 109.1599 -DE/DX = 0.0 ! ! A22 A(4,3,5) 115.1563 -DE/DX = 0.0 ! ! A23 A(4,3,6) 119.7467 -DE/DX = 0.0 ! ! A24 A(4,3,10) 74.9587 -DE/DX = 0.0 ! ! A25 A(4,3,13) 119.13 -DE/DX = 0.0 ! ! A26 A(4,3,15) 80.4807 -DE/DX = 0.0 ! ! A27 A(5,3,6) 119.9741 -DE/DX = 0.0 ! ! A28 A(5,3,10) 117.6779 -DE/DX = 0.0 ! ! A29 A(5,3,13) 83.1953 -DE/DX = 0.0 ! ! A30 A(5,3,15) 78.0471 -DE/DX = 0.0 ! ! A31 A(6,3,10) 98.5775 -DE/DX = 0.0 ! ! A32 A(6,3,13) 90.2173 -DE/DX = 0.0 ! ! A33 A(6,3,15) 132.0974 -DE/DX = 0.0 ! ! A34 A(10,3,13) 47.2886 -DE/DX = 0.0 ! ! A35 A(10,3,15) 41.3542 -DE/DX = 0.0 ! ! A36 A(13,3,15) 45.3121 -DE/DX = 0.0 ! ! A37 A(2,6,3) 109.1202 -DE/DX = 0.0 ! ! A38 A(3,6,7) 119.763 -DE/DX = 0.0 ! ! A39 A(3,6,8) 119.9761 -DE/DX = 0.0 ! ! A40 A(3,6,9) 98.5816 -DE/DX = 0.0 ! ! A41 A(3,6,11) 90.156 -DE/DX = 0.0 ! ! A42 A(3,6,16) 132.0466 -DE/DX = 0.0 ! ! A43 A(7,6,8) 115.1812 -DE/DX = 0.0 ! ! A44 A(7,6,9) 74.9408 -DE/DX = 0.0 ! ! A45 A(7,6,11) 119.1199 -DE/DX = 0.0 ! ! A46 A(7,6,16) 80.5196 -DE/DX = 0.0 ! ! A47 A(8,6,9) 117.6037 -DE/DX = 0.0 ! ! A48 A(8,6,11) 83.1714 -DE/DX = 0.0 ! ! A49 A(8,6,16) 77.9751 -DE/DX = 0.0 ! ! A50 A(9,6,11) 47.2716 -DE/DX = 0.0 ! ! A51 A(9,6,16) 41.3422 -DE/DX = 0.0 ! ! A52 A(11,6,16) 45.2953 -DE/DX = 0.0 ! ! A53 A(2,11,12) 118.8996 -DE/DX = 0.0 ! ! A54 A(2,11,13) 121.4958 -DE/DX = 0.0 ! ! A55 A(6,11,12) 121.0209 -DE/DX = 0.0 ! ! A56 A(6,11,13) 89.8158 -DE/DX = 0.0 ! ! A57 A(12,11,13) 118.2686 -DE/DX = 0.0 ! ! A58 A(1,13,11) 121.4594 -DE/DX = 0.0 ! ! A59 A(1,13,14) 118.9192 -DE/DX = 0.0 ! ! A60 A(3,13,11) 89.811 -DE/DX = 0.0 ! ! A61 A(3,13,14) 121.0001 -DE/DX = 0.0 ! ! A62 A(11,13,14) 118.2778 -DE/DX = 0.0 ! ! D1 D(4,1,13,11) -54.8323 -DE/DX = 0.0 ! ! D2 D(4,1,13,14) 111.7045 -DE/DX = 0.0 ! ! D3 D(5,1,13,11) -83.0284 -DE/DX = 0.0 ! ! D4 D(5,1,13,14) 83.5085 -DE/DX = 0.0 ! ! D5 D(10,1,13,11) 33.3697 -DE/DX = 0.0 ! ! D6 D(10,1,13,14) -160.0935 -DE/DX = 0.0 ! ! D7 D(15,1,13,11) -171.8885 -DE/DX = 0.0 ! ! D8 D(15,1,13,14) -5.3517 -DE/DX = 0.0 ! ! D9 D(7,2,11,12) -111.7936 -DE/DX = 0.0 ! ! D10 D(7,2,11,13) 54.7786 -DE/DX = 0.0 ! ! D11 D(8,2,11,12) -83.5485 -DE/DX = 0.0 ! ! D12 D(8,2,11,13) 83.0237 -DE/DX = 0.0 ! ! D13 D(9,2,11,12) 160.0827 -DE/DX = 0.0 ! ! D14 D(9,2,11,13) -33.3451 -DE/DX = 0.0 ! ! D15 D(16,2,11,12) 5.2863 -DE/DX = 0.0 ! ! D16 D(16,2,11,13) 171.8585 -DE/DX = 0.0 ! ! D17 D(1,3,6,2) -0.0466 -DE/DX = 0.0 ! ! D18 D(1,3,6,7) 102.6546 -DE/DX = 0.0 ! ! D19 D(1,3,6,8) -103.7512 -DE/DX = 0.0 ! ! D20 D(1,3,6,9) 25.1518 -DE/DX = 0.0 ! ! D21 D(1,3,6,11) -21.5498 -DE/DX = 0.0 ! ! D22 D(1,3,6,16) -2.4291 -DE/DX = 0.0 ! ! D23 D(4,3,6,2) -102.7581 -DE/DX = 0.0 ! ! D24 D(4,3,6,7) -0.0569 -DE/DX = 0.0 ! ! D25 D(4,3,6,8) 153.5373 -DE/DX = 0.0 ! ! D26 D(4,3,6,9) -77.5597 -DE/DX = 0.0 ! ! D27 D(4,3,6,11) -124.2613 -DE/DX = 0.0 ! ! D28 D(4,3,6,16) -105.1406 -DE/DX = 0.0 ! ! D29 D(5,3,6,2) 103.7596 -DE/DX = 0.0 ! ! D30 D(5,3,6,7) -153.5392 -DE/DX = 0.0 ! ! D31 D(5,3,6,8) 0.055 -DE/DX = 0.0 ! ! D32 D(5,3,6,9) 128.958 -DE/DX = 0.0 ! ! D33 D(5,3,6,11) 82.2564 -DE/DX = 0.0 ! ! D34 D(5,3,6,16) 101.3771 -DE/DX = 0.0 ! ! D35 D(10,3,6,2) -25.2373 -DE/DX = 0.0 ! ! D36 D(10,3,6,7) 77.4639 -DE/DX = 0.0 ! ! D37 D(10,3,6,8) -128.9419 -DE/DX = 0.0 ! ! D38 D(10,3,6,9) -0.0389 -DE/DX = 0.0 ! ! D39 D(10,3,6,11) -46.7405 -DE/DX = 0.0 ! ! D40 D(10,3,6,16) -27.6198 -DE/DX = 0.0 ! ! D41 D(13,3,6,2) 21.4947 -DE/DX = 0.0 ! ! D42 D(13,3,6,7) 124.196 -DE/DX = 0.0 ! ! D43 D(13,3,6,8) -82.2098 -DE/DX = 0.0 ! ! D44 D(13,3,6,9) 46.6932 -DE/DX = 0.0 ! ! D45 D(13,3,6,11) -0.0084 -DE/DX = 0.0 ! ! D46 D(13,3,6,16) 19.1122 -DE/DX = 0.0 ! ! D47 D(15,3,6,2) 2.2887 -DE/DX = 0.0 ! ! D48 D(15,3,6,7) 104.9899 -DE/DX = 0.0 ! ! D49 D(15,3,6,8) -101.4159 -DE/DX = 0.0 ! ! D50 D(15,3,6,9) 27.4871 -DE/DX = 0.0 ! ! D51 D(15,3,6,11) -19.2145 -DE/DX = 0.0 ! ! D52 D(15,3,6,16) -0.0938 -DE/DX = 0.0 ! ! D53 D(4,3,13,11) 124.7762 -DE/DX = 0.0 ! ! D54 D(4,3,13,14) -111.8079 -DE/DX = 0.0 ! ! D55 D(5,3,13,11) -120.162 -DE/DX = 0.0 ! ! D56 D(5,3,13,14) 3.2538 -DE/DX = 0.0 ! ! D57 D(6,3,13,11) 0.0171 -DE/DX = 0.0 ! ! D58 D(6,3,13,14) 123.4329 -DE/DX = 0.0 ! ! D59 D(10,3,13,11) 101.5238 -DE/DX = 0.0 ! ! D60 D(10,3,13,14) -135.0604 -DE/DX = 0.0 ! ! D61 D(15,3,13,11) 159.9367 -DE/DX = 0.0 ! ! D62 D(15,3,13,14) -76.6474 -DE/DX = 0.0 ! ! D63 D(3,6,11,12) -123.3989 -DE/DX = 0.0 ! ! D64 D(3,6,11,13) 0.0171 -DE/DX = 0.0 ! ! D65 D(7,6,11,12) 111.8679 -DE/DX = 0.0 ! ! D66 D(7,6,11,13) -124.7161 -DE/DX = 0.0 ! ! D67 D(8,6,11,12) -3.2079 -DE/DX = 0.0 ! ! D68 D(8,6,11,13) 120.2081 -DE/DX = 0.0 ! ! D69 D(9,6,11,12) 135.0278 -DE/DX = 0.0 ! ! D70 D(9,6,11,13) -101.5562 -DE/DX = 0.0 ! ! D71 D(16,6,11,12) 76.6146 -DE/DX = 0.0 ! ! D72 D(16,6,11,13) -159.9694 -DE/DX = 0.0 ! ! D73 D(2,11,13,1) -0.0176 -DE/DX = 0.0 ! ! D74 D(2,11,13,3) -40.9716 -DE/DX = 0.0 ! ! D75 D(2,11,13,14) -166.6378 -DE/DX = 0.0 ! ! D76 D(6,11,13,1) 40.9457 -DE/DX = 0.0 ! ! D77 D(6,11,13,3) -0.0083 -DE/DX = 0.0 ! ! D78 D(6,11,13,14) -125.6745 -DE/DX = 0.0 ! ! D79 D(12,11,13,1) 166.6365 -DE/DX = 0.0 ! ! D80 D(12,11,13,3) 125.6824 -DE/DX = 0.0 ! ! D81 D(12,11,13,14) 0.0162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RHF|3-21G|C6H10|MF2310|12-Mar-2013|0||# freq=mo dredundant hf/3-21g geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.427136,-1.412507,0.494123|C,-0.429009,1.412536, 0.493781|C,1.529891,-0.687394,-0.230446|H,2.038058,-1.220397,0.551004| H,1.424595,-1.222145,-1.152177|C,1.529997,0.688544,-0.230107|H,2.03737 9,1.221339,0.551969|H,1.423903,1.223785,-1.151434|H,-0.124424,1.044297 ,1.452002|H,-0.12307,-1.043466,1.45223|C,-1.294133,0.696467,-0.290649| H,-1.829846,1.205081,-1.070933|C,-1.293562,-0.697871,-0.290562|H,-1.82 8578,-1.207162,-1.070848|H,-0.355757,-2.478461,0.381256|H,-0.358546,2. 478467,0.38009||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6032084|RMS D=6.859e-009|RMSF=5.589e-005|ZeroPoint=0.1518697|Thermal=0.157558|Dipo 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M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:08:41 2013.