Entering Link 1 = C:\G09W\l1.exe PID= 11184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2014 ****************************************** ---------------------------------------------------------------- # opt=(calcfc,tight,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99018 -1.11345 0.43456 C 1.36917 1.18433 0.43903 C -0.64914 0.64979 -0.98766 C -1.76048 1.2177 -0.23632 C -2.44728 0.24017 0.41299 C -1.87518 -1.11352 0.04374 C -0.61744 -0.76012 -0.7727 H -0.13711 1.16638 -1.78499 C 2.27592 0.57968 -0.43717 C 2.09888 -0.81781 -0.40528 H 2.95069 1.10775 -1.10101 H 2.60609 -1.53013 -1.04455 C 0.79949 0.10942 1.32857 H -0.22177 0.28758 1.67305 H 1.43601 -0.00611 2.22366 H -0.31451 -1.44249 -1.55812 H 1.31263 2.24297 0.65982 H 0.77823 -2.11601 0.7949 H -2.57599 -1.66678 -0.60221 H -1.68634 -1.75555 0.91355 H -1.9751 2.27933 -0.18786 H -3.27754 0.376 1.09521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0413 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.4219 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.5268 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.4044 calculate D2E/DX2 analytically ! ! R5 R(1,18) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(2,3) 2.5288 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3984 calculate D2E/DX2 analytically ! ! R8 R(2,13) 1.5071 calculate D2E/DX2 analytically ! ! R9 R(2,17) 1.0829 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4567 calculate D2E/DX2 analytically ! ! R11 R(3,7) 1.4266 calculate D2E/DX2 analytically ! ! R12 R(3,8) 1.0793 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.3597 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.6227 calculate D2E/DX2 analytically ! ! R15 R(4,21) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.5153 calculate D2E/DX2 analytically ! ! R17 R(5,14) 2.5579 calculate D2E/DX2 analytically ! ! R18 R(5,22) 1.0831 calculate D2E/DX2 analytically ! ! R19 R(6,7) 1.5406 calculate D2E/DX2 analytically ! ! R20 R(6,19) 1.102 calculate D2E/DX2 analytically ! ! R21 R(6,20) 1.0975 calculate D2E/DX2 analytically ! ! R22 R(7,16) 1.0836 calculate D2E/DX2 analytically ! ! R23 R(7,18) 2.4987 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.409 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.0839 calculate D2E/DX2 analytically ! ! R26 R(10,12) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.0924 calculate D2E/DX2 analytically ! ! R28 R(13,15) 1.1044 calculate D2E/DX2 analytically ! ! A1 A(7,1,10) 103.2246 calculate D2E/DX2 analytically ! ! A2 A(7,1,13) 96.2755 calculate D2E/DX2 analytically ! ! A3 A(10,1,13) 106.0634 calculate D2E/DX2 analytically ! ! A4 A(10,1,16) 87.8255 calculate D2E/DX2 analytically ! ! A5 A(10,1,18) 122.681 calculate D2E/DX2 analytically ! ! A6 A(13,1,16) 121.811 calculate D2E/DX2 analytically ! ! A7 A(13,1,18) 121.375 calculate D2E/DX2 analytically ! ! A8 A(16,1,18) 92.4497 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 94.1651 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 83.1386 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 106.2605 calculate D2E/DX2 analytically ! ! A12 A(9,2,13) 107.8509 calculate D2E/DX2 analytically ! ! A13 A(9,2,17) 125.7539 calculate D2E/DX2 analytically ! ! A14 A(13,2,17) 123.8619 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 103.6211 calculate D2E/DX2 analytically ! ! A16 A(2,3,7) 96.0942 calculate D2E/DX2 analytically ! ! A17 A(2,3,8) 86.3859 calculate D2E/DX2 analytically ! ! A18 A(4,3,7) 108.9373 calculate D2E/DX2 analytically ! ! A19 A(4,3,8) 123.8056 calculate D2E/DX2 analytically ! ! A20 A(7,3,8) 125.0195 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 110.5709 calculate D2E/DX2 analytically ! ! A22 A(3,4,14) 77.857 calculate D2E/DX2 analytically ! ! A23 A(3,4,21) 123.7661 calculate D2E/DX2 analytically ! ! A24 A(5,4,21) 125.6354 calculate D2E/DX2 analytically ! ! A25 A(14,4,21) 115.5222 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 109.5832 calculate D2E/DX2 analytically ! ! A27 A(4,5,22) 126.712 calculate D2E/DX2 analytically ! ! A28 A(6,5,14) 78.9373 calculate D2E/DX2 analytically ! ! A29 A(6,5,22) 123.7048 calculate D2E/DX2 analytically ! ! A30 A(14,5,22) 110.7518 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 103.4411 calculate D2E/DX2 analytically ! ! A32 A(5,6,19) 110.563 calculate D2E/DX2 analytically ! ! A33 A(5,6,20) 113.2314 calculate D2E/DX2 analytically ! ! A34 A(7,6,19) 108.8875 calculate D2E/DX2 analytically ! ! A35 A(7,6,20) 114.4398 calculate D2E/DX2 analytically ! ! A36 A(19,6,20) 106.2773 calculate D2E/DX2 analytically ! ! A37 A(1,7,3) 106.1227 calculate D2E/DX2 analytically ! ! A38 A(1,7,6) 106.8484 calculate D2E/DX2 analytically ! ! A39 A(3,7,6) 106.7641 calculate D2E/DX2 analytically ! ! A40 A(3,7,16) 121.2885 calculate D2E/DX2 analytically ! ! A41 A(3,7,18) 130.0343 calculate D2E/DX2 analytically ! ! A42 A(6,7,16) 117.897 calculate D2E/DX2 analytically ! ! A43 A(6,7,18) 89.9463 calculate D2E/DX2 analytically ! ! A44 A(16,7,18) 87.5281 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 109.4626 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 125.2224 calculate D2E/DX2 analytically ! ! A47 A(10,9,11) 125.1201 calculate D2E/DX2 analytically ! ! A48 A(1,10,9) 108.5147 calculate D2E/DX2 analytically ! ! A49 A(1,10,12) 125.2359 calculate D2E/DX2 analytically ! ! A50 A(9,10,12) 125.4522 calculate D2E/DX2 analytically ! ! A51 A(1,13,2) 100.279 calculate D2E/DX2 analytically ! ! A52 A(1,13,14) 115.5974 calculate D2E/DX2 analytically ! ! A53 A(1,13,15) 108.5911 calculate D2E/DX2 analytically ! ! A54 A(2,13,14) 115.0361 calculate D2E/DX2 analytically ! ! A55 A(2,13,15) 109.5801 calculate D2E/DX2 analytically ! ! A56 A(14,13,15) 107.4748 calculate D2E/DX2 analytically ! ! A57 A(4,14,13) 112.1319 calculate D2E/DX2 analytically ! ! A58 A(5,14,13) 130.9204 calculate D2E/DX2 analytically ! ! D1 D(10,1,7,3) -68.636 calculate D2E/DX2 analytically ! ! D2 D(10,1,7,6) 177.7079 calculate D2E/DX2 analytically ! ! D3 D(13,1,7,3) 39.5315 calculate D2E/DX2 analytically ! ! D4 D(13,1,7,6) -74.1246 calculate D2E/DX2 analytically ! ! D5 D(7,1,10,9) 80.0973 calculate D2E/DX2 analytically ! ! D6 D(7,1,10,12) -90.1135 calculate D2E/DX2 analytically ! ! D7 D(13,1,10,9) -20.5356 calculate D2E/DX2 analytically ! ! D8 D(13,1,10,12) 169.2536 calculate D2E/DX2 analytically ! ! D9 D(16,1,10,9) 102.0119 calculate D2E/DX2 analytically ! ! D10 D(16,1,10,12) -68.1989 calculate D2E/DX2 analytically ! ! D11 D(18,1,10,9) -166.472 calculate D2E/DX2 analytically ! ! D12 D(18,1,10,12) 23.3173 calculate D2E/DX2 analytically ! ! D13 D(7,1,13,2) -78.5389 calculate D2E/DX2 analytically ! ! D14 D(7,1,13,14) 45.7785 calculate D2E/DX2 analytically ! ! D15 D(7,1,13,15) 166.6049 calculate D2E/DX2 analytically ! ! D16 D(10,1,13,2) 27.1946 calculate D2E/DX2 analytically ! ! D17 D(10,1,13,14) 151.512 calculate D2E/DX2 analytically ! ! D18 D(10,1,13,15) -87.6615 calculate D2E/DX2 analytically ! ! D19 D(16,1,13,2) -70.3989 calculate D2E/DX2 analytically ! ! D20 D(16,1,13,14) 53.9185 calculate D2E/DX2 analytically ! ! D21 D(16,1,13,15) 174.7449 calculate D2E/DX2 analytically ! ! D22 D(18,1,13,2) 173.6777 calculate D2E/DX2 analytically ! ! D23 D(18,1,13,14) -62.0049 calculate D2E/DX2 analytically ! ! D24 D(18,1,13,15) 58.8215 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) -179.7737 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) 69.022 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,8) -55.8345 calculate D2E/DX2 analytically ! ! D28 D(13,2,3,4) 72.7201 calculate D2E/DX2 analytically ! ! D29 D(13,2,3,7) -38.4841 calculate D2E/DX2 analytically ! ! D30 D(13,2,3,8) -163.3406 calculate D2E/DX2 analytically ! ! D31 D(17,2,3,4) -50.6126 calculate D2E/DX2 analytically ! ! D32 D(17,2,3,7) -161.8169 calculate D2E/DX2 analytically ! ! D33 D(17,2,3,8) 73.3266 calculate D2E/DX2 analytically ! ! D34 D(3,2,9,10) -70.0166 calculate D2E/DX2 analytically ! ! D35 D(3,2,9,11) 105.1131 calculate D2E/DX2 analytically ! ! D36 D(13,2,9,10) 14.1065 calculate D2E/DX2 analytically ! ! D37 D(13,2,9,11) -170.7637 calculate D2E/DX2 analytically ! ! D38 D(17,2,9,10) 176.5067 calculate D2E/DX2 analytically ! ! D39 D(17,2,9,11) -8.3636 calculate D2E/DX2 analytically ! ! D40 D(3,2,13,1) 67.1939 calculate D2E/DX2 analytically ! ! D41 D(3,2,13,14) -57.5097 calculate D2E/DX2 analytically ! ! D42 D(3,2,13,15) -178.7014 calculate D2E/DX2 analytically ! ! D43 D(9,2,13,1) -24.9897 calculate D2E/DX2 analytically ! ! D44 D(9,2,13,14) -149.6933 calculate D2E/DX2 analytically ! ! D45 D(9,2,13,15) 89.1149 calculate D2E/DX2 analytically ! ! D46 D(17,2,13,1) 172.1981 calculate D2E/DX2 analytically ! ! D47 D(17,2,13,14) 47.4945 calculate D2E/DX2 analytically ! ! D48 D(17,2,13,15) -73.6973 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,5) -102.8876 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,14) -37.43 calculate D2E/DX2 analytically ! ! D51 D(2,3,4,21) 75.2941 calculate D2E/DX2 analytically ! ! D52 D(7,3,4,5) -1.4309 calculate D2E/DX2 analytically ! ! D53 D(7,3,4,14) 64.0266 calculate D2E/DX2 analytically ! ! D54 D(7,3,4,21) 176.7507 calculate D2E/DX2 analytically ! ! D55 D(8,3,4,5) 162.2828 calculate D2E/DX2 analytically ! ! D56 D(8,3,4,14) -132.2596 calculate D2E/DX2 analytically ! ! D57 D(8,3,4,21) -19.5355 calculate D2E/DX2 analytically ! ! D58 D(2,3,7,1) -0.8137 calculate D2E/DX2 analytically ! ! D59 D(2,3,7,6) 112.9005 calculate D2E/DX2 analytically ! ! D60 D(2,3,7,16) -108.0844 calculate D2E/DX2 analytically ! ! D61 D(2,3,7,18) 8.3167 calculate D2E/DX2 analytically ! ! D62 D(4,3,7,1) -107.4936 calculate D2E/DX2 analytically ! ! D63 D(4,3,7,6) 6.2206 calculate D2E/DX2 analytically ! ! D64 D(4,3,7,16) 145.2357 calculate D2E/DX2 analytically ! ! D65 D(4,3,7,18) -98.3631 calculate D2E/DX2 analytically ! ! D66 D(8,3,7,1) 89.0375 calculate D2E/DX2 analytically ! ! D67 D(8,3,7,6) -157.2483 calculate D2E/DX2 analytically ! ! D68 D(8,3,7,16) -18.2331 calculate D2E/DX2 analytically ! ! D69 D(8,3,7,18) 98.168 calculate D2E/DX2 analytically ! ! D70 D(3,4,5,6) -4.166 calculate D2E/DX2 analytically ! ! D71 D(3,4,5,22) 175.7544 calculate D2E/DX2 analytically ! ! D72 D(21,4,5,6) 177.6939 calculate D2E/DX2 analytically ! ! D73 D(21,4,5,22) -2.3857 calculate D2E/DX2 analytically ! ! D74 D(3,4,14,13) 18.2234 calculate D2E/DX2 analytically ! ! D75 D(21,4,14,13) -103.5977 calculate D2E/DX2 analytically ! ! D76 D(4,5,6,7) 7.6168 calculate D2E/DX2 analytically ! ! D77 D(4,5,6,19) -108.8149 calculate D2E/DX2 analytically ! ! D78 D(4,5,6,20) 132.0545 calculate D2E/DX2 analytically ! ! D79 D(14,5,6,7) -64.6349 calculate D2E/DX2 analytically ! ! D80 D(14,5,6,19) 178.9334 calculate D2E/DX2 analytically ! ! D81 D(14,5,6,20) 59.8028 calculate D2E/DX2 analytically ! ! D82 D(22,5,6,7) -172.3065 calculate D2E/DX2 analytically ! ! D83 D(22,5,6,19) 71.2618 calculate D2E/DX2 analytically ! ! D84 D(22,5,6,20) -47.8688 calculate D2E/DX2 analytically ! ! D85 D(6,5,14,13) 52.6589 calculate D2E/DX2 analytically ! ! D86 D(22,5,14,13) 174.7026 calculate D2E/DX2 analytically ! ! D87 D(5,6,7,1) 104.9717 calculate D2E/DX2 analytically ! ! D88 D(5,6,7,3) -8.2478 calculate D2E/DX2 analytically ! ! D89 D(5,6,7,16) -148.8893 calculate D2E/DX2 analytically ! ! D90 D(5,6,7,18) 123.9363 calculate D2E/DX2 analytically ! ! D91 D(19,6,7,1) -137.4185 calculate D2E/DX2 analytically ! ! D92 D(19,6,7,3) 109.362 calculate D2E/DX2 analytically ! ! D93 D(19,6,7,16) -31.2795 calculate D2E/DX2 analytically ! ! D94 D(19,6,7,18) -118.4539 calculate D2E/DX2 analytically ! ! D95 D(20,6,7,1) -18.6758 calculate D2E/DX2 analytically ! ! D96 D(20,6,7,3) -131.8953 calculate D2E/DX2 analytically ! ! D97 D(20,6,7,16) 87.4632 calculate D2E/DX2 analytically ! ! D98 D(20,6,7,18) 0.2888 calculate D2E/DX2 analytically ! ! D99 D(2,9,10,1) 4.2933 calculate D2E/DX2 analytically ! ! D100 D(2,9,10,12) 174.4775 calculate D2E/DX2 analytically ! ! D101 D(11,9,10,1) -170.8426 calculate D2E/DX2 analytically ! ! D102 D(11,9,10,12) -0.6583 calculate D2E/DX2 analytically ! ! D103 D(1,13,14,4) -73.8951 calculate D2E/DX2 analytically ! ! D104 D(1,13,14,5) -45.502 calculate D2E/DX2 analytically ! ! D105 D(2,13,14,4) 42.3453 calculate D2E/DX2 analytically ! ! D106 D(2,13,14,5) 70.7384 calculate D2E/DX2 analytically ! ! D107 D(15,13,14,4) 164.6767 calculate D2E/DX2 analytically ! ! D108 D(15,13,14,5) -166.9302 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 132 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990178 -1.113448 0.434556 2 6 0 1.369172 1.184327 0.439029 3 6 0 -0.649139 0.649788 -0.987659 4 6 0 -1.760479 1.217695 -0.236320 5 6 0 -2.447279 0.240170 0.412992 6 6 0 -1.875183 -1.113522 0.043737 7 6 0 -0.617436 -0.760121 -0.772696 8 1 0 -0.137105 1.166383 -1.784992 9 6 0 2.275922 0.579679 -0.437167 10 6 0 2.098876 -0.817811 -0.405275 11 1 0 2.950692 1.107753 -1.101006 12 1 0 2.606090 -1.530127 -1.044551 13 6 0 0.799485 0.109417 1.328565 14 1 0 -0.221769 0.287583 1.673050 15 1 0 1.436008 -0.006110 2.223663 16 1 0 -0.314509 -1.442489 -1.558117 17 1 0 1.312634 2.242966 0.659815 18 1 0 0.778233 -2.116009 0.794895 19 1 0 -2.575990 -1.666782 -0.602213 20 1 0 -1.686340 -1.755547 0.913548 21 1 0 -1.975097 2.279330 -0.187861 22 1 0 -3.277541 0.376000 1.095213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.328825 0.000000 3 C 2.796258 2.528784 0.000000 4 C 3.667481 3.201863 1.456745 0.000000 5 C 3.694436 3.931591 2.315797 1.359726 0.000000 6 C 2.891891 3.995273 2.382483 2.350779 1.515297 7 C 2.041255 3.032452 1.426554 2.346487 2.398909 8 H 3.375617 2.686161 1.079254 2.244184 3.320528 9 C 2.297764 1.398397 2.977237 4.091447 4.811098 10 C 1.421945 2.292133 3.169322 4.366515 4.738819 11 H 3.336960 2.208795 3.630615 4.791127 5.673005 12 H 2.229922 3.331552 3.918135 5.222134 5.549317 13 C 1.526766 1.507066 2.784853 3.198525 3.375922 14 H 2.228356 2.204099 2.719046 2.622676 2.557907 15 H 2.150783 2.146282 3.884666 4.215062 4.291748 16 H 2.404417 3.704529 2.194316 3.303718 3.356385 17 H 3.379384 1.082894 3.016776 3.361289 4.267207 18 H 1.086229 3.371656 3.586715 4.315327 4.012650 19 H 3.754813 4.977681 3.037733 3.019792 2.164180 20 H 2.793828 4.266636 3.236667 3.188708 2.193734 21 H 4.548758 3.574375 2.247943 1.084195 2.177649 22 H 4.568189 4.761923 3.364790 2.186986 1.083148 6 7 8 9 10 6 C 0.000000 7 C 1.540579 0.000000 8 H 3.400461 2.228650 0.000000 9 C 4.508866 3.206114 2.825518 0.000000 10 C 4.010262 2.741656 3.292454 1.409021 0.000000 11 H 5.434480 4.040826 3.163189 1.083909 2.217528 12 H 4.630306 3.325347 3.917210 2.220182 1.083205 13 C 3.209394 2.679377 3.418862 2.349217 2.356771 14 H 2.711371 2.689965 3.568965 3.282803 3.305560 15 H 4.116118 3.709897 4.463041 2.851074 2.830118 16 H 2.260500 1.083641 2.624720 3.472179 2.746579 17 H 4.669876 3.846530 3.039384 2.213101 3.334809 18 H 2.934252 2.498733 4.274080 3.320811 2.206768 19 H 1.102034 2.164956 3.920963 5.349288 4.755408 20 H 1.097465 2.230885 4.268480 4.793457 4.116613 21 H 3.402215 3.379872 2.677255 4.584990 5.122188 22 H 2.300192 3.443256 4.333893 5.764601 5.708109 11 12 13 14 15 11 H 0.000000 12 H 2.660892 0.000000 13 C 3.395170 3.403470 0.000000 14 H 4.293317 4.322755 1.092416 0.000000 15 H 3.819474 3.791166 1.104404 1.771343 0.000000 16 H 4.168240 2.966703 3.461550 3.666359 4.407874 17 H 2.659405 4.337525 2.294031 2.684131 2.742113 18 H 4.325120 2.658549 2.288619 2.747438 2.631676 19 H 6.204116 5.202720 4.275116 3.812967 5.180689 20 H 5.810248 4.723338 3.135228 2.626060 3.811297 21 H 5.144883 6.019398 3.834889 3.241019 4.761756 22 H 6.644526 6.544389 4.092391 3.111182 4.861785 16 17 18 19 20 16 H 0.000000 17 H 4.598847 0.000000 18 H 2.680369 4.393688 0.000000 19 H 2.465432 5.656876 3.661219 0.000000 20 H 2.844126 5.004631 2.493618 1.759798 0.000000 21 H 4.299662 3.395446 5.278792 4.013049 4.192459 22 H 4.373399 4.974419 4.769654 2.747069 2.666161 21 22 21 H 0.000000 22 H 2.639186 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 0.990178 -1.113448 0.434556 2 6 0 1.369172 1.184327 0.439029 3 6 0 -0.649139 0.649788 -0.987659 4 6 0 -1.760479 1.217695 -0.236320 5 6 0 -2.447279 0.240170 0.412992 6 6 0 -1.875183 -1.113522 0.043737 7 6 0 -0.617436 -0.760121 -0.772696 8 1 0 -0.137105 1.166383 -1.784992 9 6 0 2.275922 0.579679 -0.437167 10 6 0 2.098876 -0.817811 -0.405275 11 1 0 2.950692 1.107753 -1.101006 12 1 0 2.606090 -1.530127 -1.044551 13 6 0 0.799485 0.109417 1.328565 14 1 0 -0.221769 0.287583 1.673050 15 1 0 1.436008 -0.006110 2.223663 16 1 0 -0.314509 -1.442489 -1.558117 17 1 0 1.312634 2.242966 0.659815 18 1 0 0.778233 -2.116009 0.794895 19 1 0 -2.575990 -1.666782 -0.602213 20 1 0 -1.686340 -1.755547 0.913548 21 1 0 -1.975097 2.279330 -0.187861 22 1 0 -3.277541 0.376000 1.095213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6862095 1.1663123 1.0535382 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 511.2522058873 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.166340746 A.U. after 15 cycles Convg = 0.5474D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 174 NOA= 36 NOB= 36 NVA= 138 NVB= 138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5. 63 vectors produced by pass 0 Test12= 7.20D-11 1.45D-07 XBig12= 1.43D-01 1.72D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.20D-11 1.45D-07 XBig12= 2.92D-02 7.75D-02. 63 vectors produced by pass 2 Test12= 7.20D-11 1.45D-07 XBig12= 9.34D-05 1.49D-03. 63 vectors produced by pass 3 Test12= 7.20D-11 1.45D-07 XBig12= 2.18D-07 5.56D-05. 32 vectors produced by pass 4 Test12= 7.20D-11 1.45D-07 XBig12= 2.23D-10 1.62D-06. Inverted reduced A of dimension 284 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19195 -10.18723 -10.18538 -10.18339 -10.17837 Alpha occ. eigenvalues -- -10.17777 -10.17773 -10.17564 -10.17497 -10.17032 Alpha occ. eigenvalues -- -0.85286 -0.82750 -0.70384 -0.69344 -0.68848 Alpha occ. eigenvalues -- -0.67714 -0.55000 -0.54115 -0.52329 -0.51556 Alpha occ. eigenvalues -- -0.50189 -0.49552 -0.45073 -0.40243 -0.38334 Alpha occ. eigenvalues -- -0.37419 -0.36651 -0.36229 -0.35674 -0.35356 Alpha occ. eigenvalues -- -0.34288 -0.33601 -0.30062 -0.27277 -0.23534 Alpha occ. eigenvalues -- -0.17197 Alpha virt. eigenvalues -- -0.02745 0.02386 0.06096 0.10491 0.12763 Alpha virt. eigenvalues -- 0.12868 0.14279 0.15446 0.16237 0.16718 Alpha virt. eigenvalues -- 0.17008 0.17547 0.18330 0.18521 0.20566 Alpha virt. eigenvalues -- 0.20996 0.22594 0.22854 0.23679 0.25576 Alpha virt. eigenvalues -- 0.31242 0.33026 0.36129 0.37078 0.41089 Alpha virt. eigenvalues -- 0.43470 0.51826 0.53551 0.54792 0.55624 Alpha virt. eigenvalues -- 0.56186 0.58005 0.58669 0.59052 0.59937 Alpha virt. eigenvalues -- 0.60685 0.61680 0.62426 0.64807 0.65782 Alpha virt. eigenvalues -- 0.66580 0.67511 0.69191 0.71765 0.74623 Alpha virt. eigenvalues -- 0.78462 0.78697 0.79643 0.82963 0.84237 Alpha virt. eigenvalues -- 0.84692 0.85196 0.85928 0.86831 0.88072 Alpha virt. eigenvalues -- 0.88157 0.89111 0.90040 0.92084 0.93214 Alpha virt. eigenvalues -- 0.94540 0.95800 0.97187 0.99549 1.03622 Alpha virt. eigenvalues -- 1.06992 1.11476 1.13740 1.15609 1.19103 Alpha virt. eigenvalues -- 1.22181 1.26384 1.35181 1.38242 1.39939 Alpha virt. eigenvalues -- 1.43354 1.44084 1.45594 1.47484 1.48777 Alpha virt. eigenvalues -- 1.51679 1.53650 1.61380 1.64472 1.67928 Alpha virt. eigenvalues -- 1.73955 1.79833 1.84488 1.86460 1.87437 Alpha virt. eigenvalues -- 1.90442 1.94619 1.95694 1.96829 1.99833 Alpha virt. eigenvalues -- 2.01919 2.04210 2.05689 2.09265 2.12135 Alpha virt. eigenvalues -- 2.13461 2.13986 2.19706 2.21828 2.24757 Alpha virt. eigenvalues -- 2.26920 2.29303 2.31535 2.35361 2.38463 Alpha virt. eigenvalues -- 2.41429 2.44391 2.45391 2.46268 2.51237 Alpha virt. eigenvalues -- 2.52808 2.61994 2.62658 2.63909 2.66141 Alpha virt. eigenvalues -- 2.69014 2.70762 2.71641 2.73827 2.92812 Alpha virt. eigenvalues -- 2.94689 2.96550 2.97903 4.17170 4.19204 Alpha virt. eigenvalues -- 4.20270 4.24590 4.35610 4.42724 4.52250 Alpha virt. eigenvalues -- 4.56316 4.58634 4.67441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064446 -0.079023 -0.028438 -0.002746 0.001738 -0.010023 2 C -0.079023 5.031857 0.075676 -0.003572 -0.002906 0.000410 3 C -0.028438 0.075676 4.988068 0.447762 -0.044084 -0.075381 4 C -0.002746 -0.003572 0.447762 4.821525 0.639912 -0.061049 5 C 0.001738 -0.002906 -0.044084 0.639912 4.998456 0.369668 6 C -0.010023 0.000410 -0.075381 -0.061049 0.369668 5.099548 7 C 0.128968 -0.015716 0.517790 -0.040377 -0.076944 0.361808 8 H 0.001370 -0.006678 0.367272 -0.043759 0.004790 0.007189 9 C -0.042970 0.548695 0.005594 0.000095 -0.000095 0.000543 10 C 0.517854 -0.047536 -0.027518 0.000623 0.000268 0.001093 11 H 0.006318 -0.053519 0.000069 -0.000029 0.000000 0.000003 12 H -0.051606 0.006308 -0.000293 0.000003 0.000003 -0.000036 13 C 0.373427 0.385621 -0.008366 -0.008291 -0.006834 -0.005018 14 H -0.027562 -0.031052 -0.011207 0.008449 0.015408 -0.000010 15 H -0.030262 -0.034441 0.002828 0.000117 -0.000400 -0.000011 16 H -0.022914 0.000976 -0.037322 0.005318 0.003922 -0.045409 17 H 0.004809 0.364867 -0.006644 0.000585 0.000094 0.000009 18 H 0.357961 0.004982 0.002026 0.000055 -0.000217 -0.001429 19 H 0.001957 -0.000082 0.001128 -0.002163 -0.029794 0.356104 20 H -0.004986 0.000265 0.004314 0.002186 -0.029940 0.356002 21 H -0.000031 0.000056 -0.049930 0.363582 -0.053100 0.007891 22 H 0.000014 -0.000008 0.005886 -0.039030 0.361814 -0.048322 7 8 9 10 11 12 1 C 0.128968 0.001370 -0.042970 0.517854 0.006318 -0.051606 2 C -0.015716 -0.006678 0.548695 -0.047536 -0.053519 0.006308 3 C 0.517790 0.367272 0.005594 -0.027518 0.000069 -0.000293 4 C -0.040377 -0.043759 0.000095 0.000623 -0.000029 0.000003 5 C -0.076944 0.004790 -0.000095 0.000268 0.000000 0.000003 6 C 0.361808 0.007189 0.000543 0.001093 0.000003 -0.000036 7 C 5.083940 -0.047181 -0.015260 -0.029028 -0.000079 -0.000839 8 H -0.047181 0.588126 -0.000947 0.001656 0.000492 0.000009 9 C -0.015260 -0.000947 4.862200 0.521924 0.365192 -0.048107 10 C -0.029028 0.001656 0.521924 4.961507 -0.051556 0.365768 11 H -0.000079 0.000492 0.365192 -0.051556 0.612607 -0.003393 12 H -0.000839 0.000009 -0.048107 0.365768 -0.003393 0.608916 13 C -0.015823 -0.000096 -0.065117 -0.071799 0.007131 0.006558 14 H -0.010144 0.000233 0.004004 0.005015 -0.000131 -0.000118 15 H 0.003968 -0.000019 -0.001132 -0.000284 -0.000176 -0.000199 16 H 0.372928 -0.003293 0.000208 -0.005914 0.000000 0.001216 17 H 0.000491 0.000141 -0.043643 0.007285 -0.003887 -0.000132 18 H -0.019309 -0.000063 0.007401 -0.041072 -0.000127 -0.003541 19 H -0.027826 -0.000141 -0.000020 0.000036 0.000000 0.000002 20 H -0.034963 -0.000143 0.000003 0.000222 0.000000 0.000000 21 H 0.005734 -0.002063 0.000047 -0.000008 0.000000 0.000000 22 H 0.004368 -0.000153 0.000001 0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.373427 -0.027562 -0.030262 -0.022914 0.004809 0.357961 2 C 0.385621 -0.031052 -0.034441 0.000976 0.364867 0.004982 3 C -0.008366 -0.011207 0.002828 -0.037322 -0.006644 0.002026 4 C -0.008291 0.008449 0.000117 0.005318 0.000585 0.000055 5 C -0.006834 0.015408 -0.000400 0.003922 0.000094 -0.000217 6 C -0.005018 -0.000010 -0.000011 -0.045409 0.000009 -0.001429 7 C -0.015823 -0.010144 0.003968 0.372928 0.000491 -0.019309 8 H -0.000096 0.000233 -0.000019 -0.003293 0.000141 -0.000063 9 C -0.065117 0.004004 -0.001132 0.000208 -0.043643 0.007401 10 C -0.071799 0.005015 -0.000284 -0.005914 0.007285 -0.041072 11 H 0.007131 -0.000131 -0.000176 0.000000 -0.003887 -0.000127 12 H 0.006558 -0.000118 -0.000199 0.001216 -0.000132 -0.003541 13 C 5.083597 0.355931 0.352833 0.002122 -0.046658 -0.042950 14 H 0.355931 0.567078 -0.036983 0.000293 -0.000442 -0.000476 15 H 0.352833 -0.036983 0.586836 -0.000056 0.000280 -0.000391 16 H 0.002122 0.000293 -0.000056 0.591333 -0.000017 -0.000335 17 H -0.046658 -0.000442 0.000280 -0.000017 0.599112 -0.000154 18 H -0.042950 -0.000476 -0.000391 -0.000335 -0.000154 0.607702 19 H 0.000143 0.000236 -0.000001 -0.002399 0.000001 -0.000117 20 H 0.000954 -0.000104 -0.000206 0.001643 0.000001 0.003525 21 H -0.000085 0.000196 -0.000003 -0.000139 0.000285 0.000003 22 H -0.000004 -0.000047 -0.000001 -0.000109 0.000000 0.000002 19 20 21 22 1 C 0.001957 -0.004986 -0.000031 0.000014 2 C -0.000082 0.000265 0.000056 -0.000008 3 C 0.001128 0.004314 -0.049930 0.005886 4 C -0.002163 0.002186 0.363582 -0.039030 5 C -0.029794 -0.029940 -0.053100 0.361814 6 C 0.356104 0.356002 0.007891 -0.048322 7 C -0.027826 -0.034963 0.005734 0.004368 8 H -0.000141 -0.000143 -0.002063 -0.000153 9 C -0.000020 0.000003 0.000047 0.000001 10 C 0.000036 0.000222 -0.000008 0.000002 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000002 0.000000 0.000000 0.000000 13 C 0.000143 0.000954 -0.000085 -0.000004 14 H 0.000236 -0.000104 0.000196 -0.000047 15 H -0.000001 -0.000206 -0.000003 -0.000001 16 H -0.002399 0.001643 -0.000139 -0.000109 17 H 0.000001 0.000001 0.000285 0.000000 18 H -0.000117 0.003525 0.000003 0.000002 19 H 0.578848 -0.036697 -0.000184 0.000797 20 H -0.036697 0.589194 -0.000154 0.000165 21 H -0.000184 -0.000154 0.609164 -0.003958 22 H 0.000797 0.000165 -0.003958 0.593027 Mulliken atomic charges: 1 1 C -0.158301 2 C -0.145180 3 C -0.129231 4 C -0.089196 5 C -0.151758 6 C -0.313577 7 C -0.146508 8 H 0.133256 9 C -0.098617 10 C -0.108536 11 H 0.121084 12 H 0.119481 13 C -0.297277 14 H 0.161432 15 H 0.157704 16 H 0.137946 17 H 0.123618 18 H 0.126522 19 H 0.160170 20 H 0.148716 21 H 0.122697 22 H 0.125555 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031780 2 C -0.021561 3 C 0.004025 4 C 0.033501 5 C -0.026203 6 C -0.004691 7 C -0.008562 9 C 0.022466 10 C 0.010945 13 C 0.021859 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.634802 2 C -0.640645 3 C -0.574449 4 C -0.528797 5 C -0.484804 6 C -0.917079 7 C -0.486497 8 H 0.430870 9 C -0.384505 10 C -0.436451 11 H 0.598688 12 H 0.573258 13 C -0.807642 14 H 0.287363 15 H 0.522595 16 H 0.452056 17 H 0.479879 18 H 0.439436 19 H 0.560436 20 H 0.374494 21 H 0.536444 22 H 0.640152 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.195366 2 C -0.160767 3 C -0.143579 4 C 0.007647 5 C 0.155348 6 C 0.017850 7 C -0.034441 8 H 0.000000 9 C 0.214183 10 C 0.136807 11 H 0.000000 12 H 0.000000 13 C 0.002316 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1275.7646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2450 Y= -0.2827 Z= 0.0835 Tot= 0.3833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0084 YY= -56.3038 ZZ= -59.1503 XY= 0.9407 XZ= -2.7210 YZ= 0.0666 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1876 YY= 2.5171 ZZ= -0.3295 XY= 0.9407 XZ= -2.7210 YZ= 0.0666 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0704 YYY= 2.3471 ZZZ= 0.9948 XYY= -0.9397 XXY= -0.1397 XXZ= -1.1215 XZZ= 2.7131 YZZ= -1.1747 YYZ= -1.5573 XYZ= -0.5336 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1082.6127 YYYY= -389.6175 ZZZZ= -276.9569 XXXY= 8.2329 XXXZ= -37.9132 YYYX= -2.7010 YYYZ= 0.8882 ZZZX= -2.8802 ZZZY= -0.9757 XXYY= -236.9473 XXZZ= -219.9169 YYZZ= -111.2136 XXYZ= 4.3380 YYXZ= -2.8141 ZZXY= 2.2386 N-N= 5.112522058873D+02 E-N=-1.920774322765D+03 KE= 3.842283419605D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 271.475 -0.222 182.356 -10.587 -4.141 133.160 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001602158 0.006610065 -0.002414748 2 6 0.000005833 -0.006989259 -0.002375709 3 6 -0.002315602 -0.003967926 0.004321219 4 6 -0.000330774 -0.007879501 0.000675106 5 6 0.005005015 0.000790723 -0.004858714 6 6 0.001605242 0.004781039 -0.001977937 7 6 -0.001464751 0.003619019 0.002984506 8 1 0.000032477 0.000307592 -0.001102553 9 6 -0.004772673 -0.003354557 0.004996537 10 6 -0.003381610 0.004418882 0.005130958 11 1 0.000753352 0.000674558 -0.000967998 12 1 0.000386954 -0.000725051 -0.001056559 13 6 0.003527646 -0.000851048 -0.004407101 14 1 -0.000323137 0.000104687 0.000348083 15 1 0.000088359 -0.000048709 -0.000827516 16 1 -0.000419971 0.000210347 -0.000633364 17 1 0.000458515 0.000941651 0.000308584 18 1 0.000428197 -0.000710831 0.000396228 19 1 0.000361539 0.000372308 0.000237151 20 1 -0.000281486 -0.000113788 0.000099009 21 1 -0.000338386 0.001334158 0.000223923 22 1 -0.000626897 0.000475641 0.000900895 ------------------------------------------------------------------- Cartesian Forces: Max 0.007879501 RMS 0.002677428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005753816 RMS 0.001163729 Search for a saddle point. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01965 0.00183 0.00287 0.00436 0.00587 Eigenvalues --- 0.00903 0.00954 0.00970 0.01061 0.01206 Eigenvalues --- 0.01257 0.01411 0.01566 0.01630 0.01706 Eigenvalues --- 0.02279 0.02610 0.03120 0.03209 0.03446 Eigenvalues --- 0.03605 0.03721 0.03976 0.04148 0.04743 Eigenvalues --- 0.05085 0.05268 0.05821 0.06119 0.06438 Eigenvalues --- 0.06788 0.07457 0.09944 0.10394 0.10950 Eigenvalues --- 0.12186 0.14551 0.16547 0.17333 0.20397 Eigenvalues --- 0.21236 0.23838 0.26036 0.27658 0.28909 Eigenvalues --- 0.30226 0.31954 0.32148 0.32794 0.33000 Eigenvalues --- 0.33648 0.36426 0.36770 0.36791 0.37074 Eigenvalues --- 0.37140 0.37316 0.37819 0.42080 0.44015 Eigenvectors required to have negative eigenvalues: R1 R6 R23 R4 D64 1 0.49243 0.45172 0.28207 0.23477 0.16880 D89 D60 D93 D97 D23 1 -0.13857 0.13180 -0.13011 -0.12939 0.11513 RFO step: Lambda0=7.168128179D-06 Lambda=-7.82572832D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00781786 RMS(Int)= 0.00005887 Iteration 2 RMS(Cart)= 0.00005326 RMS(Int)= 0.00003448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85741 -0.00023 0.00000 0.03540 0.03535 3.89276 R2 2.68709 -0.00552 0.00000 -0.01798 -0.01800 2.66909 R3 2.88517 -0.00509 0.00000 -0.01840 -0.01842 2.86675 R4 4.54369 -0.00006 0.00000 0.02624 0.02623 4.56992 R5 2.05268 0.00063 0.00000 0.00201 0.00200 2.05467 R6 4.77871 -0.00071 0.00000 -0.02760 -0.02761 4.75110 R7 2.64259 -0.00565 0.00000 -0.01305 -0.01304 2.62955 R8 2.84794 -0.00461 0.00000 -0.01325 -0.01318 2.83476 R9 2.04637 0.00096 0.00000 0.00305 0.00305 2.04942 R10 2.75285 -0.00311 0.00000 -0.00602 -0.00609 2.74676 R11 2.69580 -0.00557 0.00000 -0.01766 -0.01768 2.67812 R12 2.03949 0.00098 0.00000 0.00311 0.00311 2.04260 R13 2.56951 -0.00575 0.00000 -0.01251 -0.01262 2.55689 R14 4.95614 -0.00081 0.00000 0.02172 0.02176 4.97790 R15 2.04883 0.00138 0.00000 0.00404 0.00404 2.05287 R16 2.86350 -0.00387 0.00000 -0.01328 -0.01324 2.85025 R17 4.83374 -0.00026 0.00000 0.03057 0.03059 4.86434 R18 2.04685 0.00110 0.00000 0.00318 0.00318 2.05004 R19 2.91127 -0.00407 0.00000 -0.01653 -0.01649 2.89478 R20 2.08254 -0.00055 0.00000 -0.00079 -0.00079 2.08175 R21 2.07391 0.00009 0.00000 0.00100 0.00100 2.07491 R22 2.04778 0.00008 0.00000 0.00044 0.00045 2.04823 R23 4.72192 0.00008 0.00000 0.03555 0.03558 4.75750 R24 2.66266 -0.00493 0.00000 -0.00739 -0.00739 2.65527 R25 2.04829 0.00139 0.00000 0.00399 0.00399 2.05228 R26 2.04696 0.00128 0.00000 0.00383 0.00383 2.05079 R27 2.06437 -0.00018 0.00000 0.00153 0.00156 2.06593 R28 2.08702 -0.00061 0.00000 -0.00125 -0.00125 2.08577 A1 1.80161 0.00019 0.00000 -0.00188 -0.00189 1.79972 A2 1.68032 0.00048 0.00000 -0.00572 -0.00575 1.67458 A3 1.85116 -0.00025 0.00000 0.00044 0.00045 1.85161 A4 1.53284 0.00015 0.00000 -0.00209 -0.00208 1.53076 A5 2.14119 -0.00008 0.00000 -0.00001 -0.00004 2.14115 A6 2.12600 0.00048 0.00000 -0.00910 -0.00911 2.11690 A7 2.11839 -0.00001 0.00000 0.00303 0.00302 2.12141 A8 1.61355 -0.00006 0.00000 0.00431 0.00431 1.61786 A9 1.64349 0.00013 0.00000 0.00770 0.00772 1.65121 A10 1.45104 0.00029 0.00000 0.00837 0.00842 1.45946 A11 1.85459 -0.00001 0.00000 0.00390 0.00386 1.85846 A12 1.88235 -0.00025 0.00000 -0.00286 -0.00292 1.87943 A13 2.19482 -0.00002 0.00000 -0.00381 -0.00388 2.19094 A14 2.16180 0.00014 0.00000 0.00041 0.00032 2.16212 A15 1.80853 0.00054 0.00000 0.00234 0.00232 1.81085 A16 1.67716 -0.00057 0.00000 0.00508 0.00509 1.68225 A17 1.50772 0.00019 0.00000 0.00857 0.00860 1.51632 A18 1.90131 0.00030 0.00000 -0.00068 -0.00070 1.90061 A19 2.16081 -0.00017 0.00000 -0.00288 -0.00294 2.15787 A20 2.18200 -0.00019 0.00000 -0.00139 -0.00147 2.18053 A21 1.92983 0.00011 0.00000 -0.00067 -0.00064 1.92919 A22 1.35886 -0.00029 0.00000 -0.00042 -0.00041 1.35845 A23 2.16013 0.00000 0.00000 0.00125 0.00124 2.16137 A24 2.19275 -0.00011 0.00000 -0.00063 -0.00067 2.19208 A25 2.01624 -0.00024 0.00000 -0.00703 -0.00703 2.00922 A26 1.91259 -0.00020 0.00000 -0.00166 -0.00166 1.91093 A27 2.21154 0.00002 0.00000 -0.00186 -0.00192 2.20962 A28 1.37771 -0.00030 0.00000 0.00110 0.00109 1.37880 A29 2.15906 0.00018 0.00000 0.00351 0.00354 2.16259 A30 1.93298 -0.00017 0.00000 -0.00814 -0.00812 1.92486 A31 1.80539 0.00019 0.00000 0.00211 0.00207 1.80745 A32 1.92969 -0.00015 0.00000 -0.00144 -0.00143 1.92826 A33 1.97626 -0.00006 0.00000 0.00055 0.00054 1.97680 A34 1.90044 -0.00011 0.00000 -0.00272 -0.00270 1.89774 A35 1.99735 0.00011 0.00000 0.00575 0.00575 2.00310 A36 1.85489 0.00001 0.00000 -0.00434 -0.00434 1.85055 A37 1.85219 0.00014 0.00000 -0.00512 -0.00516 1.84703 A38 1.86486 0.00054 0.00000 0.00348 0.00348 1.86834 A39 1.86338 -0.00042 0.00000 0.00109 0.00111 1.86449 A40 2.11688 -0.00014 0.00000 -0.00056 -0.00059 2.11629 A41 2.26953 0.00029 0.00000 -0.00826 -0.00828 2.26125 A42 2.05769 0.00006 0.00000 0.00321 0.00321 2.06090 A43 1.56986 0.00049 0.00000 0.00493 0.00495 1.57481 A44 1.52765 0.00001 0.00000 0.00007 0.00004 1.52770 A45 1.91048 0.00018 0.00000 -0.00116 -0.00114 1.90934 A46 2.18554 -0.00009 0.00000 0.00082 0.00080 2.18635 A47 2.18376 -0.00009 0.00000 -0.00007 -0.00009 2.18367 A48 1.89394 0.00017 0.00000 -0.00050 -0.00051 1.89342 A49 2.18578 -0.00004 0.00000 0.00108 0.00107 2.18685 A50 2.18955 -0.00015 0.00000 -0.00192 -0.00193 2.18763 A51 1.75020 -0.00012 0.00000 0.00122 0.00123 1.75143 A52 2.01756 -0.00004 0.00000 0.00600 0.00589 2.02344 A53 1.89527 0.00003 0.00000 -0.00610 -0.00610 1.88917 A54 2.00776 -0.00006 0.00000 0.00430 0.00433 2.01209 A55 1.91253 0.00002 0.00000 -0.00615 -0.00617 1.90636 A56 1.87579 0.00016 0.00000 -0.00034 -0.00030 1.87549 A57 1.95707 -0.00013 0.00000 -0.01438 -0.01439 1.94268 A58 2.28499 -0.00082 0.00000 -0.01664 -0.01666 2.26833 D1 -1.19792 0.00005 0.00000 -0.00153 -0.00151 -1.19943 D2 3.10159 0.00023 0.00000 -0.00198 -0.00195 3.09963 D3 0.68996 -0.00004 0.00000 -0.00305 -0.00301 0.68694 D4 -1.29372 0.00014 0.00000 -0.00351 -0.00346 -1.29717 D5 1.39796 0.00010 0.00000 -0.00768 -0.00769 1.39027 D6 -1.57278 0.00026 0.00000 0.00070 0.00068 -1.57210 D7 -0.35841 -0.00041 0.00000 -0.00098 -0.00097 -0.35939 D8 2.95403 -0.00025 0.00000 0.00739 0.00739 2.96143 D9 1.78044 0.00011 0.00000 -0.01114 -0.01113 1.76932 D10 -1.19030 0.00027 0.00000 -0.00276 -0.00276 -1.19305 D11 -2.90548 0.00013 0.00000 -0.00736 -0.00734 -2.91282 D12 0.40696 0.00029 0.00000 0.00102 0.00103 0.40799 D13 -1.37076 0.00012 0.00000 0.00869 0.00870 -1.36206 D14 0.79899 -0.00006 0.00000 0.01815 0.01822 0.81721 D15 2.90780 0.00014 0.00000 0.01715 0.01716 2.92497 D16 0.47464 0.00043 0.00000 0.00489 0.00490 0.47954 D17 2.64438 0.00025 0.00000 0.01435 0.01442 2.65880 D18 -1.52998 0.00045 0.00000 0.01335 0.01336 -1.51662 D19 -1.22869 0.00023 0.00000 0.01058 0.01054 -1.21815 D20 0.94106 0.00005 0.00000 0.02003 0.02006 0.96111 D21 3.04987 0.00025 0.00000 0.01903 0.01900 3.06887 D22 3.03125 -0.00013 0.00000 0.00991 0.00991 3.04116 D23 -1.08219 -0.00031 0.00000 0.01936 0.01943 -1.06276 D24 1.02663 -0.00011 0.00000 0.01837 0.01837 1.04500 D25 -3.13764 -0.00003 0.00000 -0.00112 -0.00110 -3.13874 D26 1.20466 -0.00028 0.00000 -0.00243 -0.00240 1.20226 D27 -0.97450 -0.00011 0.00000 -0.00175 -0.00174 -0.97623 D28 1.26921 0.00023 0.00000 0.00223 0.00223 1.27143 D29 -0.67167 -0.00002 0.00000 0.00093 0.00093 -0.67075 D30 -2.85083 0.00015 0.00000 0.00160 0.00159 -2.84924 D31 -0.88336 0.00000 0.00000 -0.00064 -0.00063 -0.88399 D32 -2.82424 -0.00025 0.00000 -0.00195 -0.00194 -2.82617 D33 1.27979 -0.00008 0.00000 -0.00127 -0.00127 1.27852 D34 -1.22202 -0.00015 0.00000 -0.00567 -0.00570 -1.22772 D35 1.83457 -0.00014 0.00000 -0.01081 -0.01085 1.82372 D36 0.24621 0.00019 0.00000 0.00545 0.00544 0.25165 D37 -2.98039 0.00021 0.00000 0.00031 0.00030 -2.98009 D38 3.08062 -0.00024 0.00000 -0.01550 -0.01545 3.06517 D39 -0.14597 -0.00022 0.00000 -0.02064 -0.02060 -0.16657 D40 1.17276 -0.00012 0.00000 0.00507 0.00507 1.17783 D41 -1.00373 0.00005 0.00000 -0.00549 -0.00545 -1.00918 D42 -3.11893 -0.00013 0.00000 -0.00338 -0.00336 -3.12229 D43 -0.43615 -0.00038 0.00000 -0.00603 -0.00603 -0.44218 D44 -2.61264 -0.00021 0.00000 -0.01659 -0.01655 -2.62919 D45 1.55535 -0.00039 0.00000 -0.01448 -0.01446 1.54089 D46 3.00542 0.00008 0.00000 0.01534 0.01534 3.02077 D47 0.82894 0.00024 0.00000 0.00477 0.00482 0.83376 D48 -1.28626 0.00006 0.00000 0.00688 0.00691 -1.27935 D49 -1.79573 0.00016 0.00000 -0.00679 -0.00679 -1.80251 D50 -0.65328 0.00074 0.00000 -0.00010 -0.00010 -0.65337 D51 1.31413 0.00027 0.00000 -0.00877 -0.00877 1.30536 D52 -0.02497 -0.00016 0.00000 -0.00047 -0.00046 -0.02543 D53 1.11748 0.00042 0.00000 0.00623 0.00623 1.12370 D54 3.08488 -0.00005 0.00000 -0.00244 -0.00244 3.08244 D55 2.83237 -0.00040 0.00000 -0.01818 -0.01816 2.81421 D56 -2.30837 0.00017 0.00000 -0.01149 -0.01147 -2.31984 D57 -0.34096 -0.00030 0.00000 -0.02016 -0.02014 -0.36110 D58 -0.01420 0.00014 0.00000 0.00192 0.00189 -0.01231 D59 1.97048 0.00063 0.00000 0.00402 0.00399 1.97447 D60 -1.88643 0.00003 0.00000 0.01005 0.01002 -1.87641 D61 0.14515 0.00019 0.00000 0.00041 0.00039 0.14554 D62 -1.87612 -0.00028 0.00000 -0.00245 -0.00244 -1.87856 D63 0.10857 0.00021 0.00000 -0.00034 -0.00035 0.10822 D64 2.53484 -0.00039 0.00000 0.00568 0.00569 2.54053 D65 -1.71676 -0.00024 0.00000 -0.00395 -0.00395 -1.72071 D66 1.55400 -0.00004 0.00000 0.01583 0.01584 1.56984 D67 -2.74450 0.00045 0.00000 0.01794 0.01793 -2.72657 D68 -0.31823 -0.00015 0.00000 0.02396 0.02397 -0.29426 D69 1.71336 0.00000 0.00000 0.01433 0.01433 1.72769 D70 -0.07271 0.00001 0.00000 0.00124 0.00123 -0.07148 D71 3.06749 0.00009 0.00000 -0.00749 -0.00748 3.06001 D72 3.10134 -0.00010 0.00000 0.00321 0.00321 3.10456 D73 -0.04164 -0.00002 0.00000 -0.00551 -0.00550 -0.04714 D74 0.31806 -0.00030 0.00000 -0.00007 -0.00002 0.31804 D75 -1.80812 -0.00017 0.00000 -0.00097 -0.00094 -1.80906 D76 0.13294 0.00012 0.00000 -0.00127 -0.00128 0.13166 D77 -1.89918 0.00022 0.00000 0.00141 0.00140 -1.89778 D78 2.30479 0.00035 0.00000 0.00759 0.00757 2.31236 D79 -1.12809 -0.00035 0.00000 -0.00192 -0.00190 -1.12999 D80 3.12298 -0.00024 0.00000 0.00077 0.00078 3.12375 D81 1.04376 -0.00012 0.00000 0.00695 0.00695 1.05071 D82 -3.00732 0.00004 0.00000 0.00714 0.00715 -3.00016 D83 1.24375 0.00015 0.00000 0.00982 0.00983 1.25359 D84 -0.83547 0.00027 0.00000 0.01600 0.01601 -0.81946 D85 0.91907 0.00035 0.00000 0.00794 0.00783 0.92691 D86 3.04914 0.00045 0.00000 0.01200 0.01192 3.06105 D87 1.83210 0.00002 0.00000 -0.00305 -0.00307 1.82903 D88 -0.14395 -0.00019 0.00000 0.00070 0.00071 -0.14324 D89 -2.59861 0.00047 0.00000 -0.00331 -0.00331 -2.60192 D90 2.16310 0.00020 0.00000 -0.00592 -0.00591 2.15719 D91 -2.39841 -0.00011 0.00000 -0.00485 -0.00488 -2.40328 D92 1.90873 -0.00032 0.00000 -0.00110 -0.00109 1.90763 D93 -0.54593 0.00034 0.00000 -0.00512 -0.00511 -0.55104 D94 -2.06741 0.00007 0.00000 -0.00772 -0.00772 -2.07513 D95 -0.32595 -0.00010 0.00000 -0.00861 -0.00864 -0.33460 D96 -2.30201 -0.00031 0.00000 -0.00486 -0.00486 -2.30686 D97 1.52652 0.00035 0.00000 -0.00888 -0.00888 1.51764 D98 0.00504 0.00008 0.00000 -0.01148 -0.01148 -0.00644 D99 0.07493 0.00014 0.00000 -0.00324 -0.00327 0.07167 D100 3.04521 -0.00001 0.00000 -0.01127 -0.01127 3.03394 D101 -2.98177 0.00012 0.00000 0.00184 0.00182 -2.97995 D102 -0.01149 -0.00003 0.00000 -0.00619 -0.00619 -0.01768 D103 -1.28971 0.00090 0.00000 -0.01225 -0.01238 -1.30210 D104 -0.79416 -0.00038 0.00000 -0.02350 -0.02345 -0.81761 D105 0.73906 0.00067 0.00000 -0.00279 -0.00286 0.73621 D106 1.23462 -0.00062 0.00000 -0.01404 -0.01392 1.22069 D107 2.87415 0.00077 0.00000 -0.00810 -0.00816 2.86599 D108 -2.91348 -0.00051 0.00000 -0.01935 -0.01923 -2.93271 Item Value Threshold Converged? Maximum Force 0.005754 0.000015 NO RMS Force 0.001164 0.000010 NO Maximum Displacement 0.036501 0.000060 NO RMS Displacement 0.007825 0.000040 NO Predicted change in Energy=-3.950493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999687 -1.110974 0.444581 2 6 0 1.359676 1.178032 0.431987 3 6 0 -0.649962 0.646193 -0.982076 4 6 0 -1.759288 1.212894 -0.233092 5 6 0 -2.446623 0.238879 0.406916 6 6 0 -1.876469 -1.106991 0.034766 7 6 0 -0.623360 -0.755252 -0.773049 8 1 0 -0.145978 1.161562 -1.787520 9 6 0 2.267903 0.576562 -0.433818 10 6 0 2.098818 -0.817726 -0.392585 11 1 0 2.939479 1.104845 -1.104150 12 1 0 2.606045 -1.530843 -1.034388 13 6 0 0.805291 0.108447 1.325814 14 1 0 -0.212663 0.281386 1.685036 15 1 0 1.455323 0.001871 2.211450 16 1 0 -0.315340 -1.435291 -1.558837 17 1 0 1.307823 2.238312 0.653960 18 1 0 0.789010 -2.114193 0.807015 19 1 0 -2.575414 -1.654802 -0.617109 20 1 0 -1.697647 -1.756880 0.901516 21 1 0 -1.971522 2.276896 -0.178562 22 1 0 -3.275365 0.376199 1.093351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317175 0.000000 3 C 2.800773 2.514174 0.000000 4 C 3.670360 3.189275 1.453523 0.000000 5 C 3.701428 3.920529 2.307205 1.353050 0.000000 6 C 2.905209 3.981426 2.368954 2.338235 1.508289 7 C 2.059961 3.020287 1.417198 2.335697 2.388493 8 H 3.385150 2.682066 1.080900 2.240904 3.310568 9 C 2.286424 1.391496 2.969742 4.082091 4.800793 10 C 1.412420 2.282389 3.169597 4.362778 4.734622 11 H 3.327344 2.204734 3.620684 4.780045 5.660681 12 H 2.223516 3.322905 3.917117 5.217882 5.544251 13 C 1.517020 1.500093 2.780879 3.197976 3.381765 14 H 2.224227 2.201443 2.727233 2.634193 2.574097 15 H 2.137254 2.135179 3.878915 4.216169 4.305543 16 H 2.418297 3.687617 2.185681 3.294764 3.348044 17 H 3.369942 1.084507 3.007387 3.353432 4.260824 18 H 1.087286 3.362298 3.590434 4.318003 4.020740 19 H 3.768856 4.960895 3.022440 3.006195 2.156673 20 H 2.810977 4.263964 3.228052 3.179731 2.188297 21 H 4.549072 3.560499 2.247520 1.086332 2.173020 22 H 4.572598 4.750151 3.357534 2.181284 1.084833 6 7 8 9 10 6 C 0.000000 7 C 1.531851 0.000000 8 H 3.385507 2.220635 0.000000 9 C 4.497748 3.201282 2.828702 0.000000 10 C 4.008642 2.749347 3.301898 1.405108 0.000000 11 H 5.420582 4.032793 3.160737 1.086022 2.215698 12 H 4.627707 3.331500 3.922994 2.217247 1.085231 13 C 3.214955 2.681836 3.421522 2.335523 2.341773 14 H 2.723827 2.699161 3.582988 3.275649 3.296588 15 H 4.131389 3.715023 4.461033 2.826304 2.804785 16 H 2.254878 1.083879 2.612398 3.462133 2.751307 17 H 4.659847 3.837610 3.038710 2.205998 3.325703 18 H 2.952221 2.517561 4.282100 3.311639 2.198968 19 H 1.101617 2.154999 3.899221 5.335756 4.753898 20 H 1.097993 2.227446 4.260973 4.790997 4.119448 21 H 3.391936 3.371183 2.676813 4.574824 5.117632 22 H 2.297252 3.434641 4.325422 5.753278 5.702219 11 12 13 14 15 11 H 0.000000 12 H 2.657612 0.000000 13 C 3.384123 3.391244 0.000000 14 H 4.288781 4.315617 1.093242 0.000000 15 H 3.796376 3.769461 1.103744 1.771276 0.000000 16 H 4.153659 2.969624 3.458346 3.671544 4.406331 17 H 2.652923 4.329253 2.289159 2.684130 2.729322 18 H 4.317323 2.651919 2.282443 2.740997 2.625669 19 H 6.186025 5.199711 4.279388 3.825086 5.195397 20 H 5.806471 4.724466 3.150266 2.640759 3.840619 21 H 5.133065 6.015433 3.830928 3.247868 4.757222 22 H 6.632060 6.538735 4.096033 3.120774 4.875416 16 17 18 19 20 16 H 0.000000 17 H 4.585465 0.000000 18 H 2.697731 4.385988 0.000000 19 H 2.458245 5.643711 3.682189 0.000000 20 H 2.840340 5.005566 2.513975 1.757019 0.000000 21 H 4.292835 3.383591 5.279542 4.001906 4.184844 22 H 4.367762 4.966501 4.775269 2.746010 2.660079 21 22 21 H 0.000000 22 H 2.632568 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.004011 -1.109669 0.437629 2 6 0 1.359470 1.180065 0.429409 3 6 0 -0.654115 0.647754 -0.978849 4 6 0 -1.761890 1.210428 -0.224553 5 6 0 -2.445047 0.233491 0.415476 6 6 0 -1.873580 -1.110335 0.037994 7 6 0 -0.624029 -0.754146 -0.773374 8 1 0 -0.153996 1.166092 -1.784796 9 6 0 2.265803 0.582515 -0.441082 10 6 0 2.099595 -0.812201 -0.402691 11 1 0 2.933966 1.113765 -1.112479 12 1 0 2.605943 -1.522738 -1.048039 13 6 0 0.810348 0.107197 1.322549 14 1 0 -0.206664 0.277249 1.685792 15 1 0 1.463719 -0.000278 2.205616 16 1 0 -0.317461 -1.431643 -1.561922 17 1 0 1.306326 2.239692 0.654179 18 1 0 0.796584 -2.114188 0.798330 19 1 0 -2.573753 -1.657914 -0.612755 20 1 0 -1.690419 -1.762000 0.902501 21 1 0 -1.976014 2.273873 -0.166649 22 1 0 -3.271622 0.367493 1.105172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7056438 1.1683918 1.0561372 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 512.4235070984 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.166728618 A.U. after 12 cycles Convg = 0.8622D-08 -V/T = 2.0099 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 -0.000138515 -0.000158053 0.000099274 2 6 -0.000088274 0.000071841 -0.000006503 3 6 0.000083960 0.000205146 0.000031712 4 6 0.000049034 0.000164200 -0.000098938 5 6 -0.000144257 -0.000086521 0.000063783 6 6 -0.000034224 -0.000058067 0.000048956 7 6 0.000054033 -0.000186591 -0.000032719 8 1 -0.000032735 -0.000006500 -0.000039907 9 6 0.000093291 -0.000024186 -0.000073050 10 6 0.000159290 0.000005057 -0.000114315 11 1 0.000000289 -0.000000716 -0.000026805 12 1 -0.000001197 -0.000012815 -0.000018347 13 6 -0.000080752 0.000097077 0.000094234 14 1 0.000043831 -0.000059944 0.000028002 15 1 0.000020736 0.000027600 -0.000017630 16 1 -0.000007219 0.000002708 -0.000021307 17 1 0.000019946 0.000010515 0.000002510 18 1 0.000005476 -0.000017396 0.000027884 19 1 -0.000006254 0.000011419 0.000005115 20 1 -0.000018232 -0.000016345 0.000000387 21 1 0.000012621 0.000020286 0.000016584 22 1 0.000009155 0.000011283 0.000031082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205146 RMS 0.000070606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000206485 RMS 0.000030786 Search for a saddle point. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01955 0.00156 0.00280 0.00435 0.00581 Eigenvalues --- 0.00900 0.00953 0.00970 0.01061 0.01205 Eigenvalues --- 0.01257 0.01412 0.01566 0.01630 0.01706 Eigenvalues --- 0.02279 0.02610 0.03120 0.03210 0.03446 Eigenvalues --- 0.03605 0.03722 0.03977 0.04147 0.04743 Eigenvalues --- 0.05085 0.05268 0.05821 0.06118 0.06438 Eigenvalues --- 0.06788 0.07457 0.09944 0.10394 0.10950 Eigenvalues --- 0.12185 0.14553 0.16547 0.17339 0.20396 Eigenvalues --- 0.21241 0.23837 0.26041 0.27677 0.28920 Eigenvalues --- 0.30229 0.31955 0.32149 0.32796 0.33009 Eigenvalues --- 0.33648 0.36426 0.36773 0.36791 0.37075 Eigenvalues --- 0.37140 0.37316 0.37819 0.42200 0.44086 Eigenvectors required to have negative eigenvalues: R1 R6 R23 R4 D64 1 0.48998 0.45507 0.28030 0.23351 0.16831 D89 D60 D93 D97 D43 1 -0.13826 0.13115 -0.12969 -0.12887 0.11369 RFO step: Lambda0=1.622579790D-07 Lambda=-2.62050178D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184852 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89276 -0.00001 0.00000 0.00877 0.00877 3.90154 R2 2.66909 0.00021 0.00000 -0.00004 -0.00004 2.66904 R3 2.86675 0.00012 0.00000 0.00003 0.00003 2.86678 R4 4.56992 0.00001 0.00000 0.00623 0.00624 4.57616 R5 2.05467 0.00002 0.00000 -0.00002 -0.00002 2.05465 R6 4.75110 -0.00002 0.00000 -0.01089 -0.01089 4.74021 R7 2.62955 0.00014 0.00000 0.00057 0.00058 2.63012 R8 2.83476 0.00008 0.00000 0.00045 0.00045 2.83521 R9 2.04942 0.00001 0.00000 0.00007 0.00007 2.04949 R10 2.74676 0.00002 0.00000 0.00083 0.00083 2.74759 R11 2.67812 0.00019 0.00000 0.00009 0.00008 2.67820 R12 2.04260 0.00001 0.00000 0.00007 0.00007 2.04268 R13 2.55689 0.00018 0.00000 0.00011 0.00011 2.55701 R14 4.97790 0.00003 0.00000 0.00312 0.00312 4.98102 R15 2.05287 0.00002 0.00000 0.00004 0.00004 2.05291 R16 2.85025 0.00007 0.00000 0.00031 0.00031 2.85056 R17 4.86434 0.00003 0.00000 0.00487 0.00487 4.86921 R18 2.05004 0.00001 0.00000 0.00005 0.00005 2.05009 R19 2.89478 0.00008 0.00000 -0.00007 -0.00007 2.89471 R20 2.08175 0.00000 0.00000 0.00003 0.00003 2.08179 R21 2.07491 0.00000 0.00000 0.00003 0.00003 2.07494 R22 2.04823 0.00001 0.00000 -0.00007 -0.00007 2.04817 R23 4.75750 0.00002 0.00000 0.00922 0.00922 4.76672 R24 2.65527 0.00004 0.00000 0.00012 0.00012 2.65539 R25 2.05228 0.00001 0.00000 0.00003 0.00003 2.05231 R26 2.05079 0.00001 0.00000 0.00005 0.00005 2.05084 R27 2.06593 -0.00001 0.00000 -0.00018 -0.00019 2.06574 R28 2.08577 0.00000 0.00000 0.00001 0.00001 2.08578 A1 1.79972 0.00000 0.00000 -0.00197 -0.00197 1.79775 A2 1.67458 -0.00001 0.00000 -0.00209 -0.00209 1.67249 A3 1.85161 -0.00001 0.00000 0.00010 0.00009 1.85170 A4 1.53076 0.00000 0.00000 -0.00182 -0.00182 1.52894 A5 2.14115 0.00000 0.00000 0.00101 0.00101 2.14216 A6 2.11690 -0.00001 0.00000 -0.00295 -0.00295 2.11394 A7 2.12141 0.00001 0.00000 0.00067 0.00067 2.12208 A8 1.61786 0.00001 0.00000 0.00163 0.00163 1.61949 A9 1.65121 0.00001 0.00000 0.00181 0.00182 1.65303 A10 1.45946 0.00001 0.00000 0.00270 0.00270 1.46216 A11 1.85846 -0.00001 0.00000 -0.00086 -0.00087 1.85759 A12 1.87943 0.00001 0.00000 -0.00043 -0.00044 1.87900 A13 2.19094 -0.00001 0.00000 -0.00044 -0.00044 2.19049 A14 2.16212 -0.00001 0.00000 -0.00025 -0.00025 2.16186 A15 1.81085 0.00000 0.00000 0.00069 0.00068 1.81153 A16 1.68225 0.00001 0.00000 0.00205 0.00205 1.68430 A17 1.51632 0.00000 0.00000 0.00208 0.00208 1.51840 A18 1.90061 -0.00001 0.00000 -0.00031 -0.00031 1.90031 A19 2.15787 0.00000 0.00000 -0.00074 -0.00075 2.15713 A20 2.18053 0.00000 0.00000 -0.00051 -0.00052 2.18001 A21 1.92919 -0.00001 0.00000 -0.00001 -0.00001 1.92918 A22 1.35845 0.00001 0.00000 -0.00039 -0.00039 1.35806 A23 2.16137 0.00000 0.00000 -0.00003 -0.00003 2.16134 A24 2.19208 0.00000 0.00000 0.00002 0.00002 2.19210 A25 2.00922 0.00000 0.00000 -0.00092 -0.00092 2.00830 A26 1.91093 0.00001 0.00000 0.00011 0.00011 1.91104 A27 2.20962 -0.00001 0.00000 -0.00008 -0.00008 2.20953 A28 1.37880 0.00001 0.00000 0.00003 0.00003 1.37884 A29 2.16259 0.00000 0.00000 -0.00003 -0.00003 2.16256 A30 1.92486 0.00000 0.00000 -0.00040 -0.00039 1.92447 A31 1.80745 0.00000 0.00000 -0.00006 -0.00006 1.80739 A32 1.92826 0.00000 0.00000 -0.00022 -0.00022 1.92804 A33 1.97680 0.00000 0.00000 0.00017 0.00017 1.97697 A34 1.89774 0.00000 0.00000 -0.00014 -0.00014 1.89760 A35 2.00310 0.00000 0.00000 0.00039 0.00040 2.00349 A36 1.85055 0.00000 0.00000 -0.00016 -0.00016 1.85038 A37 1.84703 -0.00001 0.00000 -0.00151 -0.00151 1.84553 A38 1.86834 0.00000 0.00000 -0.00003 -0.00003 1.86831 A39 1.86449 0.00000 0.00000 0.00043 0.00043 1.86492 A40 2.11629 0.00000 0.00000 0.00044 0.00044 2.11673 A41 2.26125 -0.00001 0.00000 -0.00260 -0.00260 2.25865 A42 2.06090 0.00000 0.00000 0.00090 0.00090 2.06180 A43 1.57481 0.00000 0.00000 0.00032 0.00032 1.57513 A44 1.52770 0.00001 0.00000 0.00014 0.00014 1.52784 A45 1.90934 0.00001 0.00000 -0.00004 -0.00004 1.90930 A46 2.18635 -0.00001 0.00000 -0.00004 -0.00004 2.18630 A47 2.18367 0.00000 0.00000 -0.00002 -0.00002 2.18365 A48 1.89342 -0.00001 0.00000 0.00007 0.00007 1.89349 A49 2.18685 0.00001 0.00000 0.00007 0.00007 2.18692 A50 2.18763 0.00000 0.00000 -0.00007 -0.00008 2.18755 A51 1.75143 0.00000 0.00000 -0.00008 -0.00008 1.75135 A52 2.02344 0.00000 0.00000 -0.00011 -0.00012 2.02332 A53 1.88917 0.00000 0.00000 -0.00012 -0.00012 1.88905 A54 2.01209 0.00001 0.00000 0.00119 0.00119 2.01328 A55 1.90636 -0.00001 0.00000 -0.00102 -0.00103 1.90533 A56 1.87549 0.00000 0.00000 0.00002 0.00003 1.87551 A57 1.94268 -0.00001 0.00000 -0.00227 -0.00228 1.94041 A58 2.26833 0.00001 0.00000 -0.00162 -0.00162 2.26671 D1 -1.19943 0.00001 0.00000 -0.00067 -0.00067 -1.20010 D2 3.09963 0.00001 0.00000 -0.00046 -0.00046 3.09918 D3 0.68694 -0.00001 0.00000 -0.00152 -0.00152 0.68543 D4 -1.29717 -0.00001 0.00000 -0.00131 -0.00130 -1.29848 D5 1.39027 0.00000 0.00000 -0.00235 -0.00235 1.38792 D6 -1.57210 0.00000 0.00000 -0.00272 -0.00272 -1.57482 D7 -0.35939 0.00001 0.00000 0.00053 0.00053 -0.35885 D8 2.96143 0.00001 0.00000 0.00016 0.00016 2.96159 D9 1.76932 0.00000 0.00000 -0.00312 -0.00312 1.76619 D10 -1.19305 0.00000 0.00000 -0.00349 -0.00349 -1.19655 D11 -2.91282 0.00000 0.00000 -0.00238 -0.00238 -2.91520 D12 0.40799 0.00000 0.00000 -0.00275 -0.00275 0.40524 D13 -1.36206 0.00000 0.00000 0.00319 0.00319 -1.35887 D14 0.81721 0.00001 0.00000 0.00455 0.00455 0.82175 D15 2.92497 0.00001 0.00000 0.00441 0.00441 2.92937 D16 0.47954 -0.00001 0.00000 0.00044 0.00044 0.47998 D17 2.65880 0.00000 0.00000 0.00179 0.00180 2.66060 D18 -1.51662 0.00000 0.00000 0.00166 0.00166 -1.51496 D19 -1.21815 0.00000 0.00000 0.00370 0.00370 -1.21445 D20 0.96111 0.00001 0.00000 0.00505 0.00505 0.96617 D21 3.06887 0.00001 0.00000 0.00492 0.00491 3.07379 D22 3.04116 -0.00001 0.00000 0.00346 0.00346 3.04462 D23 -1.06276 0.00001 0.00000 0.00481 0.00481 -1.05794 D24 1.04500 0.00000 0.00000 0.00468 0.00468 1.04968 D25 -3.13874 0.00000 0.00000 -0.00065 -0.00064 -3.13938 D26 1.20226 0.00001 0.00000 -0.00110 -0.00110 1.20116 D27 -0.97623 0.00000 0.00000 -0.00081 -0.00081 -0.97704 D28 1.27143 -0.00001 0.00000 -0.00018 -0.00018 1.27126 D29 -0.67075 -0.00001 0.00000 -0.00063 -0.00063 -0.67138 D30 -2.84924 -0.00001 0.00000 -0.00034 -0.00034 -2.84959 D31 -0.88399 -0.00001 0.00000 -0.00062 -0.00062 -0.88461 D32 -2.82617 0.00000 0.00000 -0.00107 -0.00107 -2.82725 D33 1.27852 0.00000 0.00000 -0.00078 -0.00078 1.27773 D34 -1.22772 -0.00001 0.00000 -0.00176 -0.00176 -1.22948 D35 1.82372 -0.00001 0.00000 -0.00296 -0.00296 1.82076 D36 0.25165 0.00000 0.00000 0.00162 0.00162 0.25327 D37 -2.98009 0.00000 0.00000 0.00042 0.00042 -2.97968 D38 3.06517 -0.00001 0.00000 -0.00195 -0.00194 3.06322 D39 -0.16657 -0.00001 0.00000 -0.00315 -0.00315 -0.16972 D40 1.17783 0.00001 0.00000 0.00162 0.00162 1.17945 D41 -1.00918 0.00001 0.00000 0.00116 0.00116 -1.00802 D42 -3.12229 0.00001 0.00000 0.00109 0.00109 -3.12120 D43 -0.44218 0.00000 0.00000 -0.00118 -0.00118 -0.44336 D44 -2.62919 0.00000 0.00000 -0.00164 -0.00164 -2.63083 D45 1.54089 0.00000 0.00000 -0.00171 -0.00171 1.53917 D46 3.02077 0.00001 0.00000 0.00236 0.00235 3.02312 D47 0.83376 0.00000 0.00000 0.00189 0.00190 0.83565 D48 -1.27935 0.00000 0.00000 0.00182 0.00182 -1.27753 D49 -1.80251 0.00000 0.00000 -0.00196 -0.00196 -1.80447 D50 -0.65337 -0.00001 0.00000 -0.00117 -0.00117 -0.65454 D51 1.30536 -0.00001 0.00000 -0.00253 -0.00253 1.30284 D52 -0.02543 0.00000 0.00000 0.00048 0.00048 -0.02496 D53 1.12370 -0.00001 0.00000 0.00127 0.00127 1.12497 D54 3.08244 0.00000 0.00000 -0.00009 -0.00009 3.08235 D55 2.81421 -0.00001 0.00000 -0.00479 -0.00479 2.80942 D56 -2.31984 -0.00002 0.00000 -0.00400 -0.00400 -2.32383 D57 -0.36110 -0.00001 0.00000 -0.00535 -0.00535 -0.36645 D58 -0.01231 0.00000 0.00000 0.00111 0.00111 -0.01120 D59 1.97447 0.00000 0.00000 0.00058 0.00058 1.97505 D60 -1.87641 0.00000 0.00000 0.00313 0.00313 -1.87327 D61 0.14554 0.00000 0.00000 0.00111 0.00111 0.14665 D62 -1.87856 0.00000 0.00000 -0.00037 -0.00036 -1.87893 D63 0.10822 0.00000 0.00000 -0.00089 -0.00089 0.10733 D64 2.54053 0.00000 0.00000 0.00166 0.00166 2.54219 D65 -1.72071 0.00000 0.00000 -0.00036 -0.00036 -1.72107 D66 1.56984 0.00001 0.00000 0.00503 0.00503 1.57487 D67 -2.72657 0.00001 0.00000 0.00450 0.00450 -2.72207 D68 -0.29426 0.00001 0.00000 0.00705 0.00706 -0.28721 D69 1.72769 0.00001 0.00000 0.00503 0.00503 1.73272 D70 -0.07148 0.00000 0.00000 0.00019 0.00019 -0.07128 D71 3.06001 -0.00001 0.00000 -0.00083 -0.00083 3.05919 D72 3.10456 0.00001 0.00000 0.00078 0.00078 3.10533 D73 -0.04714 0.00000 0.00000 -0.00025 -0.00024 -0.04738 D74 0.31804 0.00001 0.00000 0.00154 0.00154 0.31957 D75 -1.80906 0.00000 0.00000 0.00177 0.00177 -1.80729 D76 0.13166 0.00000 0.00000 -0.00072 -0.00072 0.13094 D77 -1.89778 0.00000 0.00000 -0.00042 -0.00042 -1.89820 D78 2.31236 0.00000 0.00000 -0.00017 -0.00017 2.31219 D79 -1.12999 0.00002 0.00000 -0.00019 -0.00019 -1.13018 D80 3.12375 0.00001 0.00000 0.00011 0.00011 3.12387 D81 1.05071 0.00002 0.00000 0.00036 0.00036 1.05107 D82 -3.00016 0.00001 0.00000 0.00027 0.00027 -2.99989 D83 1.25359 0.00000 0.00000 0.00057 0.00057 1.25415 D84 -0.81946 0.00001 0.00000 0.00082 0.00082 -0.81864 D85 0.92691 0.00000 0.00000 0.00338 0.00338 0.93029 D86 3.06105 0.00000 0.00000 0.00336 0.00335 3.06441 D87 1.82903 -0.00001 0.00000 -0.00058 -0.00058 1.82845 D88 -0.14324 0.00000 0.00000 0.00095 0.00095 -0.14229 D89 -2.60192 0.00000 0.00000 -0.00129 -0.00129 -2.60321 D90 2.15719 -0.00001 0.00000 -0.00161 -0.00161 2.15558 D91 -2.40328 -0.00001 0.00000 -0.00093 -0.00093 -2.40421 D92 1.90763 0.00000 0.00000 0.00061 0.00061 1.90824 D93 -0.55104 0.00000 0.00000 -0.00164 -0.00164 -0.55268 D94 -2.07513 -0.00001 0.00000 -0.00195 -0.00195 -2.07708 D95 -0.33460 -0.00001 0.00000 -0.00098 -0.00099 -0.33558 D96 -2.30686 0.00000 0.00000 0.00055 0.00055 -2.30631 D97 1.51764 0.00000 0.00000 -0.00170 -0.00170 1.51595 D98 -0.00644 -0.00001 0.00000 -0.00201 -0.00201 -0.00845 D99 0.07167 0.00000 0.00000 -0.00141 -0.00141 0.07026 D100 3.03394 0.00000 0.00000 -0.00102 -0.00102 3.03292 D101 -2.97995 0.00000 0.00000 -0.00021 -0.00021 -2.98015 D102 -0.01768 0.00000 0.00000 0.00018 0.00018 -0.01749 D103 -1.30210 -0.00004 0.00000 -0.00507 -0.00507 -1.30717 D104 -0.81761 0.00000 0.00000 -0.00685 -0.00685 -0.82446 D105 0.73621 -0.00003 0.00000 -0.00434 -0.00434 0.73187 D106 1.22069 0.00001 0.00000 -0.00612 -0.00612 1.21457 D107 2.86599 -0.00003 0.00000 -0.00486 -0.00486 2.86113 D108 -2.93271 0.00000 0.00000 -0.00664 -0.00664 -2.93935 Item Value Threshold Converged? Maximum Force 0.000206 0.000015 NO RMS Force 0.000031 0.000010 NO Maximum Displacement 0.006806 0.000060 NO RMS Displacement 0.001849 0.000040 NO Predicted change in Energy=-1.229135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001970 -1.112337 0.447306 2 6 0 1.357002 1.177530 0.429626 3 6 0 -0.648615 0.647160 -0.980455 4 6 0 -1.758590 1.213648 -0.231419 5 6 0 -2.447239 0.239069 0.406441 6 6 0 -1.877537 -1.106816 0.032996 7 6 0 -0.623929 -0.754721 -0.773823 8 1 0 -0.146748 1.162376 -1.787370 9 6 0 2.266854 0.575872 -0.434831 10 6 0 2.099909 -0.818665 -0.391236 11 1 0 2.937206 1.104081 -1.106472 12 1 0 2.607976 -1.532015 -1.032162 13 6 0 0.805815 0.108395 1.326361 14 1 0 -0.211829 0.278934 1.687307 15 1 0 1.458002 0.005473 2.210850 16 1 0 -0.314421 -1.434013 -1.559625 17 1 0 1.304810 2.238012 0.650748 18 1 0 0.791065 -2.115309 0.810253 19 1 0 -2.576495 -1.653239 -0.620059 20 1 0 -1.699883 -1.758113 0.898948 21 1 0 -1.969809 2.277780 -0.175037 22 1 0 -3.276091 0.376022 1.092860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317294 0.000000 3 C 2.803348 2.508410 0.000000 4 C 3.673086 3.185153 1.453964 0.000000 5 C 3.704728 3.918354 2.307611 1.353110 0.000000 6 C 2.909165 3.979673 2.369338 2.338507 1.508452 7 C 2.064604 3.017610 1.417243 2.335837 2.388535 8 H 3.389343 2.678911 1.080939 2.240903 3.310220 9 C 2.286514 1.391800 2.966942 4.080727 4.800400 10 C 1.412396 2.282657 3.170206 4.363926 4.736205 11 H 3.327442 2.205002 3.617011 4.777889 5.659452 12 H 2.223558 3.323160 3.918783 5.219843 5.546306 13 C 1.517037 1.500331 2.779754 3.197567 3.383147 14 H 2.224083 2.202378 2.728246 2.635843 2.576677 15 H 2.137183 2.134638 3.877373 4.215546 4.308290 16 H 2.421597 3.683875 2.185956 3.295431 3.348661 17 H 3.370154 1.084546 3.001250 3.348426 4.258325 18 H 1.087274 3.362730 3.593126 4.320623 4.024025 19 H 3.773228 4.958577 3.022985 3.006501 2.156673 20 H 2.814430 4.264131 3.228415 3.180022 2.188570 21 H 4.551007 3.555818 2.247927 1.086356 2.173108 22 H 4.575342 4.748458 3.357944 2.181316 1.084861 6 7 8 9 10 6 C 0.000000 7 C 1.531816 0.000000 8 H 3.385054 2.220415 0.000000 9 C 4.497363 3.200315 2.828219 0.000000 10 C 4.010371 2.751318 3.304721 1.405171 0.000000 11 H 5.419244 4.030817 3.158765 1.086038 2.215758 12 H 4.629814 3.334087 3.926651 2.217286 1.085259 13 C 3.217127 2.683265 3.422510 2.335587 2.341849 14 H 2.726101 2.701005 3.585817 3.276509 3.296846 15 H 4.135946 3.717607 4.460875 2.824752 2.803943 16 H 2.255400 1.083844 2.611746 3.459448 2.751867 17 H 4.657985 3.834826 3.034539 2.206064 3.325836 18 H 2.956793 2.522441 4.286066 3.312196 2.199530 19 H 1.101635 2.154876 3.897944 5.334910 4.755798 20 H 1.098008 2.227698 4.261196 4.791811 4.121354 21 H 3.392238 3.371350 2.677179 4.573105 5.118331 22 H 2.297406 3.434683 4.325143 5.753088 5.703612 11 12 13 14 15 11 H 0.000000 12 H 2.657615 0.000000 13 C 3.384213 3.391366 0.000000 14 H 4.289813 4.315826 1.093144 0.000000 15 H 3.794682 3.768745 1.103749 1.771218 0.000000 16 H 4.149741 2.971233 3.458738 3.672503 4.407957 17 H 2.652986 4.329380 2.289262 2.685635 2.727933 18 H 4.317897 2.652526 2.282859 2.739967 2.627583 19 H 6.183875 5.202236 4.281579 3.827384 5.200243 20 H 5.806588 4.726305 3.153578 2.642986 3.847539 21 H 5.130686 6.017085 3.829427 3.248724 4.754548 22 H 6.631154 6.540533 4.097328 3.122898 4.878406 16 17 18 19 20 16 H 0.000000 17 H 4.581640 0.000000 18 H 2.702330 4.386431 0.000000 19 H 2.459232 5.641038 3.687785 0.000000 20 H 2.840622 5.005877 2.517992 1.756937 0.000000 21 H 4.293576 3.377371 5.281331 4.002377 4.185061 22 H 4.368454 4.964587 4.777903 2.746165 2.660181 21 22 21 H 0.000000 22 H 2.632607 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.007102 -1.110653 0.439218 2 6 0 1.356015 1.180194 0.427850 3 6 0 -0.653280 0.649167 -0.976736 4 6 0 -1.762032 1.210227 -0.221825 5 6 0 -2.445791 0.231720 0.415280 6 6 0 -1.873889 -1.111406 0.035321 7 6 0 -0.624143 -0.753319 -0.774844 8 1 0 -0.155699 1.168379 -1.783743 9 6 0 2.264321 0.583815 -0.441875 10 6 0 2.101220 -0.811297 -0.402301 11 1 0 2.930842 1.116020 -1.114174 12 1 0 2.608849 -1.521172 -1.047419 13 6 0 0.810902 0.106640 1.323018 14 1 0 -0.205877 0.273283 1.688197 15 1 0 1.466554 0.002526 2.204802 16 1 0 -0.315685 -1.429185 -1.564006 17 1 0 1.301821 2.239797 0.652674 18 1 0 0.800162 -2.115376 0.799596 19 1 0 -2.573758 -1.657520 -0.617015 20 1 0 -1.691384 -1.765089 0.898463 21 1 0 -1.975857 2.273602 -0.161153 22 1 0 -3.272515 0.364201 1.105136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7050351 1.1683429 1.0559393 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 512.3734356654 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -388.166728995 A.U. after 9 cycles Convg = 0.6781D-08 -V/T = 2.0099 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 -0.000000400 0.000030875 -0.000031026 2 6 0.000033900 -0.000029583 0.000003882 3 6 -0.000035122 -0.000019730 -0.000017465 4 6 0.000005626 -0.000013576 0.000012000 5 6 0.000026180 0.000002998 0.000010075 6 6 -0.000004030 0.000018879 -0.000004816 7 6 0.000006917 0.000009536 0.000032018 8 1 0.000010048 0.000001845 0.000008891 9 6 -0.000019053 -0.000007580 0.000003030 10 6 -0.000023086 0.000004888 0.000001239 11 1 -0.000000786 -0.000009027 -0.000007452 12 1 -0.000006197 -0.000005696 -0.000003157 13 6 0.000017490 -0.000013306 -0.000010917 14 1 -0.000002181 0.000020899 -0.000013750 15 1 -0.000000540 -0.000004202 0.000001080 16 1 -0.000015889 -0.000004307 0.000003356 17 1 0.000001827 -0.000002402 -0.000011967 18 1 0.000004761 0.000000978 0.000001579 19 1 -0.000005617 0.000002212 0.000011323 20 1 0.000002753 0.000010145 0.000009434 21 1 0.000002295 0.000000989 -0.000001003 22 1 0.000001106 0.000005164 0.000003647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035122 RMS 0.000013548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024736 RMS 0.000004448 Search for a saddle point. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01957 0.00206 0.00288 0.00437 0.00585 Eigenvalues --- 0.00901 0.00954 0.00970 0.01061 0.01204 Eigenvalues --- 0.01257 0.01412 0.01566 0.01630 0.01707 Eigenvalues --- 0.02279 0.02610 0.03120 0.03210 0.03446 Eigenvalues --- 0.03605 0.03722 0.03977 0.04147 0.04742 Eigenvalues --- 0.05085 0.05268 0.05820 0.06118 0.06438 Eigenvalues --- 0.06788 0.07457 0.09944 0.10394 0.10950 Eigenvalues --- 0.12185 0.14553 0.16547 0.17339 0.20396 Eigenvalues --- 0.21242 0.23837 0.26041 0.27679 0.28921 Eigenvalues --- 0.30229 0.31955 0.32149 0.32796 0.33009 Eigenvalues --- 0.33649 0.36426 0.36773 0.36792 0.37074 Eigenvalues --- 0.37140 0.37316 0.37819 0.42226 0.44092 Eigenvectors required to have negative eigenvalues: R1 R6 R23 R4 D64 1 0.49018 0.45452 0.28087 0.23384 0.16833 D89 D60 D93 D97 D43 1 -0.13832 0.13129 -0.12972 -0.12890 0.11358 RFO step: Lambda0=5.644508125D-11 Lambda=-2.49548369D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050821 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90154 -0.00001 0.00000 -0.00220 -0.00220 3.89933 R2 2.66904 -0.00002 0.00000 0.00008 0.00008 2.66912 R3 2.86678 -0.00002 0.00000 0.00007 0.00007 2.86686 R4 4.57616 0.00000 0.00000 -0.00142 -0.00142 4.57473 R5 2.05465 0.00000 0.00000 0.00002 0.00002 2.05467 R6 4.74021 0.00001 0.00000 0.00371 0.00371 4.74392 R7 2.63012 -0.00002 0.00000 -0.00017 -0.00017 2.62995 R8 2.83521 -0.00002 0.00000 -0.00013 -0.00013 2.83509 R9 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R10 2.74759 -0.00001 0.00000 -0.00026 -0.00026 2.74733 R11 2.67820 -0.00002 0.00000 0.00006 0.00006 2.67826 R12 2.04268 0.00000 0.00000 -0.00001 -0.00001 2.04267 R13 2.55701 -0.00001 0.00000 0.00007 0.00007 2.55708 R14 4.98102 -0.00001 0.00000 -0.00104 -0.00104 4.97998 R15 2.05291 0.00000 0.00000 -0.00001 -0.00001 2.05291 R16 2.85056 -0.00002 0.00000 -0.00009 -0.00009 2.85047 R17 4.86921 -0.00001 0.00000 -0.00131 -0.00131 4.86791 R18 2.05009 0.00000 0.00000 -0.00001 -0.00001 2.05008 R19 2.89471 -0.00001 0.00000 0.00006 0.00006 2.89477 R20 2.08179 0.00000 0.00000 -0.00001 -0.00001 2.08178 R21 2.07494 0.00000 0.00000 -0.00001 -0.00001 2.07492 R22 2.04817 0.00000 0.00000 0.00003 0.00003 2.04819 R23 4.76672 0.00000 0.00000 -0.00219 -0.00219 4.76453 R24 2.65539 -0.00002 0.00000 -0.00001 -0.00001 2.65538 R25 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R26 2.05084 0.00000 0.00000 -0.00001 -0.00001 2.05083 R27 2.06574 0.00000 0.00000 0.00003 0.00003 2.06578 R28 2.08578 0.00000 0.00000 0.00000 0.00000 2.08578 A1 1.79775 0.00000 0.00000 0.00049 0.00049 1.79825 A2 1.67249 0.00000 0.00000 0.00060 0.00060 1.67309 A3 1.85170 0.00000 0.00000 -0.00002 -0.00002 1.85168 A4 1.52894 0.00000 0.00000 0.00044 0.00044 1.52938 A5 2.14216 0.00000 0.00000 -0.00030 -0.00030 2.14186 A6 2.11394 0.00000 0.00000 0.00079 0.00079 2.11474 A7 2.12208 0.00000 0.00000 -0.00022 -0.00022 2.12186 A8 1.61949 0.00000 0.00000 -0.00031 -0.00031 1.61918 A9 1.65303 0.00000 0.00000 -0.00057 -0.00057 1.65246 A10 1.46216 0.00000 0.00000 -0.00087 -0.00087 1.46129 A11 1.85759 0.00000 0.00000 0.00022 0.00022 1.85781 A12 1.87900 0.00000 0.00000 0.00018 0.00018 1.87918 A13 2.19049 0.00000 0.00000 0.00012 0.00012 2.19061 A14 2.16186 0.00000 0.00000 0.00009 0.00009 2.16195 A15 1.81153 0.00000 0.00000 -0.00019 -0.00019 1.81134 A16 1.68430 0.00000 0.00000 -0.00063 -0.00063 1.68367 A17 1.51840 0.00000 0.00000 -0.00074 -0.00074 1.51767 A18 1.90031 0.00000 0.00000 0.00011 0.00011 1.90041 A19 2.15713 0.00000 0.00000 0.00024 0.00024 2.15737 A20 2.18001 0.00000 0.00000 0.00016 0.00016 2.18017 A21 1.92918 0.00000 0.00000 -0.00001 -0.00001 1.92917 A22 1.35806 0.00000 0.00000 0.00014 0.00014 1.35819 A23 2.16134 0.00000 0.00000 0.00002 0.00002 2.16136 A24 2.19210 0.00000 0.00000 -0.00001 -0.00001 2.19209 A25 2.00830 0.00000 0.00000 0.00011 0.00011 2.00841 A26 1.91104 0.00000 0.00000 -0.00004 -0.00004 1.91100 A27 2.20953 0.00000 0.00000 0.00004 0.00004 2.20957 A28 1.37884 0.00000 0.00000 0.00012 0.00012 1.37896 A29 2.16256 0.00000 0.00000 0.00001 0.00001 2.16257 A30 1.92447 0.00000 0.00000 0.00006 0.00006 1.92453 A31 1.80739 0.00000 0.00000 0.00003 0.00003 1.80742 A32 1.92804 0.00000 0.00000 0.00003 0.00003 1.92807 A33 1.97697 0.00000 0.00000 -0.00001 -0.00001 1.97695 A34 1.89760 0.00000 0.00000 -0.00002 -0.00002 1.89758 A35 2.00349 0.00000 0.00000 -0.00007 -0.00007 2.00342 A36 1.85038 0.00000 0.00000 0.00004 0.00004 1.85043 A37 1.84553 0.00000 0.00000 0.00043 0.00043 1.84596 A38 1.86831 0.00000 0.00000 0.00004 0.00004 1.86835 A39 1.86492 0.00000 0.00000 -0.00016 -0.00016 1.86476 A40 2.11673 0.00000 0.00000 -0.00015 -0.00015 2.11659 A41 2.25865 0.00000 0.00000 0.00068 0.00068 2.25933 A42 2.06180 0.00000 0.00000 -0.00026 -0.00026 2.06154 A43 1.57513 0.00000 0.00000 -0.00005 -0.00005 1.57507 A44 1.52784 0.00000 0.00000 0.00007 0.00007 1.52791 A45 1.90930 0.00000 0.00000 0.00002 0.00002 1.90933 A46 2.18630 0.00000 0.00000 0.00000 0.00000 2.18631 A47 2.18365 0.00000 0.00000 0.00001 0.00001 2.18365 A48 1.89349 0.00000 0.00000 -0.00001 -0.00001 1.89348 A49 2.18692 0.00000 0.00000 -0.00002 -0.00002 2.18690 A50 2.18755 0.00000 0.00000 0.00002 0.00002 2.18757 A51 1.75135 0.00000 0.00000 0.00004 0.00004 1.75139 A52 2.02332 0.00000 0.00000 -0.00002 -0.00002 2.02330 A53 1.88905 0.00000 0.00000 0.00006 0.00006 1.88911 A54 2.01328 0.00000 0.00000 -0.00030 -0.00030 2.01298 A55 1.90533 0.00000 0.00000 0.00027 0.00027 1.90561 A56 1.87551 0.00000 0.00000 -0.00001 -0.00001 1.87550 A57 1.94041 0.00000 0.00000 0.00082 0.00082 1.94122 A58 2.26671 0.00000 0.00000 0.00060 0.00060 2.26730 D1 -1.20010 0.00000 0.00000 0.00007 0.00007 -1.20003 D2 3.09918 0.00000 0.00000 0.00003 0.00003 3.09921 D3 0.68543 0.00000 0.00000 0.00031 0.00031 0.68574 D4 -1.29848 0.00000 0.00000 0.00027 0.00027 -1.29820 D5 1.38792 0.00000 0.00000 0.00075 0.00075 1.38868 D6 -1.57482 0.00000 0.00000 0.00083 0.00083 -1.57399 D7 -0.35885 0.00000 0.00000 -0.00005 -0.00005 -0.35891 D8 2.96159 0.00000 0.00000 0.00002 0.00002 2.96161 D9 1.76619 0.00000 0.00000 0.00091 0.00091 1.76710 D10 -1.19655 0.00000 0.00000 0.00098 0.00098 -1.19556 D11 -2.91520 0.00000 0.00000 0.00083 0.00083 -2.91438 D12 0.40524 0.00000 0.00000 0.00090 0.00090 0.40614 D13 -1.35887 0.00000 0.00000 -0.00101 -0.00101 -1.35988 D14 0.82175 0.00000 0.00000 -0.00136 -0.00136 0.82039 D15 2.92937 0.00000 0.00000 -0.00135 -0.00135 2.92802 D16 0.47998 0.00000 0.00000 -0.00030 -0.00030 0.47968 D17 2.66060 0.00000 0.00000 -0.00065 -0.00065 2.65995 D18 -1.51496 0.00000 0.00000 -0.00064 -0.00064 -1.51560 D19 -1.21445 0.00000 0.00000 -0.00111 -0.00111 -1.21556 D20 0.96617 0.00000 0.00000 -0.00146 -0.00146 0.96470 D21 3.07379 0.00000 0.00000 -0.00145 -0.00145 3.07234 D22 3.04462 0.00000 0.00000 -0.00120 -0.00120 3.04342 D23 -1.05794 0.00000 0.00000 -0.00155 -0.00155 -1.05950 D24 1.04968 0.00000 0.00000 -0.00154 -0.00154 1.04814 D25 -3.13938 0.00000 0.00000 0.00011 0.00011 -3.13927 D26 1.20116 0.00000 0.00000 0.00023 0.00023 1.20140 D27 -0.97704 0.00000 0.00000 0.00015 0.00015 -0.97689 D28 1.27126 0.00000 0.00000 -0.00008 -0.00008 1.27118 D29 -0.67138 0.00000 0.00000 0.00005 0.00005 -0.67133 D30 -2.84959 0.00000 0.00000 -0.00003 -0.00003 -2.84962 D31 -0.88461 0.00000 0.00000 0.00007 0.00007 -0.88454 D32 -2.82725 0.00000 0.00000 0.00019 0.00019 -2.82706 D33 1.27773 0.00000 0.00000 0.00011 0.00011 1.27784 D34 -1.22948 0.00000 0.00000 0.00050 0.00050 -1.22898 D35 1.82076 0.00000 0.00000 0.00087 0.00087 1.82163 D36 0.25327 0.00000 0.00000 -0.00059 -0.00059 0.25268 D37 -2.97968 0.00000 0.00000 -0.00022 -0.00022 -2.97989 D38 3.06322 0.00000 0.00000 0.00063 0.00063 3.06385 D39 -0.16972 0.00000 0.00000 0.00100 0.00100 -0.16872 D40 1.17945 0.00000 0.00000 -0.00038 -0.00038 1.17907 D41 -1.00802 0.00000 0.00000 -0.00022 -0.00022 -1.00824 D42 -3.12120 0.00000 0.00000 -0.00020 -0.00020 -3.12140 D43 -0.44336 0.00000 0.00000 0.00051 0.00051 -0.44285 D44 -2.63083 0.00000 0.00000 0.00067 0.00067 -2.63016 D45 1.53917 0.00000 0.00000 0.00069 0.00069 1.53986 D46 3.02312 0.00000 0.00000 -0.00069 -0.00069 3.02243 D47 0.83565 0.00000 0.00000 -0.00053 -0.00053 0.83513 D48 -1.27753 0.00000 0.00000 -0.00051 -0.00051 -1.27804 D49 -1.80447 0.00000 0.00000 0.00053 0.00053 -1.80395 D50 -0.65454 0.00000 0.00000 0.00041 0.00041 -0.65413 D51 1.30284 0.00000 0.00000 0.00063 0.00063 1.30347 D52 -0.02496 0.00000 0.00000 -0.00021 -0.00021 -0.02517 D53 1.12497 0.00000 0.00000 -0.00033 -0.00033 1.12464 D54 3.08235 0.00000 0.00000 -0.00010 -0.00010 3.08225 D55 2.80942 0.00000 0.00000 0.00149 0.00149 2.81091 D56 -2.32383 0.00000 0.00000 0.00137 0.00137 -2.32246 D57 -0.36645 0.00000 0.00000 0.00160 0.00160 -0.36486 D58 -0.01120 0.00000 0.00000 -0.00021 -0.00021 -0.01141 D59 1.97505 0.00000 0.00000 -0.00003 -0.00003 1.97502 D60 -1.87327 0.00000 0.00000 -0.00084 -0.00084 -1.87411 D61 0.14665 0.00000 0.00000 -0.00017 -0.00017 0.14648 D62 -1.87893 0.00000 0.00000 0.00021 0.00021 -1.87871 D63 0.10733 0.00000 0.00000 0.00039 0.00039 0.10772 D64 2.54219 0.00000 0.00000 -0.00042 -0.00042 2.54177 D65 -1.72107 0.00000 0.00000 0.00025 0.00025 -1.72082 D66 1.57487 0.00000 0.00000 -0.00153 -0.00153 1.57333 D67 -2.72207 0.00000 0.00000 -0.00135 -0.00135 -2.72342 D68 -0.28721 -0.00001 0.00000 -0.00216 -0.00216 -0.28937 D69 1.73272 0.00000 0.00000 -0.00149 -0.00149 1.73122 D70 -0.07128 0.00000 0.00000 -0.00008 -0.00008 -0.07136 D71 3.05919 0.00000 0.00000 0.00018 0.00018 3.05937 D72 3.10533 0.00000 0.00000 -0.00019 -0.00019 3.10514 D73 -0.04738 0.00000 0.00000 0.00007 0.00007 -0.04731 D74 0.31957 0.00000 0.00000 -0.00045 -0.00045 0.31913 D75 -1.80729 0.00000 0.00000 -0.00053 -0.00053 -1.80783 D76 0.13094 0.00000 0.00000 0.00031 0.00031 0.13125 D77 -1.89820 0.00000 0.00000 0.00031 0.00031 -1.89790 D78 2.31219 0.00000 0.00000 0.00024 0.00024 2.31243 D79 -1.13018 0.00000 0.00000 0.00022 0.00022 -1.12996 D80 3.12387 0.00000 0.00000 0.00021 0.00021 3.12408 D81 1.05107 0.00000 0.00000 0.00014 0.00014 1.05122 D82 -2.99989 0.00000 0.00000 0.00006 0.00006 -2.99983 D83 1.25415 0.00000 0.00000 0.00005 0.00005 1.25420 D84 -0.81864 0.00000 0.00000 -0.00001 -0.00001 -0.81866 D85 0.93029 0.00000 0.00000 -0.00117 -0.00117 0.92911 D86 3.06441 0.00000 0.00000 -0.00113 -0.00113 3.06328 D87 1.82845 0.00000 0.00000 0.00002 0.00002 1.82847 D88 -0.14229 0.00000 0.00000 -0.00042 -0.00042 -0.14270 D89 -2.60321 0.00000 0.00000 0.00031 0.00031 -2.60290 D90 2.15558 0.00000 0.00000 0.00025 0.00025 2.15583 D91 -2.40421 0.00000 0.00000 0.00006 0.00006 -2.40415 D92 1.90824 0.00000 0.00000 -0.00038 -0.00038 1.90786 D93 -0.55268 0.00000 0.00000 0.00035 0.00035 -0.55234 D94 -2.07708 0.00000 0.00000 0.00029 0.00029 -2.07679 D95 -0.33558 0.00000 0.00000 0.00006 0.00006 -0.33552 D96 -2.30631 0.00000 0.00000 -0.00038 -0.00038 -2.30670 D97 1.51595 0.00000 0.00000 0.00034 0.00034 1.51629 D98 -0.00845 0.00000 0.00000 0.00029 0.00029 -0.00816 D99 0.07026 0.00000 0.00000 0.00043 0.00043 0.07069 D100 3.03292 0.00000 0.00000 0.00035 0.00035 3.03327 D101 -2.98015 0.00000 0.00000 0.00005 0.00005 -2.98010 D102 -0.01749 0.00000 0.00000 -0.00002 -0.00002 -0.01752 D103 -1.30717 0.00001 0.00000 0.00148 0.00148 -1.30569 D104 -0.82446 0.00000 0.00000 0.00210 0.00210 -0.82236 D105 0.73187 0.00000 0.00000 0.00128 0.00128 0.73315 D106 1.21457 0.00000 0.00000 0.00191 0.00191 1.21648 D107 2.86113 0.00000 0.00000 0.00143 0.00143 2.86256 D108 -2.93935 0.00000 0.00000 0.00205 0.00205 -2.93730 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.002121 0.000060 NO RMS Displacement 0.000508 0.000040 NO Predicted change in Energy=-1.247459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001371 -1.111927 0.446640 2 6 0 1.357983 1.177721 0.430328 3 6 0 -0.649127 0.646896 -0.980950 4 6 0 -1.758869 1.213414 -0.231857 5 6 0 -2.447140 0.238919 0.406616 6 6 0 -1.877340 -1.106935 0.033400 7 6 0 -0.623818 -0.754905 -0.773636 8 1 0 -0.146591 1.162214 -1.787374 9 6 0 2.267252 0.576040 -0.434581 10 6 0 2.099632 -0.818433 -0.391613 11 1 0 2.937936 1.104223 -1.105909 12 1 0 2.607405 -1.531759 -1.032789 13 6 0 0.805725 0.108542 1.326239 14 1 0 -0.212031 0.279799 1.686583 15 1 0 1.457207 0.004613 2.211127 16 1 0 -0.314710 -1.434373 -1.559462 17 1 0 1.305933 2.238168 0.651612 18 1 0 0.790600 -2.114939 0.809583 19 1 0 -2.576282 -1.653596 -0.619467 20 1 0 -1.699465 -1.757994 0.899479 21 1 0 -1.970349 2.277512 -0.175891 22 1 0 -3.275900 0.375926 1.093127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317310 0.000000 3 C 2.802786 2.510372 0.000000 4 C 3.672396 3.186617 1.453826 0.000000 5 C 3.703864 3.919295 2.307517 1.353146 0.000000 6 C 2.908224 3.980517 2.369248 2.338464 1.508404 7 C 2.063438 3.018626 1.417274 2.335839 2.388552 8 H 3.388267 2.679960 1.080932 2.240914 3.310376 9 C 2.286534 1.391711 2.967963 4.081298 4.800704 10 C 1.412439 2.282599 3.170202 4.363709 4.735852 11 H 3.327463 2.204921 3.618257 4.778689 5.659994 12 H 2.223582 3.323109 3.918447 5.219370 5.545774 13 C 1.517075 1.500264 2.780205 3.197741 3.382873 14 H 2.224119 2.202132 2.727920 2.635291 2.575985 15 H 2.137256 2.134778 3.877954 4.215746 4.307561 16 H 2.420844 3.685133 2.185908 3.295285 3.348526 17 H 3.370149 1.084538 3.003275 3.350171 4.259410 18 H 1.087284 3.362643 3.592570 4.319991 4.023182 19 H 3.772213 4.959523 3.022724 3.006351 2.156649 20 H 2.813713 4.264565 3.228424 3.180050 2.188514 21 H 4.550489 3.557363 2.247811 1.086352 2.173133 22 H 4.574570 4.749215 3.357850 2.181364 1.084855 6 7 8 9 10 6 C 0.000000 7 C 1.531845 0.000000 8 H 3.385225 2.220530 0.000000 9 C 4.497672 3.200727 2.828478 0.000000 10 C 4.010010 2.750847 3.304032 1.405168 0.000000 11 H 5.419791 4.031483 3.159441 1.086036 2.215757 12 H 4.629274 3.333387 3.925734 2.217290 1.085254 13 C 3.216777 2.683022 3.422239 2.335617 2.341900 14 H 2.725674 2.700529 3.584874 3.276269 3.296786 15 H 4.134880 3.717034 4.460967 2.825327 2.804348 16 H 2.255269 1.083858 2.611986 3.460296 2.751782 17 H 4.658876 3.835851 3.035813 2.206042 3.325821 18 H 2.955747 2.521281 4.285119 3.312071 2.199401 19 H 1.101632 2.154885 3.898229 5.335286 4.755375 20 H 1.098003 2.227671 4.261246 4.791897 4.121024 21 H 3.392187 3.371349 2.677099 4.573750 5.118218 22 H 2.297360 3.434693 4.325287 5.753301 5.703270 11 12 13 14 15 11 H 0.000000 12 H 2.657630 0.000000 13 C 3.384236 3.391409 0.000000 14 H 4.289520 4.315779 1.093162 0.000000 15 H 3.795317 3.769136 1.103747 1.771222 0.000000 16 H 4.150891 2.970796 3.458791 3.672294 4.407688 17 H 2.652951 4.329364 2.289244 2.685253 2.728322 18 H 4.317773 2.652398 2.282768 2.740286 2.627012 19 H 6.184561 5.201567 4.281223 3.826953 5.199130 20 H 5.806838 4.725884 3.153103 2.642839 3.846009 21 H 5.131550 6.016698 3.829805 3.248284 4.755214 22 H 6.631586 6.540035 4.097010 3.122295 4.877509 16 17 18 19 20 16 H 0.000000 17 H 4.582891 0.000000 18 H 2.701344 4.386350 0.000000 19 H 2.458934 5.642079 3.686587 0.000000 20 H 2.840540 5.006313 2.517125 1.756959 0.000000 21 H 4.293425 3.379398 5.280874 4.002190 4.185106 22 H 4.368301 4.965488 4.777157 2.746161 2.660124 21 22 21 H 0.000000 22 H 2.632660 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.006234 -1.110349 0.438951 2 6 0 1.357275 1.180192 0.428187 3 6 0 -0.653640 0.648721 -0.977419 4 6 0 -1.762027 1.210323 -0.222640 5 6 0 -2.445639 0.232271 0.415401 6 6 0 -1.873956 -1.111084 0.036116 7 6 0 -0.624210 -0.753625 -0.774383 8 1 0 -0.155265 1.167649 -1.784109 9 6 0 2.264856 0.583287 -0.441789 10 6 0 2.100748 -0.811708 -0.402379 11 1 0 2.931837 1.115085 -1.113952 12 1 0 2.607915 -1.521894 -1.047510 13 6 0 0.810833 0.107020 1.322889 14 1 0 -0.206022 0.274744 1.687412 15 1 0 1.465758 0.002032 2.205107 16 1 0 -0.316311 -1.430003 -1.563344 17 1 0 1.303474 2.239847 0.652822 18 1 0 0.799191 -2.114944 0.799657 19 1 0 -2.573936 -1.657487 -0.615854 20 1 0 -1.691385 -1.764287 0.899600 21 1 0 -1.975863 2.273736 -0.162735 22 1 0 -3.272239 0.365231 1.105303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7050781 1.1682488 1.0559104 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 512.3730340174 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -388.166729283 A.U. after 8 cycles Convg = 0.3943D-08 -V/T = 2.0099 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 0.000000156 -0.000000160 -0.000001820 2 6 0.000003786 -0.000001975 -0.000006161 3 6 -0.000002234 -0.000002489 0.000000960 4 6 0.000000477 0.000000254 0.000004663 5 6 0.000003278 0.000008059 0.000005000 6 6 -0.000001971 0.000003681 0.000007180 7 6 -0.000003888 0.000002102 0.000002530 8 1 -0.000002865 -0.000002874 -0.000001382 9 6 -0.000000611 -0.000005378 -0.000007656 10 6 -0.000004266 -0.000005320 -0.000004108 11 1 -0.000001024 -0.000007843 -0.000010602 12 1 -0.000006059 -0.000007082 -0.000005313 13 6 0.000004861 -0.000000668 -0.000003773 14 1 0.000005312 0.000003246 0.000000297 15 1 0.000006547 0.000000392 -0.000004481 16 1 -0.000007728 -0.000002047 0.000002990 17 1 0.000006155 -0.000001769 -0.000007849 18 1 -0.000001645 -0.000000478 0.000000965 19 1 -0.000005131 0.000003955 0.000010175 20 1 -0.000000903 0.000004712 0.000007701 21 1 0.000003874 0.000003429 0.000001930 22 1 0.000003878 0.000008254 0.000008754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010602 RMS 0.000004746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003056 RMS 0.000000328 Search for a saddle point. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01956 0.00208 0.00287 0.00436 0.00583 Eigenvalues --- 0.00901 0.00952 0.00970 0.01061 0.01203 Eigenvalues --- 0.01257 0.01411 0.01566 0.01630 0.01706 Eigenvalues --- 0.02279 0.02610 0.03120 0.03209 0.03446 Eigenvalues --- 0.03605 0.03722 0.03977 0.04147 0.04743 Eigenvalues --- 0.05085 0.05268 0.05820 0.06118 0.06438 Eigenvalues --- 0.06788 0.07457 0.09944 0.10394 0.10950 Eigenvalues --- 0.12186 0.14553 0.16548 0.17342 0.20397 Eigenvalues --- 0.21245 0.23837 0.26045 0.27682 0.28922 Eigenvalues --- 0.30230 0.31956 0.32149 0.32796 0.33012 Eigenvalues --- 0.33649 0.36426 0.36774 0.36791 0.37075 Eigenvalues --- 0.37140 0.37316 0.37820 0.42266 0.44106 Eigenvectors required to have negative eigenvalues: R1 R6 R23 R4 D64 1 0.48983 0.45506 0.28047 0.23357 0.16827 D89 D60 D93 D97 D43 1 -0.13826 0.13115 -0.12967 -0.12882 0.11370 RFO step: Lambda0=8.307337457D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000556 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 3.89933 0.00000 0.00000 0.00000 0.00000 3.89933 R2 2.66912 0.00000 0.00000 0.00000 0.00000 2.66912 R3 2.86686 0.00000 0.00000 0.00000 0.00000 2.86685 R4 4.57473 0.00000 0.00000 0.00000 0.00000 4.57473 R5 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 R6 4.74392 0.00000 0.00000 -0.00003 -0.00003 4.74389 R7 2.62995 0.00000 0.00000 0.00000 0.00000 2.62995 R8 2.83509 0.00000 0.00000 0.00000 0.00000 2.83509 R9 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R10 2.74733 0.00000 0.00000 0.00000 0.00000 2.74733 R11 2.67826 0.00000 0.00000 -0.00001 -0.00001 2.67825 R12 2.04267 0.00000 0.00000 0.00000 0.00000 2.04267 R13 2.55708 0.00000 0.00000 -0.00001 -0.00001 2.55707 R14 4.97998 0.00000 0.00000 0.00002 0.00002 4.98000 R15 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R16 2.85047 0.00000 0.00000 0.00000 0.00000 2.85047 R17 4.86791 0.00000 0.00000 0.00003 0.00003 4.86793 R18 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R19 2.89477 0.00000 0.00000 0.00000 0.00000 2.89477 R20 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 R21 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R22 2.04819 0.00000 0.00000 0.00000 0.00000 2.04820 R23 4.76453 0.00000 0.00000 0.00001 0.00001 4.76454 R24 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R25 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R26 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R27 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R28 2.08578 0.00000 0.00000 0.00000 0.00000 2.08578 A1 1.79825 0.00000 0.00000 0.00000 0.00000 1.79825 A2 1.67309 0.00000 0.00000 0.00000 0.00000 1.67309 A3 1.85168 0.00000 0.00000 0.00000 0.00000 1.85168 A4 1.52938 0.00000 0.00000 0.00000 0.00000 1.52938 A5 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A6 2.11474 0.00000 0.00000 0.00000 0.00000 2.11474 A7 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A8 1.61918 0.00000 0.00000 0.00000 0.00000 1.61918 A9 1.65246 0.00000 0.00000 0.00000 0.00000 1.65246 A10 1.46129 0.00000 0.00000 0.00001 0.00001 1.46129 A11 1.85781 0.00000 0.00000 -0.00001 -0.00001 1.85780 A12 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A13 2.19061 0.00000 0.00000 0.00000 0.00000 2.19062 A14 2.16195 0.00000 0.00000 0.00000 0.00000 2.16195 A15 1.81134 0.00000 0.00000 0.00000 0.00000 1.81135 A16 1.68367 0.00000 0.00000 0.00000 0.00000 1.68367 A17 1.51767 0.00000 0.00000 0.00000 0.00000 1.51767 A18 1.90041 0.00000 0.00000 0.00000 0.00000 1.90041 A19 2.15737 0.00000 0.00000 0.00000 0.00000 2.15737 A20 2.18017 0.00000 0.00000 0.00000 0.00000 2.18017 A21 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A22 1.35819 0.00000 0.00000 0.00000 0.00000 1.35819 A23 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A24 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 A25 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A26 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A27 2.20957 0.00000 0.00000 0.00000 0.00000 2.20957 A28 1.37896 0.00000 0.00000 -0.00001 -0.00001 1.37895 A29 2.16257 0.00000 0.00000 0.00000 0.00000 2.16257 A30 1.92453 0.00000 0.00000 0.00001 0.00001 1.92454 A31 1.80742 0.00000 0.00000 0.00000 0.00000 1.80742 A32 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A33 1.97695 0.00000 0.00000 0.00000 0.00000 1.97695 A34 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A35 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A36 1.85043 0.00000 0.00000 0.00000 0.00000 1.85043 A37 1.84596 0.00000 0.00000 0.00000 0.00000 1.84596 A38 1.86835 0.00000 0.00000 0.00000 0.00000 1.86836 A39 1.86476 0.00000 0.00000 0.00000 0.00000 1.86476 A40 2.11659 0.00000 0.00000 0.00000 0.00000 2.11658 A41 2.25933 0.00000 0.00000 0.00000 0.00000 2.25933 A42 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 A43 1.57507 0.00000 0.00000 0.00000 0.00000 1.57508 A44 1.52791 0.00000 0.00000 0.00000 0.00000 1.52791 A45 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A46 2.18631 0.00000 0.00000 0.00000 0.00000 2.18631 A47 2.18365 0.00000 0.00000 0.00000 0.00000 2.18365 A48 1.89348 0.00000 0.00000 0.00000 0.00000 1.89348 A49 2.18690 0.00000 0.00000 0.00000 0.00000 2.18690 A50 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 A51 1.75139 0.00000 0.00000 0.00000 0.00000 1.75139 A52 2.02330 0.00000 0.00000 0.00000 0.00000 2.02331 A53 1.88911 0.00000 0.00000 0.00000 0.00000 1.88910 A54 2.01298 0.00000 0.00000 0.00000 0.00000 2.01298 A55 1.90561 0.00000 0.00000 0.00000 0.00000 1.90561 A56 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A57 1.94122 0.00000 0.00000 -0.00001 -0.00001 1.94121 A58 2.26730 0.00000 0.00000 -0.00001 -0.00001 2.26729 D1 -1.20003 0.00000 0.00000 0.00000 0.00000 -1.20003 D2 3.09921 0.00000 0.00000 0.00000 0.00000 3.09922 D3 0.68574 0.00000 0.00000 0.00000 0.00000 0.68574 D4 -1.29820 0.00000 0.00000 0.00000 0.00000 -1.29820 D5 1.38868 0.00000 0.00000 0.00000 0.00000 1.38867 D6 -1.57399 0.00000 0.00000 -0.00001 -0.00001 -1.57400 D7 -0.35891 0.00000 0.00000 0.00000 0.00000 -0.35891 D8 2.96161 0.00000 0.00000 -0.00001 -0.00001 2.96160 D9 1.76710 0.00000 0.00000 0.00000 0.00000 1.76710 D10 -1.19556 0.00000 0.00000 -0.00001 -0.00001 -1.19557 D11 -2.91438 0.00000 0.00000 0.00000 0.00000 -2.91437 D12 0.40614 0.00000 0.00000 0.00000 0.00000 0.40614 D13 -1.35988 0.00000 0.00000 0.00001 0.00001 -1.35987 D14 0.82039 0.00000 0.00000 0.00001 0.00001 0.82040 D15 2.92802 0.00000 0.00000 0.00001 0.00001 2.92803 D16 0.47968 0.00000 0.00000 0.00001 0.00001 0.47969 D17 2.65995 0.00000 0.00000 0.00001 0.00001 2.65996 D18 -1.51560 0.00000 0.00000 0.00001 0.00001 -1.51559 D19 -1.21556 0.00000 0.00000 0.00000 0.00000 -1.21556 D20 0.96470 0.00000 0.00000 0.00001 0.00001 0.96471 D21 3.07234 0.00000 0.00000 0.00000 0.00000 3.07234 D22 3.04342 0.00000 0.00000 0.00000 0.00000 3.04342 D23 -1.05950 0.00000 0.00000 0.00000 0.00000 -1.05949 D24 1.04814 0.00000 0.00000 0.00000 0.00000 1.04814 D25 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D26 1.20140 0.00000 0.00000 0.00000 0.00000 1.20140 D27 -0.97689 0.00000 0.00000 0.00000 0.00000 -0.97688 D28 1.27118 0.00000 0.00000 0.00001 0.00001 1.27119 D29 -0.67133 0.00000 0.00000 0.00001 0.00001 -0.67133 D30 -2.84962 0.00000 0.00000 0.00001 0.00001 -2.84961 D31 -0.88454 0.00000 0.00000 0.00001 0.00001 -0.88454 D32 -2.82706 0.00000 0.00000 0.00000 0.00000 -2.82705 D33 1.27784 0.00000 0.00000 0.00000 0.00000 1.27785 D34 -1.22898 0.00000 0.00000 0.00000 0.00000 -1.22899 D35 1.82163 0.00000 0.00000 0.00000 0.00000 1.82163 D36 0.25268 0.00000 0.00000 0.00001 0.00001 0.25269 D37 -2.97989 0.00000 0.00000 0.00001 0.00001 -2.97989 D38 3.06385 0.00000 0.00000 0.00000 0.00000 3.06386 D39 -0.16872 0.00000 0.00000 0.00000 0.00000 -0.16872 D40 1.17907 0.00000 0.00000 0.00000 0.00000 1.17907 D41 -1.00824 0.00000 0.00000 -0.00001 -0.00001 -1.00824 D42 -3.12140 0.00000 0.00000 -0.00001 -0.00001 -3.12141 D43 -0.44285 0.00000 0.00000 -0.00001 -0.00001 -0.44285 D44 -2.63016 0.00000 0.00000 -0.00001 -0.00001 -2.63017 D45 1.53986 0.00000 0.00000 -0.00001 -0.00001 1.53985 D46 3.02243 0.00000 0.00000 -0.00001 -0.00001 3.02243 D47 0.83513 0.00000 0.00000 -0.00001 -0.00001 0.83512 D48 -1.27804 0.00000 0.00000 -0.00001 -0.00001 -1.27805 D49 -1.80395 0.00000 0.00000 0.00000 0.00000 -1.80395 D50 -0.65413 0.00000 0.00000 0.00000 0.00000 -0.65414 D51 1.30347 0.00000 0.00000 0.00000 0.00000 1.30347 D52 -0.02517 0.00000 0.00000 0.00000 0.00000 -0.02517 D53 1.12464 0.00000 0.00000 0.00000 0.00000 1.12464 D54 3.08225 0.00000 0.00000 0.00000 0.00000 3.08225 D55 2.81091 0.00000 0.00000 0.00000 0.00000 2.81091 D56 -2.32246 0.00000 0.00000 0.00000 0.00000 -2.32246 D57 -0.36486 0.00000 0.00000 0.00000 0.00000 -0.36486 D58 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D59 1.97502 0.00000 0.00000 0.00000 0.00000 1.97502 D60 -1.87411 0.00000 0.00000 0.00000 0.00000 -1.87412 D61 0.14648 0.00000 0.00000 -0.00001 -0.00001 0.14647 D62 -1.87871 0.00000 0.00000 -0.00001 -0.00001 -1.87872 D63 0.10772 0.00000 0.00000 0.00000 0.00000 0.10772 D64 2.54177 0.00000 0.00000 -0.00001 -0.00001 2.54176 D65 -1.72082 0.00000 0.00000 -0.00001 -0.00001 -1.72083 D66 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 D67 -2.72342 0.00000 0.00000 0.00000 0.00000 -2.72342 D68 -0.28937 0.00000 0.00000 0.00000 0.00000 -0.28937 D69 1.73122 0.00000 0.00000 -0.00001 -0.00001 1.73122 D70 -0.07136 0.00000 0.00000 0.00000 0.00000 -0.07136 D71 3.05937 0.00000 0.00000 0.00001 0.00001 3.05937 D72 3.10514 0.00000 0.00000 0.00000 0.00000 3.10514 D73 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D74 0.31913 0.00000 0.00000 0.00000 0.00000 0.31913 D75 -1.80783 0.00000 0.00000 0.00000 0.00000 -1.80782 D76 0.13125 0.00000 0.00000 -0.00001 -0.00001 0.13124 D77 -1.89790 0.00000 0.00000 -0.00001 -0.00001 -1.89791 D78 2.31243 0.00000 0.00000 -0.00001 -0.00001 2.31242 D79 -1.12996 0.00000 0.00000 -0.00001 -0.00001 -1.12997 D80 3.12408 0.00000 0.00000 -0.00001 -0.00001 3.12407 D81 1.05122 0.00000 0.00000 -0.00001 -0.00001 1.05121 D82 -2.99983 0.00000 0.00000 -0.00001 -0.00001 -2.99984 D83 1.25420 0.00000 0.00000 -0.00001 -0.00001 1.25419 D84 -0.81866 0.00000 0.00000 -0.00001 -0.00001 -0.81867 D85 0.92911 0.00000 0.00000 0.00001 0.00001 0.92913 D86 3.06328 0.00000 0.00000 0.00001 0.00001 3.06329 D87 1.82847 0.00000 0.00000 0.00001 0.00001 1.82848 D88 -0.14270 0.00000 0.00000 0.00001 0.00001 -0.14270 D89 -2.60290 0.00000 0.00000 0.00001 0.00001 -2.60289 D90 2.15583 0.00000 0.00000 0.00001 0.00001 2.15584 D91 -2.40415 0.00000 0.00000 0.00001 0.00001 -2.40414 D92 1.90786 0.00000 0.00000 0.00001 0.00001 1.90787 D93 -0.55234 0.00000 0.00000 0.00001 0.00001 -0.55233 D94 -2.07679 0.00000 0.00000 0.00001 0.00001 -2.07678 D95 -0.33552 0.00000 0.00000 0.00001 0.00001 -0.33551 D96 -2.30670 0.00000 0.00000 0.00001 0.00001 -2.30669 D97 1.51629 0.00000 0.00000 0.00001 0.00001 1.51630 D98 -0.00816 0.00000 0.00000 0.00001 0.00001 -0.00815 D99 0.07069 0.00000 0.00000 0.00000 0.00000 0.07068 D100 3.03327 0.00000 0.00000 0.00000 0.00000 3.03327 D101 -2.98010 0.00000 0.00000 0.00000 0.00000 -2.98010 D102 -0.01752 0.00000 0.00000 0.00000 0.00000 -0.01751 D103 -1.30569 0.00000 0.00000 0.00000 0.00000 -1.30570 D104 -0.82236 0.00000 0.00000 -0.00001 -0.00001 -0.82238 D105 0.73315 0.00000 0.00000 0.00000 0.00000 0.73315 D106 1.21648 0.00000 0.00000 -0.00001 -0.00001 1.21647 D107 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 D108 -2.93730 0.00000 0.00000 -0.00001 -0.00001 -2.93731 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000030 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-3.838304D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0634 -DE/DX = 0.0 ! ! R2 R(1,10) 1.4124 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5171 -DE/DX = 0.0 ! ! R4 R(1,16) 2.4208 -DE/DX = 0.0 ! ! R5 R(1,18) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,3) 2.5104 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3917 -DE/DX = 0.0 ! ! R8 R(2,13) 1.5003 -DE/DX = 0.0 ! ! R9 R(2,17) 1.0845 -DE/DX = 0.0 ! ! R10 R(3,4) 1.4538 -DE/DX = 0.0 ! ! R11 R(3,7) 1.4173 -DE/DX = 0.0 ! ! R12 R(3,8) 1.0809 -DE/DX = 0.0 ! ! R13 R(4,5) 1.3531 -DE/DX = 0.0 ! ! R14 R(4,14) 2.6353 -DE/DX = 0.0 ! ! R15 R(4,21) 1.0864 -DE/DX = 0.0 ! ! R16 R(5,6) 1.5084 -DE/DX = 0.0 ! ! R17 R(5,14) 2.576 -DE/DX = 0.0 ! ! R18 R(5,22) 1.0849 -DE/DX = 0.0 ! ! R19 R(6,7) 1.5318 -DE/DX = 0.0 ! ! R20 R(6,19) 1.1016 -DE/DX = 0.0 ! ! R21 R(6,20) 1.098 -DE/DX = 0.0 ! ! R22 R(7,16) 1.0839 -DE/DX = 0.0 ! ! R23 R(7,18) 2.5213 -DE/DX = 0.0 ! ! R24 R(9,10) 1.4052 -DE/DX = 0.0 ! ! R25 R(9,11) 1.086 -DE/DX = 0.0 ! ! R26 R(10,12) 1.0853 -DE/DX = 0.0 ! ! R27 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R28 R(13,15) 1.1037 -DE/DX = 0.0 ! ! A1 A(7,1,10) 103.0319 -DE/DX = 0.0 ! ! A2 A(7,1,13) 95.8609 -DE/DX = 0.0 ! ! A3 A(10,1,13) 106.0937 -DE/DX = 0.0 ! ! A4 A(10,1,16) 87.6269 -DE/DX = 0.0 ! ! A5 A(10,1,18) 122.7194 -DE/DX = 0.0 ! ! A6 A(13,1,16) 121.1655 -DE/DX = 0.0 ! ! A7 A(13,1,18) 121.5737 -DE/DX = 0.0 ! ! A8 A(16,1,18) 92.7719 -DE/DX = 0.0 ! ! A9 A(3,2,9) 94.6789 -DE/DX = 0.0 ! ! A10 A(3,2,13) 83.7256 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.4446 -DE/DX = 0.0 ! ! A12 A(9,2,13) 107.6691 -DE/DX = 0.0 ! ! A13 A(9,2,17) 125.513 -DE/DX = 0.0 ! ! A14 A(13,2,17) 123.8706 -DE/DX = 0.0 ! ! A15 A(2,3,4) 103.7824 -DE/DX = 0.0 ! ! A16 A(2,3,7) 96.4671 -DE/DX = 0.0 ! ! A17 A(2,3,8) 86.956 -DE/DX = 0.0 ! ! A18 A(4,3,7) 108.8856 -DE/DX = 0.0 ! ! A19 A(4,3,8) 123.6082 -DE/DX = 0.0 ! ! A20 A(7,3,8) 124.9147 -DE/DX = 0.0 ! ! A21 A(3,4,5) 110.5332 -DE/DX = 0.0 ! ! A22 A(3,4,14) 77.8188 -DE/DX = 0.0 ! ! A23 A(3,4,21) 123.837 -DE/DX = 0.0 ! ! A24 A(5,4,21) 125.5978 -DE/DX = 0.0 ! ! A25 A(14,4,21) 115.0733 -DE/DX = 0.0 ! ! A26 A(4,5,6) 109.492 -DE/DX = 0.0 ! ! A27 A(4,5,22) 126.5989 -DE/DX = 0.0 ! ! A28 A(6,5,14) 79.0086 -DE/DX = 0.0 ! ! A29 A(6,5,22) 123.906 -DE/DX = 0.0 ! ! A30 A(14,5,22) 110.2677 -DE/DX = 0.0 ! ! A31 A(5,6,7) 103.5578 -DE/DX = 0.0 ! ! A32 A(5,6,19) 110.4701 -DE/DX = 0.0 ! ! A33 A(5,6,20) 113.2712 -DE/DX = 0.0 ! ! A34 A(7,6,19) 108.7233 -DE/DX = 0.0 ! ! A35 A(7,6,20) 114.7877 -DE/DX = 0.0 ! ! A36 A(19,6,20) 106.0217 -DE/DX = 0.0 ! ! A37 A(1,7,3) 105.7657 -DE/DX = 0.0 ! ! A38 A(1,7,6) 107.0488 -DE/DX = 0.0 ! ! A39 A(3,7,6) 106.843 -DE/DX = 0.0 ! ! A40 A(3,7,16) 121.2714 -DE/DX = 0.0 ! ! A41 A(3,7,18) 129.45 -DE/DX = 0.0 ! ! A42 A(6,7,16) 118.1175 -DE/DX = 0.0 ! ! A43 A(6,7,18) 90.245 -DE/DX = 0.0 ! ! A44 A(16,7,18) 87.5425 -DE/DX = 0.0 ! ! A45 A(2,9,10) 109.3963 -DE/DX = 0.0 ! ! A46 A(2,9,11) 125.2661 -DE/DX = 0.0 ! ! A47 A(10,9,11) 125.1141 -DE/DX = 0.0 ! ! A48 A(1,10,9) 108.4884 -DE/DX = 0.0 ! ! A49 A(1,10,12) 125.3003 -DE/DX = 0.0 ! ! A50 A(9,10,12) 125.3386 -DE/DX = 0.0 ! ! A51 A(1,13,2) 100.3474 -DE/DX = 0.0 ! ! A52 A(1,13,14) 115.9268 -DE/DX = 0.0 ! ! A53 A(1,13,15) 108.2378 -DE/DX = 0.0 ! ! A54 A(2,13,14) 115.3354 -DE/DX = 0.0 ! ! A55 A(2,13,15) 109.1831 -DE/DX = 0.0 ! ! A56 A(14,13,15) 107.4582 -DE/DX = 0.0 ! ! A57 A(4,14,13) 111.224 -DE/DX = 0.0 ! ! A58 A(5,14,13) 129.907 -DE/DX = 0.0 ! ! D1 D(10,1,7,3) -68.7567 -DE/DX = 0.0 ! ! D2 D(10,1,7,6) 177.5717 -DE/DX = 0.0 ! ! D3 D(13,1,7,3) 39.29 -DE/DX = 0.0 ! ! D4 D(13,1,7,6) -74.3816 -DE/DX = 0.0 ! ! D5 D(7,1,10,9) 79.5652 -DE/DX = 0.0 ! ! D6 D(7,1,10,12) -90.1831 -DE/DX = 0.0 ! ! D7 D(13,1,10,9) -20.5639 -DE/DX = 0.0 ! ! D8 D(13,1,10,12) 169.6877 -DE/DX = 0.0 ! ! D9 D(16,1,10,9) 101.2476 -DE/DX = 0.0 ! ! D10 D(16,1,10,12) -68.5008 -DE/DX = 0.0 ! ! D11 D(18,1,10,9) -166.9814 -DE/DX = 0.0 ! ! D12 D(18,1,10,12) 23.2702 -DE/DX = 0.0 ! ! D13 D(7,1,13,2) -77.9153 -DE/DX = 0.0 ! ! D14 D(7,1,13,14) 47.0049 -DE/DX = 0.0 ! ! D15 D(7,1,13,15) 167.7634 -DE/DX = 0.0 ! ! D16 D(10,1,13,2) 27.4839 -DE/DX = 0.0 ! ! D17 D(10,1,13,14) 152.404 -DE/DX = 0.0 ! ! D18 D(10,1,13,15) -86.8374 -DE/DX = 0.0 ! ! D19 D(16,1,13,2) -69.6466 -DE/DX = 0.0 ! ! D20 D(16,1,13,14) 55.2735 -DE/DX = 0.0 ! ! D21 D(16,1,13,15) 176.0321 -DE/DX = 0.0 ! ! D22 D(18,1,13,2) 174.3751 -DE/DX = 0.0 ! ! D23 D(18,1,13,14) -60.7047 -DE/DX = 0.0 ! ! D24 D(18,1,13,15) 60.0539 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) -179.867 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) 68.8351 -DE/DX = 0.0 ! ! D27 D(9,2,3,8) -55.9715 -DE/DX = 0.0 ! ! D28 D(13,2,3,4) 72.8332 -DE/DX = 0.0 ! ! D29 D(13,2,3,7) -38.4646 -DE/DX = 0.0 ! ! D30 D(13,2,3,8) -163.2712 -DE/DX = 0.0 ! ! D31 D(17,2,3,4) -50.6807 -DE/DX = 0.0 ! ! D32 D(17,2,3,7) -161.9785 -DE/DX = 0.0 ! ! D33 D(17,2,3,8) 73.2149 -DE/DX = 0.0 ! ! D34 D(3,2,9,10) -70.4156 -DE/DX = 0.0 ! ! D35 D(3,2,9,11) 104.3716 -DE/DX = 0.0 ! ! D36 D(13,2,9,10) 14.4775 -DE/DX = 0.0 ! ! D37 D(13,2,9,11) -170.7352 -DE/DX = 0.0 ! ! D38 D(17,2,9,10) 175.5458 -DE/DX = 0.0 ! ! D39 D(17,2,9,11) -9.667 -DE/DX = 0.0 ! ! D40 D(3,2,13,1) 67.5559 -DE/DX = 0.0 ! ! D41 D(3,2,13,14) -57.7676 -DE/DX = 0.0 ! ! D42 D(3,2,13,15) -178.8432 -DE/DX = 0.0 ! ! D43 D(9,2,13,1) -25.3733 -DE/DX = 0.0 ! ! D44 D(9,2,13,14) -150.6969 -DE/DX = 0.0 ! ! D45 D(9,2,13,15) 88.2275 -DE/DX = 0.0 ! ! D46 D(17,2,13,1) 173.1727 -DE/DX = 0.0 ! ! D47 D(17,2,13,14) 47.8492 -DE/DX = 0.0 ! ! D48 D(17,2,13,15) -73.2264 -DE/DX = 0.0 ! ! D49 D(2,3,4,5) -103.3585 -DE/DX = 0.0 ! ! D50 D(2,3,4,14) -37.4792 -DE/DX = 0.0 ! ! D51 D(2,3,4,21) 74.6832 -DE/DX = 0.0 ! ! D52 D(7,3,4,5) -1.442 -DE/DX = 0.0 ! ! D53 D(7,3,4,14) 64.4374 -DE/DX = 0.0 ! ! D54 D(7,3,4,21) 176.5997 -DE/DX = 0.0 ! ! D55 D(8,3,4,5) 161.0535 -DE/DX = 0.0 ! ! D56 D(8,3,4,14) -133.0672 -DE/DX = 0.0 ! ! D57 D(8,3,4,21) -20.9048 -DE/DX = 0.0 ! ! D58 D(2,3,7,1) -0.6537 -DE/DX = 0.0 ! ! D59 D(2,3,7,6) 113.1605 -DE/DX = 0.0 ! ! D60 D(2,3,7,16) -107.3788 -DE/DX = 0.0 ! ! D61 D(2,3,7,18) 8.3928 -DE/DX = 0.0 ! ! D62 D(4,3,7,1) -107.6422 -DE/DX = 0.0 ! ! D63 D(4,3,7,6) 6.1719 -DE/DX = 0.0 ! ! D64 D(4,3,7,16) 145.6327 -DE/DX = 0.0 ! ! D65 D(4,3,7,18) -98.5958 -DE/DX = 0.0 ! ! D66 D(8,3,7,1) 90.1454 -DE/DX = 0.0 ! ! D67 D(8,3,7,6) -156.0405 -DE/DX = 0.0 ! ! D68 D(8,3,7,16) -16.5797 -DE/DX = 0.0 ! ! D69 D(8,3,7,18) 99.1918 -DE/DX = 0.0 ! ! D70 D(3,4,5,6) -4.0888 -DE/DX = 0.0 ! ! D71 D(3,4,5,22) 175.2887 -DE/DX = 0.0 ! ! D72 D(21,4,5,6) 177.9116 -DE/DX = 0.0 ! ! D73 D(21,4,5,22) -2.7108 -DE/DX = 0.0 ! ! D74 D(3,4,14,13) 18.2848 -DE/DX = 0.0 ! ! D75 D(21,4,14,13) -103.5808 -DE/DX = 0.0 ! ! D76 D(4,5,6,7) 7.5202 -DE/DX = 0.0 ! ! D77 D(4,5,6,19) -108.7415 -DE/DX = 0.0 ! ! D78 D(4,5,6,20) 132.4924 -DE/DX = 0.0 ! ! D79 D(14,5,6,7) -64.742 -DE/DX = 0.0 ! ! D80 D(14,5,6,19) 178.9963 -DE/DX = 0.0 ! ! D81 D(14,5,6,20) 60.2302 -DE/DX = 0.0 ! ! D82 D(22,5,6,7) -171.8777 -DE/DX = 0.0 ! ! D83 D(22,5,6,19) 71.8606 -DE/DX = 0.0 ! ! D84 D(22,5,6,20) -46.9055 -DE/DX = 0.0 ! ! D85 D(6,5,14,13) 53.2342 -DE/DX = 0.0 ! ! D86 D(22,5,14,13) 175.513 -DE/DX = 0.0 ! ! D87 D(5,6,7,1) 104.7637 -DE/DX = 0.0 ! ! D88 D(5,6,7,3) -8.1764 -DE/DX = 0.0 ! ! D89 D(5,6,7,16) -149.1354 -DE/DX = 0.0 ! ! D90 D(5,6,7,18) 123.5201 -DE/DX = 0.0 ! ! D91 D(19,6,7,1) -137.7474 -DE/DX = 0.0 ! ! D92 D(19,6,7,3) 109.3125 -DE/DX = 0.0 ! ! D93 D(19,6,7,16) -31.6465 -DE/DX = 0.0 ! ! D94 D(19,6,7,18) -118.991 -DE/DX = 0.0 ! ! D95 D(20,6,7,1) -19.2239 -DE/DX = 0.0 ! ! D96 D(20,6,7,3) -132.164 -DE/DX = 0.0 ! ! D97 D(20,6,7,16) 86.877 -DE/DX = 0.0 ! ! D98 D(20,6,7,18) -0.4675 -DE/DX = 0.0 ! ! D99 D(2,9,10,1) 4.05 -DE/DX = 0.0 ! ! D100 D(2,9,10,12) 173.7934 -DE/DX = 0.0 ! ! D101 D(11,9,10,1) -170.747 -DE/DX = 0.0 ! ! D102 D(11,9,10,12) -1.0036 -DE/DX = 0.0 ! ! D103 D(1,13,14,4) -74.8106 -DE/DX = 0.0 ! ! D104 D(1,13,14,5) -47.1179 -DE/DX = 0.0 ! ! D105 D(2,13,14,4) 42.0063 -DE/DX = 0.0 ! ! D106 D(2,13,14,5) 69.699 -DE/DX = 0.0 ! ! D107 D(15,13,14,4) 164.0125 -DE/DX = 0.0 ! ! D108 D(15,13,14,5) -168.2948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001371 -1.111927 0.446640 2 6 0 1.357983 1.177721 0.430328 3 6 0 -0.649127 0.646896 -0.980950 4 6 0 -1.758869 1.213414 -0.231857 5 6 0 -2.447140 0.238919 0.406616 6 6 0 -1.877340 -1.106935 0.033400 7 6 0 -0.623818 -0.754905 -0.773636 8 1 0 -0.146591 1.162214 -1.787374 9 6 0 2.267252 0.576040 -0.434581 10 6 0 2.099632 -0.818433 -0.391613 11 1 0 2.937936 1.104223 -1.105909 12 1 0 2.607405 -1.531759 -1.032789 13 6 0 0.805725 0.108542 1.326239 14 1 0 -0.212031 0.279799 1.686583 15 1 0 1.457207 0.004613 2.211127 16 1 0 -0.314710 -1.434373 -1.559462 17 1 0 1.305933 2.238168 0.651612 18 1 0 0.790600 -2.114939 0.809583 19 1 0 -2.576282 -1.653596 -0.619467 20 1 0 -1.699465 -1.757994 0.899479 21 1 0 -1.970349 2.277512 -0.175891 22 1 0 -3.275900 0.375926 1.093127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317310 0.000000 3 C 2.802786 2.510372 0.000000 4 C 3.672396 3.186617 1.453826 0.000000 5 C 3.703864 3.919295 2.307517 1.353146 0.000000 6 C 2.908224 3.980517 2.369248 2.338464 1.508404 7 C 2.063438 3.018626 1.417274 2.335839 2.388552 8 H 3.388267 2.679960 1.080932 2.240914 3.310376 9 C 2.286534 1.391711 2.967963 4.081298 4.800704 10 C 1.412439 2.282599 3.170202 4.363709 4.735852 11 H 3.327463 2.204921 3.618257 4.778689 5.659994 12 H 2.223582 3.323109 3.918447 5.219370 5.545774 13 C 1.517075 1.500264 2.780205 3.197741 3.382873 14 H 2.224119 2.202132 2.727920 2.635291 2.575985 15 H 2.137256 2.134778 3.877954 4.215746 4.307561 16 H 2.420844 3.685133 2.185908 3.295285 3.348526 17 H 3.370149 1.084538 3.003275 3.350171 4.259410 18 H 1.087284 3.362643 3.592570 4.319991 4.023182 19 H 3.772213 4.959523 3.022724 3.006351 2.156649 20 H 2.813713 4.264565 3.228424 3.180050 2.188514 21 H 4.550489 3.557363 2.247811 1.086352 2.173133 22 H 4.574570 4.749215 3.357850 2.181364 1.084855 6 7 8 9 10 6 C 0.000000 7 C 1.531845 0.000000 8 H 3.385225 2.220530 0.000000 9 C 4.497672 3.200727 2.828478 0.000000 10 C 4.010010 2.750847 3.304032 1.405168 0.000000 11 H 5.419791 4.031483 3.159441 1.086036 2.215757 12 H 4.629274 3.333387 3.925734 2.217290 1.085254 13 C 3.216777 2.683022 3.422239 2.335617 2.341900 14 H 2.725674 2.700529 3.584874 3.276269 3.296786 15 H 4.134880 3.717034 4.460967 2.825327 2.804348 16 H 2.255269 1.083858 2.611986 3.460296 2.751782 17 H 4.658876 3.835851 3.035813 2.206042 3.325821 18 H 2.955747 2.521281 4.285119 3.312071 2.199401 19 H 1.101632 2.154885 3.898229 5.335286 4.755375 20 H 1.098003 2.227671 4.261246 4.791897 4.121024 21 H 3.392187 3.371349 2.677099 4.573750 5.118218 22 H 2.297360 3.434693 4.325287 5.753301 5.703270 11 12 13 14 15 11 H 0.000000 12 H 2.657630 0.000000 13 C 3.384236 3.391409 0.000000 14 H 4.289520 4.315779 1.093162 0.000000 15 H 3.795317 3.769136 1.103747 1.771222 0.000000 16 H 4.150891 2.970796 3.458791 3.672294 4.407688 17 H 2.652951 4.329364 2.289244 2.685253 2.728322 18 H 4.317773 2.652398 2.282768 2.740286 2.627012 19 H 6.184561 5.201567 4.281223 3.826953 5.199130 20 H 5.806838 4.725884 3.153103 2.642839 3.846009 21 H 5.131550 6.016698 3.829805 3.248284 4.755214 22 H 6.631586 6.540035 4.097010 3.122295 4.877509 16 17 18 19 20 16 H 0.000000 17 H 4.582891 0.000000 18 H 2.701344 4.386350 0.000000 19 H 2.458934 5.642079 3.686587 0.000000 20 H 2.840540 5.006313 2.517125 1.756959 0.000000 21 H 4.293425 3.379398 5.280874 4.002190 4.185106 22 H 4.368301 4.965488 4.777157 2.746161 2.660124 21 22 21 H 0.000000 22 H 2.632660 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.006234 -1.110349 0.438951 2 6 0 1.357275 1.180192 0.428187 3 6 0 -0.653640 0.648721 -0.977419 4 6 0 -1.762027 1.210323 -0.222640 5 6 0 -2.445639 0.232271 0.415401 6 6 0 -1.873956 -1.111084 0.036116 7 6 0 -0.624210 -0.753625 -0.774383 8 1 0 -0.155265 1.167649 -1.784109 9 6 0 2.264856 0.583287 -0.441789 10 6 0 2.100748 -0.811708 -0.402379 11 1 0 2.931837 1.115085 -1.113952 12 1 0 2.607915 -1.521894 -1.047510 13 6 0 0.810833 0.107020 1.322889 14 1 0 -0.206022 0.274744 1.687412 15 1 0 1.465758 0.002032 2.205107 16 1 0 -0.316311 -1.430003 -1.563344 17 1 0 1.303474 2.239847 0.652822 18 1 0 0.799191 -2.114944 0.799657 19 1 0 -2.573936 -1.657487 -0.615854 20 1 0 -1.691385 -1.764287 0.899600 21 1 0 -1.975863 2.273736 -0.162735 22 1 0 -3.272239 0.365231 1.105303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7050781 1.1682488 1.0559104 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19016 -10.18513 -10.18432 -10.18201 -10.17700 Alpha occ. eigenvalues -- -10.17684 -10.17648 -10.17440 -10.17349 -10.16908 Alpha occ. eigenvalues -- -0.85612 -0.83116 -0.70408 -0.69439 -0.68942 Alpha occ. eigenvalues -- -0.67887 -0.54899 -0.54093 -0.52263 -0.51515 Alpha occ. eigenvalues -- -0.50291 -0.49651 -0.45189 -0.40340 -0.38341 Alpha occ. eigenvalues -- -0.37436 -0.36628 -0.36233 -0.35707 -0.35366 Alpha occ. eigenvalues -- -0.34390 -0.33719 -0.30054 -0.27344 -0.23378 Alpha occ. eigenvalues -- -0.17421 Alpha virt. eigenvalues -- -0.02468 0.02277 0.06238 0.10432 0.12753 Alpha virt. eigenvalues -- 0.12811 0.14269 0.15409 0.16201 0.16779 Alpha virt. eigenvalues -- 0.17038 0.17564 0.18383 0.18610 0.20619 Alpha virt. eigenvalues -- 0.21259 0.22707 0.23138 0.23838 0.25776 Alpha virt. eigenvalues -- 0.31384 0.33258 0.36174 0.37144 0.41427 Alpha virt. eigenvalues -- 0.43897 0.51568 0.53658 0.54860 0.55717 Alpha virt. eigenvalues -- 0.56229 0.58179 0.58796 0.59179 0.60318 Alpha virt. eigenvalues -- 0.60861 0.61891 0.62506 0.64846 0.65928 Alpha virt. eigenvalues -- 0.66703 0.67627 0.69633 0.72145 0.74933 Alpha virt. eigenvalues -- 0.78700 0.78862 0.79694 0.82847 0.84093 Alpha virt. eigenvalues -- 0.84591 0.85160 0.85846 0.86897 0.88186 Alpha virt. eigenvalues -- 0.88334 0.89074 0.90024 0.92104 0.93179 Alpha virt. eigenvalues -- 0.94589 0.95719 0.97188 0.99670 1.03954 Alpha virt. eigenvalues -- 1.06812 1.11744 1.13860 1.15413 1.19268 Alpha virt. eigenvalues -- 1.22336 1.26494 1.35175 1.37889 1.40151 Alpha virt. eigenvalues -- 1.43290 1.44220 1.45404 1.47569 1.48621 Alpha virt. eigenvalues -- 1.51624 1.53978 1.61563 1.64257 1.68041 Alpha virt. eigenvalues -- 1.73997 1.80400 1.84706 1.87249 1.87857 Alpha virt. eigenvalues -- 1.91577 1.95206 1.96135 1.97311 2.00741 Alpha virt. eigenvalues -- 2.02400 2.04654 2.06276 2.09711 2.12570 Alpha virt. eigenvalues -- 2.13779 2.14695 2.20666 2.22857 2.25213 Alpha virt. eigenvalues -- 2.27917 2.29891 2.32217 2.36112 2.39337 Alpha virt. eigenvalues -- 2.41877 2.44754 2.46311 2.47053 2.52411 Alpha virt. eigenvalues -- 2.52991 2.62105 2.63073 2.64181 2.66724 Alpha virt. eigenvalues -- 2.69882 2.71316 2.72541 2.75047 2.93588 Alpha virt. eigenvalues -- 2.95426 2.97366 2.98742 4.17943 4.19437 Alpha virt. eigenvalues -- 4.20643 4.24926 4.36053 4.43096 4.52629 Alpha virt. eigenvalues -- 4.56653 4.58984 4.67797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061788 -0.080553 -0.027391 -0.002749 0.001695 -0.009337 2 C -0.080553 5.031509 0.074722 -0.003671 -0.002923 0.000404 3 C -0.027391 0.074722 4.984023 0.446406 -0.044013 -0.077090 4 C -0.002749 -0.003671 0.446406 4.820578 0.644410 -0.062314 5 C 0.001695 -0.002923 -0.044013 0.644410 4.992819 0.370941 6 C -0.009337 0.000404 -0.077090 -0.062314 0.370941 5.100141 7 C 0.122102 -0.016140 0.524150 -0.040646 -0.078805 0.364565 8 H 0.001387 -0.007185 0.367792 -0.044351 0.004876 0.007447 9 C -0.043356 0.551319 0.005458 0.000109 -0.000097 0.000579 10 C 0.523569 -0.047333 -0.027239 0.000630 0.000273 0.000950 11 H 0.006505 -0.053995 0.000045 -0.000030 0.000000 0.000003 12 H -0.052194 0.006509 -0.000295 0.000003 0.000003 -0.000037 13 C 0.374631 0.385601 -0.007864 -0.008194 -0.006459 -0.004867 14 H -0.027869 -0.031100 -0.010732 0.008225 0.014702 0.000020 15 H -0.030637 -0.034416 0.002846 0.000115 -0.000380 -0.000012 16 H -0.021648 0.000978 -0.037875 0.005499 0.004060 -0.046114 17 H 0.004928 0.365123 -0.006938 0.000593 0.000092 0.000008 18 H 0.358763 0.005096 0.001914 0.000055 -0.000213 -0.001263 19 H 0.001890 -0.000085 0.000996 -0.002355 -0.029760 0.355675 20 H -0.004812 0.000273 0.004461 0.002268 -0.030088 0.355475 21 H -0.000027 0.000068 -0.050262 0.363581 -0.053541 0.008128 22 H 0.000015 -0.000008 0.006031 -0.039295 0.361727 -0.048642 7 8 9 10 11 12 1 C 0.122102 0.001387 -0.043356 0.523569 0.006505 -0.052194 2 C -0.016140 -0.007185 0.551319 -0.047333 -0.053995 0.006509 3 C 0.524150 0.367792 0.005458 -0.027239 0.000045 -0.000295 4 C -0.040646 -0.044351 0.000109 0.000630 -0.000030 0.000003 5 C -0.078805 0.004876 -0.000097 0.000273 0.000000 0.000003 6 C 0.364565 0.007447 0.000579 0.000950 0.000003 -0.000037 7 C 5.080374 -0.047622 -0.015841 -0.027088 -0.000089 -0.000858 8 H -0.047622 0.590222 -0.001278 0.001587 0.000511 0.000010 9 C -0.015841 -0.001278 4.864207 0.519927 0.365396 -0.048786 10 C -0.027088 0.001587 0.519927 4.955552 -0.051903 0.366005 11 H -0.000089 0.000511 0.365396 -0.051903 0.614012 -0.003484 12 H -0.000858 0.000010 -0.048786 0.366005 -0.003484 0.610761 13 C -0.014958 0.000002 -0.066431 -0.072906 0.007321 0.006772 14 H -0.009947 0.000232 0.004220 0.005174 -0.000134 -0.000121 15 H 0.003950 -0.000020 -0.001455 -0.000640 -0.000186 -0.000207 16 H 0.373210 -0.003512 0.000251 -0.005685 0.000000 0.001192 17 H 0.000527 0.000135 -0.044295 0.007535 -0.004035 -0.000134 18 H -0.018338 -0.000062 0.007659 -0.041986 -0.000130 -0.003704 19 H -0.027989 -0.000146 -0.000022 0.000038 0.000000 0.000002 20 H -0.035088 -0.000147 0.000006 0.000214 0.000000 0.000000 21 H 0.005837 -0.002058 0.000050 -0.000008 0.000000 0.000000 22 H 0.004461 -0.000157 0.000001 0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.374631 -0.027869 -0.030637 -0.021648 0.004928 0.358763 2 C 0.385601 -0.031100 -0.034416 0.000978 0.365123 0.005096 3 C -0.007864 -0.010732 0.002846 -0.037875 -0.006938 0.001914 4 C -0.008194 0.008225 0.000115 0.005499 0.000593 0.000055 5 C -0.006459 0.014702 -0.000380 0.004060 0.000092 -0.000213 6 C -0.004867 0.000020 -0.000012 -0.046114 0.000008 -0.001263 7 C -0.014958 -0.009947 0.003950 0.373210 0.000527 -0.018338 8 H 0.000002 0.000232 -0.000020 -0.003512 0.000135 -0.000062 9 C -0.066431 0.004220 -0.001455 0.000251 -0.044295 0.007659 10 C -0.072906 0.005174 -0.000640 -0.005685 0.007535 -0.041986 11 H 0.007321 -0.000134 -0.000186 0.000000 -0.004035 -0.000130 12 H 0.006772 -0.000121 -0.000207 0.001192 -0.000134 -0.003704 13 C 5.084546 0.356239 0.352866 0.002030 -0.047090 -0.043755 14 H 0.356239 0.567724 -0.036604 0.000282 -0.000516 -0.000591 15 H 0.352866 -0.036604 0.585883 -0.000055 0.000248 -0.000364 16 H 0.002030 0.000282 -0.000055 0.591859 -0.000019 -0.000301 17 H -0.047090 -0.000516 0.000248 -0.000019 0.601274 -0.000158 18 H -0.043755 -0.000591 -0.000364 -0.000301 -0.000158 0.608709 19 H 0.000139 0.000221 0.000000 -0.002410 0.000001 -0.000118 20 H 0.000878 -0.000042 -0.000203 0.001586 0.000001 0.003433 21 H -0.000093 0.000186 -0.000003 -0.000143 0.000309 0.000002 22 H -0.000006 -0.000031 -0.000001 -0.000110 0.000000 0.000002 19 20 21 22 1 C 0.001890 -0.004812 -0.000027 0.000015 2 C -0.000085 0.000273 0.000068 -0.000008 3 C 0.000996 0.004461 -0.050262 0.006031 4 C -0.002355 0.002268 0.363581 -0.039295 5 C -0.029760 -0.030088 -0.053541 0.361727 6 C 0.355675 0.355475 0.008128 -0.048642 7 C -0.027989 -0.035088 0.005837 0.004461 8 H -0.000146 -0.000147 -0.002058 -0.000157 9 C -0.000022 0.000006 0.000050 0.000001 10 C 0.000038 0.000214 -0.000008 0.000002 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000002 0.000000 0.000000 0.000000 13 C 0.000139 0.000878 -0.000093 -0.000006 14 H 0.000221 -0.000042 0.000186 -0.000031 15 H 0.000000 -0.000203 -0.000003 -0.000001 16 H -0.002410 0.001586 -0.000143 -0.000110 17 H 0.000001 0.000001 0.000309 0.000000 18 H -0.000118 0.003433 0.000002 0.000002 19 H 0.579376 -0.036789 -0.000191 0.000795 20 H -0.036789 0.590089 -0.000158 0.000154 21 H -0.000191 -0.000158 0.610685 -0.004080 22 H 0.000795 0.000154 -0.004080 0.594275 Mulliken atomic charges: 1 1 C -0.156698 2 C -0.144193 3 C -0.129145 4 C -0.088867 5 C -0.149319 6 C -0.314663 7 C -0.145764 8 H 0.132338 9 C -0.097621 10 C -0.106669 11 H 0.120192 12 H 0.118564 13 C -0.298401 14 H 0.160465 15 H 0.159275 16 H 0.136927 17 H 0.122413 18 H 0.125352 19 H 0.160734 20 H 0.148491 21 H 0.121719 22 H 0.124868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031347 2 C -0.021779 3 C 0.003193 4 C 0.032852 5 C -0.024451 6 C -0.005438 7 C -0.008837 9 C 0.022571 10 C 0.011896 13 C 0.021340 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1272.7302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2426 Y= -0.2849 Z= 0.0954 Tot= 0.3862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9847 YY= -56.3676 ZZ= -59.0380 XY= 0.9440 XZ= -2.6383 YZ= 0.0727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1879 YY= 2.4292 ZZ= -0.2413 XY= 0.9440 XZ= -2.6383 YZ= 0.0727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0556 YYY= 2.2608 ZZZ= 0.9047 XYY= -0.9594 XXY= -0.3299 XXZ= -0.9764 XZZ= 2.7031 YZZ= -1.1570 YYZ= -1.4783 XYZ= -0.5808 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1082.7021 YYYY= -387.9022 ZZZZ= -275.4565 XXXY= 8.2374 XXXZ= -37.0061 YYYX= -2.6445 YYYZ= 0.8365 ZZZX= -2.7010 ZZZY= -0.9006 XXYY= -236.7621 XXZZ= -219.0254 YYZZ= -110.6347 XXYZ= 4.3926 YYXZ= -2.8425 ZZXY= 2.2669 N-N= 5.123730340174D+02 E-N=-1.923120261803D+03 KE= 3.843523746453D+02 1|1|UNPC-JAKE-PC|FTS|RB3LYP|6-31G(d)|C10H12|JAKE|11-Mar-2014|0||# opt= (calcfc,tight,ts,noeigen) b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,1.0013708184,-1.111926521,0.4466399047|C,1.3579829116 ,1.1777211694,0.4303276813|C,-0.6491267591,0.6468960698,-0.9809498394| C,-1.7588691615,1.2134137264,-0.2318569723|C,-2.4471397589,0.238918546 5,0.4066163312|C,-1.877340056,-1.1069349354,0.0334003877|C,-0.62381780 57,-0.7549045082,-0.7736356312|H,-0.1465912926,1.1622136341,-1.7873743 908|C,2.2672520343,0.5760399595,-0.4345813892|C,2.0996320782,-0.818432 7452,-0.391612814|H,2.9379364838,1.1042229348,-1.1059085633|H,2.607405 4341,-1.5317589178,-1.0327893741|C,0.8057247502,0.108541856,1.32623914 75|H,-0.2120306616,0.2797991429,1.6865833383|H,1.457206925,0.004612707 3,2.2111270655|H,-0.3147103977,-1.4343733228,-1.559462004|H,1.30593256 61,2.2381680595,0.6516122625|H,0.7906004157,-2.1149392297,0.8095833143 |H,-2.5762820764,-1.6535958106,-0.6194670734|H,-1.6994653296,-1.757994 4441,0.8994788873|H,-1.9703486068,2.2775118172,-0.1758909856|H,-3.2758 995115,0.3759258114,1.0931267171||Version=IA32W-G09RevB.01|State=1-A|H F=-388.1667293|RMSD=3.943e-009|RMSF=4.746e-006|Dipole=-0.095866,-0.111 7323,0.0375401|Quadrupole=-1.6090634,1.8029536,-0.1938902,0.7040483,-1 .9686297,0.0554287|PG=C01 [X(C10H12)]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 24 minutes 19.0 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 20:00:12 2014.