Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64996/Gau-26129.inp -scrdir=/home/scan-user-1/run/64996/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26130. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2851834.cx1b/rwf ---------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) ---------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3; 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=1,10=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=1,11=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; -------------------------- MS_EXO_TS_UNFROZEN_DFT_OPT -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.34598 0.69424 -0.69157 C -1.37191 1.3569 0.08389 C -1.37264 -1.35663 0.0831 C -2.34628 -0.69308 -0.69201 C -1.0324 0.7786 1.44496 H -0.08404 1.18172 1.81107 H -1.79814 1.14259 2.14199 C -1.03319 -0.77929 1.44466 H -0.08537 -1.18348 1.81097 H -1.79969 -1.1428 2.14111 H -1.26352 -2.4341 -0.0141 H -1.26303 2.43488 -0.01227 C 0.3772 -0.70963 -1.08288 C 0.37741 0.70976 -1.08279 C 1.4835 -1.14086 -0.19634 C 1.48384 1.1407 -0.19632 O 2.04116 -0.00022 0.39379 O 1.88808 -2.24236 0.06383 O 1.88884 2.24193 0.06391 H 0.14208 -1.32708 -1.93924 H 0.14148 1.32724 -1.93891 H -2.92576 1.24325 -1.42998 H -2.92604 -1.24125 -1.43109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4104 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3873 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.7514 calculate D2E/DX2 analytically ! ! R4 R(1,21) 2.8538 calculate D2E/DX2 analytically ! ! R5 R(1,22) 1.0876 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5173 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0877 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.2 calculate D2E/DX2 analytically ! ! R9 R(2,21) 2.5264 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4103 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.5174 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.2 calculate D2E/DX2 analytically ! ! R14 R(3,20) 2.5269 calculate D2E/DX2 analytically ! ! R15 R(4,13) 2.7514 calculate D2E/DX2 analytically ! ! R16 R(4,20) 2.8547 calculate D2E/DX2 analytically ! ! R17 R(4,23) 1.0876 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(5,7) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(5,8) 1.5579 calculate D2E/DX2 analytically ! ! R21 R(6,16) 2.5475 calculate D2E/DX2 analytically ! ! R22 R(6,17) 2.8146 calculate D2E/DX2 analytically ! ! R23 R(6,19) 2.8406 calculate D2E/DX2 analytically ! ! R24 R(8,9) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(8,10) 1.0976 calculate D2E/DX2 analytically ! ! R26 R(9,15) 2.548 calculate D2E/DX2 analytically ! ! R27 R(9,17) 2.8161 calculate D2E/DX2 analytically ! ! R28 R(9,18) 2.8405 calculate D2E/DX2 analytically ! ! R29 R(11,13) 2.6092 calculate D2E/DX2 analytically ! ! R30 R(12,14) 2.6102 calculate D2E/DX2 analytically ! ! R31 R(13,14) 1.4194 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.4818 calculate D2E/DX2 analytically ! ! R33 R(13,20) 1.0816 calculate D2E/DX2 analytically ! ! R34 R(14,16) 1.4818 calculate D2E/DX2 analytically ! ! R35 R(14,21) 1.0816 calculate D2E/DX2 analytically ! ! R36 R(15,17) 1.4001 calculate D2E/DX2 analytically ! ! R37 R(15,18) 1.2019 calculate D2E/DX2 analytically ! ! R38 R(16,17) 1.4002 calculate D2E/DX2 analytically ! ! R39 R(16,19) 1.2019 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0448 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.2843 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 90.3331 calculate D2E/DX2 analytically ! ! A4 A(4,1,21) 102.8187 calculate D2E/DX2 analytically ! ! A5 A(4,1,22) 120.2963 calculate D2E/DX2 analytically ! ! A6 A(14,1,22) 115.3587 calculate D2E/DX2 analytically ! ! A7 A(21,1,22) 93.2066 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 117.9471 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 119.0878 calculate D2E/DX2 analytically ! ! A10 A(5,2,12) 115.7615 calculate D2E/DX2 analytically ! ! A11 A(5,2,14) 100.7005 calculate D2E/DX2 analytically ! ! A12 A(5,2,21) 125.4296 calculate D2E/DX2 analytically ! ! A13 A(12,2,21) 83.1597 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 117.9419 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 119.1024 calculate D2E/DX2 analytically ! ! A16 A(8,3,11) 115.7726 calculate D2E/DX2 analytically ! ! A17 A(8,3,13) 100.7041 calculate D2E/DX2 analytically ! ! A18 A(8,3,20) 125.4227 calculate D2E/DX2 analytically ! ! A19 A(11,3,20) 83.1014 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 118.0447 calculate D2E/DX2 analytically ! ! A21 A(1,4,13) 90.3348 calculate D2E/DX2 analytically ! ! A22 A(1,4,20) 102.8286 calculate D2E/DX2 analytically ! ! A23 A(1,4,23) 120.2886 calculate D2E/DX2 analytically ! ! A24 A(3,4,23) 120.288 calculate D2E/DX2 analytically ! ! A25 A(13,4,23) 115.3456 calculate D2E/DX2 analytically ! ! A26 A(20,4,23) 93.1997 calculate D2E/DX2 analytically ! ! A27 A(2,5,6) 110.7231 calculate D2E/DX2 analytically ! ! A28 A(2,5,7) 106.6886 calculate D2E/DX2 analytically ! ! A29 A(2,5,8) 112.3863 calculate D2E/DX2 analytically ! ! A30 A(6,5,7) 105.6741 calculate D2E/DX2 analytically ! ! A31 A(6,5,8) 111.6617 calculate D2E/DX2 analytically ! ! A32 A(7,5,8) 109.3535 calculate D2E/DX2 analytically ! ! A33 A(5,6,16) 105.3073 calculate D2E/DX2 analytically ! ! A34 A(5,6,17) 109.3549 calculate D2E/DX2 analytically ! ! A35 A(5,6,19) 122.2743 calculate D2E/DX2 analytically ! ! A36 A(17,6,19) 47.3596 calculate D2E/DX2 analytically ! ! A37 A(3,8,5) 112.3818 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 110.7217 calculate D2E/DX2 analytically ! ! A39 A(3,8,10) 106.6863 calculate D2E/DX2 analytically ! ! A40 A(5,8,9) 111.6603 calculate D2E/DX2 analytically ! ! A41 A(5,8,10) 109.3551 calculate D2E/DX2 analytically ! ! A42 A(9,8,10) 105.6828 calculate D2E/DX2 analytically ! ! A43 A(8,9,15) 105.2831 calculate D2E/DX2 analytically ! ! A44 A(8,9,17) 109.306 calculate D2E/DX2 analytically ! ! A45 A(8,9,18) 122.2701 calculate D2E/DX2 analytically ! ! A46 A(17,9,18) 47.3487 calculate D2E/DX2 analytically ! ! A47 A(3,13,14) 107.1078 calculate D2E/DX2 analytically ! ! A48 A(3,13,15) 101.02 calculate D2E/DX2 analytically ! ! A49 A(4,13,11) 47.4182 calculate D2E/DX2 analytically ! ! A50 A(4,13,14) 89.663 calculate D2E/DX2 analytically ! ! A51 A(4,13,15) 130.9767 calculate D2E/DX2 analytically ! ! A52 A(11,13,14) 131.3745 calculate D2E/DX2 analytically ! ! A53 A(11,13,15) 91.8376 calculate D2E/DX2 analytically ! ! A54 A(11,13,20) 79.0663 calculate D2E/DX2 analytically ! ! A55 A(14,13,15) 106.9096 calculate D2E/DX2 analytically ! ! A56 A(14,13,20) 124.8161 calculate D2E/DX2 analytically ! ! A57 A(15,13,20) 118.0245 calculate D2E/DX2 analytically ! ! A58 A(1,14,12) 47.4162 calculate D2E/DX2 analytically ! ! A59 A(1,14,13) 89.6691 calculate D2E/DX2 analytically ! ! A60 A(1,14,16) 130.9694 calculate D2E/DX2 analytically ! ! A61 A(2,14,13) 107.1019 calculate D2E/DX2 analytically ! ! A62 A(2,14,16) 101.0062 calculate D2E/DX2 analytically ! ! A63 A(12,14,13) 131.3649 calculate D2E/DX2 analytically ! ! A64 A(12,14,16) 91.8167 calculate D2E/DX2 analytically ! ! A65 A(12,14,21) 79.0604 calculate D2E/DX2 analytically ! ! A66 A(13,14,16) 106.9158 calculate D2E/DX2 analytically ! ! A67 A(13,14,21) 124.807 calculate D2E/DX2 analytically ! ! A68 A(16,14,21) 118.0579 calculate D2E/DX2 analytically ! ! A69 A(9,15,13) 90.9454 calculate D2E/DX2 analytically ! ! A70 A(13,15,17) 108.2071 calculate D2E/DX2 analytically ! ! A71 A(13,15,18) 130.3525 calculate D2E/DX2 analytically ! ! A72 A(17,15,18) 121.4191 calculate D2E/DX2 analytically ! ! A73 A(6,16,14) 90.9478 calculate D2E/DX2 analytically ! ! A74 A(14,16,17) 108.2018 calculate D2E/DX2 analytically ! ! A75 A(14,16,19) 130.3625 calculate D2E/DX2 analytically ! ! A76 A(17,16,19) 121.4145 calculate D2E/DX2 analytically ! ! A77 A(6,17,9) 49.6754 calculate D2E/DX2 analytically ! ! A78 A(6,17,15) 104.6909 calculate D2E/DX2 analytically ! ! A79 A(9,17,16) 104.7076 calculate D2E/DX2 analytically ! ! A80 A(15,17,16) 109.1262 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -39.5527 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 171.3378 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,5) 153.7886 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,12) 4.6791 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0064 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,13) -46.6868 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) -65.1359 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,23) -166.632 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,3) 46.701 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,13) 0.0078 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,20) -18.4412 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,23) -119.9373 calculate D2E/DX2 analytically ! ! D13 D(21,1,4,3) 65.1626 calculate D2E/DX2 analytically ! ! D14 D(21,1,4,13) 18.4694 calculate D2E/DX2 analytically ! ! D15 D(21,1,4,20) 0.0204 calculate D2E/DX2 analytically ! ! D16 D(21,1,4,23) -101.4757 calculate D2E/DX2 analytically ! ! D17 D(22,1,4,3) 166.6635 calculate D2E/DX2 analytically ! ! D18 D(22,1,4,13) 119.9702 calculate D2E/DX2 analytically ! ! D19 D(22,1,4,20) 101.5212 calculate D2E/DX2 analytically ! ! D20 D(22,1,4,23) 0.0251 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,12) -154.5528 calculate D2E/DX2 analytically ! ! D22 D(4,1,14,13) -0.0152 calculate D2E/DX2 analytically ! ! D23 D(4,1,14,16) -112.3702 calculate D2E/DX2 analytically ! ! D24 D(22,1,14,12) 81.3203 calculate D2E/DX2 analytically ! ! D25 D(22,1,14,13) -124.1421 calculate D2E/DX2 analytically ! ! D26 D(22,1,14,16) 123.5028 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,6) 163.0498 calculate D2E/DX2 analytically ! ! D28 D(1,2,5,7) -82.4323 calculate D2E/DX2 analytically ! ! D29 D(1,2,5,8) 37.4123 calculate D2E/DX2 analytically ! ! D30 D(12,2,5,6) -46.8284 calculate D2E/DX2 analytically ! ! D31 D(12,2,5,7) 67.6895 calculate D2E/DX2 analytically ! ! D32 D(12,2,5,8) -172.4659 calculate D2E/DX2 analytically ! ! D33 D(14,2,5,6) 59.2946 calculate D2E/DX2 analytically ! ! D34 D(14,2,5,7) 173.8124 calculate D2E/DX2 analytically ! ! D35 D(14,2,5,8) -66.343 calculate D2E/DX2 analytically ! ! D36 D(21,2,5,6) 53.6016 calculate D2E/DX2 analytically ! ! D37 D(21,2,5,7) 168.1195 calculate D2E/DX2 analytically ! ! D38 D(21,2,5,8) -72.036 calculate D2E/DX2 analytically ! ! D39 D(5,2,14,13) 62.3629 calculate D2E/DX2 analytically ! ! D40 D(5,2,14,16) -49.351 calculate D2E/DX2 analytically ! ! D41 D(14,2,21,1) 110.3481 calculate D2E/DX2 analytically ! ! D42 D(8,3,4,1) 39.5576 calculate D2E/DX2 analytically ! ! D43 D(8,3,4,23) -153.8039 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,1) -171.289 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,23) -4.6506 calculate D2E/DX2 analytically ! ! D46 D(4,3,8,5) -37.4555 calculate D2E/DX2 analytically ! ! D47 D(4,3,8,9) -163.0867 calculate D2E/DX2 analytically ! ! D48 D(4,3,8,10) 82.387 calculate D2E/DX2 analytically ! ! D49 D(11,3,8,5) 172.3791 calculate D2E/DX2 analytically ! ! D50 D(11,3,8,9) 46.7478 calculate D2E/DX2 analytically ! ! D51 D(11,3,8,10) -67.7784 calculate D2E/DX2 analytically ! ! D52 D(13,3,8,5) 66.3061 calculate D2E/DX2 analytically ! ! D53 D(13,3,8,9) -59.3252 calculate D2E/DX2 analytically ! ! D54 D(13,3,8,10) -173.8514 calculate D2E/DX2 analytically ! ! D55 D(20,3,8,5) 72.0246 calculate D2E/DX2 analytically ! ! D56 D(20,3,8,9) -53.6067 calculate D2E/DX2 analytically ! ! D57 D(20,3,8,10) -168.133 calculate D2E/DX2 analytically ! ! D58 D(8,3,13,14) -62.3914 calculate D2E/DX2 analytically ! ! D59 D(8,3,13,15) 49.3233 calculate D2E/DX2 analytically ! ! D60 D(1,4,13,11) 154.5543 calculate D2E/DX2 analytically ! ! D61 D(1,4,13,14) -0.0152 calculate D2E/DX2 analytically ! ! D62 D(1,4,13,15) 112.3284 calculate D2E/DX2 analytically ! ! D63 D(23,4,13,11) -81.3309 calculate D2E/DX2 analytically ! ! D64 D(23,4,13,14) 124.0996 calculate D2E/DX2 analytically ! ! D65 D(23,4,13,15) -123.5568 calculate D2E/DX2 analytically ! ! D66 D(13,4,20,3) 58.0793 calculate D2E/DX2 analytically ! ! D67 D(2,5,6,16) -43.3106 calculate D2E/DX2 analytically ! ! D68 D(2,5,6,17) -74.2204 calculate D2E/DX2 analytically ! ! D69 D(2,5,6,19) -23.0733 calculate D2E/DX2 analytically ! ! D70 D(7,5,6,16) -158.4645 calculate D2E/DX2 analytically ! ! D71 D(7,5,6,17) 170.6257 calculate D2E/DX2 analytically ! ! D72 D(7,5,6,19) -138.2273 calculate D2E/DX2 analytically ! ! D73 D(8,5,6,16) 82.7327 calculate D2E/DX2 analytically ! ! D74 D(8,5,6,17) 51.8229 calculate D2E/DX2 analytically ! ! D75 D(8,5,6,19) 102.97 calculate D2E/DX2 analytically ! ! D76 D(2,5,8,3) 0.028 calculate D2E/DX2 analytically ! ! D77 D(2,5,8,9) 125.1467 calculate D2E/DX2 analytically ! ! D78 D(2,5,8,10) -118.252 calculate D2E/DX2 analytically ! ! D79 D(6,5,8,3) -125.0971 calculate D2E/DX2 analytically ! ! D80 D(6,5,8,9) 0.0216 calculate D2E/DX2 analytically ! ! D81 D(6,5,8,10) 116.6229 calculate D2E/DX2 analytically ! ! D82 D(7,5,8,3) 118.3126 calculate D2E/DX2 analytically ! ! D83 D(7,5,8,9) -116.5687 calculate D2E/DX2 analytically ! ! D84 D(7,5,8,10) 0.0326 calculate D2E/DX2 analytically ! ! D85 D(5,6,16,14) 5.8497 calculate D2E/DX2 analytically ! ! D86 D(5,6,17,9) -53.6055 calculate D2E/DX2 analytically ! ! D87 D(5,6,17,15) -17.4014 calculate D2E/DX2 analytically ! ! D88 D(19,6,17,9) -170.0862 calculate D2E/DX2 analytically ! ! D89 D(19,6,17,15) -133.8821 calculate D2E/DX2 analytically ! ! D90 D(3,8,9,15) 43.3522 calculate D2E/DX2 analytically ! ! D91 D(3,8,9,17) 74.2405 calculate D2E/DX2 analytically ! ! D92 D(3,8,9,18) 23.1319 calculate D2E/DX2 analytically ! ! D93 D(5,8,9,15) -82.6831 calculate D2E/DX2 analytically ! ! D94 D(5,8,9,17) -51.7948 calculate D2E/DX2 analytically ! ! D95 D(5,8,9,18) -102.9034 calculate D2E/DX2 analytically ! ! D96 D(10,8,9,15) 158.5076 calculate D2E/DX2 analytically ! ! D97 D(10,8,9,17) -170.6041 calculate D2E/DX2 analytically ! ! D98 D(10,8,9,18) 138.2873 calculate D2E/DX2 analytically ! ! D99 D(8,9,15,13) -5.9099 calculate D2E/DX2 analytically ! ! D100 D(8,9,17,6) 53.5966 calculate D2E/DX2 analytically ! ! D101 D(8,9,17,16) 17.3609 calculate D2E/DX2 analytically ! ! D102 D(18,9,17,6) 170.1141 calculate D2E/DX2 analytically ! ! D103 D(18,9,17,16) 133.8783 calculate D2E/DX2 analytically ! ! D104 D(3,13,14,1) -25.5043 calculate D2E/DX2 analytically ! ! D105 D(3,13,14,2) 0.0193 calculate D2E/DX2 analytically ! ! D106 D(3,13,14,12) -0.558 calculate D2E/DX2 analytically ! ! D107 D(3,13,14,16) 107.6183 calculate D2E/DX2 analytically ! ! D108 D(3,13,14,21) -108.267 calculate D2E/DX2 analytically ! ! D109 D(4,13,14,1) 0.0076 calculate D2E/DX2 analytically ! ! D110 D(4,13,14,2) 25.5312 calculate D2E/DX2 analytically ! ! D111 D(4,13,14,12) 24.954 calculate D2E/DX2 analytically ! ! D112 D(4,13,14,16) 133.1302 calculate D2E/DX2 analytically ! ! D113 D(4,13,14,21) -82.7551 calculate D2E/DX2 analytically ! ! D114 D(11,13,14,1) -24.9123 calculate D2E/DX2 analytically ! ! D115 D(11,13,14,2) 0.6113 calculate D2E/DX2 analytically ! ! D116 D(11,13,14,12) 0.0341 calculate D2E/DX2 analytically ! ! D117 D(11,13,14,16) 108.2103 calculate D2E/DX2 analytically ! ! D118 D(11,13,14,21) -107.675 calculate D2E/DX2 analytically ! ! D119 D(15,13,14,1) -133.1187 calculate D2E/DX2 analytically ! ! D120 D(15,13,14,2) -107.5951 calculate D2E/DX2 analytically ! ! D121 D(15,13,14,12) -108.1723 calculate D2E/DX2 analytically ! ! D122 D(15,13,14,16) 0.0039 calculate D2E/DX2 analytically ! ! D123 D(15,13,14,21) 144.1186 calculate D2E/DX2 analytically ! ! D124 D(20,13,14,1) 82.827 calculate D2E/DX2 analytically ! ! D125 D(20,13,14,2) 108.3506 calculate D2E/DX2 analytically ! ! D126 D(20,13,14,12) 107.7733 calculate D2E/DX2 analytically ! ! D127 D(20,13,14,16) -144.0505 calculate D2E/DX2 analytically ! ! D128 D(20,13,14,21) 0.0642 calculate D2E/DX2 analytically ! ! D129 D(3,13,15,9) -21.1495 calculate D2E/DX2 analytically ! ! D130 D(3,13,15,17) -107.0428 calculate D2E/DX2 analytically ! ! D131 D(3,13,15,18) 71.2638 calculate D2E/DX2 analytically ! ! D132 D(4,13,15,9) -14.1106 calculate D2E/DX2 analytically ! ! D133 D(4,13,15,17) -100.004 calculate D2E/DX2 analytically ! ! D134 D(4,13,15,18) 78.3027 calculate D2E/DX2 analytically ! ! D135 D(11,13,15,9) -43.7868 calculate D2E/DX2 analytically ! ! D136 D(11,13,15,17) -129.6802 calculate D2E/DX2 analytically ! ! D137 D(11,13,15,18) 48.6265 calculate D2E/DX2 analytically ! ! D138 D(14,13,15,9) 90.7169 calculate D2E/DX2 analytically ! ! D139 D(14,13,15,17) 4.8235 calculate D2E/DX2 analytically ! ! D140 D(14,13,15,18) -176.8698 calculate D2E/DX2 analytically ! ! D141 D(20,13,15,9) -122.3726 calculate D2E/DX2 analytically ! ! D142 D(20,13,15,17) 151.734 calculate D2E/DX2 analytically ! ! D143 D(20,13,15,18) -29.9593 calculate D2E/DX2 analytically ! ! D144 D(1,14,16,6) 14.1643 calculate D2E/DX2 analytically ! ! D145 D(1,14,16,17) 100.0086 calculate D2E/DX2 analytically ! ! D146 D(1,14,16,19) -78.299 calculate D2E/DX2 analytically ! ! D147 D(2,14,16,6) 21.1824 calculate D2E/DX2 analytically ! ! D148 D(2,14,16,17) 107.0267 calculate D2E/DX2 analytically ! ! D149 D(2,14,16,19) -71.2808 calculate D2E/DX2 analytically ! ! D150 D(12,14,16,6) 43.8118 calculate D2E/DX2 analytically ! ! D151 D(12,14,16,17) 129.6561 calculate D2E/DX2 analytically ! ! D152 D(12,14,16,19) -48.6515 calculate D2E/DX2 analytically ! ! D153 D(13,14,16,6) -90.6739 calculate D2E/DX2 analytically ! ! D154 D(13,14,16,17) -4.8296 calculate D2E/DX2 analytically ! ! D155 D(13,14,16,19) 176.8628 calculate D2E/DX2 analytically ! ! D156 D(21,14,16,6) 122.3771 calculate D2E/DX2 analytically ! ! D157 D(21,14,16,17) -151.7786 calculate D2E/DX2 analytically ! ! D158 D(21,14,16,19) 29.9138 calculate D2E/DX2 analytically ! ! D159 D(13,15,17,6) 59.6788 calculate D2E/DX2 analytically ! ! D160 D(13,15,17,16) -7.9798 calculate D2E/DX2 analytically ! ! D161 D(18,15,17,6) -118.809 calculate D2E/DX2 analytically ! ! D162 D(18,15,17,16) 173.5324 calculate D2E/DX2 analytically ! ! D163 D(14,16,17,9) -59.6494 calculate D2E/DX2 analytically ! ! D164 D(14,16,17,15) 7.9818 calculate D2E/DX2 analytically ! ! D165 D(19,16,17,9) 118.8396 calculate D2E/DX2 analytically ! ! D166 D(19,16,17,15) -173.5292 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 -2.345978 0.694237 -0.691567 2 6 0 -1.371905 1.356900 0.083888 3 6 0 -1.372635 -1.356630 0.083096 4 6 0 -2.346283 -0.693081 -0.692008 5 6 0 -1.032401 0.778602 1.444962 6 1 0 -0.084037 1.181723 1.811070 7 1 0 -1.798143 1.142590 2.141994 8 6 0 -1.033188 -0.779286 1.444661 9 1 0 -0.085372 -1.183478 1.810970 10 1 0 -1.799688 -1.142799 2.141112 11 1 0 -1.263516 -2.434096 -0.014101 12 1 0 -1.263032 2.434881 -0.012270 13 6 0 0.377203 -0.709633 -1.082879 14 6 0 0.377408 0.709758 -1.082792 15 6 0 1.483501 -1.140855 -0.196338 16 6 0 1.483836 1.140696 -0.196317 17 8 0 2.041164 -0.000220 0.393790 18 8 0 1.888079 -2.242358 0.063831 19 8 0 1.888842 2.241925 0.063905 20 1 0 0.142082 -1.327084 -1.939236 21 1 0 0.141479 1.327242 -1.938906 22 1 0 -2.925763 1.243251 -1.429981 23 1 0 -2.926036 -1.241249 -1.431089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410415 0.000000 3 C 2.398657 2.713530 0.000000 4 C 1.387318 2.398718 1.410345 0.000000 5 C 2.509454 1.517305 2.555319 2.908398 0.000000 6 H 3.408403 2.161585 3.330107 3.859799 1.093589 7 H 2.920653 2.112678 3.265918 3.420777 1.097589 8 C 2.908291 2.555332 1.517369 2.509383 1.557888 9 H 3.859902 3.330390 2.161614 3.408388 2.209204 10 H 3.420118 3.265527 2.112706 2.920202 2.182919 11 H 3.378928 3.793811 1.087330 2.159416 3.536058 12 H 2.159643 1.087724 3.794293 3.379293 2.218102 13 C 3.088639 2.948098 2.200008 2.751441 3.254506 14 C 2.751387 2.200007 2.948204 3.088553 2.895141 15 C 4.275245 3.804031 2.877873 3.887600 3.564820 16 C 3.887425 2.877589 3.804489 4.275308 3.025947 17 O 4.572448 3.686035 3.686516 4.572604 3.340408 18 O 5.207826 4.856187 3.378926 4.571802 4.423000 19 O 4.571627 3.378778 4.856665 5.207874 3.547153 20 H 3.439892 3.686320 2.526869 2.854733 4.155252 21 H 2.853768 2.526441 3.685675 3.438811 3.623474 22 H 1.087576 2.172370 3.385408 2.151693 3.473617 23 H 2.151619 3.385389 2.172354 1.087586 3.992157 6 7 8 9 10 6 H 0.000000 7 H 1.746196 0.000000 8 C 2.209231 2.182896 0.000000 9 H 2.365201 2.907534 1.093576 0.000000 10 H 2.907884 2.285390 1.097592 1.746290 0.000000 11 H 4.218598 4.210375 2.217980 2.506582 2.569021 12 H 2.506991 2.568504 3.536431 4.219432 4.210089 13 C 3.487823 4.308441 2.895257 2.968647 3.914154 14 C 2.968185 3.914027 3.255004 3.488892 4.308744 15 C 3.446916 4.631534 3.026109 2.548032 4.030261 16 C 2.547452 4.029775 3.565747 3.448681 4.632435 17 O 2.814632 4.370642 3.341095 2.816142 4.371586 18 O 4.320465 5.418936 3.546981 2.840463 4.373071 19 O 2.840575 4.372739 4.424078 4.322400 5.420000 20 H 4.517747 5.149777 3.623824 3.759841 4.522574 21 H 3.759568 4.522165 4.155217 4.518489 5.149347 22 H 4.310870 3.747088 3.992000 4.945766 4.440043 23 H 4.945639 4.440918 3.473647 4.310876 3.746862 11 12 13 14 15 11 H 0.000000 12 H 4.868977 0.000000 13 C 2.609218 3.704665 0.000000 14 C 3.703856 2.610194 1.419391 0.000000 15 C 3.041675 4.512562 1.481824 2.331097 0.000000 16 C 4.512237 3.042051 2.331168 1.481799 2.281551 17 O 4.124444 4.124599 2.335077 2.335048 1.400103 18 O 3.158384 5.640200 2.438634 3.508826 1.201948 19 O 5.639913 3.158693 3.508826 2.438623 3.416903 20 H 2.628179 4.454203 1.081608 2.222071 2.207211 21 H 4.452701 2.628962 2.221983 1.081610 3.305914 22 H 4.276758 2.488887 3.852768 3.363940 5.162116 23 H 2.488918 4.276980 3.363815 3.852335 4.580252 16 17 18 19 20 16 C 0.000000 17 O 1.400189 0.000000 18 O 3.417037 2.271451 0.000000 19 O 1.201853 2.271396 4.484283 0.000000 20 H 3.305754 3.287870 2.810429 4.449895 0.000000 21 H 2.207564 3.288226 4.450125 2.810903 2.654326 22 H 4.580066 5.435322 6.128133 5.139014 4.034555 23 H 5.161908 5.435385 5.139330 6.127851 3.111098 21 22 23 21 H 0.000000 22 H 3.110311 0.000000 23 H 4.032948 2.484500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.345978 -0.694236 -0.691567 2 6 0 1.371905 -1.356900 0.083888 3 6 0 1.372635 1.356630 0.083096 4 6 0 2.346283 0.693082 -0.692008 5 6 0 1.032401 -0.778602 1.444962 6 1 0 0.084037 -1.181723 1.811070 7 1 0 1.798143 -1.142589 2.141994 8 6 0 1.033188 0.779286 1.444661 9 1 0 0.085372 1.183478 1.810970 10 1 0 1.799688 1.142800 2.141112 11 1 0 1.263515 2.434096 -0.014101 12 1 0 1.263033 -2.434881 -0.012270 13 6 0 -0.377203 0.709633 -1.082879 14 6 0 -0.377408 -0.709758 -1.082792 15 6 0 -1.483501 1.140855 -0.196338 16 6 0 -1.483836 -1.140696 -0.196317 17 8 0 -2.041164 0.000220 0.393790 18 8 0 -1.888080 2.242358 0.063831 19 8 0 -1.888841 -2.241925 0.063905 20 1 0 -0.142082 1.327084 -1.939236 21 1 0 -0.141479 -1.327242 -1.938906 22 1 0 2.925763 -1.243250 -1.429981 23 1 0 2.926036 1.241250 -1.431089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2048076 0.8607635 0.6609414 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.4530743970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681034346 A.U. after 15 cycles Convg = 0.3931D-08 -V/T = 2.0093 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.10D-10 1.39D-07 XBig12= 2.35D-01 1.70D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-10 1.39D-07 XBig12= 5.18D-02 5.24D-02. 66 vectors produced by pass 2 Test12= 1.10D-10 1.39D-07 XBig12= 1.77D-04 1.88D-03. 66 vectors produced by pass 3 Test12= 1.10D-10 1.39D-07 XBig12= 3.63D-07 1.05D-04. 48 vectors produced by pass 4 Test12= 1.10D-10 1.39D-07 XBig12= 5.12D-10 3.10D-06. Inverted reduced A of dimension 312 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) (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) (A) (A) (A) (A) (A) (A) (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 -- -19.20345 -19.15038 -19.15036 -10.32664 -10.32661 Alpha occ. eigenvalues -- -10.23465 -10.23461 -10.22585 -10.22539 -10.21164 Alpha occ. eigenvalues -- -10.21105 -10.20942 -10.20924 -1.12428 -1.06094 Alpha occ. eigenvalues -- -1.02181 -0.87160 -0.81236 -0.76864 -0.76716 Alpha occ. eigenvalues -- -0.68524 -0.63605 -0.62339 -0.61575 -0.56809 Alpha occ. eigenvalues -- -0.53436 -0.50768 -0.50465 -0.48642 -0.45928 Alpha occ. eigenvalues -- -0.45472 -0.44041 -0.43752 -0.43397 -0.42730 Alpha occ. eigenvalues -- -0.42043 -0.40716 -0.39077 -0.37186 -0.37098 Alpha occ. eigenvalues -- -0.35339 -0.34527 -0.31860 -0.29863 -0.27433 Alpha occ. eigenvalues -- -0.26073 -0.24746 Alpha virt. eigenvalues -- -0.07304 -0.04952 0.02790 0.04642 0.07169 Alpha virt. eigenvalues -- 0.09797 0.09944 0.11306 0.12356 0.12461 Alpha virt. eigenvalues -- 0.14910 0.15086 0.17250 0.17466 0.18509 Alpha virt. eigenvalues -- 0.19482 0.20840 0.21312 0.22616 0.24316 Alpha virt. eigenvalues -- 0.26981 0.27416 0.32150 0.32850 0.37993 Alpha virt. eigenvalues -- 0.39936 0.42220 0.43477 0.45612 0.46639 Alpha virt. eigenvalues -- 0.49795 0.51391 0.52575 0.53856 0.54491 Alpha virt. eigenvalues -- 0.55196 0.57547 0.58749 0.59991 0.60365 Alpha virt. eigenvalues -- 0.61499 0.63596 0.64190 0.65040 0.68063 Alpha virt. eigenvalues -- 0.69666 0.70081 0.73860 0.75896 0.76548 Alpha virt. eigenvalues -- 0.77633 0.79471 0.80255 0.81156 0.82147 Alpha virt. eigenvalues -- 0.82486 0.83812 0.83994 0.85134 0.85947 Alpha virt. eigenvalues -- 0.86079 0.88574 0.89196 0.90720 0.93246 Alpha virt. eigenvalues -- 0.94649 0.97609 0.98425 1.00437 1.00538 Alpha virt. eigenvalues -- 1.03789 1.07033 1.07656 1.09887 1.10321 Alpha virt. eigenvalues -- 1.14351 1.15866 1.18581 1.21296 1.22402 Alpha virt. eigenvalues -- 1.23597 1.28644 1.33819 1.35949 1.39105 Alpha virt. eigenvalues -- 1.40532 1.42279 1.44332 1.47207 1.47375 Alpha virt. eigenvalues -- 1.48662 1.50803 1.53508 1.59851 1.63031 Alpha virt. eigenvalues -- 1.69303 1.70366 1.72256 1.74120 1.75485 Alpha virt. eigenvalues -- 1.77285 1.78443 1.80600 1.81561 1.83092 Alpha virt. eigenvalues -- 1.84901 1.85190 1.85399 1.88649 1.89950 Alpha virt. eigenvalues -- 1.94429 1.95489 1.96453 1.98964 1.99341 Alpha virt. eigenvalues -- 2.03004 2.03190 2.06799 2.09870 2.12506 Alpha virt. eigenvalues -- 2.14618 2.15067 2.23497 2.23515 2.24320 Alpha virt. eigenvalues -- 2.25701 2.27937 2.29155 2.32828 2.35585 Alpha virt. eigenvalues -- 2.36296 2.40224 2.41121 2.45103 2.49966 Alpha virt. eigenvalues -- 2.52307 2.56097 2.56345 2.62351 2.63978 Alpha virt. eigenvalues -- 2.65350 2.66194 2.67493 2.69514 2.70458 Alpha virt. eigenvalues -- 2.72211 2.81284 2.82177 2.88366 2.90023 Alpha virt. eigenvalues -- 2.99721 3.01621 3.06892 3.14353 3.23514 Alpha virt. eigenvalues -- 4.04882 4.10775 4.12364 4.20461 4.27305 Alpha virt. eigenvalues -- 4.29812 4.37702 4.40471 4.49144 4.55441 Alpha virt. eigenvalues -- 4.60192 4.75726 4.97167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902204 0.503032 -0.039890 0.548422 -0.032005 0.003827 2 C 0.503032 4.983475 -0.022198 -0.039885 0.381375 -0.031579 3 C -0.039890 -0.022198 4.983342 0.503055 -0.034564 0.001434 4 C 0.548422 -0.039885 0.503055 4.902135 -0.028758 0.000726 5 C -0.032005 0.381375 -0.034564 -0.028758 5.077877 0.361662 6 H 0.003827 -0.031579 0.001434 0.000726 0.361662 0.544960 7 H -0.006080 -0.038068 0.001803 0.001916 0.376141 -0.035928 8 C -0.028749 -0.034577 0.381393 -0.031993 0.323488 -0.026410 9 H 0.000725 0.001438 -0.031562 0.003829 -0.026413 -0.008506 10 H 0.001919 0.001801 -0.038083 -0.006087 -0.032928 0.003820 11 H 0.006618 0.000240 0.365234 -0.038443 0.004896 -0.000129 12 H -0.038432 0.365197 0.000240 0.006614 -0.044262 -0.000824 13 C -0.029715 -0.017929 0.137982 -0.014687 -0.011522 0.001174 14 C -0.014694 0.137970 -0.017919 -0.029722 -0.008078 -0.008721 15 C 0.000543 -0.000060 -0.003604 0.000952 0.000686 -0.000224 16 C 0.000950 -0.003605 -0.000057 0.000544 -0.004758 0.008053 17 O -0.000017 -0.001498 -0.001494 -0.000017 0.001478 -0.000086 18 O 0.000001 0.000010 -0.000721 0.000154 0.000030 -0.000016 19 O 0.000154 -0.000720 0.000009 0.000001 -0.003410 0.003867 20 H 0.000058 0.001154 -0.011921 -0.004822 0.000099 -0.000023 21 H -0.004822 -0.011928 0.001155 0.000058 0.001096 0.000169 22 H 0.370776 -0.048822 0.005557 -0.047366 0.004916 -0.000165 23 H -0.047378 0.005557 -0.048832 0.370781 -0.000152 0.000013 7 8 9 10 11 12 1 C -0.006080 -0.028749 0.000725 0.001919 0.006618 -0.038432 2 C -0.038068 -0.034577 0.001438 0.001801 0.000240 0.365197 3 C 0.001803 0.381393 -0.031562 -0.038083 0.365234 0.000240 4 C 0.001916 -0.031993 0.003829 -0.006087 -0.038443 0.006614 5 C 0.376141 0.323488 -0.026413 -0.032928 0.004896 -0.044262 6 H -0.035928 -0.026410 -0.008506 0.003820 -0.000129 -0.000824 7 H 0.573850 -0.032924 0.003816 -0.011836 -0.000107 -0.001146 8 C -0.032924 5.077808 0.361673 0.376152 -0.044271 0.004894 9 H 0.003816 0.361673 0.544927 -0.035917 -0.000831 -0.000128 10 H -0.011836 0.376152 -0.035917 0.573842 -0.001137 -0.000107 11 H -0.000107 -0.044271 -0.000831 -0.001137 0.562892 -0.000005 12 H -0.001146 0.004894 -0.000128 -0.000107 -0.000005 0.562957 13 C 0.000148 -0.008069 -0.008701 0.002346 -0.015392 0.001544 14 C 0.002347 -0.011524 0.001170 0.000148 0.001548 -0.015371 15 C -0.000061 -0.004757 0.008047 0.000192 -0.000384 -0.000007 16 C 0.000192 0.000688 -0.000224 -0.000061 -0.000007 -0.000383 17 O 0.000037 0.001476 -0.000095 0.000037 0.000044 0.000044 18 O -0.000001 -0.003412 0.003875 -0.000028 0.002318 0.000000 19 O -0.000028 0.000031 -0.000016 -0.000001 0.000000 0.002313 20 H 0.000006 0.001094 0.000169 -0.000043 -0.000778 -0.000042 21 H -0.000043 0.000099 -0.000022 0.000006 -0.000042 -0.000776 22 H -0.000009 -0.000152 0.000013 -0.000005 -0.000121 -0.006474 23 H -0.000005 0.004916 -0.000165 -0.000009 -0.006475 -0.000121 13 14 15 16 17 18 1 C -0.029715 -0.014694 0.000543 0.000950 -0.000017 0.000001 2 C -0.017929 0.137970 -0.000060 -0.003605 -0.001498 0.000010 3 C 0.137982 -0.017919 -0.003604 -0.000057 -0.001494 -0.000721 4 C -0.014687 -0.029722 0.000952 0.000544 -0.000017 0.000154 5 C -0.011522 -0.008078 0.000686 -0.004758 0.001478 0.000030 6 H 0.001174 -0.008721 -0.000224 0.008053 -0.000086 -0.000016 7 H 0.000148 0.002347 -0.000061 0.000192 0.000037 -0.000001 8 C -0.008069 -0.011524 -0.004757 0.000688 0.001476 -0.003412 9 H -0.008701 0.001170 0.008047 -0.000224 -0.000095 0.003875 10 H 0.002346 0.000148 0.000192 -0.000061 0.000037 -0.000028 11 H -0.015392 0.001548 -0.000384 -0.000007 0.000044 0.002318 12 H 0.001544 -0.015371 -0.000007 -0.000383 0.000044 0.000000 13 C 5.409424 0.327979 0.322355 -0.031652 -0.097879 -0.074512 14 C 0.327979 5.409350 -0.031664 0.322352 -0.097848 0.003738 15 C 0.322355 -0.031664 4.326717 -0.021164 0.208408 0.593143 16 C -0.031652 0.322352 -0.021164 4.326642 0.208315 0.000012 17 O -0.097879 -0.097848 0.208408 0.208315 8.374002 -0.064116 18 O -0.074512 0.003738 0.593143 0.000012 -0.064116 7.996630 19 O 0.003739 -0.074503 0.000009 0.593281 -0.064128 -0.000031 20 H 0.365081 -0.031177 -0.029120 0.003938 0.002659 0.000171 21 H -0.031191 0.365085 0.003940 -0.029104 0.002658 -0.000032 22 H -0.000156 0.001199 0.000006 -0.000031 0.000000 0.000000 23 H 0.001203 -0.000157 -0.000031 0.000006 0.000000 -0.000001 19 20 21 22 23 1 C 0.000154 0.000058 -0.004822 0.370776 -0.047378 2 C -0.000720 0.001154 -0.011928 -0.048822 0.005557 3 C 0.000009 -0.011921 0.001155 0.005557 -0.048832 4 C 0.000001 -0.004822 0.000058 -0.047366 0.370781 5 C -0.003410 0.000099 0.001096 0.004916 -0.000152 6 H 0.003867 -0.000023 0.000169 -0.000165 0.000013 7 H -0.000028 0.000006 -0.000043 -0.000009 -0.000005 8 C 0.000031 0.001094 0.000099 -0.000152 0.004916 9 H -0.000016 0.000169 -0.000022 0.000013 -0.000165 10 H -0.000001 -0.000043 0.000006 -0.000005 -0.000009 11 H 0.000000 -0.000778 -0.000042 -0.000121 -0.006475 12 H 0.002313 -0.000042 -0.000776 -0.006474 -0.000121 13 C 0.003739 0.365081 -0.031191 -0.000156 0.001203 14 C -0.074503 -0.031177 0.365085 0.001199 -0.000157 15 C 0.000009 -0.029120 0.003940 0.000006 -0.000031 16 C 0.593281 0.003938 -0.029104 -0.000031 0.000006 17 O -0.064128 0.002659 0.002658 0.000000 0.000000 18 O -0.000031 0.000171 -0.000032 0.000000 -0.000001 19 O 7.996413 -0.000032 0.000168 -0.000001 0.000000 20 H -0.000032 0.529753 -0.003098 0.000006 0.000659 21 H 0.000168 -0.003098 0.529759 0.000661 0.000006 22 H -0.000001 0.000006 0.000661 0.583239 -0.006990 23 H 0.000000 0.000659 0.000006 -0.006990 0.583266 Mulliken atomic charges: 1 1 C -0.097447 2 C -0.130379 3 C -0.130357 4 C -0.097406 5 C -0.306894 6 H 0.182907 7 H 0.165978 8 C -0.306875 9 H 0.182899 10 H 0.165978 11 H 0.164331 12 H 0.164276 13 C -0.231568 14 C -0.231509 15 C 0.626077 16 C 0.626071 17 O -0.471982 18 O -0.457213 19 O -0.457118 20 H 0.176208 21 H 0.176196 22 H 0.143918 23 H 0.143908 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046472 2 C 0.033896 3 C 0.033974 4 C 0.046501 5 C 0.041992 8 C 0.042002 13 C -0.055361 14 C -0.055312 15 C 0.626077 16 C 0.626071 17 O -0.471982 18 O -0.457213 19 O -0.457118 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.435619 2 C -0.669322 3 C -0.668893 4 C -0.435471 5 C -0.894672 6 H 0.344448 7 H 0.599864 8 C -0.894831 9 H 0.344554 10 H 0.599889 11 H 0.513131 12 H 0.513406 13 C -0.594508 14 C -0.594357 15 C -0.360227 16 C -0.360555 17 O -0.178420 18 O 0.392860 19 O 0.393254 20 H 0.552729 21 H 0.552586 22 H 0.640125 23 H 0.640027 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.204506 2 C -0.155915 3 C -0.155762 4 C 0.204556 5 C 0.049641 6 H 0.000000 7 H 0.000000 8 C 0.049612 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.041779 14 C -0.041771 15 C -0.360227 16 C -0.360555 17 O -0.178420 18 O 0.392860 19 O 0.393254 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1893.4743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4219 Y= -0.0014 Z= -1.5779 Tot= 5.6469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.2636 YY= -81.9281 ZZ= -68.5649 XY= -0.0007 XZ= 1.8212 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0114 YY= -4.6759 ZZ= 8.6873 XY= -0.0007 XZ= 1.8212 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9256 YYY= -0.0156 ZZZ= 0.6483 XYY= 27.6889 XXY= 0.0023 XXZ= -10.8388 XZZ= -1.2602 YZZ= 0.0026 YYZ= -3.7436 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1247.2464 YYYY= -844.1501 ZZZZ= -405.1778 XXXY= -0.0191 XXXZ= -9.0860 YYYX= 0.0015 YYYZ= -0.0071 ZZZX= -2.8167 ZZZY= -0.0085 XXYY= -373.9171 XXZZ= -253.0824 YYZZ= -188.3320 XXYZ= 0.0058 YYXZ= -1.3942 ZZXY= -0.0007 N-N= 8.154530743970D+02 E-N=-3.058203072191D+03 KE= 6.070281181655D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 228.182 0.004 233.603 -2.222 -0.015 132.920 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 0.000004254 0.000043274 0.000009282 2 6 0.008390243 -0.002989581 -0.005617881 3 6 0.008464947 0.003227129 -0.005576492 4 6 -0.000011830 -0.000017161 -0.000062432 5 6 0.000006502 -0.000017949 -0.000014804 6 1 -0.000000293 -0.000001798 0.000007087 7 1 -0.000005469 0.000007593 -0.000001393 8 6 0.000001336 0.000013491 -0.000063015 9 1 0.000002886 -0.000003590 0.000010480 10 1 0.000003366 -0.000009311 0.000001427 11 1 -0.000021511 -0.000115113 0.000002205 12 1 -0.000002546 -0.000149389 -0.000001527 13 6 -0.008360836 -0.003186215 0.005698963 14 6 -0.008429693 0.003186876 0.005673349 15 6 0.000020412 -0.000048871 0.000011336 16 6 -0.000001393 -0.000082405 -0.000026766 17 8 -0.000034423 0.000005256 0.000008624 18 8 -0.000008240 0.000073652 -0.000004636 19 8 0.000027623 0.000057938 0.000021118 20 1 -0.000055568 0.000019918 -0.000041951 21 1 0.000005117 -0.000005980 -0.000033696 22 1 0.000005780 0.000002445 -0.000006585 23 1 -0.000000662 -0.000010209 0.000007307 ------------------------------------------------------------------- Cartesian Forces: Max 0.008464947 RMS 0.002553979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003328165 RMS 0.000497705 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01641 0.00042 0.00045 0.00141 0.00246 Eigenvalues --- 0.00431 0.00443 0.00691 0.00737 0.00857 Eigenvalues --- 0.00882 0.01042 0.01062 0.01232 0.01412 Eigenvalues --- 0.01495 0.01560 0.01683 0.02063 0.02217 Eigenvalues --- 0.02354 0.02399 0.02841 0.03270 0.03335 Eigenvalues --- 0.03600 0.03848 0.03877 0.04008 0.04296 Eigenvalues --- 0.04473 0.05279 0.05971 0.06640 0.07592 Eigenvalues --- 0.08558 0.10343 0.10561 0.10873 0.11598 Eigenvalues --- 0.15088 0.17429 0.17751 0.19628 0.20914 Eigenvalues --- 0.21774 0.24379 0.25998 0.26881 0.27242 Eigenvalues --- 0.27560 0.28580 0.29614 0.29697 0.31995 Eigenvalues --- 0.32898 0.32971 0.33298 0.35839 0.35898 Eigenvalues --- 0.42936 0.74342 0.75302 Eigenvectors required to have negative eigenvalues: R8 R13 R30 R29 R14 1 0.36915 0.36723 0.24373 0.24129 0.19541 R9 R3 R15 D123 D127 1 0.19409 0.15869 0.15793 0.12788 -0.12758 RFO step: Lambda0=3.122300321D-03 Lambda=-5.01293673D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.01351867 RMS(Int)= 0.00047869 Iteration 2 RMS(Cart)= 0.00037484 RMS(Int)= 0.00030760 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00030760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66530 0.00053 0.00000 -0.02876 -0.02879 2.63651 R2 2.62165 -0.00050 0.00000 0.02203 0.02236 2.64401 R3 5.19937 -0.00163 0.00000 0.02943 0.02949 5.22886 R4 5.39284 -0.00061 0.00000 -0.04873 -0.04824 5.34460 R5 2.05522 0.00000 0.00000 0.00021 0.00021 2.05543 R6 2.86729 0.00024 0.00000 -0.00466 -0.00475 2.86254 R7 2.05550 0.00059 0.00000 -0.00032 -0.00022 2.05528 R8 4.15741 -0.00332 0.00000 0.12169 0.12122 4.27863 R9 4.77428 -0.00179 0.00000 0.02715 0.02694 4.80123 R10 2.66517 0.00057 0.00000 -0.02851 -0.02856 2.63661 R11 2.86741 0.00024 0.00000 -0.00468 -0.00477 2.86264 R12 2.05476 0.00076 0.00000 0.00041 0.00050 2.05526 R13 4.15741 -0.00333 0.00000 0.11952 0.11908 4.27649 R14 4.77509 -0.00184 0.00000 0.02483 0.02461 4.79970 R15 5.19947 -0.00163 0.00000 0.02838 0.02844 5.22791 R16 5.39466 -0.00059 0.00000 -0.05048 -0.04999 5.34467 R17 2.05524 0.00000 0.00000 0.00020 0.00020 2.05543 R18 2.06658 -0.00055 0.00000 -0.00047 -0.00043 2.06615 R19 2.07414 0.00000 0.00000 0.00056 0.00056 2.07470 R20 2.94398 -0.00026 0.00000 0.00043 0.00042 2.94441 R21 4.81399 -0.00077 0.00000 -0.03375 -0.03354 4.78044 R22 5.31888 -0.00044 0.00000 -0.04523 -0.04505 5.27384 R23 5.36791 -0.00016 0.00000 -0.05069 -0.05070 5.31721 R24 2.06656 -0.00055 0.00000 -0.00045 -0.00041 2.06615 R25 2.07415 0.00000 0.00000 0.00054 0.00054 2.07469 R26 4.81508 -0.00077 0.00000 -0.03458 -0.03437 4.78071 R27 5.32174 -0.00043 0.00000 -0.04685 -0.04667 5.27507 R28 5.36770 -0.00019 0.00000 -0.05078 -0.05079 5.31691 R29 4.93071 -0.00170 0.00000 0.08265 0.08226 5.01297 R30 4.93255 -0.00180 0.00000 0.08307 0.08268 5.01523 R31 2.68226 0.00079 0.00000 -0.03172 -0.03179 2.65047 R32 2.80024 0.00022 0.00000 -0.00442 -0.00429 2.79595 R33 2.04394 0.00102 0.00000 -0.00217 -0.00196 2.04198 R34 2.80019 0.00021 0.00000 -0.00459 -0.00445 2.79574 R35 2.04395 0.00102 0.00000 -0.00219 -0.00197 2.04198 R36 2.64581 0.00019 0.00000 0.00033 0.00000 2.64582 R37 2.27135 0.00002 0.00000 0.00046 0.00043 2.27178 R38 2.64597 0.00018 0.00000 0.00035 0.00002 2.64600 R39 2.27117 0.00013 0.00000 0.00064 0.00061 2.27179 A1 2.06027 -0.00018 0.00000 0.00690 0.00665 2.06692 A2 2.09936 0.00014 0.00000 -0.00178 -0.00095 2.09841 A3 1.57661 0.00012 0.00000 -0.00545 -0.00546 1.57115 A4 1.79452 0.00022 0.00000 0.00373 0.00333 1.79785 A5 2.09957 -0.00004 0.00000 -0.00984 -0.01065 2.08892 A6 2.01339 0.00025 0.00000 -0.04281 -0.04334 1.97005 A7 1.62676 -0.00002 0.00000 -0.04419 -0.04398 1.58279 A8 2.05856 -0.00017 0.00000 0.02006 0.01915 2.07771 A9 2.07847 -0.00026 0.00000 0.00840 0.00779 2.08626 A10 2.02042 -0.00020 0.00000 0.00516 0.00438 2.02480 A11 1.75756 0.00025 0.00000 -0.02051 -0.02025 1.73730 A12 2.18916 0.00063 0.00000 -0.02251 -0.02265 2.16651 A13 1.45141 0.00020 0.00000 -0.01474 -0.01434 1.43707 A14 2.05847 -0.00020 0.00000 0.01988 0.01899 2.07746 A15 2.07873 -0.00022 0.00000 0.00810 0.00753 2.08626 A16 2.02061 -0.00021 0.00000 0.00489 0.00414 2.02475 A17 1.75762 0.00025 0.00000 -0.02014 -0.01989 1.73772 A18 2.18904 0.00063 0.00000 -0.02187 -0.02203 2.16701 A19 1.45039 0.00019 0.00000 -0.01417 -0.01376 1.43663 A20 2.06027 -0.00015 0.00000 0.00692 0.00668 2.06695 A21 1.57664 0.00013 0.00000 -0.00495 -0.00496 1.57168 A22 1.79470 0.00025 0.00000 0.00427 0.00387 1.79857 A23 2.09943 -0.00004 0.00000 -0.00974 -0.01052 2.08891 A24 2.09942 0.00013 0.00000 -0.00187 -0.00106 2.09837 A25 2.01316 0.00025 0.00000 -0.04276 -0.04327 1.96989 A26 1.62664 -0.00001 0.00000 -0.04425 -0.04402 1.58262 A27 1.93248 0.00007 0.00000 0.00155 0.00159 1.93407 A28 1.86207 0.00006 0.00000 -0.00364 -0.00355 1.85852 A29 1.96151 -0.00013 0.00000 0.00575 0.00555 1.96706 A30 1.84436 -0.00020 0.00000 -0.00392 -0.00386 1.84050 A31 1.94886 0.00018 0.00000 0.00156 0.00155 1.95041 A32 1.90858 0.00002 0.00000 -0.00226 -0.00225 1.90633 A33 1.83796 -0.00041 0.00000 0.01417 0.01407 1.85203 A34 1.90860 -0.00041 0.00000 0.01090 0.01069 1.91930 A35 2.13409 -0.00029 0.00000 0.01662 0.01654 2.15063 A36 0.82658 0.00008 0.00000 0.00824 0.00822 0.83480 A37 1.96143 -0.00012 0.00000 0.00584 0.00563 1.96706 A38 1.93246 0.00007 0.00000 0.00161 0.00165 1.93411 A39 1.86203 0.00006 0.00000 -0.00363 -0.00354 1.85849 A40 1.94884 0.00017 0.00000 0.00151 0.00150 1.95034 A41 1.90861 0.00001 0.00000 -0.00228 -0.00227 1.90634 A42 1.84451 -0.00020 0.00000 -0.00401 -0.00396 1.84056 A43 1.83754 -0.00041 0.00000 0.01418 0.01408 1.85161 A44 1.90775 -0.00041 0.00000 0.01121 0.01101 1.91876 A45 2.13402 -0.00030 0.00000 0.01641 0.01633 2.15034 A46 0.82639 0.00007 0.00000 0.00834 0.00832 0.83471 A47 1.86938 0.00005 0.00000 -0.00128 -0.00135 1.86803 A48 1.76313 0.00023 0.00000 -0.02363 -0.02364 1.73949 A49 0.82760 0.00048 0.00000 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-0.00010 -0.00036 D62 1.96050 -0.00010 0.00000 0.00118 0.00096 1.96146 D63 -1.41949 0.00026 0.00000 -0.03355 -0.03287 -1.45236 D64 2.16595 0.00010 0.00000 -0.02821 -0.02762 2.13832 D65 -2.15647 0.00001 0.00000 -0.02693 -0.02657 -2.18304 D66 1.01368 -0.00044 0.00000 0.03172 0.03132 1.04499 D67 -0.75591 0.00014 0.00000 -0.01868 -0.01858 -0.77449 D68 -1.29539 0.00011 0.00000 -0.02624 -0.02612 -1.32151 D69 -0.40271 0.00002 0.00000 -0.01169 -0.01149 -0.41419 D70 -2.76573 0.00015 0.00000 -0.01301 -0.01306 -2.77879 D71 2.97798 0.00012 0.00000 -0.02057 -0.02060 2.95738 D72 -2.41252 0.00003 0.00000 -0.00601 -0.00597 -2.41849 D73 1.44396 0.00015 0.00000 -0.00874 -0.00884 1.43512 D74 0.90448 0.00013 0.00000 -0.01630 -0.01638 0.88810 D75 1.79717 0.00003 0.00000 -0.00175 -0.00175 1.79541 D76 0.00049 0.00000 0.00000 0.00008 0.00007 0.00056 D77 2.18422 0.00014 0.00000 0.00793 0.00787 2.19209 D78 -2.06389 0.00000 0.00000 0.00248 0.00250 -2.06139 D79 -2.18336 -0.00013 0.00000 -0.00767 -0.00762 -2.19097 D80 0.00038 0.00000 0.00000 0.00018 0.00018 0.00056 D81 2.03545 -0.00013 0.00000 -0.00527 -0.00520 2.03026 D82 2.06494 0.00000 0.00000 -0.00237 -0.00240 2.06255 D83 -2.03451 0.00013 0.00000 0.00548 0.00540 -2.02911 D84 0.00057 0.00000 0.00000 0.00003 0.00003 0.00059 D85 0.10210 0.00023 0.00000 -0.00068 -0.00052 0.10157 D86 -0.93559 -0.00007 0.00000 0.01502 0.01512 -0.92047 D87 -0.30371 -0.00012 0.00000 0.02025 0.02040 -0.28331 D88 -2.96856 -0.00002 0.00000 0.00225 0.00222 -2.96634 D89 -2.33668 -0.00008 0.00000 0.00748 0.00750 -2.32918 D90 0.75664 -0.00014 0.00000 0.01785 0.01774 0.77438 D91 1.29574 -0.00011 0.00000 0.02554 0.02542 1.32116 D92 0.40373 0.00000 0.00000 0.01071 0.01050 0.41423 D93 -1.44309 -0.00016 0.00000 0.00779 0.00789 -1.43520 D94 -0.90399 -0.00014 0.00000 0.01549 0.01557 -0.88842 D95 -1.79600 -0.00002 0.00000 0.00065 0.00066 -1.79535 D96 2.76648 -0.00015 0.00000 0.01216 0.01221 2.77869 D97 -2.97760 -0.00012 0.00000 0.01986 0.01990 -2.95771 D98 2.41357 -0.00001 0.00000 0.00502 0.00498 2.41855 D99 -0.10315 -0.00022 0.00000 0.00130 0.00116 -0.10199 D100 0.93544 0.00007 0.00000 -0.01475 -0.01484 0.92060 D101 0.30300 0.00012 0.00000 -0.01969 -0.01985 0.28316 D102 2.96905 0.00001 0.00000 -0.00255 -0.00252 2.96653 D103 2.33662 0.00006 0.00000 -0.00750 -0.00752 2.32910 D104 -0.44513 -0.00022 0.00000 0.00475 0.00495 -0.44018 D105 0.00034 0.00000 0.00000 -0.00012 -0.00012 0.00022 D106 -0.00974 -0.00002 0.00000 0.00135 0.00140 -0.00833 D107 1.87829 0.00023 0.00000 -0.02525 -0.02533 1.85296 D108 -1.88962 -0.00052 0.00000 0.05031 0.05063 -1.83898 D109 0.00013 0.00000 0.00000 0.00005 0.00005 0.00018 D110 0.44560 0.00022 0.00000 -0.00482 -0.00502 0.44059 D111 0.43553 0.00019 0.00000 -0.00335 -0.00350 0.43203 D112 2.32356 0.00045 0.00000 -0.02995 -0.03023 2.29333 D113 -1.44435 -0.00031 0.00000 0.04561 0.04573 -1.39862 D114 -0.43480 -0.00019 0.00000 0.00323 0.00337 -0.43143 D115 0.01067 0.00003 0.00000 -0.00164 -0.00169 0.00897 D116 0.00059 0.00000 0.00000 -0.00018 -0.00017 0.00042 D117 1.88863 0.00025 0.00000 -0.02678 -0.02691 1.86172 D118 -1.87928 -0.00050 0.00000 0.04879 0.04905 -1.83023 D119 -2.32336 -0.00045 0.00000 0.02973 0.03001 -2.29335 D120 -1.87789 -0.00023 0.00000 0.02486 0.02494 -1.85294 D121 -1.88796 -0.00026 0.00000 0.02633 0.02646 -1.86150 D122 0.00007 0.00000 0.00000 -0.00027 -0.00027 -0.00020 D123 2.51534 -0.00075 0.00000 0.07529 0.07569 2.59104 D124 1.44560 0.00030 0.00000 -0.04577 -0.04589 1.39972 D125 1.89107 0.00052 0.00000 -0.05064 -0.05095 1.84012 D126 1.88100 0.00050 0.00000 -0.04917 -0.04943 1.83156 D127 -2.51416 0.00075 0.00000 -0.07577 -0.07617 -2.59033 D128 0.00112 0.00000 0.00000 -0.00021 -0.00021 0.00092 D129 -0.36913 -0.00009 0.00000 0.00384 0.00389 -0.36524 D130 -1.86825 -0.00009 0.00000 0.00389 0.00395 -1.86430 D131 1.24379 0.00006 0.00000 0.01045 0.01045 1.25424 D132 -0.24628 0.00005 0.00000 -0.00138 -0.00118 -0.24745 D133 -1.74540 0.00005 0.00000 -0.00133 -0.00112 -1.74652 D134 1.36664 0.00020 0.00000 0.00523 0.00539 1.37203 D135 -0.76422 -0.00035 0.00000 0.00960 0.00950 -0.75472 D136 -2.26335 -0.00036 0.00000 0.00965 0.00956 -2.25379 D137 0.84869 -0.00020 0.00000 0.01621 0.01606 0.86476 D138 1.58331 0.00003 0.00000 -0.00544 -0.00549 1.57782 D139 0.08419 0.00003 0.00000 -0.00539 -0.00543 0.07875 D140 -3.08696 0.00018 0.00000 0.00117 0.00107 -3.08589 D141 -2.13581 -0.00058 0.00000 0.06654 0.06680 -2.06901 D142 2.64826 -0.00058 0.00000 0.06660 0.06686 2.71511 D143 -0.52289 -0.00043 0.00000 0.07315 0.07336 -0.44953 D144 0.24721 -0.00004 0.00000 0.00093 0.00073 0.24794 D145 1.74548 -0.00003 0.00000 0.00130 0.00109 1.74657 D146 -1.36657 -0.00019 0.00000 -0.00527 -0.00543 -1.37201 D147 0.36970 0.00008 0.00000 -0.00419 -0.00425 0.36546 D148 1.86797 0.00009 0.00000 -0.00382 -0.00388 1.86409 D149 -1.24409 -0.00006 0.00000 -0.01040 -0.01041 -1.25449 D150 0.76466 0.00033 0.00000 -0.01005 -0.00995 0.75470 D151 2.26293 0.00033 0.00000 -0.00968 -0.00959 2.25333 D152 -0.84913 0.00018 0.00000 -0.01625 -0.01612 -0.86524 D153 -1.58256 -0.00003 0.00000 0.00547 0.00552 -1.57704 D154 -0.08429 -0.00002 0.00000 0.00584 0.00588 -0.07841 D155 3.08684 -0.00017 0.00000 -0.00073 -0.00064 3.08620 D156 2.13588 0.00061 0.00000 -0.06675 -0.06698 2.06890 D157 -2.64904 0.00061 0.00000 -0.06638 -0.06662 -2.71565 D158 0.52209 0.00046 0.00000 -0.07296 -0.07314 0.44895 D159 1.04159 -0.00023 0.00000 0.01363 0.01359 1.05518 D160 -0.13927 -0.00005 0.00000 0.00991 0.00994 -0.12933 D161 -2.07361 -0.00037 0.00000 0.00775 0.00777 -2.06584 D162 3.02871 -0.00018 0.00000 0.00403 0.00411 3.03282 D163 -1.04108 0.00023 0.00000 -0.01400 -0.01396 -1.05504 D164 0.13931 0.00005 0.00000 -0.01008 -0.01010 0.12921 D165 2.07414 0.00037 0.00000 -0.00811 -0.00812 2.06602 D166 -3.02866 0.00018 0.00000 -0.00419 -0.00426 -3.03292 Item Value Threshold Converged? Maximum Force 0.003328 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.076896 0.001800 NO RMS Displacement 0.013489 0.001200 NO Predicted change in Energy= 1.532296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340156 0.700233 -0.689547 2 6 0 -1.402020 1.364031 0.101529 3 6 0 -1.402030 -1.363448 0.100416 4 6 0 -2.340199 -0.698918 -0.690097 5 6 0 -1.029868 0.778831 1.448240 6 1 0 -0.076170 1.183614 1.797590 7 1 0 -1.780551 1.140320 2.163191 8 6 0 -1.030300 -0.779281 1.447752 9 1 0 -0.076995 -1.184740 1.797390 10 1 0 -1.781601 -1.140810 2.162022 11 1 0 -1.279213 -2.439095 -0.003334 12 1 0 -1.278863 2.439713 -0.001602 13 6 0 0.394968 -0.701275 -1.105232 14 6 0 0.395431 0.701295 -1.105262 15 6 0 1.478178 -1.139110 -0.197468 16 6 0 1.478609 1.138649 -0.197411 17 8 0 2.030369 -0.000409 0.401482 18 8 0 1.874447 -2.242511 0.068439 19 8 0 1.875340 2.241828 0.068730 20 1 0 0.118379 -1.337146 -1.933965 21 1 0 0.118502 1.337304 -1.933773 22 1 0 -2.885295 1.239229 -1.461149 23 1 0 -2.885344 -1.237270 -1.462146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395180 0.000000 3 C 2.400604 2.727479 0.000000 4 C 1.399151 2.400544 1.395232 0.000000 5 C 2.508618 1.514790 2.558221 2.910875 0.000000 6 H 3.397815 2.160337 3.335541 3.854652 1.093360 7 H 2.940229 2.108029 3.266063 3.440531 1.097886 8 C 2.910796 2.558180 1.514843 2.508524 1.558113 9 H 3.854851 3.335846 2.160411 3.397897 2.210313 10 H 3.439894 3.265569 2.108047 2.939708 2.181653 11 H 3.384061 3.806553 1.087596 2.150710 3.538968 12 H 2.150675 1.087609 3.806522 3.384001 2.218686 13 C 3.101277 2.991810 2.263020 2.766493 3.277361 14 C 2.766994 2.264154 2.991269 3.101069 2.925383 15 C 4.266732 3.827617 2.904249 3.875108 3.560498 16 C 3.875225 2.904856 3.827175 4.266461 3.021605 17 O 4.558808 3.705801 3.705385 4.558654 3.326855 18 O 5.195879 4.872727 3.392503 4.552065 4.412188 19 O 4.552132 3.393036 4.872389 5.195631 3.533220 20 H 3.426934 3.708261 2.539890 2.828277 4.151523 21 H 2.828242 2.540700 3.707291 3.426098 3.615060 22 H 1.087687 2.158157 3.378237 2.155937 3.481253 23 H 2.155936 3.378180 2.158180 1.087689 3.997225 6 7 8 9 10 6 H 0.000000 7 H 1.743690 0.000000 8 C 2.210365 2.181650 0.000000 9 H 2.368354 2.905481 1.093359 0.000000 10 H 2.905900 2.281130 1.097878 1.743723 0.000000 11 H 4.220742 4.213951 2.218691 2.502267 2.574239 12 H 2.502268 2.574187 3.538973 4.221079 4.213568 13 C 3.493015 4.336697 2.924928 2.980218 3.950391 14 C 2.980200 3.951003 3.277606 3.493666 4.336815 15 C 3.433846 4.624697 3.021372 2.529842 4.024097 16 C 2.529701 4.024248 3.560849 3.434715 4.625130 17 O 2.790794 4.350631 3.327013 2.791447 4.350991 18 O 4.305020 5.402827 3.532860 2.813587 4.354712 19 O 2.813746 4.354955 4.412658 4.305955 5.403455 20 H 4.507392 5.150772 3.614787 3.739573 4.519467 21 H 3.739598 4.519991 4.151433 4.507827 5.150435 22 H 4.302750 3.790261 3.997136 4.937636 4.473264 23 H 4.937411 4.473988 3.481157 4.302809 3.789743 11 12 13 14 15 11 H 0.000000 12 H 4.878808 0.000000 13 C 2.652749 3.726327 0.000000 14 C 3.725685 2.653945 1.402570 0.000000 15 C 3.054645 4.521903 1.479554 2.320242 0.000000 16 C 4.521449 3.055284 2.320288 1.479442 2.277758 17 O 4.130907 4.131305 2.331510 2.331456 1.400105 18 O 3.160596 5.645483 2.437574 3.497292 1.202177 19 O 5.645125 3.161187 3.497363 2.437546 3.414577 20 H 2.625812 4.466651 1.080569 2.217824 2.214429 21 H 4.465579 2.627017 2.217819 1.080569 3.316037 22 H 4.270222 2.480335 3.827840 3.343530 5.127698 23 H 2.480358 4.270150 3.342922 3.827386 4.544159 16 17 18 19 20 16 C 0.000000 17 O 1.400201 0.000000 18 O 3.414616 2.272059 0.000000 19 O 1.202178 2.272088 4.484339 0.000000 20 H 3.315932 3.301043 2.813020 4.461698 0.000000 21 H 2.214568 3.301232 4.461757 2.813301 2.674450 22 H 4.544316 5.400912 6.092396 5.099940 3.985388 23 H 5.127245 5.400664 5.099883 6.091948 3.042194 21 22 23 21 H 0.000000 22 H 3.042333 0.000000 23 H 3.984214 2.476500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.335028 -0.699601 -0.696105 2 6 0 1.398850 -1.363718 0.097020 3 6 0 1.398194 1.363760 0.096220 4 6 0 2.334729 0.699550 -0.696494 5 6 0 1.029611 -0.778763 1.444640 6 1 0 0.076806 -1.183818 1.796106 7 1 0 1.782002 -1.140150 2.157845 8 6 0 1.029663 0.779350 1.444329 9 1 0 0.077054 1.184536 1.796174 10 1 0 1.782493 1.140980 2.156935 11 1 0 1.274879 2.439390 -0.007128 12 1 0 1.275721 -2.439418 -0.005954 13 6 0 -0.401373 0.701287 -1.105425 14 6 0 -0.401494 -0.701283 -1.105615 15 6 0 -1.482628 1.138754 -0.195156 16 6 0 -1.482504 -1.139004 -0.195359 17 8 0 -2.033181 -0.000149 0.404914 18 8 0 -1.878561 2.242028 0.071775 19 8 0 -1.878362 -2.242310 0.071554 20 1 0 -0.126819 1.337320 -1.934710 21 1 0 -0.126290 -1.337130 -1.934825 22 1 0 2.878547 -1.238377 -1.469003 23 1 0 2.877991 1.238123 -1.469716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1987564 0.8605847 0.6620580 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0195327326 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (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) (A) (A) (A) (A) (A) (A) (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= 5.48D+03 ExpMxC= 8.25D+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. Keep R1 ints in memory in canonical form, NReq=274986457. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679440036 A.U. after 13 cycles Convg = 0.6808D-08 -V/T = 2.0092 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 -0.000281843 -0.000286191 -0.000612989 2 6 0.002393365 -0.000074833 -0.001047089 3 6 0.002390452 0.000099853 -0.001033195 4 6 -0.000287011 0.000265759 -0.000618830 5 6 -0.000314639 0.000021828 0.000252573 6 1 0.000110506 -0.000038924 -0.000007816 7 1 0.000006602 -0.000010595 0.000005369 8 6 -0.000308371 -0.000023653 0.000247305 9 1 0.000109592 0.000036100 -0.000009080 10 1 0.000006721 0.000010267 0.000006162 11 1 -0.000027883 0.000082138 -0.000002624 12 1 -0.000022638 -0.000091011 -0.000002720 13 6 -0.002070200 -0.001387089 0.001198127 14 6 -0.002101455 0.001380520 0.001186168 15 6 0.000367240 -0.000183409 0.000083578 16 6 0.000379810 0.000182187 0.000078163 17 8 0.000019654 0.000003531 -0.000058323 18 8 -0.000113825 0.000052476 -0.000010467 19 8 -0.000115435 -0.000051831 -0.000010013 20 1 0.000089197 0.000115563 -0.000038858 21 1 0.000102594 -0.000104772 -0.000025511 22 1 -0.000164797 0.000151557 0.000210024 23 1 -0.000167636 -0.000149471 0.000210047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393365 RMS 0.000670947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000752566 RMS 0.000134219 Search for a saddle point. Step number 2 out of a maximum of 138 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 --- -0.01519 0.00042 0.00045 0.00141 0.00243 Eigenvalues --- 0.00431 0.00444 0.00671 0.00737 0.00860 Eigenvalues --- 0.00883 0.01042 0.01061 0.01231 0.01409 Eigenvalues --- 0.01495 0.01560 0.01682 0.02063 0.02215 Eigenvalues --- 0.02354 0.02398 0.02840 0.03270 0.03333 Eigenvalues --- 0.03598 0.03846 0.03876 0.04004 0.04288 Eigenvalues --- 0.04473 0.05275 0.05963 0.06633 0.07588 Eigenvalues --- 0.08553 0.10339 0.10557 0.10864 0.11594 Eigenvalues --- 0.15082 0.17426 0.17748 0.19625 0.20910 Eigenvalues --- 0.21772 0.24380 0.25987 0.26875 0.27232 Eigenvalues --- 0.27571 0.28560 0.29599 0.29677 0.32000 Eigenvalues --- 0.32898 0.32963 0.33298 0.35838 0.35898 Eigenvalues --- 0.42957 0.74338 0.75299 Eigenvectors required to have negative eigenvalues: R8 R13 R30 R29 R14 1 0.36724 0.36586 0.24539 0.24340 0.19373 R9 R3 R15 D123 D127 1 0.19228 0.16049 0.15992 0.13031 -0.13000 RFO step: Lambda0=2.378064818D-04 Lambda=-1.32074365D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00339998 RMS(Int)= 0.00003120 Iteration 2 RMS(Cart)= 0.00002428 RMS(Int)= 0.00002084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63651 0.00059 0.00000 -0.00639 -0.00640 2.63011 R2 2.64401 0.00010 0.00000 0.00701 0.00703 2.65104 R3 5.22886 -0.00024 0.00000 0.01600 0.01601 5.24487 R4 5.34460 -0.00009 0.00000 -0.00605 -0.00602 5.33858 R5 2.05543 0.00001 0.00000 0.00003 0.00003 2.05546 R6 2.86254 0.00025 0.00000 -0.00053 -0.00054 2.86199 R7 2.05528 0.00007 0.00000 -0.00035 -0.00035 2.05493 R8 4.27863 -0.00075 0.00000 0.04042 0.04039 4.31902 R9 4.80123 -0.00041 0.00000 0.01360 0.01359 4.81481 R10 2.63661 0.00059 0.00000 -0.00668 -0.00668 2.62992 R11 2.86264 0.00025 0.00000 -0.00077 -0.00077 2.86187 R12 2.05526 0.00007 0.00000 -0.00035 -0.00036 2.05490 R13 4.27649 -0.00075 0.00000 0.04608 0.04604 4.32253 R14 4.79970 -0.00042 0.00000 0.01737 0.01737 4.81706 R15 5.22791 -0.00024 0.00000 0.01862 0.01863 5.24654 R16 5.34467 -0.00008 0.00000 -0.00538 -0.00534 5.33933 R17 2.05543 0.00001 0.00000 0.00003 0.00003 2.05546 R18 2.06615 -0.00001 0.00000 0.00025 0.00025 2.06640 R19 2.07470 -0.00001 0.00000 0.00006 0.00006 2.07476 R20 2.94441 0.00012 0.00000 0.00052 0.00051 2.94492 R21 4.78044 -0.00012 0.00000 -0.00169 -0.00168 4.77876 R22 5.27384 -0.00004 0.00000 -0.00101 -0.00099 5.27284 R23 5.31721 -0.00003 0.00000 -0.00893 -0.00893 5.30828 R24 2.06615 -0.00001 0.00000 0.00027 0.00027 2.06642 R25 2.07469 0.00000 0.00000 0.00010 0.00010 2.07479 R26 4.78071 -0.00012 0.00000 -0.00140 -0.00139 4.77932 R27 5.27507 -0.00004 0.00000 -0.00172 -0.00171 5.27336 R28 5.31691 -0.00004 0.00000 -0.00812 -0.00813 5.30878 R29 5.01297 -0.00040 0.00000 0.03487 0.03485 5.04782 R30 5.01523 -0.00042 0.00000 0.02952 0.02950 5.04473 R31 2.65047 0.00068 0.00000 -0.00802 -0.00802 2.64245 R32 2.79595 0.00024 0.00000 -0.00068 -0.00067 2.79528 R33 2.04198 0.00016 0.00000 -0.00089 -0.00088 2.04110 R34 2.79574 0.00024 0.00000 -0.00012 -0.00012 2.79562 R35 2.04198 0.00016 0.00000 -0.00082 -0.00081 2.04117 R36 2.64582 0.00016 0.00000 0.00027 0.00025 2.64606 R37 2.27178 -0.00009 0.00000 0.00000 0.00000 2.27178 R38 2.64600 0.00016 0.00000 -0.00018 -0.00020 2.64580 R39 2.27179 -0.00009 0.00000 -0.00001 -0.00001 2.27177 A1 2.06692 -0.00005 0.00000 0.00219 0.00217 2.06909 A2 2.09841 -0.00002 0.00000 -0.00089 -0.00086 2.09754 A3 1.57115 0.00006 0.00000 -0.00083 -0.00083 1.57033 A4 1.79785 0.00007 0.00000 0.00103 0.00100 1.79885 A5 2.08892 0.00007 0.00000 -0.00055 -0.00056 2.08836 A6 1.97005 0.00009 0.00000 -0.00569 -0.00571 1.96435 A7 1.58279 0.00004 0.00000 -0.00518 -0.00516 1.57762 A8 2.07771 -0.00007 0.00000 0.00414 0.00407 2.08178 A9 2.08626 -0.00008 0.00000 0.00183 0.00178 2.08804 A10 2.02480 0.00003 0.00000 0.00161 0.00157 2.02637 A11 1.73730 0.00009 0.00000 -0.00525 -0.00523 1.73207 A12 2.16651 0.00016 0.00000 -0.00657 -0.00658 2.15993 A13 1.43707 0.00007 0.00000 -0.00303 -0.00300 1.43407 A14 2.07746 -0.00007 0.00000 0.00470 0.00462 2.08208 A15 2.08626 -0.00007 0.00000 0.00196 0.00191 2.08817 A16 2.02475 0.00003 0.00000 0.00183 0.00177 2.02653 A17 1.73772 0.00008 0.00000 -0.00635 -0.00633 1.73140 A18 2.16701 0.00016 0.00000 -0.00797 -0.00798 2.15903 A19 1.43663 0.00006 0.00000 -0.00248 -0.00246 1.43417 A20 2.06695 -0.00004 0.00000 0.00224 0.00222 2.06916 A21 1.57168 0.00005 0.00000 -0.00205 -0.00205 1.56963 A22 1.79857 0.00007 0.00000 -0.00044 -0.00048 1.79809 A23 2.08891 0.00007 0.00000 -0.00059 -0.00060 2.08831 A24 2.09837 -0.00002 0.00000 -0.00083 -0.00080 2.09757 A25 1.96989 0.00009 0.00000 -0.00535 -0.00536 1.96453 A26 1.58262 0.00005 0.00000 -0.00473 -0.00470 1.57791 A27 1.93407 -0.00006 0.00000 0.00013 0.00014 1.93421 A28 1.85852 0.00003 0.00000 -0.00081 -0.00080 1.85771 A29 1.96706 0.00003 0.00000 0.00210 0.00208 1.96914 A30 1.84050 -0.00001 0.00000 -0.00040 -0.00040 1.84010 A31 1.95041 0.00001 0.00000 -0.00098 -0.00098 1.94943 A32 1.90633 -0.00001 0.00000 -0.00021 -0.00021 1.90611 A33 1.85203 -0.00005 0.00000 0.00574 0.00574 1.85777 A34 1.91930 -0.00007 0.00000 0.00519 0.00518 1.92448 A35 2.15063 -0.00006 0.00000 0.00537 0.00536 2.15599 A36 0.83480 0.00003 0.00000 0.00096 0.00095 0.83575 A37 1.96706 0.00003 0.00000 0.00208 0.00206 1.96913 A38 1.93411 -0.00006 0.00000 0.00006 0.00007 1.93419 A39 1.85849 0.00003 0.00000 -0.00073 -0.00073 1.85776 A40 1.95034 0.00001 0.00000 -0.00087 -0.00087 1.94946 A41 1.90634 -0.00001 0.00000 -0.00023 -0.00023 1.90611 A42 1.84056 -0.00001 0.00000 -0.00049 -0.00049 1.84007 A43 1.85161 -0.00005 0.00000 0.00651 0.00650 1.85811 A44 1.91876 -0.00007 0.00000 0.00585 0.00583 1.92460 A45 2.15034 -0.00006 0.00000 0.00612 0.00612 2.15646 A46 0.83471 0.00003 0.00000 0.00098 0.00097 0.83568 A47 1.86803 0.00003 0.00000 -0.00136 -0.00137 1.86667 A48 1.73949 0.00004 0.00000 -0.00600 -0.00600 1.73349 A49 0.81518 0.00016 0.00000 -0.00521 -0.00520 0.80998 A50 1.57027 -0.00005 0.00000 0.00106 0.00106 1.57133 A51 2.25495 0.00018 0.00000 -0.00897 -0.00898 2.24597 A52 2.28540 0.00007 0.00000 -0.00425 -0.00423 2.28117 A53 1.58413 0.00005 0.00000 -0.00422 -0.00424 1.57990 A54 1.34029 0.00005 0.00000 -0.01042 -0.01039 1.32989 A55 1.87098 -0.00008 0.00000 0.00154 0.00153 1.87251 A56 2.20003 -0.00001 0.00000 0.00516 0.00506 2.20509 A57 2.07580 -0.00001 0.00000 0.00496 0.00482 2.08061 A58 0.81491 0.00016 0.00000 -0.00454 -0.00454 0.81037 A59 1.57008 -0.00006 0.00000 0.00182 0.00182 1.57190 A60 2.25462 0.00018 0.00000 -0.00838 -0.00839 2.24623 A61 1.86757 0.00002 0.00000 -0.00016 -0.00017 1.86740 A62 1.73923 0.00004 0.00000 -0.00567 -0.00567 1.73356 A63 2.28473 0.00007 0.00000 -0.00257 -0.00256 2.28218 A64 1.58386 0.00005 0.00000 -0.00402 -0.00403 1.57983 A65 1.34039 0.00006 0.00000 -0.01024 -0.01021 1.33018 A66 1.87114 -0.00008 0.00000 0.00116 0.00116 1.87230 A67 2.20002 -0.00002 0.00000 0.00486 0.00478 2.20480 A68 2.07618 0.00000 0.00000 0.00434 0.00422 2.08040 A69 1.60988 -0.00004 0.00000 0.00495 0.00495 1.61483 A70 1.88655 0.00002 0.00000 -0.00062 -0.00062 1.88594 A71 2.27659 -0.00008 0.00000 0.00027 0.00027 2.27687 A72 2.11981 0.00005 0.00000 0.00037 0.00036 2.12018 A73 1.61001 -0.00004 0.00000 0.00474 0.00474 1.61475 A74 1.88651 0.00002 0.00000 -0.00054 -0.00054 1.88597 A75 2.27673 -0.00008 0.00000 -0.00004 -0.00004 2.27669 A76 2.11972 0.00005 0.00000 0.00060 0.00060 2.12032 A77 0.87630 0.00004 0.00000 -0.00036 -0.00036 0.87595 A78 1.83523 0.00002 0.00000 -0.00044 -0.00044 1.83479 A79 1.83542 0.00002 0.00000 -0.00074 -0.00074 1.83468 A80 1.89993 0.00010 0.00000 -0.00072 -0.00073 1.89920 D1 -0.63916 -0.00014 0.00000 0.01469 0.01472 -0.62444 D2 2.97327 0.00013 0.00000 -0.00345 -0.00345 2.96982 D3 2.75929 -0.00014 0.00000 0.01150 0.01153 2.77082 D4 0.08854 0.00012 0.00000 -0.00665 -0.00665 0.08189 D5 -0.00007 0.00000 0.00000 0.00035 0.00035 0.00028 D6 -0.85103 0.00017 0.00000 -0.01089 -0.01091 -0.86194 D7 -1.16870 0.00013 0.00000 -0.00918 -0.00918 -1.17788 D8 -2.88613 0.00001 0.00000 -0.00307 -0.00308 -2.88921 D9 0.85115 -0.00017 0.00000 0.01091 0.01092 0.86207 D10 0.00018 0.00000 0.00000 -0.00033 -0.00033 -0.00015 D11 -0.31748 -0.00004 0.00000 0.00138 0.00140 -0.31609 D12 -2.03491 -0.00016 0.00000 0.00749 0.00749 -2.02742 D13 1.16891 -0.00013 0.00000 0.00920 0.00920 1.17811 D14 0.31794 0.00004 0.00000 -0.00204 -0.00205 0.31589 D15 0.00027 0.00000 0.00000 -0.00032 -0.00032 -0.00005 D16 -1.71715 -0.00012 0.00000 0.00578 0.00578 -1.71138 D17 2.88610 -0.00001 0.00000 0.00347 0.00347 2.88958 D18 2.03513 0.00016 0.00000 -0.00777 -0.00778 2.02736 D19 1.71746 0.00012 0.00000 -0.00606 -0.00605 1.71141 D20 0.00004 0.00000 0.00000 0.00005 0.00005 0.00009 D21 -2.69222 0.00003 0.00000 0.00185 0.00184 -2.69038 D22 -0.00036 0.00000 0.00000 0.00065 0.00065 0.00029 D23 -1.96212 0.00009 0.00000 0.00031 0.00033 -1.96180 D24 1.45249 -0.00010 0.00000 0.00442 0.00440 1.45689 D25 -2.13884 -0.00013 0.00000 0.00322 0.00321 -2.13563 D26 2.18259 -0.00004 0.00000 0.00288 0.00288 2.18546 D27 2.80496 0.00015 0.00000 -0.01302 -0.01305 2.79191 D28 -1.48524 0.00013 0.00000 -0.01387 -0.01389 -1.49913 D29 0.60460 0.00015 0.00000 -0.01344 -0.01347 0.59113 D30 -0.79132 -0.00014 0.00000 0.00453 0.00452 -0.78680 D31 1.20167 -0.00016 0.00000 0.00368 0.00369 1.20535 D32 -2.99168 -0.00013 0.00000 0.00411 0.00410 -2.98757 D33 1.03237 0.00007 0.00000 -0.00268 -0.00268 1.02969 D34 3.02536 0.00005 0.00000 -0.00352 -0.00352 3.02184 D35 -1.16799 0.00008 0.00000 -0.00310 -0.00310 -1.17109 D36 0.93164 0.00007 0.00000 -0.00226 -0.00225 0.92939 D37 2.92463 0.00005 0.00000 -0.00310 -0.00309 2.92154 D38 -1.26872 0.00008 0.00000 -0.00268 -0.00267 -1.27139 D39 1.09170 -0.00007 0.00000 0.00060 0.00060 1.09230 D40 -0.85360 -0.00001 0.00000 0.00163 0.00163 -0.85198 D41 1.91636 0.00001 0.00000 -0.00206 -0.00204 1.91432 D42 0.63950 0.00014 0.00000 -0.01566 -0.01570 0.62380 D43 -2.75905 0.00014 0.00000 -0.01218 -0.01222 -2.77127 D44 -2.97364 -0.00013 0.00000 0.00466 0.00465 -2.96899 D45 -0.08901 -0.00012 0.00000 0.00813 0.00813 -0.08088 D46 -0.60547 -0.00015 0.00000 0.01524 0.01528 -0.59020 D47 -2.80576 -0.00014 0.00000 0.01474 0.01478 -2.79098 D48 1.48436 -0.00012 0.00000 0.01569 0.01572 1.50008 D49 2.99148 0.00013 0.00000 -0.00438 -0.00438 2.98710 D50 0.79119 0.00014 0.00000 -0.00487 -0.00487 0.78631 D51 -1.20188 0.00016 0.00000 -0.00393 -0.00393 -1.20581 D52 1.16776 -0.00008 0.00000 0.00324 0.00325 1.17101 D53 -1.03253 -0.00008 0.00000 0.00275 0.00275 -1.02978 D54 -3.02559 -0.00006 0.00000 0.00369 0.00369 -3.02190 D55 1.26885 -0.00007 0.00000 0.00234 0.00234 1.27119 D56 -0.93144 -0.00006 0.00000 0.00184 0.00184 -0.92959 D57 -2.92450 -0.00005 0.00000 0.00279 0.00278 -2.92172 D58 -1.09204 0.00007 0.00000 -0.00034 -0.00034 -1.09238 D59 0.85333 0.00001 0.00000 -0.00145 -0.00145 0.85188 D60 2.69214 -0.00003 0.00000 -0.00160 -0.00159 2.69055 D61 -0.00036 0.00000 0.00000 0.00065 0.00065 0.00029 D62 1.96146 -0.00009 0.00000 0.00063 0.00062 1.96207 D63 -1.45236 0.00010 0.00000 -0.00473 -0.00470 -1.45706 D64 2.13832 0.00013 0.00000 -0.00248 -0.00246 2.13586 D65 -2.18304 0.00004 0.00000 -0.00250 -0.00250 -2.18554 D66 1.04499 -0.00011 0.00000 0.00903 0.00898 1.05397 D67 -0.77449 0.00005 0.00000 -0.00383 -0.00382 -0.77831 D68 -1.32151 0.00002 0.00000 -0.00499 -0.00498 -1.32649 D69 -0.41419 0.00002 0.00000 -0.00127 -0.00125 -0.41545 D70 -2.77879 0.00004 0.00000 -0.00273 -0.00273 -2.78151 D71 2.95738 0.00001 0.00000 -0.00389 -0.00389 2.95348 D72 -2.41849 0.00002 0.00000 -0.00017 -0.00017 -2.41866 D73 1.43512 0.00005 0.00000 -0.00171 -0.00171 1.43341 D74 0.88810 0.00002 0.00000 -0.00287 -0.00288 0.88522 D75 1.79541 0.00002 0.00000 0.00085 0.00085 1.79626 D76 0.00056 0.00000 0.00000 -0.00111 -0.00110 -0.00054 D77 2.19209 -0.00005 0.00000 -0.00008 -0.00007 2.19202 D78 -2.06139 -0.00005 0.00000 -0.00133 -0.00132 -2.06271 D79 -2.19097 0.00004 0.00000 -0.00215 -0.00215 -2.19313 D80 0.00056 0.00000 0.00000 -0.00112 -0.00112 -0.00056 D81 2.03026 -0.00001 0.00000 -0.00238 -0.00237 2.02789 D82 2.06255 0.00005 0.00000 -0.00096 -0.00096 2.06159 D83 -2.02911 0.00001 0.00000 0.00007 0.00007 -2.02904 D84 0.00059 0.00000 0.00000 -0.00118 -0.00118 -0.00059 D85 0.10157 0.00007 0.00000 -0.00144 -0.00143 0.10014 D86 -0.92047 -0.00002 0.00000 0.00313 0.00314 -0.91733 D87 -0.28331 -0.00007 0.00000 0.00339 0.00341 -0.27991 D88 -2.96634 0.00000 0.00000 0.00025 0.00025 -2.96609 D89 -2.32918 -0.00005 0.00000 0.00051 0.00052 -2.32867 D90 0.77438 -0.00005 0.00000 0.00478 0.00477 0.77914 D91 1.32116 -0.00002 0.00000 0.00624 0.00624 1.32740 D92 0.41423 -0.00002 0.00000 0.00219 0.00217 0.41640 D93 -1.43520 -0.00005 0.00000 0.00265 0.00265 -1.43255 D94 -0.88842 -0.00002 0.00000 0.00411 0.00412 -0.88429 D95 -1.79535 -0.00002 0.00000 0.00006 0.00005 -1.79530 D96 2.77869 -0.00004 0.00000 0.00368 0.00368 2.78237 D97 -2.95771 -0.00001 0.00000 0.00515 0.00516 -2.95255 D98 2.41855 -0.00002 0.00000 0.00109 0.00109 2.41963 D99 -0.10199 -0.00007 0.00000 0.00154 0.00153 -0.10046 D100 0.92060 0.00002 0.00000 -0.00357 -0.00359 0.91701 D101 0.28316 0.00008 0.00000 -0.00369 -0.00370 0.27945 D102 2.96653 0.00000 0.00000 -0.00023 -0.00023 2.96631 D103 2.32910 0.00005 0.00000 -0.00034 -0.00034 2.32875 D104 -0.44018 -0.00013 0.00000 0.00184 0.00185 -0.43833 D105 0.00022 0.00000 0.00000 -0.00020 -0.00020 0.00002 D106 -0.00833 -0.00001 0.00000 -0.00001 -0.00001 -0.00834 D107 1.85296 0.00002 0.00000 -0.00616 -0.00616 1.84680 D108 -1.83898 -0.00015 0.00000 0.01410 0.01411 -1.82487 D109 0.00018 0.00000 0.00000 -0.00033 -0.00033 -0.00015 D110 0.44059 0.00013 0.00000 -0.00237 -0.00238 0.43821 D111 0.43203 0.00013 0.00000 -0.00218 -0.00219 0.42984 D112 2.29333 0.00016 0.00000 -0.00833 -0.00834 2.28499 D113 -1.39862 -0.00002 0.00000 0.01193 0.01193 -1.38668 D114 -0.43143 -0.00013 0.00000 0.00147 0.00148 -0.42995 D115 0.00897 0.00001 0.00000 -0.00056 -0.00056 0.00841 D116 0.00042 0.00000 0.00000 -0.00038 -0.00038 0.00004 D117 1.86172 0.00003 0.00000 -0.00652 -0.00653 1.85519 D118 -1.83023 -0.00015 0.00000 0.01373 0.01375 -1.81648 D119 -2.29335 -0.00016 0.00000 0.00852 0.00853 -2.28482 D120 -1.85294 -0.00002 0.00000 0.00648 0.00649 -1.84646 D121 -1.86150 -0.00003 0.00000 0.00666 0.00667 -1.85483 D122 -0.00020 0.00000 0.00000 0.00052 0.00052 0.00032 D123 2.59104 -0.00018 0.00000 0.02077 0.02080 2.61183 D124 1.39972 0.00002 0.00000 -0.01427 -0.01429 1.38543 D125 1.84012 0.00016 0.00000 -0.01631 -0.01633 1.82379 D126 1.83156 0.00015 0.00000 -0.01613 -0.01614 1.81542 D127 -2.59033 0.00018 0.00000 -0.02227 -0.02230 -2.61262 D128 0.00092 0.00000 0.00000 -0.00202 -0.00202 -0.00111 D129 -0.36524 -0.00003 0.00000 0.00101 0.00101 -0.36423 D130 -1.86430 -0.00002 0.00000 -0.00032 -0.00031 -1.86462 D131 1.25424 0.00000 0.00000 0.00084 0.00084 1.25508 D132 -0.24745 0.00004 0.00000 -0.00053 -0.00052 -0.24797 D133 -1.74652 0.00005 0.00000 -0.00186 -0.00184 -1.74836 D134 1.37203 0.00007 0.00000 -0.00069 -0.00068 1.37134 D135 -0.75472 -0.00008 0.00000 0.00361 0.00360 -0.75112 D136 -2.25379 -0.00007 0.00000 0.00229 0.00227 -2.25151 D137 0.86476 -0.00005 0.00000 0.00345 0.00343 0.86819 D138 1.57782 -0.00001 0.00000 -0.00241 -0.00241 1.57541 D139 0.07875 0.00000 0.00000 -0.00373 -0.00373 0.07502 D140 -3.08589 0.00002 0.00000 -0.00257 -0.00257 -3.08846 D141 -2.06901 -0.00017 0.00000 0.01865 0.01868 -2.05033 D142 2.71511 -0.00016 0.00000 0.01732 0.01735 2.73246 D143 -0.44953 -0.00014 0.00000 0.01849 0.01851 -0.43102 D144 0.24794 -0.00004 0.00000 0.00023 0.00022 0.24816 D145 1.74657 -0.00005 0.00000 0.00200 0.00198 1.74856 D146 -1.37201 -0.00007 0.00000 0.00095 0.00094 -1.37107 D147 0.36546 0.00003 0.00000 -0.00101 -0.00101 0.36445 D148 1.86409 0.00002 0.00000 0.00076 0.00076 1.86484 D149 -1.25449 0.00000 0.00000 -0.00029 -0.00029 -1.25478 D150 0.75470 0.00008 0.00000 -0.00313 -0.00312 0.75158 D151 2.25333 0.00007 0.00000 -0.00137 -0.00135 2.25198 D152 -0.86524 0.00005 0.00000 -0.00241 -0.00240 -0.86764 D153 -1.57704 0.00001 0.00000 0.00108 0.00108 -1.57596 D154 -0.07841 0.00000 0.00000 0.00284 0.00285 -0.07556 D155 3.08620 -0.00002 0.00000 0.00180 0.00180 3.08800 D156 2.06890 0.00018 0.00000 -0.01777 -0.01779 2.05112 D157 -2.71565 0.00016 0.00000 -0.01600 -0.01602 -2.73167 D158 0.44895 0.00015 0.00000 -0.01705 -0.01707 0.43189 D159 1.05518 -0.00004 0.00000 0.00516 0.00516 1.06034 D160 -0.12933 -0.00002 0.00000 0.00571 0.00571 -0.12363 D161 -2.06584 -0.00005 0.00000 0.00412 0.00412 -2.06172 D162 3.03282 -0.00003 0.00000 0.00467 0.00467 3.03750 D163 -1.05504 0.00004 0.00000 -0.00511 -0.00511 -1.06015 D164 0.12921 0.00002 0.00000 -0.00538 -0.00538 0.12382 D165 2.06602 0.00005 0.00000 -0.00418 -0.00418 2.06184 D166 -3.03292 0.00003 0.00000 -0.00446 -0.00446 -3.03738 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.019712 0.001800 NO RMS Displacement 0.003398 0.001200 NO Predicted change in Energy= 1.141387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339056 0.701923 -0.690347 2 6 0 -1.410927 1.366626 0.105792 3 6 0 -1.412461 -1.366640 0.105747 4 6 0 -2.339676 -0.700949 -0.690458 5 6 0 -1.031618 0.778899 1.449079 6 1 0 -0.075830 1.182786 1.794151 7 1 0 -1.778230 1.140336 2.168351 8 6 0 -1.032087 -0.779485 1.448907 9 1 0 -0.076353 -1.184061 1.793350 10 1 0 -1.778506 -1.140632 2.168549 11 1 0 -1.286435 -2.441564 0.000336 12 1 0 -1.284563 2.441588 0.001016 13 6 0 0.404318 -0.698888 -1.113079 14 6 0 0.404125 0.699437 -1.112433 15 6 0 1.480882 -1.138710 -0.198970 16 6 0 1.481060 1.138474 -0.198089 17 8 0 2.032649 -0.000307 0.401238 18 8 0 1.873271 -2.242772 0.069926 19 8 0 1.873536 2.242354 0.071400 20 1 0 0.115880 -1.338629 -1.934154 21 1 0 0.116348 1.339628 -1.933433 22 1 0 -2.879832 1.240379 -1.465408 23 1 0 -2.880878 -1.238757 -1.465675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391794 0.000000 3 C 2.402352 2.733266 0.000000 4 C 1.402872 2.402385 1.391694 0.000000 5 C 2.508478 1.514502 2.559867 2.911801 0.000000 6 H 3.395019 2.160286 3.337194 3.853147 1.093494 7 H 2.945996 2.107194 3.266964 3.446498 1.097916 8 C 2.911898 2.559936 1.514435 2.508554 1.558385 9 H 3.852987 3.336906 2.160214 3.394898 2.210038 10 H 3.447102 3.267479 2.107183 2.946549 2.181760 11 H 3.386231 3.811683 1.087407 2.148546 3.540504 12 H 2.148575 1.087423 3.811814 3.386287 2.219325 13 C 3.109192 3.007841 2.287382 2.776349 3.287920 14 C 2.775464 2.285525 3.008758 3.109274 2.937518 15 C 4.268642 3.838248 2.918260 3.876836 3.564540 16 C 3.876361 2.916845 3.839319 4.268949 3.025888 17 O 4.560317 3.716720 3.717925 4.560693 3.330895 18 O 5.195473 4.880061 3.400725 4.550200 4.412589 19 O 4.549629 3.399380 4.880963 5.195634 3.532650 20 H 3.426020 3.716305 2.549080 2.825450 4.152943 21 H 2.825056 2.547889 3.717446 3.426514 3.615748 22 H 1.087701 2.154598 3.379090 2.158951 3.481823 23 H 2.158921 3.379095 2.154523 1.087703 3.998311 6 7 8 9 10 6 H 0.000000 7 H 1.743557 0.000000 8 C 2.210006 2.181752 0.000000 9 H 2.366847 2.905139 1.093504 0.000000 10 H 2.904746 2.280968 1.097931 1.743555 0.000000 11 H 4.221285 4.215704 2.219359 2.502101 2.575986 12 H 2.502190 2.575715 3.540543 4.221086 4.215979 13 C 3.496173 4.349028 2.938287 2.985593 3.965972 14 C 2.985333 3.964922 3.287914 3.495998 4.349088 15 C 3.432962 4.628182 3.026476 2.529106 4.028493 16 C 2.528811 4.027779 3.564697 3.433006 4.628181 17 O 2.790268 4.352764 3.331266 2.790544 4.353002 18 O 4.301906 5.402061 3.533257 2.809287 4.353666 19 O 2.809019 4.352820 4.412674 4.302035 5.401855 20 H 4.504946 5.153976 3.616016 3.735657 4.523281 21 H 3.735829 4.522586 4.153285 4.505003 5.154456 22 H 4.300055 3.798387 3.998406 4.935272 4.481938 23 H 4.935446 4.481302 3.481917 4.299953 3.799004 11 12 13 14 15 11 H 0.000000 12 H 4.883152 0.000000 13 C 2.671190 3.735789 0.000000 14 C 3.736594 2.669555 1.398326 0.000000 15 C 3.065158 4.528379 1.479199 2.317888 0.000000 16 C 4.529356 3.063726 2.317861 1.479381 2.277184 17 O 4.139658 4.138469 2.330801 2.330866 1.400235 18 O 3.166718 5.649769 2.437396 3.494704 1.202176 19 O 5.650624 3.165160 3.494639 2.437462 3.414509 20 H 2.631578 4.471707 1.080106 2.216309 2.216768 21 H 4.472659 2.630392 2.216181 1.080140 3.318505 22 H 4.271302 2.477536 3.830213 3.346876 5.126378 23 H 2.477535 4.271339 3.347879 3.830485 4.543071 16 17 18 19 20 16 C 0.000000 17 O 1.400095 0.000000 18 O 3.414452 2.272403 0.000000 19 O 1.202171 2.272365 4.485127 0.000000 20 H 3.318686 3.304416 2.814647 4.464867 0.000000 21 H 2.216827 3.304289 4.464730 2.814601 2.678257 22 H 4.542451 5.399643 6.089465 5.095120 3.980614 23 H 5.126841 5.400173 5.095885 6.089761 3.034799 21 22 23 21 H 0.000000 22 H 3.034138 0.000000 23 H 3.981235 2.479136 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.332786 -0.701880 -0.700214 2 6 0 1.407564 -1.366721 0.099188 3 6 0 1.409227 1.366544 0.099756 4 6 0 2.333472 0.700991 -0.700009 5 6 0 1.033232 -0.779282 1.443995 6 1 0 0.078702 -1.183202 1.792493 7 1 0 1.782471 -1.140917 2.160431 8 6 0 1.033774 0.779103 1.444175 9 1 0 0.079334 1.183645 1.792227 10 1 0 1.782855 1.140051 2.161145 11 1 0 1.282864 2.441498 -0.004946 12 1 0 1.280765 -2.441654 -0.005367 13 6 0 -0.412060 0.699153 -1.112522 14 6 0 -0.411930 -0.699172 -1.112194 15 6 0 -1.485229 1.138818 -0.194355 16 6 0 -1.485511 -1.138366 -0.193989 17 8 0 -2.034836 0.000304 0.407623 18 8 0 -1.876574 2.242837 0.076234 19 8 0 -1.877045 -2.242290 0.076692 20 1 0 -0.126617 1.339067 -1.934509 21 1 0 -0.127209 -1.339190 -1.934393 22 1 0 2.870679 -1.240186 -1.477383 23 1 0 2.871841 1.238950 -1.477091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1963927 0.8583873 0.6610255 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3704289298 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986457. SCF Done: E(RB3LYP) = -612.679313193 A.U. after 11 cycles Convg = 0.3652D-08 -V/T = 2.0092 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 -0.000125351 -0.000093021 -0.000189573 2 6 0.000422785 0.000060382 -0.000092453 3 6 0.000469001 -0.000058645 -0.000106337 4 6 -0.000143280 0.000108224 -0.000210255 5 6 -0.000051750 -0.000012475 0.000075024 6 1 0.000006914 -0.000006436 0.000003429 7 1 0.000010033 0.000000221 0.000008994 8 6 -0.000048431 0.000011699 0.000081508 9 1 0.000003371 0.000005707 0.000000211 10 1 0.000013439 0.000000367 0.000008734 11 1 -0.000045925 -0.000041146 0.000027081 12 1 -0.000035092 0.000030864 0.000019776 13 6 -0.000311018 -0.000334447 0.000145554 14 6 -0.000288145 0.000339369 0.000124998 15 6 0.000127977 -0.000072564 0.000095014 16 6 0.000117896 0.000069243 0.000079724 17 8 0.000035013 0.000001183 -0.000014899 18 8 -0.000035881 0.000027647 -0.000019651 19 8 -0.000035109 -0.000027916 -0.000019205 20 1 -0.000015763 -0.000018574 -0.000041496 21 1 -0.000009718 0.000014714 -0.000027855 22 1 -0.000031111 0.000008358 0.000024696 23 1 -0.000029855 -0.000012754 0.000026981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469001 RMS 0.000126268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000232066 RMS 0.000033674 Search for a saddle point. Step number 3 out of a maximum of 138 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 --- -0.01297 0.00042 0.00046 0.00141 0.00240 Eigenvalues --- 0.00431 0.00443 0.00655 0.00736 0.00859 Eigenvalues --- 0.00884 0.01042 0.01061 0.01231 0.01405 Eigenvalues --- 0.01495 0.01559 0.01681 0.02062 0.02213 Eigenvalues --- 0.02353 0.02398 0.02840 0.03270 0.03332 Eigenvalues --- 0.03597 0.03845 0.03876 0.04001 0.04282 Eigenvalues --- 0.04473 0.05273 0.05958 0.06629 0.07585 Eigenvalues --- 0.08550 0.10338 0.10554 0.10858 0.11594 Eigenvalues --- 0.15078 0.17424 0.17749 0.19624 0.20908 Eigenvalues --- 0.21770 0.24384 0.25981 0.26872 0.27226 Eigenvalues --- 0.27605 0.28546 0.29594 0.29663 0.32016 Eigenvalues --- 0.32897 0.32959 0.33297 0.35838 0.35898 Eigenvalues --- 0.42981 0.74334 0.75297 Eigenvectors required to have negative eigenvalues: R8 R13 R30 R29 R9 1 -0.36767 -0.36212 -0.25335 -0.24947 -0.19047 R14 R3 R15 D123 D127 1 -0.18908 -0.16136 -0.15913 -0.13283 0.13174 RFO step: Lambda0=6.059771959D-06 Lambda=-1.78051575D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098107 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63011 0.00021 0.00000 -0.00087 -0.00087 2.62924 R2 2.65104 0.00003 0.00000 0.00104 0.00104 2.65209 R3 5.24487 -0.00001 0.00000 0.00579 0.00579 5.25065 R4 5.33858 0.00000 0.00000 -0.00039 -0.00039 5.33819 R5 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R6 2.86199 0.00009 0.00000 -0.00012 -0.00012 2.86187 R7 2.05493 0.00003 0.00000 0.00004 0.00003 2.05497 R8 4.31902 -0.00012 0.00000 0.01342 0.01342 4.33244 R9 4.81481 -0.00005 0.00000 0.00628 0.00628 4.82109 R10 2.62992 0.00022 0.00000 -0.00024 -0.00024 2.62968 R11 2.86187 0.00010 0.00000 0.00031 0.00031 2.86218 R12 2.05490 0.00004 0.00000 0.00012 0.00012 2.05502 R13 4.32253 -0.00013 0.00000 0.00140 0.00140 4.32392 R14 4.81706 -0.00006 0.00000 -0.00160 -0.00160 4.81546 R15 5.24654 -0.00001 0.00000 0.00017 0.00017 5.24671 R16 5.33933 0.00000 0.00000 -0.00262 -0.00262 5.33670 R17 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R18 2.06640 0.00000 0.00000 0.00007 0.00007 2.06648 R19 2.07476 0.00000 0.00000 0.00006 0.00006 2.07482 R20 2.94492 0.00004 0.00000 0.00000 -0.00001 2.94491 R21 4.77876 -0.00001 0.00000 0.00179 0.00179 4.78055 R22 5.27284 0.00001 0.00000 0.00244 0.00244 5.27528 R23 5.30828 0.00000 0.00000 0.00093 0.00093 5.30921 R24 2.06642 0.00000 0.00000 0.00002 0.00002 2.06644 R25 2.07479 0.00000 0.00000 -0.00003 -0.00003 2.07475 R26 4.77932 -0.00001 0.00000 0.00017 0.00017 4.77949 R27 5.27336 0.00001 0.00000 0.00167 0.00167 5.27504 R28 5.30878 0.00000 0.00000 -0.00096 -0.00096 5.30782 R29 5.04782 -0.00004 0.00000 0.00198 0.00198 5.04979 R30 5.04473 -0.00004 0.00000 0.01276 0.01276 5.05749 R31 2.64245 0.00023 0.00000 -0.00071 -0.00071 2.64174 R32 2.79528 0.00011 0.00000 0.00083 0.00083 2.79611 R33 2.04110 0.00007 0.00000 0.00010 0.00010 2.04120 R34 2.79562 0.00009 0.00000 -0.00035 -0.00035 2.79527 R35 2.04117 0.00006 0.00000 -0.00010 -0.00010 2.04107 R36 2.64606 0.00006 0.00000 -0.00044 -0.00044 2.64562 R37 2.27178 -0.00004 0.00000 -0.00008 -0.00008 2.27171 R38 2.64580 0.00006 0.00000 0.00048 0.00048 2.64627 R39 2.27177 -0.00004 0.00000 -0.00003 -0.00003 2.27174 A1 2.06909 -0.00001 0.00000 0.00049 0.00049 2.06958 A2 2.09754 0.00001 0.00000 -0.00003 -0.00003 2.09752 A3 1.57033 0.00002 0.00000 -0.00139 -0.00139 1.56893 A4 1.79885 0.00003 0.00000 -0.00122 -0.00122 1.79763 A5 2.08836 0.00001 0.00000 -0.00017 -0.00017 2.08819 A6 1.96435 0.00002 0.00000 -0.00040 -0.00040 1.96394 A7 1.57762 0.00000 0.00000 -0.00019 -0.00019 1.57743 A8 2.08178 0.00000 0.00000 0.00125 0.00125 2.08303 A9 2.08804 -0.00002 0.00000 0.00027 0.00027 2.08832 A10 2.02637 0.00001 0.00000 0.00036 0.00036 2.02673 A11 1.73207 0.00001 0.00000 -0.00207 -0.00207 1.73000 A12 2.15993 0.00003 0.00000 -0.00261 -0.00261 2.15731 A13 1.43407 0.00001 0.00000 0.00077 0.00077 1.43484 A14 2.08208 -0.00001 0.00000 0.00021 0.00020 2.08228 A15 2.08817 -0.00002 0.00000 -0.00011 -0.00011 2.08806 A16 2.02653 0.00001 0.00000 -0.00017 -0.00017 2.02636 A17 1.73140 0.00001 0.00000 0.00024 0.00024 1.73163 A18 2.15903 0.00004 0.00000 0.00041 0.00041 2.15945 A19 1.43417 0.00001 0.00000 0.00019 0.00019 1.43437 A20 2.06916 -0.00001 0.00000 0.00027 0.00027 2.06943 A21 1.56963 0.00002 0.00000 0.00106 0.00106 1.57069 A22 1.79809 0.00003 0.00000 0.00155 0.00155 1.79964 A23 2.08831 0.00001 0.00000 -0.00002 -0.00002 2.08829 A24 2.09757 0.00000 0.00000 -0.00010 -0.00010 2.09747 A25 1.96453 0.00002 0.00000 -0.00107 -0.00107 1.96346 A26 1.57791 0.00000 0.00000 -0.00117 -0.00117 1.57675 A27 1.93421 -0.00001 0.00000 -0.00017 -0.00017 1.93404 A28 1.85771 0.00001 0.00000 0.00008 0.00008 1.85779 A29 1.96914 0.00001 0.00000 0.00040 0.00040 1.96954 A30 1.84010 0.00000 0.00000 -0.00026 -0.00026 1.83984 A31 1.94943 0.00000 0.00000 -0.00012 -0.00012 1.94931 A32 1.90611 -0.00001 0.00000 0.00005 0.00005 1.90616 A33 1.85777 0.00000 0.00000 0.00187 0.00187 1.85964 A34 1.92448 -0.00001 0.00000 0.00146 0.00146 1.92594 A35 2.15599 -0.00001 0.00000 0.00181 0.00181 2.15780 A36 0.83575 0.00001 0.00000 -0.00022 -0.00022 0.83553 A37 1.96913 0.00001 0.00000 0.00043 0.00043 1.96956 A38 1.93419 -0.00001 0.00000 -0.00008 -0.00008 1.93411 A39 1.85776 0.00001 0.00000 -0.00007 -0.00007 1.85769 A40 1.94946 0.00000 0.00000 -0.00025 -0.00025 1.94922 A41 1.90611 -0.00001 0.00000 0.00007 0.00007 1.90618 A42 1.84007 0.00000 0.00000 -0.00014 -0.00014 1.83993 A43 1.85811 0.00000 0.00000 0.00060 0.00060 1.85871 A44 1.92460 -0.00001 0.00000 0.00076 0.00076 1.92535 A45 2.15646 -0.00001 0.00000 0.00029 0.00029 2.15674 A46 0.83568 0.00001 0.00000 -0.00005 -0.00005 0.83563 A47 1.86667 0.00000 0.00000 0.00109 0.00109 1.86775 A48 1.73349 0.00000 0.00000 -0.00038 -0.00038 1.73311 A49 0.80998 0.00005 0.00000 -0.00021 -0.00021 0.80976 A50 1.57133 -0.00002 0.00000 0.00106 0.00106 1.57240 A51 2.24597 0.00005 0.00000 -0.00042 -0.00042 2.24555 A52 2.28117 0.00001 0.00000 0.00092 0.00092 2.28209 A53 1.57990 0.00001 0.00000 -0.00024 -0.00024 1.57965 A54 1.32989 0.00000 0.00000 -0.00143 -0.00143 1.32846 A55 1.87251 -0.00002 0.00000 -0.00025 -0.00025 1.87225 A56 2.20509 0.00001 0.00000 0.00039 0.00039 2.20548 A57 2.08061 0.00001 0.00000 0.00039 0.00039 2.08100 A58 0.81037 0.00004 0.00000 -0.00158 -0.00158 0.80879 A59 1.57190 -0.00002 0.00000 -0.00073 -0.00073 1.57117 A60 2.24623 0.00005 0.00000 -0.00146 -0.00146 2.24477 A61 1.86740 0.00000 0.00000 -0.00141 -0.00142 1.86599 A62 1.73356 0.00000 0.00000 -0.00080 -0.00080 1.73276 A63 2.28218 0.00001 0.00000 -0.00254 -0.00254 2.27964 A64 1.57983 0.00001 0.00000 -0.00027 -0.00027 1.57955 A65 1.33018 0.00000 0.00000 -0.00221 -0.00221 1.32798 A66 1.87230 -0.00002 0.00000 0.00048 0.00047 1.87277 A67 2.20480 0.00001 0.00000 0.00130 0.00129 2.20609 A68 2.08040 0.00001 0.00000 0.00121 0.00120 2.08160 A69 1.61483 -0.00001 0.00000 0.00015 0.00015 1.61498 A70 1.88594 0.00000 0.00000 0.00005 0.00005 1.88598 A71 2.27687 -0.00003 0.00000 -0.00044 -0.00044 2.27643 A72 2.12018 0.00003 0.00000 0.00039 0.00039 2.12057 A73 1.61475 -0.00001 0.00000 0.00050 0.00050 1.61525 A74 1.88597 0.00001 0.00000 -0.00007 -0.00007 1.88589 A75 2.27669 -0.00003 0.00000 0.00018 0.00018 2.27687 A76 2.12032 0.00002 0.00000 -0.00009 -0.00009 2.12023 A77 0.87595 0.00001 0.00000 -0.00051 -0.00051 0.87544 A78 1.83479 0.00001 0.00000 -0.00091 -0.00091 1.83388 A79 1.83468 0.00001 0.00000 -0.00044 -0.00044 1.83424 A80 1.89920 0.00004 0.00000 0.00000 0.00000 1.89920 D1 -0.62444 0.00000 0.00000 0.00383 0.00383 -0.62060 D2 2.96982 0.00003 0.00000 -0.00090 -0.00090 2.96892 D3 2.77082 -0.00001 0.00000 0.00256 0.00257 2.77338 D4 0.08189 0.00002 0.00000 -0.00217 -0.00217 0.07972 D5 0.00028 0.00000 0.00000 -0.00090 -0.00090 -0.00061 D6 -0.86194 0.00003 0.00000 -0.00211 -0.00211 -0.86405 D7 -1.17788 0.00001 0.00000 -0.00197 -0.00197 -1.17985 D8 -2.88921 -0.00001 0.00000 -0.00151 -0.00151 -2.89072 D9 0.86207 -0.00003 0.00000 0.00179 0.00179 0.86386 D10 -0.00015 0.00000 0.00000 0.00058 0.00058 0.00043 D11 -0.31609 -0.00001 0.00000 0.00072 0.00072 -0.31537 D12 -2.02742 -0.00003 0.00000 0.00118 0.00118 -2.02624 D13 1.17811 -0.00002 0.00000 0.00141 0.00141 1.17952 D14 0.31589 0.00001 0.00000 0.00020 0.00019 0.31609 D15 -0.00005 0.00000 0.00000 0.00034 0.00034 0.00029 D16 -1.71138 -0.00002 0.00000 0.00080 0.00080 -1.71058 D17 2.88958 0.00001 0.00000 0.00039 0.00039 2.88996 D18 2.02736 0.00003 0.00000 -0.00083 -0.00083 2.02653 D19 1.71141 0.00002 0.00000 -0.00068 -0.00068 1.71073 D20 0.00009 0.00000 0.00000 -0.00023 -0.00023 -0.00014 D21 -2.69038 0.00002 0.00000 0.00025 0.00025 -2.69013 D22 0.00029 0.00000 0.00000 -0.00114 -0.00114 -0.00085 D23 -1.96180 0.00003 0.00000 -0.00065 -0.00065 -1.96245 D24 1.45689 0.00000 0.00000 0.00123 0.00123 1.45811 D25 -2.13563 -0.00003 0.00000 -0.00017 -0.00017 -2.13580 D26 2.18546 0.00001 0.00000 0.00033 0.00032 2.18579 D27 2.79191 0.00001 0.00000 -0.00425 -0.00426 2.78765 D28 -1.49913 0.00000 0.00000 -0.00461 -0.00461 -1.50374 D29 0.59113 0.00001 0.00000 -0.00427 -0.00427 0.58686 D30 -0.78680 -0.00003 0.00000 0.00028 0.00028 -0.78651 D31 1.20535 -0.00003 0.00000 -0.00007 -0.00007 1.20529 D32 -2.98757 -0.00003 0.00000 0.00027 0.00027 -2.98730 D33 1.02969 0.00001 0.00000 -0.00043 -0.00044 1.02925 D34 3.02184 0.00001 0.00000 -0.00079 -0.00079 3.02105 D35 -1.17109 0.00001 0.00000 -0.00045 -0.00045 -1.17154 D36 0.92939 0.00001 0.00000 0.00004 0.00003 0.92942 D37 2.92154 0.00001 0.00000 -0.00032 -0.00032 2.92122 D38 -1.27139 0.00001 0.00000 0.00002 0.00002 -1.27137 D39 1.09230 -0.00002 0.00000 -0.00005 -0.00005 1.09226 D40 -0.85198 0.00000 0.00000 0.00017 0.00017 -0.85181 D41 1.91432 0.00000 0.00000 -0.00039 -0.00038 1.91393 D42 0.62380 0.00000 0.00000 -0.00167 -0.00167 0.62213 D43 -2.77127 0.00001 0.00000 -0.00104 -0.00104 -2.77231 D44 -2.96899 -0.00004 0.00000 -0.00189 -0.00189 -2.97088 D45 -0.08088 -0.00002 0.00000 -0.00126 -0.00126 -0.08214 D46 -0.59020 -0.00001 0.00000 0.00089 0.00089 -0.58930 D47 -2.79098 -0.00001 0.00000 0.00095 0.00095 -2.79003 D48 1.50008 0.00000 0.00000 0.00119 0.00119 1.50127 D49 2.98710 0.00004 0.00000 0.00109 0.00109 2.98819 D50 0.78631 0.00004 0.00000 0.00115 0.00115 0.78746 D51 -1.20581 0.00004 0.00000 0.00139 0.00139 -1.20442 D52 1.17101 -0.00001 0.00000 0.00060 0.00060 1.17160 D53 -1.02978 -0.00002 0.00000 0.00065 0.00065 -1.02913 D54 -3.02190 -0.00001 0.00000 0.00089 0.00089 -3.02101 D55 1.27119 -0.00001 0.00000 0.00072 0.00072 1.27191 D56 -0.92959 -0.00001 0.00000 0.00077 0.00077 -0.92882 D57 -2.92172 -0.00001 0.00000 0.00101 0.00101 -2.92071 D58 -1.09238 0.00002 0.00000 -0.00003 -0.00003 -1.09241 D59 0.85188 0.00000 0.00000 -0.00013 -0.00013 0.85175 D60 2.69055 -0.00002 0.00000 -0.00085 -0.00085 2.68971 D61 0.00029 0.00000 0.00000 -0.00114 -0.00114 -0.00085 D62 1.96207 -0.00004 0.00000 -0.00069 -0.00070 1.96138 D63 -1.45706 0.00001 0.00000 -0.00063 -0.00063 -1.45769 D64 2.13586 0.00003 0.00000 -0.00093 -0.00093 2.13493 D65 -2.18554 -0.00001 0.00000 -0.00048 -0.00048 -2.18602 D66 1.05397 -0.00002 0.00000 0.00075 0.00075 1.05472 D67 -0.77831 0.00001 0.00000 -0.00199 -0.00199 -0.78030 D68 -1.32649 -0.00001 0.00000 -0.00220 -0.00220 -1.32869 D69 -0.41545 0.00000 0.00000 -0.00174 -0.00174 -0.41719 D70 -2.78151 0.00001 0.00000 -0.00186 -0.00186 -2.78337 D71 2.95348 -0.00001 0.00000 -0.00206 -0.00207 2.95142 D72 -2.41866 0.00000 0.00000 -0.00161 -0.00161 -2.42027 D73 1.43341 0.00001 0.00000 -0.00169 -0.00169 1.43171 D74 0.88522 0.00000 0.00000 -0.00190 -0.00190 0.88332 D75 1.79626 0.00001 0.00000 -0.00144 -0.00144 1.79482 D76 -0.00054 0.00000 0.00000 0.00199 0.00198 0.00144 D77 2.19202 -0.00001 0.00000 0.00203 0.00202 2.19405 D78 -2.06271 -0.00001 0.00000 0.00176 0.00176 -2.06096 D79 -2.19313 0.00001 0.00000 0.00200 0.00200 -2.19113 D80 -0.00056 0.00000 0.00000 0.00204 0.00204 0.00147 D81 2.02789 0.00000 0.00000 0.00177 0.00177 2.02965 D82 2.06159 0.00001 0.00000 0.00236 0.00236 2.06395 D83 -2.02904 0.00000 0.00000 0.00240 0.00240 -2.02664 D84 -0.00059 0.00000 0.00000 0.00213 0.00213 0.00154 D85 0.10014 0.00002 0.00000 0.00015 0.00016 0.10030 D86 -0.91733 0.00000 0.00000 0.00102 0.00102 -0.91631 D87 -0.27991 -0.00002 0.00000 0.00085 0.00086 -0.27905 D88 -2.96609 0.00001 0.00000 -0.00022 -0.00023 -2.96631 D89 -2.32867 -0.00001 0.00000 -0.00039 -0.00039 -2.32906 D90 0.77914 -0.00001 0.00000 -0.00058 -0.00058 0.77856 D91 1.32740 0.00001 0.00000 -0.00074 -0.00074 1.32666 D92 0.41640 0.00000 0.00000 -0.00108 -0.00108 0.41532 D93 -1.43255 -0.00001 0.00000 -0.00090 -0.00090 -1.43346 D94 -0.88429 0.00000 0.00000 -0.00106 -0.00106 -0.88536 D95 -1.79530 -0.00001 0.00000 -0.00140 -0.00140 -1.79670 D96 2.78237 -0.00001 0.00000 -0.00077 -0.00077 2.78160 D97 -2.95255 0.00001 0.00000 -0.00093 -0.00093 -2.95348 D98 2.41963 0.00000 0.00000 -0.00127 -0.00127 2.41836 D99 -0.10046 -0.00002 0.00000 0.00046 0.00046 -0.10000 D100 0.91701 0.00000 0.00000 0.00000 0.00000 0.91701 D101 0.27945 0.00002 0.00000 0.00031 0.00031 0.27976 D102 2.96631 0.00000 0.00000 -0.00023 -0.00023 2.96607 D103 2.32875 0.00001 0.00000 0.00007 0.00007 2.32883 D104 -0.43833 -0.00004 0.00000 0.00058 0.00058 -0.43775 D105 0.00002 0.00000 0.00000 0.00011 0.00011 0.00013 D106 -0.00834 0.00000 0.00000 0.00021 0.00021 -0.00813 D107 1.84680 -0.00001 0.00000 -0.00118 -0.00118 1.84562 D108 -1.82487 -0.00002 0.00000 0.00491 0.00491 -1.81996 D109 -0.00015 0.00000 0.00000 0.00058 0.00058 0.00043 D110 0.43821 0.00004 0.00000 0.00010 0.00010 0.43831 D111 0.42984 0.00004 0.00000 0.00021 0.00021 0.43005 D112 2.28499 0.00004 0.00000 -0.00118 -0.00118 2.28381 D113 -1.38668 0.00002 0.00000 0.00491 0.00491 -1.38178 D114 -0.42995 -0.00004 0.00000 0.00059 0.00059 -0.42936 D115 0.00841 0.00000 0.00000 0.00011 0.00012 0.00853 D116 0.00004 0.00000 0.00000 0.00022 0.00022 0.00026 D117 1.85519 0.00000 0.00000 -0.00117 -0.00117 1.85402 D118 -1.81648 -0.00002 0.00000 0.00492 0.00492 -1.81156 D119 -2.28482 -0.00004 0.00000 0.00066 0.00066 -2.28415 D120 -1.84646 0.00001 0.00000 0.00019 0.00019 -1.84627 D121 -1.85483 0.00000 0.00000 0.00029 0.00029 -1.85454 D122 0.00032 0.00000 0.00000 -0.00109 -0.00109 -0.00078 D123 2.61183 -0.00002 0.00000 0.00499 0.00499 2.61683 D124 1.38543 -0.00002 0.00000 -0.00044 -0.00044 1.38499 D125 1.82379 0.00002 0.00000 -0.00092 -0.00092 1.82287 D126 1.81542 0.00002 0.00000 -0.00081 -0.00081 1.81461 D127 -2.61262 0.00002 0.00000 -0.00220 -0.00220 -2.61482 D128 -0.00111 0.00000 0.00000 0.00389 0.00389 0.00278 D129 -0.36423 -0.00001 0.00000 -0.00004 -0.00004 -0.36427 D130 -1.86462 0.00000 0.00000 -0.00085 -0.00085 -1.86546 D131 1.25508 0.00000 0.00000 -0.00064 -0.00064 1.25444 D132 -0.24797 0.00001 0.00000 -0.00011 -0.00011 -0.24807 D133 -1.74836 0.00002 0.00000 -0.00091 -0.00091 -1.74927 D134 1.37134 0.00002 0.00000 -0.00071 -0.00071 1.37063 D135 -0.75112 -0.00002 0.00000 0.00010 0.00010 -0.75102 D136 -2.25151 -0.00001 0.00000 -0.00071 -0.00071 -2.25222 D137 0.86819 -0.00001 0.00000 -0.00050 -0.00050 0.86768 D138 1.57541 -0.00001 0.00000 0.00092 0.00092 1.57633 D139 0.07502 0.00000 0.00000 0.00011 0.00011 0.07513 D140 -3.08846 0.00000 0.00000 0.00031 0.00031 -3.08815 D141 -2.05033 -0.00003 0.00000 0.00195 0.00195 -2.04838 D142 2.73246 -0.00002 0.00000 0.00114 0.00114 2.73361 D143 -0.43102 -0.00002 0.00000 0.00135 0.00135 -0.42967 D144 0.24816 -0.00001 0.00000 -0.00007 -0.00007 0.24809 D145 1.74856 -0.00002 0.00000 0.00039 0.00039 1.74895 D146 -1.37107 -0.00002 0.00000 -0.00008 -0.00008 -1.37115 D147 0.36445 0.00001 0.00000 -0.00043 -0.00043 0.36402 D148 1.86484 0.00000 0.00000 0.00003 0.00003 1.86488 D149 -1.25478 0.00000 0.00000 -0.00044 -0.00044 -1.25522 D150 0.75158 0.00002 0.00000 -0.00145 -0.00145 0.75013 D151 2.25198 0.00001 0.00000 -0.00099 -0.00099 2.25099 D152 -0.86764 0.00001 0.00000 -0.00146 -0.00146 -0.86911 D153 -1.57596 0.00001 0.00000 0.00129 0.00129 -1.57467 D154 -0.07556 0.00000 0.00000 0.00175 0.00175 -0.07381 D155 3.08800 0.00000 0.00000 0.00128 0.00128 3.08928 D156 2.05112 0.00003 0.00000 -0.00434 -0.00434 2.04678 D157 -2.73167 0.00002 0.00000 -0.00388 -0.00388 -2.73555 D158 0.43189 0.00002 0.00000 -0.00435 -0.00435 0.42754 D159 1.06034 0.00000 0.00000 0.00064 0.00064 1.06098 D160 -0.12363 0.00000 0.00000 0.00102 0.00102 -0.12261 D161 -2.06172 0.00000 0.00000 0.00047 0.00047 -2.06125 D162 3.03750 0.00000 0.00000 0.00085 0.00085 3.03835 D163 -1.06015 0.00000 0.00000 -0.00108 -0.00108 -1.06123 D164 0.12382 0.00000 0.00000 -0.00169 -0.00169 0.12213 D165 2.06184 0.00000 0.00000 -0.00065 -0.00065 2.06118 D166 -3.03738 0.00000 0.00000 -0.00127 -0.00127 -3.03864 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006947 0.001800 NO RMS Displacement 0.000981 0.001200 YES Predicted change in Energy= 2.141051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339522 0.702461 -0.690442 2 6 0 -1.414313 1.367894 0.107676 3 6 0 -1.412412 -1.366566 0.105529 4 6 0 -2.338919 -0.700963 -0.691355 5 6 0 -1.032366 0.779182 1.449712 6 1 0 -0.075967 1.183106 1.793165 7 1 0 -1.777465 1.140147 2.170836 8 6 0 -1.032368 -0.779199 1.448876 9 1 0 -0.076453 -1.183386 1.793312 10 1 0 -1.778550 -1.140942 2.168435 11 1 0 -1.286857 -2.441659 0.000634 12 1 0 -1.288240 2.442925 0.003069 13 6 0 0.405217 -0.699208 -1.113635 14 6 0 0.406495 0.698743 -1.114221 15 6 0 1.481525 -1.139129 -0.198565 16 6 0 1.482400 1.138067 -0.199106 17 8 0 2.033996 -0.000813 0.400617 18 8 0 1.872726 -2.243402 0.071017 19 8 0 1.874654 2.241957 0.070589 20 1 0 0.115444 -1.339740 -1.933690 21 1 0 0.115761 1.339608 -1.933587 22 1 0 -2.880079 1.240729 -1.465789 23 1 0 -2.879090 -1.238776 -1.467281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391332 0.000000 3 C 2.402910 2.734461 0.000000 4 C 1.403424 2.402814 1.391569 0.000000 5 C 2.508944 1.514439 2.560371 2.912400 0.000000 6 H 3.394556 2.160137 3.336919 3.852727 1.093533 7 H 2.948625 2.107221 3.268389 3.449211 1.097947 8 C 2.912156 2.560217 1.514601 2.508742 1.558382 9 H 3.853173 3.337704 2.160314 3.394857 2.209866 10 H 3.447609 3.267056 2.107260 2.947202 2.181796 11 H 3.386914 3.813187 1.087471 2.148420 3.540962 12 H 2.148340 1.087441 3.812890 3.386765 2.219524 13 C 3.110846 3.012507 2.288122 2.776438 3.289837 14 C 2.778527 2.292626 3.010268 3.110512 2.941181 15 C 4.270105 3.842502 2.918745 3.876935 3.566004 16 C 3.877919 2.921965 3.840043 4.269288 3.028439 17 O 4.562090 3.721559 3.718883 4.561249 3.333402 18 O 5.196245 4.883382 3.400318 4.549536 4.413204 19 O 4.550659 3.403331 4.881338 5.195722 3.534467 20 H 3.426822 3.720028 2.548231 2.824063 4.153879 21 H 2.824851 2.551211 3.717080 3.425277 3.616487 22 H 1.087702 2.154166 3.379507 2.159344 3.482415 23 H 2.159401 3.379465 2.154345 1.087699 3.998923 6 7 8 9 10 6 H 0.000000 7 H 1.743438 0.000000 8 C 2.209949 2.181808 0.000000 9 H 2.366492 2.904268 1.093516 0.000000 10 H 2.905308 2.281090 1.097912 1.743460 0.000000 11 H 4.221178 4.216611 2.219447 2.502404 2.575459 12 H 2.502238 2.576002 3.540891 4.221792 4.215841 13 C 3.496302 4.351445 2.939305 2.986097 3.966857 14 C 2.986683 3.969398 3.290001 3.497056 4.351402 15 C 3.433008 4.629274 3.027089 2.529195 4.028745 16 C 2.529759 4.030304 3.565924 3.433497 4.629571 17 O 2.791558 4.354618 3.332764 2.791429 4.354375 18 O 4.301645 5.401994 3.532981 2.808777 4.352746 19 O 2.809512 4.354653 4.413370 4.302043 5.402857 20 H 4.504536 5.155587 3.615720 3.735213 4.522629 21 H 3.734961 4.524420 4.153143 4.504689 5.154428 22 H 4.299668 3.801436 3.998677 4.935422 4.482556 23 H 4.934928 4.484277 3.482178 4.299920 3.799894 11 12 13 14 15 11 H 0.000000 12 H 4.884585 0.000000 13 C 2.672236 3.740029 0.000000 14 C 3.737976 2.676309 1.397951 0.000000 15 C 3.065975 4.532478 1.479636 2.317734 0.000000 16 C 4.530245 3.069197 2.317815 1.479194 2.277196 17 O 4.140746 4.143325 2.331015 2.330853 1.400002 18 O 3.166579 5.653138 2.437523 3.494401 1.202136 19 O 5.651222 3.169991 3.494578 2.437371 3.414489 20 H 2.631023 4.475479 1.080158 2.216225 2.217449 21 H 4.472865 2.634229 2.216500 1.080089 3.319600 22 H 4.271854 2.477250 3.831519 3.349465 5.127686 23 H 2.477278 4.271727 3.347069 3.830626 4.542525 16 17 18 19 20 16 C 0.000000 17 O 1.400348 0.000000 18 O 3.414624 2.272411 0.000000 19 O 1.202152 2.272515 4.485359 0.000000 20 H 3.319169 3.304929 2.814870 4.465479 0.000000 21 H 2.217373 3.305277 4.465794 2.815077 2.679348 22 H 4.543814 5.401206 6.090163 5.096116 3.981320 23 H 5.126426 5.400000 5.094643 6.089222 3.032320 21 22 23 21 H 0.000000 22 H 3.033755 0.000000 23 H 3.979276 2.479505 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.333755 -0.700849 -0.700863 2 6 0 1.412196 -1.367029 0.100847 3 6 0 1.408413 1.367429 0.099102 4 6 0 2.332186 0.702574 -0.701571 5 6 0 1.035208 -0.778770 1.444483 6 1 0 0.080465 -1.183398 1.791694 7 1 0 1.783428 -1.139325 2.162574 8 6 0 1.034138 0.779611 1.443872 9 1 0 0.079329 1.183094 1.792180 10 1 0 1.782939 1.141765 2.160498 11 1 0 1.281702 2.442450 -0.005136 12 1 0 1.286443 -2.442132 -0.003410 13 6 0 -0.413613 0.698996 -1.112890 14 6 0 -0.413934 -0.698955 -1.113673 15 6 0 -1.486559 1.138049 -0.193466 16 6 0 -1.485875 -1.139147 -0.194332 17 8 0 -2.035853 -0.000730 0.407753 18 8 0 -1.877438 2.242015 0.077835 19 8 0 -1.876292 -2.243344 0.076768 20 1 0 -0.127556 1.339843 -1.934004 21 1 0 -0.126036 -1.339504 -1.934285 22 1 0 2.871580 -1.238636 -1.478439 23 1 0 2.868885 1.240867 -1.479570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958842 0.8577298 0.6606707 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1834156037 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986457. SCF Done: E(RB3LYP) = -612.679310800 A.U. after 9 cycles Convg = 0.7954D-08 -V/T = 2.0092 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 -0.000007407 -0.000023982 -0.000024573 2 6 0.000063294 -0.000005848 -0.000041956 3 6 -0.000042373 0.000009101 -0.000005320 4 6 0.000030272 -0.000017462 0.000018758 5 6 -0.000002246 0.000004240 0.000011743 6 1 -0.000005832 -0.000000369 -0.000002265 7 1 0.000002101 -0.000000186 -0.000001584 8 6 -0.000003247 -0.000003390 -0.000004684 9 1 -0.000000611 0.000002434 0.000004132 10 1 -0.000005807 -0.000001139 -0.000001084 11 1 0.000003054 0.000005938 -0.000004593 12 1 -0.000018320 0.000013215 0.000012266 13 6 0.000015091 0.000003269 -0.000007061 14 6 -0.000047462 -0.000011878 0.000033884 15 6 -0.000008020 0.000003585 -0.000015995 16 6 0.000025473 0.000007671 0.000014826 17 8 0.000001246 0.000001125 0.000003090 18 8 0.000000816 -0.000002281 0.000003287 19 8 -0.000004135 -0.000004673 0.000001734 20 1 0.000008478 0.000005577 0.000011745 21 1 0.000000086 0.000006048 -0.000009734 22 1 -0.000000001 0.000005737 0.000003675 23 1 -0.000004451 0.000003265 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063294 RMS 0.000015771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023803 RMS 0.000003609 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01280 0.00043 0.00094 0.00146 0.00240 Eigenvalues --- 0.00432 0.00443 0.00653 0.00736 0.00857 Eigenvalues --- 0.00879 0.01042 0.01061 0.01233 0.01398 Eigenvalues --- 0.01498 0.01563 0.01681 0.02063 0.02213 Eigenvalues --- 0.02354 0.02398 0.02840 0.03270 0.03332 Eigenvalues --- 0.03597 0.03845 0.03876 0.04000 0.04282 Eigenvalues --- 0.04473 0.05274 0.05957 0.06629 0.07584 Eigenvalues --- 0.08550 0.10338 0.10554 0.10858 0.11593 Eigenvalues --- 0.15078 0.17429 0.17751 0.19624 0.20908 Eigenvalues --- 0.21770 0.24385 0.25996 0.26872 0.27227 Eigenvalues --- 0.27603 0.28552 0.29592 0.29660 0.32015 Eigenvalues --- 0.32898 0.32957 0.33297 0.35838 0.35898 Eigenvalues --- 0.42982 0.74334 0.75296 Eigenvectors required to have negative eigenvalues: R13 R8 R29 R30 R14 1 -0.37368 -0.35527 -0.25826 -0.25282 -0.19558 R9 R15 R3 D127 D123 1 -0.18083 -0.16301 -0.15635 0.13312 -0.13067 RFO step: Lambda0=9.507608062D-09 Lambda=-4.52364987D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065252 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62924 0.00001 0.00000 0.00030 0.00030 2.62953 R2 2.65209 0.00000 0.00000 0.00000 0.00001 2.65209 R3 5.25065 0.00000 0.00000 -0.00271 -0.00271 5.24795 R4 5.33819 0.00000 0.00000 -0.00113 -0.00113 5.33706 R5 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R6 2.86187 0.00001 0.00000 0.00023 0.00023 2.86211 R7 2.05497 0.00001 0.00000 0.00005 0.00005 2.05502 R8 4.33244 -0.00002 0.00000 -0.00583 -0.00583 4.32660 R9 4.82109 -0.00001 0.00000 -0.00401 -0.00401 4.81709 R10 2.62968 -0.00002 0.00000 -0.00035 -0.00035 2.62933 R11 2.86218 0.00000 0.00000 -0.00020 -0.00020 2.86198 R12 2.05502 0.00000 0.00000 -0.00004 -0.00004 2.05499 R13 4.32392 0.00001 0.00000 0.00604 0.00604 4.32996 R14 4.81546 0.00000 0.00000 0.00385 0.00385 4.81931 R15 5.24671 0.00000 0.00000 0.00275 0.00275 5.24946 R16 5.33670 0.00000 0.00000 0.00084 0.00084 5.33755 R17 2.05545 0.00000 0.00000 0.00000 0.00000 2.05546 R18 2.06648 0.00000 0.00000 -0.00002 -0.00002 2.06645 R19 2.07482 0.00000 0.00000 -0.00005 -0.00005 2.07477 R20 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 R21 4.78055 0.00000 0.00000 -0.00074 -0.00074 4.77982 R22 5.27528 0.00000 0.00000 0.00007 0.00007 5.27535 R23 5.30921 0.00000 0.00000 -0.00096 -0.00096 5.30825 R24 2.06644 0.00000 0.00000 0.00002 0.00002 2.06647 R25 2.07475 0.00000 0.00000 0.00005 0.00005 2.07480 R26 4.77949 0.00000 0.00000 0.00090 0.00091 4.78039 R27 5.27504 0.00000 0.00000 0.00039 0.00039 5.27542 R28 5.30782 0.00000 0.00000 0.00118 0.00118 5.30900 R29 5.04979 0.00000 0.00000 0.00561 0.00561 5.05540 R30 5.05749 0.00000 0.00000 -0.00496 -0.00496 5.05253 R31 2.64174 0.00000 0.00000 -0.00003 -0.00003 2.64171 R32 2.79611 -0.00001 0.00000 -0.00058 -0.00058 2.79552 R33 2.04120 -0.00001 0.00000 -0.00010 -0.00010 2.04110 R34 2.79527 0.00002 0.00000 0.00061 0.00061 2.79588 R35 2.04107 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0.00135 0.00135 -2.73420 D158 0.42754 0.00000 0.00000 0.00147 0.00147 0.42901 D159 1.06098 0.00000 0.00000 0.00012 0.00012 1.06110 D160 -0.12261 0.00000 0.00000 0.00038 0.00038 -0.12223 D161 -2.06125 0.00000 0.00000 -0.00001 -0.00001 -2.06126 D162 3.03835 0.00000 0.00000 0.00025 0.00025 3.03859 D163 -1.06123 0.00000 0.00000 0.00016 0.00016 -1.06107 D164 0.12213 0.00000 0.00000 0.00029 0.00029 0.12242 D165 2.06118 0.00000 0.00000 0.00005 0.00005 2.06123 D166 -3.03864 0.00000 0.00000 0.00018 0.00018 -3.03847 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003215 0.001800 NO RMS Displacement 0.000653 0.001200 YES Predicted change in Energy=-2.214285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338913 0.702158 -0.690902 2 6 0 -1.412693 1.367251 0.106600 3 6 0 -1.414114 -1.367234 0.106588 4 6 0 -2.339488 -0.701269 -0.690986 5 6 0 -1.032193 0.778949 1.449365 6 1 0 -0.076014 1.182705 1.793586 7 1 0 -1.777913 1.140435 2.169548 8 6 0 -1.032592 -0.779432 1.449206 9 1 0 -0.076436 -1.183772 1.792834 10 1 0 -1.778106 -1.140682 2.169745 11 1 0 -1.288531 -2.442296 0.001603 12 1 0 -1.286874 2.442363 0.002223 13 6 0 0.405967 -0.698666 -1.114255 14 6 0 0.405828 0.699268 -1.113553 15 6 0 1.481911 -1.138777 -0.199346 16 6 0 1.482173 1.138418 -0.198349 17 8 0 2.034125 -0.000420 0.400560 18 8 0 1.873543 -2.242983 0.069930 19 8 0 1.873978 2.242381 0.071633 20 1 0 0.115292 -1.339103 -1.933997 21 1 0 0.115881 1.340270 -1.933156 22 1 0 -2.879117 1.240503 -1.466436 23 1 0 -2.880095 -1.239030 -1.466646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391489 0.000000 3 C 2.402837 2.734486 0.000000 4 C 1.403427 2.402887 1.391384 0.000000 5 C 2.508816 1.514562 2.560277 2.912245 0.000000 6 H 3.394749 2.160252 3.337464 3.853021 1.093520 7 H 2.947709 2.107270 3.267500 3.448173 1.097922 8 C 2.912327 2.560336 1.514495 2.508886 1.558382 9 H 3.852853 3.337167 2.160200 3.394638 2.209913 10 H 3.448748 3.267999 2.107233 2.948221 2.181814 11 H 3.386807 3.813016 1.087452 2.148340 3.540925 12 H 2.148377 1.087470 3.813150 3.386880 2.219466 13 C 3.110612 3.010984 2.291318 2.777893 3.289955 14 C 2.777094 2.289540 3.011871 3.110760 2.939865 15 C 4.269586 3.840900 2.921087 3.877655 3.566040 16 C 3.877322 2.919864 3.841842 4.269921 3.027576 17 O 4.561619 3.719878 3.720880 4.561924 3.333124 18 O 5.195913 4.882057 3.402494 4.550330 4.413413 19 O 4.549968 3.401365 4.882837 5.196149 3.533499 20 H 3.425661 3.717946 2.550267 2.824509 4.153313 21 H 2.824251 2.549092 3.719142 3.426325 3.615882 22 H 1.087699 2.154277 3.379487 2.159399 3.482249 23 H 2.159368 3.379508 2.154206 1.087701 3.998763 6 7 8 9 10 6 H 0.000000 7 H 1.743443 0.000000 8 C 2.209892 2.181808 0.000000 9 H 2.366477 2.904974 1.093528 0.000000 10 H 2.904606 2.281116 1.097938 1.743444 0.000000 11 H 4.221615 4.216094 2.219499 2.502312 2.575795 12 H 2.502379 2.575546 3.540958 4.221410 4.216357 13 C 3.496770 4.351435 2.940631 2.986504 3.968653 14 C 2.986191 3.967633 3.289885 3.496499 4.351440 15 C 3.433393 4.629570 3.028131 2.529674 4.029926 16 C 2.529370 4.029280 3.566038 3.433167 4.629425 17 O 2.791593 4.354595 3.333357 2.791633 4.354689 18 O 4.301988 5.402688 3.534120 2.809403 4.354174 19 O 2.809004 4.353372 4.413300 4.301764 5.402306 20 H 4.504551 5.154747 3.616204 3.734990 4.523828 21 H 3.735003 4.523115 4.153613 4.504527 5.155201 22 H 4.299823 3.800401 3.998846 4.935075 4.483757 23 H 4.935260 4.483143 3.482340 4.299740 3.800972 11 12 13 14 15 11 H 0.000000 12 H 4.884660 0.000000 13 C 2.675203 3.738756 0.000000 14 C 3.739499 2.673682 1.397935 0.000000 15 C 3.068369 4.531155 1.479328 2.317787 0.000000 16 C 4.531919 3.067266 2.317753 1.479516 2.277195 17 O 4.142700 4.141847 2.330903 2.330977 1.400245 18 O 3.169086 5.652016 2.437414 3.494519 1.202146 19 O 5.652661 3.167933 3.494445 2.437484 3.414583 20 H 2.633306 4.473757 1.080106 2.216415 2.217383 21 H 4.474759 2.632113 2.216305 1.080139 3.319308 22 H 4.271781 2.477229 3.830951 3.347884 5.126895 23 H 2.477233 4.271836 3.348788 3.831315 4.543479 16 17 18 19 20 16 C 0.000000 17 O 1.400105 0.000000 18 O 3.414530 2.272486 0.000000 19 O 1.202139 2.272443 4.485365 0.000000 20 H 3.319479 3.305170 2.814990 4.465709 0.000000 21 H 2.217443 3.305047 4.465583 2.814941 2.679373 22 H 4.543052 5.400511 6.089571 5.095227 3.979882 23 H 5.127399 5.400942 5.095691 6.089971 3.033278 21 22 23 21 H 0.000000 22 H 3.032786 0.000000 23 H 3.980740 2.479533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.332681 -0.702004 -0.701425 2 6 0 1.409652 -1.367322 0.099581 3 6 0 1.411096 1.367163 0.100359 4 6 0 2.333267 0.701423 -0.701103 5 6 0 1.034530 -0.779408 1.444029 6 1 0 0.079732 -1.183257 1.791953 7 1 0 1.783121 -1.141109 2.161118 8 6 0 1.034942 0.778973 1.444321 9 1 0 0.080172 1.183220 1.791888 10 1 0 1.783334 1.140007 2.161977 11 1 0 1.285103 2.442257 -0.003810 12 1 0 1.283407 -2.442402 -0.004605 13 6 0 -0.413859 0.698964 -1.113389 14 6 0 -0.413729 -0.698971 -1.113095 15 6 0 -1.486131 1.138817 -0.194057 16 6 0 -1.486409 -1.138378 -0.193721 17 8 0 -2.035951 0.000289 0.407722 18 8 0 -1.876673 2.242947 0.077105 19 8 0 -1.877141 -2.242417 0.077504 20 1 0 -0.126459 1.339637 -1.934101 21 1 0 -0.127067 -1.339735 -1.934037 22 1 0 2.869774 -1.240127 -1.479271 23 1 0 2.870773 1.239406 -1.478763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958847 0.8576953 0.6606474 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1767663817 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986457. SCF Done: E(RB3LYP) = -612.679310932 A.U. after 8 cycles Convg = 0.6080D-08 -V/T = 2.0092 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 0.000016216 0.000010565 0.000010944 2 6 -0.000021213 -0.000006382 -0.000004893 3 6 0.000031689 0.000002793 -0.000019655 4 6 -0.000005034 0.000012500 -0.000013075 5 6 -0.000001471 0.000003030 -0.000004582 6 1 -0.000000938 -0.000002281 0.000003579 7 1 -0.000005289 0.000000587 -0.000002357 8 6 -0.000000983 -0.000002061 0.000004993 9 1 -0.000004322 -0.000000294 -0.000000937 10 1 -0.000000220 0.000000664 -0.000001523 11 1 -0.000008216 -0.000006229 0.000005355 12 1 0.000003760 -0.000005574 -0.000003852 13 6 -0.000024054 0.000005035 0.000018096 14 6 0.000002168 0.000000704 0.000002050 15 6 0.000012939 -0.000002202 0.000007861 16 6 -0.000004071 -0.000003273 -0.000010364 17 8 -0.000000745 -0.000000312 0.000003950 18 8 -0.000001426 0.000001930 0.000002192 19 8 0.000000571 0.000001831 0.000003622 20 1 0.000002770 -0.000002232 -0.000006354 21 1 0.000008250 -0.000003817 0.000006420 22 1 -0.000001412 -0.000002083 -0.000001841 23 1 0.000001032 -0.000002898 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031689 RMS 0.000008202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013685 RMS 0.000001941 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01241 0.00042 0.00111 0.00160 0.00238 Eigenvalues --- 0.00435 0.00443 0.00654 0.00737 0.00854 Eigenvalues --- 0.00871 0.01042 0.01060 0.01235 0.01388 Eigenvalues --- 0.01500 0.01565 0.01681 0.02063 0.02213 Eigenvalues --- 0.02354 0.02399 0.02840 0.03270 0.03332 Eigenvalues --- 0.03598 0.03845 0.03877 0.04000 0.04281 Eigenvalues --- 0.04474 0.05274 0.05957 0.06629 0.07584 Eigenvalues --- 0.08550 0.10338 0.10554 0.10858 0.11593 Eigenvalues --- 0.15079 0.17430 0.17752 0.19624 0.20908 Eigenvalues --- 0.21770 0.24386 0.25996 0.26872 0.27227 Eigenvalues --- 0.27603 0.28552 0.29592 0.29661 0.32015 Eigenvalues --- 0.32898 0.32957 0.33297 0.35838 0.35898 Eigenvalues --- 0.42983 0.74334 0.75296 Eigenvectors required to have negative eigenvalues: R8 R13 R30 R29 R14 1 -0.36582 -0.36396 -0.25803 -0.25676 -0.18964 R9 R3 R15 D123 D127 1 -0.18808 -0.16038 -0.15958 -0.13134 0.13059 RFO step: Lambda0=5.410094251D-09 Lambda=-5.61140717D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018420 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62953 -0.00001 0.00000 -0.00016 -0.00016 2.62938 R2 2.65209 0.00000 0.00000 0.00003 0.00003 2.65213 R3 5.24795 0.00000 0.00000 0.00088 0.00088 5.24883 R4 5.33706 0.00000 0.00000 0.00030 0.00030 5.33736 R5 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R6 2.86211 0.00000 0.00000 -0.00006 -0.00006 2.86204 R7 2.05502 0.00000 0.00000 -0.00002 -0.00002 2.05500 R8 4.32660 0.00000 0.00000 0.00194 0.00194 4.32854 R9 4.81709 0.00000 0.00000 0.00125 0.00125 4.81834 R10 2.62933 0.00001 0.00000 0.00004 0.00004 2.62938 R11 2.86198 0.00000 0.00000 0.00007 0.00007 2.86205 R12 2.05499 0.00000 0.00000 0.00002 0.00002 2.05500 R13 4.32996 -0.00001 0.00000 -0.00142 -0.00142 4.32854 R14 4.81931 0.00000 0.00000 -0.00096 -0.00096 4.81835 R15 5.24946 0.00000 0.00000 -0.00064 -0.00064 5.24882 R16 5.33755 0.00000 0.00000 -0.00020 -0.00020 5.33735 R17 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R18 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R19 2.07477 0.00000 0.00000 0.00002 0.00002 2.07479 R20 2.94491 0.00000 0.00000 0.00001 0.00001 2.94492 R21 4.77982 0.00000 0.00000 0.00041 0.00041 4.78023 R22 5.27535 0.00000 0.00000 0.00020 0.00020 5.27555 R23 5.30825 0.00000 0.00000 0.00053 0.00053 5.30877 R24 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R25 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 R26 4.78039 0.00000 0.00000 -0.00016 -0.00016 4.78023 R27 5.27542 0.00000 0.00000 0.00009 0.00009 5.27551 R28 5.30900 0.00000 0.00000 -0.00020 -0.00020 5.30881 R29 5.05540 0.00000 0.00000 -0.00115 -0.00115 5.05425 R30 5.05253 0.00000 0.00000 0.00174 0.00174 5.05426 R31 2.64171 0.00000 0.00000 -0.00007 -0.00007 2.64165 R32 2.79552 0.00001 0.00000 0.00018 0.00018 2.79571 R33 2.04110 0.00001 0.00000 0.00003 0.00003 2.04113 R34 2.79588 -0.00001 0.00000 -0.00018 -0.00018 2.79570 R35 2.04117 -0.00001 0.00000 -0.00003 -0.00004 2.04113 R36 2.64608 0.00000 0.00000 -0.00013 -0.00013 2.64595 R37 2.27173 0.00000 0.00000 -0.00001 -0.00001 2.27172 R38 2.64582 0.00000 0.00000 0.00013 0.00013 2.64595 R39 2.27171 0.00000 0.00000 0.00001 0.00001 2.27172 A1 2.06949 0.00000 0.00000 0.00005 0.00005 2.06954 A2 2.09747 0.00000 0.00000 0.00002 0.00002 2.09749 A3 1.57015 0.00000 0.00000 -0.00036 -0.00036 1.56980 A4 1.79904 0.00000 0.00000 -0.00041 -0.00041 1.79864 A5 2.08828 0.00000 0.00000 -0.00003 -0.00003 2.08825 A6 1.96369 0.00000 0.00000 0.00011 0.00011 1.96380 A7 1.57703 0.00000 0.00000 0.00016 0.00016 1.57719 A8 2.08252 0.00000 0.00000 0.00017 0.00017 2.08270 A9 2.08811 0.00000 0.00000 0.00006 0.00006 2.08817 A10 2.02644 0.00000 0.00000 0.00008 0.00008 2.02652 A11 1.73109 0.00000 0.00000 -0.00036 -0.00036 1.73072 A12 2.15875 0.00000 0.00000 -0.00048 -0.00048 2.15828 A13 1.43466 0.00000 0.00000 0.00010 0.00010 1.43476 A14 2.08282 0.00000 0.00000 -0.00013 -0.00013 2.08269 A15 2.08822 0.00000 0.00000 -0.00006 -0.00006 2.08817 A16 2.02661 0.00000 0.00000 -0.00008 -0.00008 2.02652 A17 1.73047 0.00000 0.00000 0.00026 0.00026 1.73073 A18 2.15794 0.00000 0.00000 0.00034 0.00034 2.15828 A19 1.43478 0.00000 0.00000 -0.00002 -0.00002 1.43476 A20 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A21 1.56946 0.00000 0.00000 0.00034 0.00034 1.56980 A22 1.79824 0.00000 0.00000 0.00039 0.00039 1.79864 A23 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 A24 2.09751 0.00000 0.00000 -0.00002 -0.00002 2.09749 A25 1.96386 0.00000 0.00000 -0.00006 -0.00006 1.96380 A26 1.57728 0.00000 0.00000 -0.00010 -0.00010 1.57718 A27 1.93407 0.00000 0.00000 0.00002 0.00002 1.93408 A28 1.85774 0.00000 0.00000 -0.00001 -0.00001 1.85773 A29 1.96956 0.00000 0.00000 0.00001 0.00001 1.96956 A30 1.83989 0.00000 0.00000 -0.00002 -0.00002 1.83987 A31 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A32 1.90619 0.00000 0.00000 -0.00001 -0.00001 1.90618 A33 1.85908 0.00000 0.00000 0.00019 0.00019 1.85926 A34 1.92558 0.00000 0.00000 0.00014 0.00014 1.92573 A35 2.15715 0.00000 0.00000 0.00018 0.00018 2.15733 A36 0.83558 0.00000 0.00000 -0.00005 -0.00005 0.83553 A37 1.96955 0.00000 0.00000 0.00001 0.00001 1.96957 A38 1.93407 0.00000 0.00000 0.00002 0.00002 1.93408 A39 1.85775 0.00000 0.00000 -0.00002 -0.00002 1.85773 A40 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A41 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A42 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A43 1.85938 0.00000 0.00000 -0.00012 -0.00012 1.85926 A44 1.92581 0.00000 0.00000 -0.00007 -0.00007 1.92573 A45 2.15747 0.00000 0.00000 -0.00015 -0.00015 2.15732 A46 0.83552 0.00000 0.00000 0.00000 0.00000 0.83552 A47 1.86652 0.00000 0.00000 0.00034 0.00034 1.86687 A48 1.73291 0.00000 0.00000 0.00011 0.00011 1.73302 A49 0.80906 0.00000 0.00000 0.00014 0.00014 0.80920 A50 1.57156 0.00000 0.00000 0.00024 0.00024 1.57180 A51 2.24505 0.00000 0.00000 0.00016 0.00016 2.24521 A52 2.28036 0.00000 0.00000 0.00044 0.00044 2.28080 A53 1.57961 0.00000 0.00000 0.00007 0.00007 1.57969 A54 1.32806 0.00000 0.00000 0.00007 0.00007 1.32813 A55 1.87263 0.00000 0.00000 -0.00010 -0.00010 1.87252 A56 2.20594 0.00000 0.00000 -0.00011 -0.00011 2.20583 A57 2.08141 0.00000 0.00000 -0.00012 -0.00012 2.08129 A58 0.80943 0.00000 0.00000 -0.00023 -0.00023 0.80920 A59 1.57201 0.00000 0.00000 -0.00022 -0.00022 1.57179 A60 2.24538 0.00000 0.00000 -0.00016 -0.00016 2.24521 A61 1.86722 0.00000 0.00000 -0.00035 -0.00035 1.86687 A62 1.73308 0.00000 0.00000 -0.00006 -0.00006 1.73302 A63 2.28130 0.00000 0.00000 -0.00050 -0.00050 2.28080 A64 1.57972 0.00000 0.00000 -0.00002 -0.00002 1.57970 A65 1.32824 0.00000 0.00000 -0.00012 -0.00012 1.32812 A66 1.87241 0.00000 0.00000 0.00012 0.00012 1.87253 A67 2.20569 0.00000 0.00000 0.00014 0.00014 2.20583 A68 2.08119 0.00000 0.00000 0.00010 0.00010 2.08129 A69 1.61511 0.00000 0.00000 -0.00009 -0.00009 1.61502 A70 1.88592 0.00000 0.00000 0.00002 0.00002 1.88594 A71 2.27673 0.00000 0.00000 -0.00009 -0.00009 2.27664 A72 2.12033 0.00000 0.00000 0.00007 0.00007 2.12041 A73 1.61499 0.00000 0.00000 0.00003 0.00003 1.61502 A74 1.88596 0.00000 0.00000 -0.00002 -0.00002 1.88594 A75 2.27656 0.00000 0.00000 0.00009 0.00009 2.27664 A76 2.12047 0.00000 0.00000 -0.00007 -0.00007 2.12041 A77 0.87539 0.00000 0.00000 -0.00003 -0.00003 0.87536 A78 1.83407 0.00000 0.00000 -0.00010 -0.00010 1.83396 A79 1.83391 0.00000 0.00000 0.00005 0.00005 1.83396 A80 1.89920 0.00000 0.00000 -0.00001 -0.00001 1.89919 D1 -0.62160 0.00000 0.00000 0.00039 0.00039 -0.62121 D2 2.97047 0.00000 0.00000 -0.00039 -0.00039 2.97007 D3 2.77258 0.00000 0.00000 0.00023 0.00023 2.77281 D4 0.08146 0.00000 0.00000 -0.00056 -0.00056 0.08091 D5 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D6 -0.86395 0.00000 0.00000 -0.00009 -0.00009 -0.86404 D7 -1.17965 0.00000 0.00000 -0.00010 -0.00010 -1.17976 D8 -2.89029 0.00000 0.00000 -0.00024 -0.00024 -2.89053 D9 0.86402 0.00000 0.00000 0.00002 0.00002 0.86404 D10 -0.00018 0.00000 0.00000 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0.00000 0.00000 0.00026 0.00026 0.07445 D140 -3.08896 0.00000 0.00000 0.00024 0.00024 -3.08872 D141 -2.04721 0.00000 0.00000 -0.00027 -0.00027 -2.04748 D142 2.73500 0.00000 0.00000 -0.00036 -0.00036 2.73464 D143 -0.42814 0.00000 0.00000 -0.00038 -0.00038 -0.42853 D144 0.24805 0.00000 0.00000 0.00006 0.00006 0.24811 D145 1.74922 0.00000 0.00000 -0.00003 -0.00003 1.74919 D146 -1.37076 0.00000 0.00000 -0.00007 -0.00007 -1.37083 D147 0.36418 0.00000 0.00000 -0.00003 -0.00003 0.36415 D148 1.86535 0.00000 0.00000 -0.00011 -0.00011 1.86523 D149 -1.25463 0.00000 0.00000 -0.00016 -0.00016 -1.25479 D150 0.75070 0.00000 0.00000 -0.00018 -0.00018 0.75052 D151 2.25187 0.00000 0.00000 -0.00026 -0.00026 2.25161 D152 -0.86811 0.00000 0.00000 -0.00031 -0.00031 -0.86842 D153 -1.57587 0.00000 0.00000 0.00034 0.00034 -1.57553 D154 -0.07470 0.00000 0.00000 0.00026 0.00026 -0.07445 D155 3.08851 0.00000 0.00000 0.00021 0.00021 3.08872 D156 2.04782 0.00000 0.00000 -0.00035 -0.00035 2.04747 D157 -2.73420 0.00000 0.00000 -0.00043 -0.00043 -2.73463 D158 0.42901 0.00000 0.00000 -0.00048 -0.00048 0.42853 D159 1.06110 0.00000 0.00000 -0.00003 -0.00003 1.06107 D160 -0.12223 0.00000 0.00000 -0.00010 -0.00010 -0.12233 D161 -2.06126 0.00000 0.00000 -0.00001 -0.00001 -2.06127 D162 3.03859 0.00000 0.00000 -0.00008 -0.00008 3.03852 D163 -1.06107 0.00000 0.00000 -0.00001 -0.00001 -1.06108 D164 0.12242 0.00000 0.00000 -0.00009 -0.00009 0.12233 D165 2.06123 0.00000 0.00000 0.00003 0.00003 2.06126 D166 -3.03847 0.00000 0.00000 -0.00005 -0.00005 -3.03852 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-2.535191D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4034 -DE/DX = 0.0 ! ! R3 R(1,14) 2.7771 -DE/DX = 0.0 ! ! R4 R(1,21) 2.8243 -DE/DX = 0.0 ! ! R5 R(1,22) 1.0877 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5146 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R8 R(2,14) 2.2895 -DE/DX = 0.0 ! ! R9 R(2,21) 2.5491 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R11 R(3,8) 1.5145 -DE/DX = 0.0 ! ! R12 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R13 R(3,13) 2.2913 -DE/DX = 0.0 ! ! R14 R(3,20) 2.5503 -DE/DX = 0.0 ! ! R15 R(4,13) 2.7779 -DE/DX = 0.0 ! ! R16 R(4,20) 2.8245 -DE/DX = 0.0 ! ! R17 R(4,23) 1.0877 -DE/DX = 0.0 ! ! R18 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R19 R(5,7) 1.0979 -DE/DX = 0.0 ! ! R20 R(5,8) 1.5584 -DE/DX = 0.0 ! ! R21 R(6,16) 2.5294 -DE/DX = 0.0 ! ! R22 R(6,17) 2.7916 -DE/DX = 0.0 ! ! R23 R(6,19) 2.809 -DE/DX = 0.0 ! ! R24 R(8,9) 1.0935 -DE/DX = 0.0 ! ! R25 R(8,10) 1.0979 -DE/DX = 0.0 ! ! R26 R(9,15) 2.5297 -DE/DX = 0.0 ! ! R27 R(9,17) 2.7916 -DE/DX = 0.0 ! ! R28 R(9,18) 2.8094 -DE/DX = 0.0 ! ! R29 R(11,13) 2.6752 -DE/DX = 0.0 ! ! R30 R(12,14) 2.6737 -DE/DX = 0.0 ! ! R31 R(13,14) 1.3979 -DE/DX = 0.0 ! ! R32 R(13,15) 1.4793 -DE/DX = 0.0 ! ! R33 R(13,20) 1.0801 -DE/DX = 0.0 ! ! R34 R(14,16) 1.4795 -DE/DX = 0.0 ! ! R35 R(14,21) 1.0801 -DE/DX = 0.0 ! ! R36 R(15,17) 1.4002 -DE/DX = 0.0 ! ! R37 R(15,18) 1.2021 -DE/DX = 0.0 ! ! R38 R(16,17) 1.4001 -DE/DX = 0.0 ! ! R39 R(16,19) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5731 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.1762 -DE/DX = 0.0 ! ! A3 A(4,1,14) 89.963 -DE/DX = 0.0 ! ! A4 A(4,1,21) 103.0776 -DE/DX = 0.0 ! ! A5 A(4,1,22) 119.6495 -DE/DX = 0.0 ! ! A6 A(14,1,22) 112.5112 -DE/DX = 0.0 ! ! A7 A(21,1,22) 90.3573 -DE/DX = 0.0 ! ! A8 A(1,2,5) 119.3199 -DE/DX = 0.0 ! ! A9 A(1,2,12) 119.6397 -DE/DX = 0.0 ! ! A10 A(5,2,12) 116.1067 -DE/DX = 0.0 ! ! A11 A(5,2,14) 99.184 -DE/DX = 0.0 ! ! A12 A(5,2,21) 123.6875 -DE/DX = 0.0 ! ! A13 A(12,2,21) 82.1999 -DE/DX = 0.0 ! ! A14 A(4,3,8) 119.3369 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.6464 -DE/DX = 0.0 ! ! A16 A(8,3,11) 116.116 -DE/DX = 0.0 ! ! A17 A(8,3,13) 99.1485 -DE/DX = 0.0 ! ! A18 A(8,3,20) 123.6408 -DE/DX = 0.0 ! ! A19 A(11,3,20) 82.2067 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.5763 -DE/DX = 0.0 ! ! A21 A(1,4,13) 89.9236 -DE/DX = 0.0 ! ! A22 A(1,4,20) 103.0318 -DE/DX = 0.0 ! ! A23 A(1,4,23) 119.6465 -DE/DX = 0.0 ! ! A24 A(3,4,23) 120.1783 -DE/DX = 0.0 ! ! A25 A(13,4,23) 112.5209 -DE/DX = 0.0 ! ! A26 A(20,4,23) 90.3714 -DE/DX = 0.0 ! ! A27 A(2,5,6) 110.8138 -DE/DX = 0.0 ! ! A28 A(2,5,7) 106.4406 -DE/DX = 0.0 ! ! A29 A(2,5,8) 112.8472 -DE/DX = 0.0 ! ! A30 A(6,5,7) 105.4179 -DE/DX = 0.0 ! ! A31 A(6,5,8) 111.6837 -DE/DX = 0.0 ! ! A32 A(7,5,8) 109.2165 -DE/DX = 0.0 ! ! A33 A(5,6,16) 106.5172 -DE/DX = 0.0 ! ! A34 A(5,6,17) 110.3279 -DE/DX = 0.0 ! ! A35 A(5,6,19) 123.5957 -DE/DX = 0.0 ! ! A36 A(17,6,19) 47.875 -DE/DX = 0.0 ! ! A37 A(3,8,5) 112.8471 -DE/DX = 0.0 ! ! A38 A(3,8,9) 110.8139 -DE/DX = 0.0 ! ! A39 A(3,8,10) 106.4414 -DE/DX = 0.0 ! ! A40 A(5,8,9) 111.6848 -DE/DX = 0.0 ! ! A41 A(5,8,10) 109.2161 -DE/DX = 0.0 ! ! A42 A(9,8,10) 105.4163 -DE/DX = 0.0 ! ! A43 A(8,9,15) 106.5345 -DE/DX = 0.0 ! ! A44 A(8,9,17) 110.3405 -DE/DX = 0.0 ! ! A45 A(8,9,18) 123.6139 -DE/DX = 0.0 ! ! A46 A(17,9,18) 47.872 -DE/DX = 0.0 ! ! A47 A(3,13,14) 106.944 -DE/DX = 0.0 ! ! A48 A(3,13,15) 99.2885 -DE/DX = 0.0 ! ! A49 A(4,13,11) 46.3557 -DE/DX = 0.0 ! ! A50 A(4,13,14) 90.0437 -DE/DX = 0.0 ! ! A51 A(4,13,15) 128.6317 -DE/DX = 0.0 ! ! A52 A(11,13,14) 130.655 -DE/DX = 0.0 ! ! A53 A(11,13,15) 90.5051 -DE/DX = 0.0 ! ! A54 A(11,13,20) 76.0923 -DE/DX = 0.0 ! ! A55 A(14,13,15) 107.2937 -DE/DX = 0.0 ! ! A56 A(14,13,20) 126.3911 -DE/DX = 0.0 ! ! A57 A(15,13,20) 119.2558 -DE/DX = 0.0 ! ! A58 A(1,14,12) 46.3768 -DE/DX = 0.0 ! ! A59 A(1,14,13) 90.0696 -DE/DX = 0.0 ! ! A60 A(1,14,16) 128.6507 -DE/DX = 0.0 ! ! A61 A(2,14,13) 106.9838 -DE/DX = 0.0 ! ! A62 A(2,14,16) 99.2983 -DE/DX = 0.0 ! ! A63 A(12,14,13) 130.709 -DE/DX = 0.0 ! ! A64 A(12,14,16) 90.5111 -DE/DX = 0.0 ! ! A65 A(12,14,21) 76.1028 -DE/DX = 0.0 ! ! A66 A(13,14,16) 107.281 -DE/DX = 0.0 ! ! A67 A(13,14,21) 126.3765 -DE/DX = 0.0 ! ! A68 A(16,14,21) 119.2432 -DE/DX = 0.0 ! ! A69 A(9,15,13) 92.5389 -DE/DX = 0.0 ! ! A70 A(13,15,17) 108.0554 -DE/DX = 0.0 ! ! A71 A(13,15,18) 130.4472 -DE/DX = 0.0 ! ! A72 A(17,15,18) 121.4862 -DE/DX = 0.0 ! ! A73 A(6,16,14) 92.5321 -DE/DX = 0.0 ! ! A74 A(14,16,17) 108.0574 -DE/DX = 0.0 ! ! A75 A(14,16,19) 130.4371 -DE/DX = 0.0 ! ! A76 A(17,16,19) 121.4942 -DE/DX = 0.0 ! ! A77 A(6,17,9) 50.1564 -DE/DX = 0.0 ! ! A78 A(6,17,15) 105.0843 -DE/DX = 0.0 ! ! A79 A(9,17,16) 105.0751 -DE/DX = 0.0 ! ! A80 A(15,17,16) 108.8161 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -35.6152 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 170.1952 -DE/DX = 0.0 ! ! D3 D(22,1,2,5) 158.8572 -DE/DX = 0.0 ! ! D4 D(22,1,2,12) 4.6676 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0146 -DE/DX = 0.0 ! ! D6 D(2,1,4,13) -49.5007 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) -67.5892 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) -165.6016 -DE/DX = 0.0 ! ! D9 D(14,1,4,3) 49.5049 -DE/DX = 0.0 ! ! D10 D(14,1,4,13) -0.0104 -DE/DX = 0.0 ! ! D11 D(14,1,4,20) -18.0989 -DE/DX = 0.0 ! ! D12 D(14,1,4,23) -116.1113 -DE/DX = 0.0 ! ! D13 D(21,1,4,3) 67.5958 -DE/DX = 0.0 ! ! D14 D(21,1,4,13) 18.0806 -DE/DX = 0.0 ! ! D15 D(21,1,4,20) -0.0079 -DE/DX = 0.0 ! ! D16 D(21,1,4,23) -98.0203 -DE/DX = 0.0 ! ! D17 D(22,1,4,3) 165.6202 -DE/DX = 0.0 ! ! D18 D(22,1,4,13) 116.1049 -DE/DX = 0.0 ! ! D19 D(22,1,4,20) 98.0164 -DE/DX = 0.0 ! ! D20 D(22,1,4,23) 0.004 -DE/DX = 0.0 ! ! D21 D(4,1,14,12) -154.1151 -DE/DX = 0.0 ! ! D22 D(4,1,14,13) 0.0206 -DE/DX = 0.0 ! ! D23 D(4,1,14,16) -112.3963 -DE/DX = 0.0 ! ! D24 D(22,1,14,12) 83.5255 -DE/DX = 0.0 ! ! D25 D(22,1,14,13) -122.3388 -DE/DX = 0.0 ! ! D26 D(22,1,14,16) 125.2443 -DE/DX = 0.0 ! ! D27 D(1,2,5,6) 159.8103 -DE/DX = 0.0 ! ! D28 D(1,2,5,7) -86.0654 -DE/DX = 0.0 ! ! D29 D(1,2,5,8) 33.7174 -DE/DX = 0.0 ! ! D30 D(12,2,5,6) -45.1139 -DE/DX = 0.0 ! ! D31 D(12,2,5,7) 69.0104 -DE/DX = 0.0 ! ! D32 D(12,2,5,8) -171.2067 -DE/DX = 0.0 ! ! D33 D(14,2,5,6) 58.964 -DE/DX = 0.0 ! ! D34 D(14,2,5,7) 173.0883 -DE/DX = 0.0 ! ! D35 D(14,2,5,8) -67.1288 -DE/DX = 0.0 ! ! D36 D(21,2,5,6) 53.2246 -DE/DX = 0.0 ! ! D37 D(21,2,5,7) 167.3489 -DE/DX = 0.0 ! ! D38 D(21,2,5,8) -72.8682 -DE/DX = 0.0 ! ! D39 D(5,2,14,13) 62.5902 -DE/DX = 0.0 ! ! D40 D(5,2,14,16) -48.8017 -DE/DX = 0.0 ! ! D41 D(14,2,21,1) 109.6619 -DE/DX = 0.0 ! ! D42 D(8,3,4,1) 35.5804 -DE/DX = 0.0 ! ! D43 D(8,3,4,23) -158.8821 -DE/DX = 0.0 ! ! D44 D(11,3,4,1) -170.1457 -DE/DX = 0.0 ! ! D45 D(11,3,4,23) -4.6082 -DE/DX = 0.0 ! ! D46 D(4,3,8,5) -33.6641 -DE/DX = 0.0 ! ! D47 D(4,3,8,9) -159.7584 -DE/DX = 0.0 ! ! D48 D(4,3,8,10) 86.1187 -DE/DX = 0.0 ! ! D49 D(11,3,8,5) 171.1795 -DE/DX = 0.0 ! ! D50 D(11,3,8,9) 45.0851 -DE/DX = 0.0 ! ! D51 D(11,3,8,10) -69.0377 -DE/DX = 0.0 ! ! D52 D(13,3,8,5) 67.1252 -DE/DX = 0.0 ! ! D53 D(13,3,8,9) -58.9691 -DE/DX = 0.0 ! ! D54 D(13,3,8,10) -173.092 -DE/DX = 0.0 ! ! D55 D(20,3,8,5) 72.8525 -DE/DX = 0.0 ! ! D56 D(20,3,8,9) -53.2419 -DE/DX = 0.0 ! ! D57 D(20,3,8,10) -167.3647 -DE/DX = 0.0 ! ! D58 D(8,3,13,14) -62.5828 -DE/DX = 0.0 ! ! D59 D(8,3,13,15) 48.8073 -DE/DX = 0.0 ! ! D60 D(1,4,13,11) 154.1246 -DE/DX = 0.0 ! ! D61 D(1,4,13,14) 0.0206 -DE/DX = 0.0 ! ! D62 D(1,4,13,15) 112.4256 -DE/DX = 0.0 ! ! D63 D(23,4,13,11) -83.5361 -DE/DX = 0.0 ! ! D64 D(23,4,13,14) 122.3599 -DE/DX = 0.0 ! ! D65 D(23,4,13,15) -125.2352 -DE/DX = 0.0 ! ! D66 D(13,4,20,3) 60.4702 -DE/DX = 0.0 ! ! D67 D(2,5,6,16) -44.6405 -DE/DX = 0.0 ! ! D68 D(2,5,6,17) -76.0492 -DE/DX = 0.0 ! ! D69 D(2,5,6,19) -23.8301 -DE/DX = 0.0 ! ! D70 D(7,5,6,16) -159.4069 -DE/DX = 0.0 ! ! D71 D(7,5,6,17) 169.1844 -DE/DX = 0.0 ! ! D72 D(7,5,6,19) -138.5965 -DE/DX = 0.0 ! ! D73 D(8,5,6,16) 82.0981 -DE/DX = 0.0 ! ! D74 D(8,5,6,17) 50.6895 -DE/DX = 0.0 ! ! D75 D(8,5,6,19) 102.9085 -DE/DX = 0.0 ! ! D76 D(2,5,8,3) -0.0315 -DE/DX = 0.0 ! ! D77 D(2,5,8,9) 125.5943 -DE/DX = 0.0 ! ! D78 D(2,5,8,10) -118.2026 -DE/DX = 0.0 ! ! D79 D(6,5,8,3) -125.6563 -DE/DX = 0.0 ! ! D80 D(6,5,8,9) -0.0306 -DE/DX = 0.0 ! ! D81 D(6,5,8,10) 116.1725 -DE/DX = 0.0 ! ! D82 D(7,5,8,3) 118.1391 -DE/DX = 0.0 ! ! D83 D(7,5,8,9) -116.2352 -DE/DX = 0.0 ! ! D84 D(7,5,8,10) -0.0321 -DE/DX = 0.0 ! ! D85 D(5,6,16,14) 5.7372 -DE/DX = 0.0 ! ! D86 D(5,6,17,9) -52.5269 -DE/DX = 0.0 ! ! D87 D(5,6,17,15) -16.0138 -DE/DX = 0.0 ! ! D88 D(19,6,17,9) -169.9502 -DE/DX = 0.0 ! ! D89 D(19,6,17,15) -133.4371 -DE/DX = 0.0 ! ! D90 D(3,8,9,15) 44.6774 -DE/DX = 0.0 ! ! D91 D(3,8,9,17) 76.0918 -DE/DX = 0.0 ! ! D92 D(3,8,9,18) 23.8703 -DE/DX = 0.0 ! ! D93 D(5,8,9,15) -82.062 -DE/DX = 0.0 ! ! D94 D(5,8,9,17) -50.6476 -DE/DX = 0.0 ! ! D95 D(5,8,9,18) -102.8691 -DE/DX = 0.0 ! ! D96 D(10,8,9,15) 159.4438 -DE/DX = 0.0 ! ! D97 D(10,8,9,17) -169.1417 -DE/DX = 0.0 ! ! D98 D(10,8,9,18) 138.6367 -DE/DX = 0.0 ! ! D99 D(8,9,15,13) -5.7388 -DE/DX = 0.0 ! ! D100 D(8,9,17,6) 52.5128 -DE/DX = 0.0 ! ! D101 D(8,9,17,16) 16.0051 -DE/DX = 0.0 ! ! D102 D(18,9,17,6) 169.9503 -DE/DX = 0.0 ! ! D103 D(18,9,17,16) 133.4426 -DE/DX = 0.0 ! ! D104 D(3,13,14,1) -25.1046 -DE/DX = 0.0 ! ! D105 D(3,13,14,2) -0.0049 -DE/DX = 0.0 ! ! D106 D(3,13,14,12) -0.4849 -DE/DX = 0.0 ! ! D107 D(3,13,14,16) 105.7752 -DE/DX = 0.0 ! ! D108 D(3,13,14,21) -104.3875 -DE/DX = 0.0 ! ! D109 D(4,13,14,1) -0.0104 -DE/DX = 0.0 ! ! D110 D(4,13,14,2) 25.0893 -DE/DX = 0.0 ! ! D111 D(4,13,14,12) 24.6093 -DE/DX = 0.0 ! ! D112 D(4,13,14,16) 130.8694 -DE/DX = 0.0 ! ! D113 D(4,13,14,21) -79.2933 -DE/DX = 0.0 ! ! D114 D(11,13,14,1) -24.6296 -DE/DX = 0.0 ! ! D115 D(11,13,14,2) 0.4701 -DE/DX = 0.0 ! ! D116 D(11,13,14,12) -0.0099 -DE/DX = 0.0 ! ! D117 D(11,13,14,16) 106.2502 -DE/DX = 0.0 ! ! D118 D(11,13,14,21) -103.9125 -DE/DX = 0.0 ! ! D119 D(15,13,14,1) -130.8625 -DE/DX = 0.0 ! ! D120 D(15,13,14,2) -105.7628 -DE/DX = 0.0 ! ! D121 D(15,13,14,12) -106.2428 -DE/DX = 0.0 ! ! D122 D(15,13,14,16) 0.0173 -DE/DX = 0.0 ! ! D123 D(15,13,14,21) 149.8546 -DE/DX = 0.0 ! ! D124 D(20,13,14,1) 79.2187 -DE/DX = 0.0 ! ! D125 D(20,13,14,2) 104.3184 -DE/DX = 0.0 ! ! D126 D(20,13,14,12) 103.8384 -DE/DX = 0.0 ! ! D127 D(20,13,14,16) -149.9014 -DE/DX = 0.0 ! ! D128 D(20,13,14,21) -0.0642 -DE/DX = 0.0 ! ! D129 D(3,13,15,9) -20.8632 -DE/DX = 0.0 ! ! D130 D(3,13,15,17) -106.8625 -DE/DX = 0.0 ! ! D131 D(3,13,15,18) 71.9027 -DE/DX = 0.0 ! ! D132 D(4,13,15,9) -14.2185 -DE/DX = 0.0 ! ! D133 D(4,13,15,17) -100.2178 -DE/DX = 0.0 ! ! D134 D(4,13,15,18) 78.5473 -DE/DX = 0.0 ! ! D135 D(11,13,15,9) -42.9951 -DE/DX = 0.0 ! ! D136 D(11,13,15,17) -128.9944 -DE/DX = 0.0 ! ! D137 D(11,13,15,18) 49.7707 -DE/DX = 0.0 ! ! D138 D(14,13,15,9) 90.25 -DE/DX = 0.0 ! ! D139 D(14,13,15,17) 4.2506 -DE/DX = 0.0 ! ! D140 D(14,13,15,18) -176.9842 -DE/DX = 0.0 ! ! D141 D(20,13,15,9) -117.2967 -DE/DX = 0.0 ! ! D142 D(20,13,15,17) 156.7039 -DE/DX = 0.0 ! ! D143 D(20,13,15,18) -24.5309 -DE/DX = 0.0 ! ! D144 D(1,14,16,6) 14.2121 -DE/DX = 0.0 ! ! D145 D(1,14,16,17) 100.2228 -DE/DX = 0.0 ! ! D146 D(1,14,16,19) -78.5387 -DE/DX = 0.0 ! ! D147 D(2,14,16,6) 20.8658 -DE/DX = 0.0 ! ! D148 D(2,14,16,17) 106.8765 -DE/DX = 0.0 ! ! D149 D(2,14,16,19) -71.885 -DE/DX = 0.0 ! ! D150 D(12,14,16,6) 43.0119 -DE/DX = 0.0 ! ! D151 D(12,14,16,17) 129.0227 -DE/DX = 0.0 ! ! D152 D(12,14,16,19) -49.7389 -DE/DX = 0.0 ! ! D153 D(13,14,16,6) -90.2908 -DE/DX = 0.0 ! ! D154 D(13,14,16,17) -4.2801 -DE/DX = 0.0 ! ! D155 D(13,14,16,19) 176.9584 -DE/DX = 0.0 ! ! D156 D(21,14,16,6) 117.3312 -DE/DX = 0.0 ! ! D157 D(21,14,16,17) -156.6581 -DE/DX = 0.0 ! ! D158 D(21,14,16,19) 24.5804 -DE/DX = 0.0 ! ! D159 D(13,15,17,6) 60.7965 -DE/DX = 0.0 ! ! D160 D(13,15,17,16) -7.0033 -DE/DX = 0.0 ! ! D161 D(18,15,17,6) -118.1015 -DE/DX = 0.0 ! ! D162 D(18,15,17,16) 174.0987 -DE/DX = 0.0 ! ! D163 D(14,16,17,9) -60.7948 -DE/DX = 0.0 ! ! D164 D(14,16,17,15) 7.014 -DE/DX = 0.0 ! ! D165 D(19,16,17,9) 118.0998 -DE/DX = 0.0 ! ! D166 D(19,16,17,15) -174.0914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338913 0.702158 -0.690902 2 6 0 -1.412693 1.367251 0.106600 3 6 0 -1.414114 -1.367234 0.106588 4 6 0 -2.339488 -0.701269 -0.690986 5 6 0 -1.032193 0.778949 1.449365 6 1 0 -0.076014 1.182705 1.793586 7 1 0 -1.777913 1.140435 2.169548 8 6 0 -1.032592 -0.779432 1.449206 9 1 0 -0.076436 -1.183772 1.792834 10 1 0 -1.778106 -1.140682 2.169745 11 1 0 -1.288531 -2.442296 0.001603 12 1 0 -1.286874 2.442363 0.002223 13 6 0 0.405967 -0.698666 -1.114255 14 6 0 0.405828 0.699268 -1.113553 15 6 0 1.481911 -1.138777 -0.199346 16 6 0 1.482173 1.138418 -0.198349 17 8 0 2.034125 -0.000420 0.400560 18 8 0 1.873543 -2.242983 0.069930 19 8 0 1.873978 2.242381 0.071633 20 1 0 0.115292 -1.339103 -1.933997 21 1 0 0.115881 1.340270 -1.933156 22 1 0 -2.879117 1.240503 -1.466436 23 1 0 -2.880095 -1.239030 -1.466646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391489 0.000000 3 C 2.402837 2.734486 0.000000 4 C 1.403427 2.402887 1.391384 0.000000 5 C 2.508816 1.514562 2.560277 2.912245 0.000000 6 H 3.394749 2.160252 3.337464 3.853021 1.093520 7 H 2.947709 2.107270 3.267500 3.448173 1.097922 8 C 2.912327 2.560336 1.514495 2.508886 1.558382 9 H 3.852853 3.337167 2.160200 3.394638 2.209913 10 H 3.448748 3.267999 2.107233 2.948221 2.181814 11 H 3.386807 3.813016 1.087452 2.148340 3.540925 12 H 2.148377 1.087470 3.813150 3.386880 2.219466 13 C 3.110612 3.010984 2.291318 2.777893 3.289955 14 C 2.777094 2.289540 3.011871 3.110760 2.939865 15 C 4.269586 3.840900 2.921087 3.877655 3.566040 16 C 3.877322 2.919864 3.841842 4.269921 3.027576 17 O 4.561619 3.719878 3.720880 4.561924 3.333124 18 O 5.195913 4.882057 3.402494 4.550330 4.413413 19 O 4.549968 3.401365 4.882837 5.196149 3.533499 20 H 3.425661 3.717946 2.550267 2.824509 4.153313 21 H 2.824251 2.549092 3.719142 3.426325 3.615882 22 H 1.087699 2.154277 3.379487 2.159399 3.482249 23 H 2.159368 3.379508 2.154206 1.087701 3.998763 6 7 8 9 10 6 H 0.000000 7 H 1.743443 0.000000 8 C 2.209892 2.181808 0.000000 9 H 2.366477 2.904974 1.093528 0.000000 10 H 2.904606 2.281116 1.097938 1.743444 0.000000 11 H 4.221615 4.216094 2.219499 2.502312 2.575795 12 H 2.502379 2.575546 3.540958 4.221410 4.216357 13 C 3.496770 4.351435 2.940631 2.986504 3.968653 14 C 2.986191 3.967633 3.289885 3.496499 4.351440 15 C 3.433393 4.629570 3.028131 2.529674 4.029926 16 C 2.529370 4.029280 3.566038 3.433167 4.629425 17 O 2.791593 4.354595 3.333357 2.791633 4.354689 18 O 4.301988 5.402688 3.534120 2.809403 4.354174 19 O 2.809004 4.353372 4.413300 4.301764 5.402306 20 H 4.504551 5.154747 3.616204 3.734990 4.523828 21 H 3.735003 4.523115 4.153613 4.504527 5.155201 22 H 4.299823 3.800401 3.998846 4.935075 4.483757 23 H 4.935260 4.483143 3.482340 4.299740 3.800972 11 12 13 14 15 11 H 0.000000 12 H 4.884660 0.000000 13 C 2.675203 3.738756 0.000000 14 C 3.739499 2.673682 1.397935 0.000000 15 C 3.068369 4.531155 1.479328 2.317787 0.000000 16 C 4.531919 3.067266 2.317753 1.479516 2.277195 17 O 4.142700 4.141847 2.330903 2.330977 1.400245 18 O 3.169086 5.652016 2.437414 3.494519 1.202146 19 O 5.652661 3.167933 3.494445 2.437484 3.414583 20 H 2.633306 4.473757 1.080106 2.216415 2.217383 21 H 4.474759 2.632113 2.216305 1.080139 3.319308 22 H 4.271781 2.477229 3.830951 3.347884 5.126895 23 H 2.477233 4.271836 3.348788 3.831315 4.543479 16 17 18 19 20 16 C 0.000000 17 O 1.400105 0.000000 18 O 3.414530 2.272486 0.000000 19 O 1.202139 2.272443 4.485365 0.000000 20 H 3.319479 3.305170 2.814990 4.465709 0.000000 21 H 2.217443 3.305047 4.465583 2.814941 2.679373 22 H 4.543052 5.400511 6.089571 5.095227 3.979882 23 H 5.127399 5.400942 5.095691 6.089971 3.033278 21 22 23 21 H 0.000000 22 H 3.032786 0.000000 23 H 3.980740 2.479533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 2.332681 -0.702004 -0.701425 2 6 0 1.409652 -1.367322 0.099581 3 6 0 1.411096 1.367163 0.100359 4 6 0 2.333267 0.701423 -0.701103 5 6 0 1.034530 -0.779408 1.444029 6 1 0 0.079732 -1.183257 1.791953 7 1 0 1.783121 -1.141109 2.161118 8 6 0 1.034942 0.778973 1.444321 9 1 0 0.080172 1.183220 1.791888 10 1 0 1.783334 1.140007 2.161977 11 1 0 1.285103 2.442257 -0.003810 12 1 0 1.283407 -2.442402 -0.004605 13 6 0 -0.413859 0.698964 -1.113389 14 6 0 -0.413729 -0.698971 -1.113095 15 6 0 -1.486131 1.138817 -0.194057 16 6 0 -1.486409 -1.138378 -0.193721 17 8 0 -2.035951 0.000289 0.407722 18 8 0 -1.876673 2.242947 0.077105 19 8 0 -1.877141 -2.242417 0.077504 20 1 0 -0.126459 1.339637 -1.934101 21 1 0 -0.127067 -1.339735 -1.934037 22 1 0 2.869774 -1.240127 -1.479271 23 1 0 2.870773 1.239406 -1.478763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958847 0.8576953 0.6606474 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (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 -- -19.20307 -19.15156 -19.15154 -10.32739 -10.32735 Alpha occ. eigenvalues -- -10.23046 -10.23044 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81604 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48946 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26311 -0.24217 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03437 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17418 0.18641 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22504 0.24409 Alpha virt. eigenvalues -- 0.27110 0.27931 0.32355 0.32748 0.39009 Alpha virt. eigenvalues -- 0.40196 0.42383 0.44884 0.45762 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54193 Alpha virt. eigenvalues -- 0.56002 0.57677 0.58960 0.60040 0.60798 Alpha virt. eigenvalues -- 0.61605 0.63704 0.64180 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69908 0.69965 0.73254 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80881 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85383 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98517 0.99971 1.00647 Alpha virt. eigenvalues -- 1.03244 1.07039 1.07687 1.10062 1.10350 Alpha virt. eigenvalues -- 1.13321 1.16471 1.17528 1.21533 1.22878 Alpha virt. eigenvalues -- 1.24038 1.27621 1.33208 1.35505 1.38810 Alpha virt. eigenvalues -- 1.38852 1.39708 1.43766 1.47164 1.47352 Alpha virt. eigenvalues -- 1.48140 1.50627 1.51623 1.60111 1.62372 Alpha virt. eigenvalues -- 1.68559 1.70754 1.71616 1.73489 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78513 1.80425 1.80958 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85162 1.85176 1.87090 1.89813 Alpha virt. eigenvalues -- 1.94860 1.95139 1.95990 1.98228 1.98763 Alpha virt. eigenvalues -- 2.04131 2.04612 2.06701 2.09128 2.09858 Alpha virt. eigenvalues -- 2.14601 2.15957 2.22484 2.22933 2.25723 Alpha virt. eigenvalues -- 2.25857 2.28491 2.29266 2.30831 2.36274 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42317 2.44869 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55807 2.58302 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65991 2.67469 2.69512 2.70051 Alpha virt. eigenvalues -- 2.72315 2.81563 2.82335 2.90360 2.91248 Alpha virt. eigenvalues -- 2.99703 3.02484 3.09366 3.14510 3.23548 Alpha virt. eigenvalues -- 4.04692 4.11119 4.12095 4.20150 4.28983 Alpha virt. eigenvalues -- 4.29800 4.37616 4.39943 4.48853 4.55245 Alpha virt. eigenvalues -- 4.58705 4.73815 4.97429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899226 0.538707 -0.039106 0.514863 -0.031820 0.003528 2 C 0.538707 4.979974 -0.022525 -0.039104 0.381298 -0.031120 3 C -0.039106 -0.022525 4.979626 0.538882 -0.033539 0.001460 4 C 0.514863 -0.039104 0.538882 4.898946 -0.029360 0.000808 5 C -0.031820 0.381298 -0.033539 -0.029360 5.081287 0.360091 6 H 0.003528 -0.031120 0.001460 0.000808 0.360091 0.544437 7 H -0.006108 -0.038401 0.001982 0.001711 0.376815 -0.035933 8 C -0.029371 -0.033535 0.381321 -0.031817 0.321504 -0.026268 9 H 0.000809 0.001457 -0.031105 0.003524 -0.026267 -0.008526 10 H 0.001708 0.001988 -0.038411 -0.006102 -0.032831 0.003825 11 H 0.006559 0.000205 0.364987 -0.039222 0.004806 -0.000129 12 H -0.039213 0.364978 0.000205 0.006561 -0.045508 -0.000897 13 C -0.028585 -0.016571 0.099009 -0.010229 -0.009496 0.000914 14 C -0.010325 0.099184 -0.016524 -0.028555 -0.004680 -0.008220 15 C 0.000411 -0.000147 -0.001977 0.000625 0.000602 -0.000192 16 C 0.000633 -0.002005 -0.000145 0.000412 -0.004084 0.007973 17 O -0.000002 -0.001349 -0.001344 -0.000002 0.001226 -0.000009 18 O 0.000003 0.000014 -0.000627 0.000156 0.000024 -0.000014 19 O 0.000157 -0.000621 0.000013 0.000003 -0.003716 0.004251 20 H -0.000017 0.000914 -0.010175 -0.004723 0.000096 -0.000021 21 H -0.004752 -0.010243 0.000916 -0.000017 0.000911 0.000149 22 H 0.370492 -0.048888 0.005577 -0.047976 0.005149 -0.000168 23 H -0.047989 0.005576 -0.048885 0.370493 -0.000144 0.000013 7 8 9 10 11 12 1 C -0.006108 -0.029371 0.000809 0.001708 0.006559 -0.039213 2 C -0.038401 -0.033535 0.001457 0.001988 0.000205 0.364978 3 C 0.001982 0.381321 -0.031105 -0.038411 0.364987 0.000205 4 C 0.001711 -0.031817 0.003524 -0.006102 -0.039222 0.006561 5 C 0.376815 0.321504 -0.026267 -0.032831 0.004806 -0.045508 6 H -0.035933 -0.026268 -0.008526 0.003825 -0.000129 -0.000897 7 H 0.572285 -0.032827 0.003828 -0.012211 -0.000103 -0.000813 8 C -0.032827 5.081281 0.360074 0.376813 -0.045514 0.004806 9 H 0.003828 0.360074 0.544451 -0.035940 -0.000900 -0.000129 10 H -0.012211 0.376813 -0.035940 0.572292 -0.000807 -0.000103 11 H -0.000103 -0.045514 -0.000900 -0.000807 0.562625 -0.000003 12 H -0.000813 0.004806 -0.000129 -0.000103 -0.000003 0.562655 13 C 0.000118 -0.004626 -0.008223 0.001863 -0.011788 0.001327 14 C 0.001867 -0.009477 0.000913 0.000118 0.001319 -0.011833 15 C -0.000058 -0.004078 0.007957 0.000185 -0.000328 -0.000007 16 C 0.000185 0.000598 -0.000193 -0.000058 -0.000007 -0.000331 17 O 0.000040 0.001216 -0.000001 0.000040 0.000042 0.000042 18 O -0.000001 -0.003708 0.004252 -0.000022 0.002157 0.000000 19 O -0.000021 0.000025 -0.000013 -0.000001 0.000000 0.002165 20 H 0.000005 0.000906 0.000148 -0.000035 -0.000682 -0.000033 21 H -0.000035 0.000096 -0.000021 0.000005 -0.000033 -0.000687 22 H -0.000045 -0.000144 0.000013 -0.000004 -0.000125 -0.006820 23 H -0.000004 0.005150 -0.000168 -0.000045 -0.006820 -0.000125 13 14 15 16 17 18 1 C -0.028585 -0.010325 0.000411 0.000633 -0.000002 0.000003 2 C -0.016571 0.099184 -0.000147 -0.002005 -0.001349 0.000014 3 C 0.099009 -0.016524 -0.001977 -0.000145 -0.001344 -0.000627 4 C -0.010229 -0.028555 0.000625 0.000412 -0.000002 0.000156 5 C -0.009496 -0.004680 0.000602 -0.004084 0.001226 0.000024 6 H 0.000914 -0.008220 -0.000192 0.007973 -0.000009 -0.000014 7 H 0.000118 0.001867 -0.000058 0.000185 0.000040 -0.000001 8 C -0.004626 -0.009477 -0.004078 0.000598 0.001216 -0.003708 9 H -0.008223 0.000913 0.007957 -0.000193 -0.000001 0.004252 10 H 0.001863 0.000118 0.000185 -0.000058 0.000040 -0.000022 11 H -0.011788 0.001319 -0.000328 -0.000007 0.000042 0.002157 12 H 0.001327 -0.011833 -0.000007 -0.000331 0.000042 0.000000 13 C 5.385353 0.356825 0.327447 -0.029125 -0.098226 -0.074050 14 C 0.356825 5.385645 -0.029123 0.327205 -0.098227 0.003831 15 C 0.327447 -0.029123 4.324057 -0.024532 0.209056 0.590948 16 C -0.029125 0.327205 -0.024532 4.324188 0.209148 -0.000008 17 O -0.098226 -0.098227 0.209056 0.209148 8.376164 -0.063855 18 O -0.074050 0.003831 0.590948 -0.000008 -0.063855 7.998523 19 O 0.003832 -0.074056 -0.000007 0.590904 -0.063851 -0.000030 20 H 0.365864 -0.031303 -0.029699 0.004091 0.002657 0.000188 21 H -0.031301 0.365877 0.004089 -0.029698 0.002656 -0.000034 22 H -0.000162 0.000790 0.000006 -0.000021 0.000000 0.000000 23 H 0.000790 -0.000162 -0.000021 0.000006 0.000000 -0.000001 19 20 21 22 23 1 C 0.000157 -0.000017 -0.004752 0.370492 -0.047989 2 C -0.000621 0.000914 -0.010243 -0.048888 0.005576 3 C 0.000013 -0.010175 0.000916 0.005577 -0.048885 4 C 0.000003 -0.004723 -0.000017 -0.047976 0.370493 5 C -0.003716 0.000096 0.000911 0.005149 -0.000144 6 H 0.004251 -0.000021 0.000149 -0.000168 0.000013 7 H -0.000021 0.000005 -0.000035 -0.000045 -0.000004 8 C 0.000025 0.000906 0.000096 -0.000144 0.005150 9 H -0.000013 0.000148 -0.000021 0.000013 -0.000168 10 H -0.000001 -0.000035 0.000005 -0.000004 -0.000045 11 H 0.000000 -0.000682 -0.000033 -0.000125 -0.006820 12 H 0.002165 -0.000033 -0.000687 -0.006820 -0.000125 13 C 0.003832 0.365864 -0.031301 -0.000162 0.000790 14 C -0.074056 -0.031303 0.365877 0.000790 -0.000162 15 C -0.000007 -0.029699 0.004089 0.000006 -0.000021 16 C 0.590904 0.004091 -0.029698 -0.000021 0.000006 17 O -0.063851 0.002657 0.002656 0.000000 0.000000 18 O -0.000030 0.000188 -0.000034 0.000000 -0.000001 19 O 7.998529 -0.000034 0.000191 -0.000001 0.000000 20 H -0.000034 0.528269 -0.002776 -0.000003 0.000775 21 H 0.000191 -0.002776 0.528296 0.000777 -0.000002 22 H -0.000001 -0.000003 0.000777 0.585929 -0.006812 23 H 0.000000 0.000775 -0.000002 -0.006812 0.585943 Mulliken atomic charges: 1 1 C -0.099808 2 C -0.129786 3 C -0.129617 4 C -0.099877 5 C -0.312365 6 H 0.184048 7 H 0.167723 8 C -0.312425 9 H 0.184060 10 H 0.167734 11 H 0.163758 12 H 0.163761 13 C -0.220960 14 C -0.221093 15 C 0.624786 16 C 0.624863 17 O -0.475420 18 O -0.457748 19 O -0.457718 20 H 0.175586 21 H 0.175637 22 H 0.142433 23 H 0.142430 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042625 2 C 0.033975 3 C 0.034141 4 C 0.042552 5 C 0.039406 8 C 0.039368 13 C -0.045374 14 C -0.045456 15 C 0.624786 16 C 0.624863 17 O -0.475420 18 O -0.457748 19 O -0.457718 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1897.8836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3050 Y= -0.0013 Z= -1.6314 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4261 YY= -81.7951 ZZ= -68.4205 XY= 0.0031 XZ= 1.7989 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2122 YY= -4.5812 ZZ= 8.7934 XY= 0.0031 XZ= 1.7989 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6045 YYY= -0.0088 ZZZ= 0.8658 XYY= 26.9240 XXY= 0.0075 XXZ= -10.7841 XZZ= -0.2125 YZZ= -0.0012 YYZ= -4.0871 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8173 YYYY= -844.9397 ZZZZ= -410.8803 XXXY= 0.0055 XXXZ= -8.2175 YYYX= 0.0275 YYYZ= 0.0106 ZZZX= -4.2191 ZZZY= 0.0025 XXYY= -374.7031 XXZZ= -253.5920 YYZZ= -189.1885 XXYZ= 0.0032 YYXZ= -0.9353 ZZXY= -0.0010 N-N= 8.141767663817D+02 E-N=-3.055706536405D+03 KE= 6.071045644122D+02 1\1\GINC-CX1-7-36-2\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\30-Oct-20 12\0\\# opt=(calcfc,ts,noeigen) b3lyp/6-31g(d)\\MS_EXO_TS_UNFROZEN_DFT _OPT\\0,1\C,-2.3389133073,0.7021577871,-0.690902199\C,-1.412693228,1.3 672512633,0.1065997784\C,-1.4141139303,-1.3672340885,0.1065881312\C,-2 .3394877665,-0.7012693355,-0.6909855054\C,-1.0321931619,0.7789492638,1 .4493654628\H,-0.0760139571,1.182705247,1.7935857185\H,-1.777912856,1. 14043484,2.1695483705\C,-1.0325919394,-0.7794322241,1.4492063178\H,-0. 0764363702,-1.1837715486,1.7928336171\H,-1.7781057728,-1.140681558,2.1 697445925\H,-1.2885308436,-2.4422964084,0.001603115\H,-1.2868744268,2. 4423628779,0.0022227468\C,0.4059672082,-0.6986660966,-1.1142548713\C,0 .4058282699,0.6992683356,-1.1135530411\C,1.481910863,-1.1387771377,-0. 1993463846\C,1.4821725426,1.1384177625,-0.1983490603\O,2.0341247912,-0 .0004200219,0.4005600448\O,1.8735428433,-2.2429830169,0.0699300029\O,1 .8739784764,2.2423811921,0.0716328164\H,0.1152918775,-1.3391028973,-1. 9339965851\H,0.1158805784,1.3402695627,-1.933155632\H,-2.8791174742,1. 2405026217,-1.466436341\H,-2.8800954161,-1.2390304203,-1.4666460952\\V ersion=EM64L-G09RevC.01\State=1-A\HF=-612.6793109\RMSD=6.080e-09\RMSF= 8.202e-06\Dipole=-2.0896924,0.0006645,-0.6335086\Quadrupole=-3.1422065 ,-3.4060013,6.5482077,0.0026573,-1.298724,-0.004892\PG=C01 [X(C10H10O3 )]\\@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 58 minutes 44.5 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 17:12:01 2012.