Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /tmp/pbs.2753772.cx1b/Gau-9957.inp -scrdir=/tmp/pbs.2753772.cx1b/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9958. 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 25-Sep-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2000MB %chk=/work/tam10/CompLab/MA_FV/Endo_TS.chk %oldchk=/work/tam10/CompLab/MA_FV/Endo_TS_6311.chk Copying data from "/work/tam10/CompLab/MA_FV/Endo_TS_6311.chk" to current chk file "/work/tam10/CompLab/MA_FV/Endo_TS.ch k". -------------------------------------------------------------- # opt=(calcfc,ts) wb97xd/6-311g(2d,p) geom=allcheck guess=read -------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,12=2,40=1/2; 3/5=4,6=6,7=102,11=2,14=-4,16=1,25=1,30=1,71=2,74=-58,116=-2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 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=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=102,11=2,14=-2,16=1,25=1,30=1,71=1,74=-58/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; Structure from the checkpoint file: /work/tam10/CompLab/MA_FV/Endo_TS.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4180960049,-1.1511439221,0.2450878284 C,0,-2.5485888631,-0.6947706552,-0.4656579647 C,0,-2.5504522506,0.693567806,-0.4640489944 C,0,-1.421202632,1.1513241544,0.2477762257 H,0,-3.2235431704,-1.3235571952,-1.0282945448 H,0,-1.248885882,2.1826865897,0.5213504836 H,0,-1.2430318265,-2.1826709198,0.5162937294 H,0,-3.227088809,1.3218465361,-1.0252306067 C,0,0.1628289266,0.7083042941,-1.1411352146 H,0,0.8865389941,1.3370212378,-0.6468450141 C,0,0.1647205029,-0.7008014822,-1.1426629 H,0,0.8901248494,-1.3286249705,-0.6497320953 C,0,-0.4077759854,1.1463647944,-2.4316769303 C,0,-0.4046470079,-1.1375864276,-2.4341905832 O,0,-0.523768185,-2.227319488,-2.903511551 O,0,-0.5299223256,2.2367937351,-2.8985978364 O,0,-0.8535411064,0.0045178205,-3.1078679837 C,0,-0.9566630422,-0.0002175104,1.0498851599 C,0,-0.3409286308,-0.0007524799,2.2286585202 H,0,-0.0895411868,-0.9257194565,2.7330218208 H,0,-0.0920316944,0.9237194795,2.7351599811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0809 calculate D2E/DX2 analytically ! ! R3 R(1,11) 2.1527 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.482 calculate D2E/DX2 analytically ! ! R5 R(1,18) 1.4783 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0805 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.7965 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.9441 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4112 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.0805 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.7965 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.9441 calculate D2E/DX2 analytically ! ! R14 R(4,6) 1.0809 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.1528 calculate D2E/DX2 analytically ! ! R16 R(4,10) 2.482 calculate D2E/DX2 analytically ! ! R17 R(4,13) 2.8647 calculate D2E/DX2 analytically ! ! R18 R(4,18) 1.4783 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.6326 calculate D2E/DX2 analytically ! ! R20 R(7,11) 2.6325 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.0786 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4091 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.4775 calculate D2E/DX2 analytically ! ! R24 R(9,18) 2.5604 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.0786 calculate D2E/DX2 analytically ! ! R26 R(11,14) 1.4775 calculate D2E/DX2 analytically ! ! R27 R(11,18) 2.5604 calculate D2E/DX2 analytically ! ! R28 R(13,16) 1.1925 calculate D2E/DX2 analytically ! ! R29 R(13,17) 1.3999 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.1925 calculate D2E/DX2 analytically ! ! R31 R(14,17) 1.3999 calculate D2E/DX2 analytically ! ! R32 R(18,19) 1.3299 calculate D2E/DX2 analytically ! ! R33 R(19,20) 1.0831 calculate D2E/DX2 analytically ! ! R34 R(19,21) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 124.3859 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 125.9135 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 105.8113 calculate D2E/DX2 analytically ! ! A4 A(7,1,12) 82.6221 calculate D2E/DX2 analytically ! ! A5 A(7,1,18) 123.7709 calculate D2E/DX2 analytically ! ! A6 A(12,1,18) 87.8027 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8982 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 125.063 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 72.8274 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 125.5702 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 90.2143 calculate D2E/DX2 analytically ! ! A12 A(3,2,14) 98.7521 calculate D2E/DX2 analytically ! ! A13 A(5,2,11) 118.6049 calculate D2E/DX2 analytically ! ! A14 A(5,2,14) 91.0998 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 108.8982 calculate D2E/DX2 analytically ! ! A16 A(2,3,8) 125.5705 calculate D2E/DX2 analytically ! ! A17 A(2,3,9) 90.2112 calculate D2E/DX2 analytically ! ! A18 A(2,3,13) 98.7456 calculate D2E/DX2 analytically ! ! A19 A(4,3,8) 125.0629 calculate D2E/DX2 analytically ! ! A20 A(8,3,9) 118.605 calculate D2E/DX2 analytically ! ! A21 A(8,3,13) 91.1012 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 124.3865 calculate D2E/DX2 analytically ! ! A23 A(3,4,10) 125.9075 calculate D2E/DX2 analytically ! ! A24 A(3,4,18) 105.8119 calculate D2E/DX2 analytically ! ! A25 A(6,4,10) 82.6233 calculate D2E/DX2 analytically ! ! A26 A(6,4,13) 100.486 calculate D2E/DX2 analytically ! ! A27 A(6,4,18) 123.7715 calculate D2E/DX2 analytically ! ! A28 A(10,4,13) 48.2469 calculate D2E/DX2 analytically ! ! A29 A(10,4,18) 87.8036 calculate D2E/DX2 analytically ! ! A30 A(13,4,18) 113.266 calculate D2E/DX2 analytically ! ! A31 A(3,9,6) 47.9155 calculate D2E/DX2 analytically ! ! A32 A(3,9,10) 122.8962 calculate D2E/DX2 analytically ! ! A33 A(3,9,11) 89.7877 calculate D2E/DX2 analytically ! ! A34 A(3,9,18) 50.7389 calculate D2E/DX2 analytically ! ! A35 A(4,9,11) 101.9745 calculate D2E/DX2 analytically ! ! A36 A(6,9,10) 75.1644 calculate D2E/DX2 analytically ! ! A37 A(6,9,11) 124.1562 calculate D2E/DX2 analytically ! ! A38 A(6,9,13) 100.2795 calculate D2E/DX2 analytically ! ! A39 A(6,9,18) 51.6933 calculate D2E/DX2 analytically ! ! A40 A(10,9,11) 125.6265 calculate D2E/DX2 analytically ! ! A41 A(10,9,13) 119.1168 calculate D2E/DX2 analytically ! ! A42 A(10,9,18) 93.5842 calculate D2E/DX2 analytically ! ! A43 A(11,9,13) 107.2211 calculate D2E/DX2 analytically ! ! A44 A(13,9,18) 131.3481 calculate D2E/DX2 analytically ! ! A45 A(1,11,9) 101.9768 calculate D2E/DX2 analytically ! ! A46 A(1,11,14) 102.611 calculate D2E/DX2 analytically ! ! A47 A(2,11,7) 47.9169 calculate D2E/DX2 analytically ! ! A48 A(2,11,9) 89.7868 calculate D2E/DX2 analytically ! ! A49 A(2,11,12) 122.8989 calculate D2E/DX2 analytically ! ! A50 A(2,11,18) 50.7397 calculate D2E/DX2 analytically ! ! A51 A(7,11,9) 124.161 calculate D2E/DX2 analytically ! ! A52 A(7,11,12) 75.1663 calculate D2E/DX2 analytically ! ! A53 A(7,11,14) 100.2754 calculate D2E/DX2 analytically ! ! A54 A(7,11,18) 51.6955 calculate D2E/DX2 analytically ! ! A55 A(9,11,12) 125.6255 calculate D2E/DX2 analytically ! ! A56 A(9,11,14) 107.2208 calculate D2E/DX2 analytically ! ! A57 A(12,11,14) 119.1165 calculate D2E/DX2 analytically ! ! A58 A(12,11,18) 93.5818 calculate D2E/DX2 analytically ! ! A59 A(14,11,18) 131.3503 calculate D2E/DX2 analytically ! ! A60 A(3,13,16) 109.1342 calculate D2E/DX2 analytically ! ! A61 A(3,13,17) 88.0302 calculate D2E/DX2 analytically ! ! A62 A(4,13,16) 109.1729 calculate D2E/DX2 analytically ! ! A63 A(4,13,17) 109.9106 calculate D2E/DX2 analytically ! ! A64 A(9,13,16) 130.745 calculate D2E/DX2 analytically ! ! A65 A(9,13,17) 107.6407 calculate D2E/DX2 analytically ! ! A66 A(16,13,17) 121.6086 calculate D2E/DX2 analytically ! ! A67 A(2,14,15) 109.1391 calculate D2E/DX2 analytically ! ! A68 A(2,14,17) 88.0257 calculate D2E/DX2 analytically ! ! A69 A(11,14,15) 130.7444 calculate D2E/DX2 analytically ! ! A70 A(11,14,17) 107.6405 calculate D2E/DX2 analytically ! ! A71 A(15,14,17) 121.6094 calculate D2E/DX2 analytically ! ! A72 A(13,17,14) 109.3231 calculate D2E/DX2 analytically ! ! A73 A(1,18,4) 102.2981 calculate D2E/DX2 analytically ! ! A74 A(1,18,9) 83.4569 calculate D2E/DX2 analytically ! ! A75 A(1,18,19) 128.8117 calculate D2E/DX2 analytically ! ! A76 A(4,18,11) 83.4616 calculate D2E/DX2 analytically ! ! A77 A(4,18,19) 128.8111 calculate D2E/DX2 analytically ! ! A78 A(9,18,19) 123.7905 calculate D2E/DX2 analytically ! ! A79 A(11,18,19) 123.7888 calculate D2E/DX2 analytically ! ! A80 A(18,19,20) 121.3688 calculate D2E/DX2 analytically ! ! A81 A(18,19,21) 121.3687 calculate D2E/DX2 analytically ! ! A82 A(20,19,21) 117.2459 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 171.0999 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -16.4043 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,14) -95.3145 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -81.2317 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,5) 91.2642 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,14) 12.354 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) 17.7368 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,5) -169.7674 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,14) 111.3224 calculate D2E/DX2 analytically ! ! D10 D(2,1,18,4) -27.3518 calculate D2E/DX2 analytically ! ! D11 D(2,1,18,9) -81.6287 calculate D2E/DX2 analytically ! ! D12 D(2,1,18,19) 149.6034 calculate D2E/DX2 analytically ! ! D13 D(7,1,18,4) 179.0774 calculate D2E/DX2 analytically ! ! D14 D(7,1,18,9) 124.8005 calculate D2E/DX2 analytically ! ! D15 D(7,1,18,19) -3.9674 calculate D2E/DX2 analytically ! ! D16 D(12,1,18,4) 99.4617 calculate D2E/DX2 analytically ! ! D17 D(12,1,18,9) 45.1848 calculate D2E/DX2 analytically ! ! D18 D(12,1,18,19) -83.5831 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -0.0011 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) 172.4481 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,9) 46.2029 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,13) 74.7519 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,4) -172.4495 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,8) -0.0003 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,9) -126.2455 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,13) -97.6965 calculate D2E/DX2 analytically ! ! D27 D(11,2,3,4) -46.2019 calculate D2E/DX2 analytically ! ! D28 D(11,2,3,8) 126.2473 calculate D2E/DX2 analytically ! ! D29 D(11,2,3,9) 0.0021 calculate D2E/DX2 analytically ! ! D30 D(11,2,3,13) 28.5511 calculate D2E/DX2 analytically ! ! D31 D(14,2,3,4) -74.7502 calculate D2E/DX2 analytically ! ! D32 D(14,2,3,8) 97.699 calculate D2E/DX2 analytically ! ! D33 D(14,2,3,9) -28.5462 calculate D2E/DX2 analytically ! ! D34 D(14,2,3,13) 0.0028 calculate D2E/DX2 analytically ! ! D35 D(3,2,11,7) 139.4561 calculate D2E/DX2 analytically ! ! D36 D(3,2,11,9) -0.0042 calculate D2E/DX2 analytically ! ! D37 D(3,2,11,12) 133.7319 calculate D2E/DX2 analytically ! ! D38 D(3,2,11,18) 69.3671 calculate D2E/DX2 analytically ! ! D39 D(5,2,11,7) -88.891 calculate D2E/DX2 analytically ! ! D40 D(5,2,11,9) 131.6488 calculate D2E/DX2 analytically ! ! D41 D(5,2,11,12) -94.6152 calculate D2E/DX2 analytically ! ! D42 D(5,2,11,18) -158.98 calculate D2E/DX2 analytically ! ! D43 D(1,2,14,15) 95.054 calculate D2E/DX2 analytically ! ! D44 D(1,2,14,17) -142.0472 calculate D2E/DX2 analytically ! ! D45 D(3,2,14,15) -157.7634 calculate D2E/DX2 analytically ! ! D46 D(3,2,14,17) -34.8645 calculate D2E/DX2 analytically ! ! D47 D(5,2,14,15) -31.4915 calculate D2E/DX2 analytically ! ! D48 D(5,2,14,17) 91.4073 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,6) -171.1021 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,10) 81.2326 calculate D2E/DX2 analytically ! ! D51 D(2,3,4,18) -17.7352 calculate D2E/DX2 analytically ! ! D52 D(8,3,4,6) 16.4012 calculate D2E/DX2 analytically ! ! D53 D(8,3,4,10) -91.2641 calculate D2E/DX2 analytically ! ! D54 D(8,3,4,18) 169.7681 calculate D2E/DX2 analytically ! ! D55 D(2,3,9,6) -139.4563 calculate D2E/DX2 analytically ! ! D56 D(2,3,9,10) -133.7408 calculate D2E/DX2 analytically ! ! D57 D(2,3,9,11) -0.0042 calculate D2E/DX2 analytically ! ! D58 D(2,3,9,18) -69.3693 calculate D2E/DX2 analytically ! ! D59 D(8,3,9,6) 88.8927 calculate D2E/DX2 analytically ! ! D60 D(8,3,9,10) 94.6081 calculate D2E/DX2 analytically ! ! D61 D(8,3,9,11) -131.6552 calculate D2E/DX2 analytically ! ! D62 D(8,3,9,18) 158.9796 calculate D2E/DX2 analytically ! ! D63 D(2,3,13,16) 157.7559 calculate D2E/DX2 analytically ! ! D64 D(2,3,13,17) 34.857 calculate D2E/DX2 analytically ! ! D65 D(8,3,13,16) 31.4844 calculate D2E/DX2 analytically ! ! D66 D(8,3,13,17) -91.4145 calculate D2E/DX2 analytically ! ! D67 D(6,4,13,16) -28.4111 calculate D2E/DX2 analytically ! ! D68 D(6,4,13,17) -164.1454 calculate D2E/DX2 analytically ! ! D69 D(10,4,13,16) -98.5197 calculate D2E/DX2 analytically ! ! D70 D(10,4,13,17) 125.746 calculate D2E/DX2 analytically ! ! D71 D(18,4,13,16) -162.4338 calculate D2E/DX2 analytically ! ! D72 D(18,4,13,17) 61.8319 calculate D2E/DX2 analytically ! ! D73 D(3,4,18,1) 27.3512 calculate D2E/DX2 analytically ! ! D74 D(3,4,18,11) 81.6263 calculate D2E/DX2 analytically ! ! D75 D(3,4,18,19) -149.604 calculate D2E/DX2 analytically ! ! D76 D(6,4,18,1) -179.0741 calculate D2E/DX2 analytically ! ! D77 D(6,4,18,11) -124.799 calculate D2E/DX2 analytically ! ! D78 D(6,4,18,19) 3.9707 calculate D2E/DX2 analytically ! ! D79 D(10,4,18,1) -99.4564 calculate D2E/DX2 analytically ! ! D80 D(10,4,18,11) -45.1813 calculate D2E/DX2 analytically ! ! D81 D(10,4,18,19) 83.5884 calculate D2E/DX2 analytically ! ! D82 D(13,4,18,1) -57.3491 calculate D2E/DX2 analytically ! ! D83 D(13,4,18,11) -3.074 calculate D2E/DX2 analytically ! ! D84 D(13,4,18,19) 125.6957 calculate D2E/DX2 analytically ! ! D85 D(3,9,11,1) -27.2302 calculate D2E/DX2 analytically ! ! D86 D(3,9,11,2) 0.0021 calculate D2E/DX2 analytically ! ! D87 D(3,9,11,7) -35.6584 calculate D2E/DX2 analytically ! ! D88 D(3,9,11,12) -131.7232 calculate D2E/DX2 analytically ! ! D89 D(3,9,11,14) 80.1922 calculate D2E/DX2 analytically ! ! D90 D(4,9,11,1) 0.0036 calculate D2E/DX2 analytically ! ! D91 D(4,9,11,2) 27.236 calculate D2E/DX2 analytically ! ! D92 D(4,9,11,7) -8.4245 calculate D2E/DX2 analytically ! ! D93 D(4,9,11,12) -104.4893 calculate D2E/DX2 analytically ! ! D94 D(4,9,11,14) 107.426 calculate D2E/DX2 analytically ! ! D95 D(6,9,11,1) 8.4338 calculate D2E/DX2 analytically ! ! D96 D(6,9,11,2) 35.6661 calculate D2E/DX2 analytically ! ! D97 D(6,9,11,7) 0.0056 calculate D2E/DX2 analytically ! ! D98 D(6,9,11,12) -96.0592 calculate D2E/DX2 analytically ! ! D99 D(6,9,11,14) 115.8562 calculate D2E/DX2 analytically ! ! D100 D(10,9,11,1) 104.4928 calculate D2E/DX2 analytically ! ! D101 D(10,9,11,2) 131.7252 calculate D2E/DX2 analytically ! ! D102 D(10,9,11,7) 96.0647 calculate D2E/DX2 analytically ! ! D103 D(10,9,11,12) -0.0001 calculate D2E/DX2 analytically ! ! D104 D(10,9,11,14) -148.0848 calculate D2E/DX2 analytically ! ! D105 D(13,9,11,1) -107.4194 calculate D2E/DX2 analytically ! ! D106 D(13,9,11,2) -80.1871 calculate D2E/DX2 analytically ! ! D107 D(13,9,11,7) -115.8476 calculate D2E/DX2 analytically ! ! D108 D(13,9,11,12) 148.0876 calculate D2E/DX2 analytically ! ! D109 D(13,9,11,14) 0.003 calculate D2E/DX2 analytically ! ! D110 D(6,9,13,16) 54.1816 calculate D2E/DX2 analytically ! ! D111 D(6,9,13,17) -124.9383 calculate D2E/DX2 analytically ! ! D112 D(10,9,13,16) -24.4655 calculate D2E/DX2 analytically ! ! D113 D(10,9,13,17) 156.4146 calculate D2E/DX2 analytically ! ! D114 D(11,9,13,16) -175.0044 calculate D2E/DX2 analytically ! ! D115 D(11,9,13,17) 5.8756 calculate D2E/DX2 analytically ! ! D116 D(18,9,13,16) 101.3704 calculate D2E/DX2 analytically ! ! D117 D(18,9,13,17) -77.7495 calculate D2E/DX2 analytically ! ! D118 D(3,9,18,1) 71.2502 calculate D2E/DX2 analytically ! ! D119 D(3,9,18,19) -155.7225 calculate D2E/DX2 analytically ! ! D120 D(6,9,18,1) 134.0272 calculate D2E/DX2 analytically ! ! D121 D(6,9,18,19) -92.9455 calculate D2E/DX2 analytically ! ! D122 D(10,9,18,1) -158.0847 calculate D2E/DX2 analytically ! ! D123 D(10,9,18,19) -25.0574 calculate D2E/DX2 analytically ! ! D124 D(13,9,18,1) 67.1206 calculate D2E/DX2 analytically ! ! D125 D(13,9,18,19) -159.8521 calculate D2E/DX2 analytically ! ! D126 D(1,11,14,15) -78.0247 calculate D2E/DX2 analytically ! ! D127 D(1,11,14,17) 101.0954 calculate D2E/DX2 analytically ! ! D128 D(7,11,14,15) -54.1835 calculate D2E/DX2 analytically ! ! D129 D(7,11,14,17) 124.9365 calculate D2E/DX2 analytically ! ! D130 D(9,11,14,15) 174.9994 calculate D2E/DX2 analytically ! ! D131 D(9,11,14,17) -5.8805 calculate D2E/DX2 analytically ! ! D132 D(12,11,14,15) 24.4636 calculate D2E/DX2 analytically ! ! D133 D(12,11,14,17) -156.4164 calculate D2E/DX2 analytically ! ! D134 D(18,11,14,15) -101.3702 calculate D2E/DX2 analytically ! ! D135 D(18,11,14,17) 77.7499 calculate D2E/DX2 analytically ! ! D136 D(2,11,18,4) -71.2486 calculate D2E/DX2 analytically ! ! D137 D(2,11,18,19) 155.7219 calculate D2E/DX2 analytically ! ! D138 D(7,11,18,4) -134.026 calculate D2E/DX2 analytically ! ! D139 D(7,11,18,19) 92.9445 calculate D2E/DX2 analytically ! ! D140 D(12,11,18,4) 158.0804 calculate D2E/DX2 analytically ! ! D141 D(12,11,18,19) 25.0509 calculate D2E/DX2 analytically ! ! D142 D(14,11,18,4) -67.1266 calculate D2E/DX2 analytically ! ! D143 D(14,11,18,19) 159.844 calculate D2E/DX2 analytically ! ! D144 D(3,13,17,14) -77.6105 calculate D2E/DX2 analytically ! ! D145 D(4,13,17,14) -59.6775 calculate D2E/DX2 analytically ! ! D146 D(9,13,17,14) -9.7359 calculate D2E/DX2 analytically ! ! D147 D(16,13,17,14) 171.047 calculate D2E/DX2 analytically ! ! D148 D(2,14,17,13) 77.6094 calculate D2E/DX2 analytically ! ! D149 D(11,14,17,13) 9.7377 calculate D2E/DX2 analytically ! ! D150 D(15,14,17,13) -171.0451 calculate D2E/DX2 analytically ! ! D151 D(1,18,19,20) 1.1473 calculate D2E/DX2 analytically ! ! D152 D(1,18,19,21) -177.3292 calculate D2E/DX2 analytically ! ! D153 D(4,18,19,20) 177.3284 calculate D2E/DX2 analytically ! ! D154 D(4,18,19,21) -1.1481 calculate D2E/DX2 analytically ! ! D155 D(9,18,19,20) -110.0952 calculate D2E/DX2 analytically ! ! D156 D(9,18,19,21) 71.4284 calculate D2E/DX2 analytically ! ! D157 D(11,18,19,20) -71.4241 calculate D2E/DX2 analytically ! ! D158 D(11,18,19,21) 110.0994 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 126 maximum allowed number of steps= 126. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418096 -1.151144 0.245088 2 6 0 -2.548589 -0.694771 -0.465658 3 6 0 -2.550452 0.693568 -0.464049 4 6 0 -1.421203 1.151324 0.247776 5 1 0 -3.223543 -1.323557 -1.028295 6 1 0 -1.248886 2.182687 0.521350 7 1 0 -1.243032 -2.182671 0.516294 8 1 0 -3.227089 1.321847 -1.025231 9 6 0 0.162829 0.708304 -1.141135 10 1 0 0.886539 1.337021 -0.646845 11 6 0 0.164721 -0.700801 -1.142663 12 1 0 0.890125 -1.328625 -0.649732 13 6 0 -0.407776 1.146365 -2.431677 14 6 0 -0.404647 -1.137586 -2.434191 15 8 0 -0.523768 -2.227319 -2.903512 16 8 0 -0.529922 2.236794 -2.898598 17 8 0 -0.853541 0.004518 -3.107868 18 6 0 -0.956663 -0.000218 1.049885 19 6 0 -0.340929 -0.000752 2.228659 20 1 0 -0.089541 -0.925719 2.733022 21 1 0 -0.092032 0.923719 2.735160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411188 0.000000 3 C 2.277733 1.388341 0.000000 4 C 2.302472 2.277730 1.411184 0.000000 5 H 2.216048 1.080507 2.200049 3.316900 0.000000 6 H 3.349534 3.308047 2.209652 1.080854 4.312124 7 H 1.080855 2.209651 3.308046 3.349533 2.654478 8 H 3.316903 2.200052 1.080507 2.216044 2.645408 9 C 2.806864 3.126768 2.796526 2.152788 3.950786 10 H 3.506829 3.995136 3.501479 2.482036 4.910902 11 C 2.152665 2.796501 3.126811 2.806928 3.446917 12 H 2.481952 3.501486 3.995161 3.506837 4.131053 13 C 3.669382 3.440653 2.944087 2.864704 3.999818 14 C 2.864576 2.944095 3.440794 3.669529 3.155520 15 O 3.445527 3.520190 4.311613 4.706510 3.409107 16 O 4.706350 4.311413 3.520102 3.445620 4.840426 17 O 3.591182 3.216126 3.216221 3.591344 3.421304 18 C 1.478259 2.305104 2.305103 1.478250 3.347955 19 C 2.533425 3.551727 3.551725 2.533410 4.546100 20 H 2.829433 4.041263 4.347348 3.501982 4.912000 21 H 3.501994 4.347346 4.041255 2.829413 5.387041 6 7 8 9 10 6 H 0.000000 7 H 4.365364 0.000000 8 H 2.654476 4.312125 0.000000 9 C 2.632603 3.616801 3.446942 0.000000 10 H 2.576795 4.275067 4.131022 1.078594 0.000000 11 C 3.616867 2.632459 3.950856 1.409108 2.218012 12 H 4.275057 2.576697 4.910952 2.217998 2.665650 13 C 3.240648 4.524452 3.155536 1.477493 2.212968 14 C 4.524619 3.240440 4.000020 2.324077 3.314430 15 O 5.630598 3.494911 4.840709 3.492173 4.448150 16 O 3.495123 5.630424 3.409009 2.429992 2.808264 17 O 4.251111 4.250888 3.421471 2.323007 3.295463 18 C 2.264909 2.264913 3.347953 2.560437 2.839805 19 C 2.916624 2.916634 4.546095 3.480236 3.400711 20 H 3.987199 2.797204 5.387042 4.212222 4.182849 21 H 2.797188 3.987208 4.911988 3.890633 3.544909 11 12 13 14 15 11 C 0.000000 12 H 1.078589 0.000000 13 C 2.324077 3.314430 0.000000 14 C 1.477499 2.212967 2.283955 0.000000 15 O 2.429992 2.808250 3.408493 1.192464 0.000000 16 O 3.492177 4.448162 1.192464 3.408491 4.464120 17 O 2.323007 3.295462 1.399913 1.399910 2.265306 18 C 2.560388 2.839717 3.706373 3.706361 4.558149 19 C 3.480166 3.400569 4.799903 4.799856 5.597339 20 H 3.890523 3.544729 5.573950 5.181145 5.801140 21 H 4.212185 4.182724 5.181261 5.573948 6.473798 16 17 18 19 20 16 O 0.000000 17 O 2.265299 0.000000 18 C 4.558162 4.159034 0.000000 19 C 5.597418 5.361093 1.329901 0.000000 20 H 6.473837 5.963642 2.107464 1.083117 0.000000 21 H 5.801305 5.963707 2.107462 1.083117 1.849442 21 21 H 0.000000 Stoichiometry C10H8O3 Framework group C1[X(C10H8O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326289 -1.151201 0.373991 2 6 0 0.764916 -0.694002 1.585305 3 6 0 0.765000 0.694339 1.585191 4 6 0 1.326450 1.151271 0.373816 5 1 0 0.293727 -1.322444 2.327286 6 1 0 1.574520 2.182685 0.166718 7 1 0 1.574258 -2.182679 0.167080 8 1 0 0.293885 1.322964 2.327065 9 6 0 -0.252542 0.704497 -1.019624 10 1 0 0.144642 1.332727 -1.801249 11 6 0 -0.252523 -0.704610 -1.019523 12 1 0 0.144681 -1.332923 -1.801064 13 6 0 -1.460344 1.141960 -0.289676 14 6 0 -1.460358 -1.141994 -0.289569 15 8 0 -1.909286 -2.232068 -0.110198 16 8 0 -1.909253 2.232052 -0.110369 17 8 0 -2.072738 0.000010 0.240116 18 6 0 2.064230 -0.000054 -0.187751 19 6 0 3.154870 -0.000177 -0.948762 20 1 0 3.624228 -0.924950 -1.261238 21 1 0 3.624336 0.924492 -1.261381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3021577 0.8154699 0.6646042 Standard basis: 6-311G(2d,p) (5D, 7F) There are 347 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. 347 basis functions, 558 primitive gaussians, 373 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 786.6805745809 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 786.6647105786 Hartrees. One-electron integrals computed using PRISM. NBasis= 347 RedAO= T NBF= 347 NBsUse= 347 1.00D-06 NBFU= 347 Initial guess read from the checkpoint file: /work/tam10/CompLab/MA_FV/Endo_TS.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -611.424545702 A.U. after 12 cycles Convg = 0.4527D-08 -V/T = 2.0037 Range of M.O.s used for correlation: 1 347 NBasis= 347 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 347 NOA= 46 NOB= 46 NVA= 301 NVB= 301 **** Warning!!: The largest alpha MO coefficient is 0.11584635D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 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=111111111111111111111 Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 2.10D-10 1.52D-07 XBig12= 1.57D-01 7.64D-02. AX will form 60 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 1 Test12= 2.10D-10 1.52D-07 XBig12= 6.18D-02 7.17D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 2 Test12= 2.10D-10 1.52D-07 XBig12= 7.18D-04 5.13D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 3 Test12= 2.10D-10 1.52D-07 XBig12= 7.93D-06 3.74D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 60 vectors produced by pass 4 Test12= 2.10D-10 1.52D-07 XBig12= 9.17D-08 5.05D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 43 vectors produced by pass 5 Test12= 2.10D-10 1.52D-07 XBig12= 6.69D-10 4.12D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 6 Test12= 2.10D-10 1.52D-07 XBig12= 4.79D-12 2.55D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 347 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.30444 -19.24338 -19.24337 -10.42627 -10.42626 Alpha occ. eigenvalues -- -10.33638 -10.33635 -10.32890 -10.32859 -10.32807 Alpha occ. eigenvalues -- -10.31456 -10.31395 -10.31380 -1.23267 -1.17039 Alpha occ. eigenvalues -- -1.12906 -1.01577 -0.92297 -0.88876 -0.84329 Alpha occ. eigenvalues -- -0.78363 -0.77059 -0.71647 -0.67129 -0.66282 Alpha occ. eigenvalues -- -0.66036 -0.62120 -0.59646 -0.58249 -0.55505 Alpha occ. eigenvalues -- -0.55108 -0.53666 -0.52231 -0.52158 -0.50330 Alpha occ. eigenvalues -- -0.49690 -0.49576 -0.49511 -0.48269 -0.45141 Alpha occ. eigenvalues -- -0.40884 -0.39265 -0.36598 -0.36494 -0.34472 Alpha occ. eigenvalues -- -0.34435 Alpha virt. eigenvalues -- -0.01926 0.00026 0.07320 0.10580 0.11454 Alpha virt. eigenvalues -- 0.12641 0.13729 0.14082 0.15909 0.16717 Alpha virt. eigenvalues -- 0.17377 0.17483 0.18850 0.21990 0.22599 Alpha virt. eigenvalues -- 0.25252 0.25318 0.28352 0.28644 0.29562 Alpha virt. eigenvalues -- 0.32995 0.33585 0.33624 0.34667 0.36424 Alpha virt. eigenvalues -- 0.38700 0.38821 0.40335 0.42160 0.42420 Alpha virt. eigenvalues -- 0.44105 0.44554 0.46420 0.47338 0.47408 Alpha virt. eigenvalues -- 0.47905 0.48178 0.51583 0.52177 0.53375 Alpha virt. eigenvalues -- 0.53611 0.54525 0.54969 0.56852 0.57562 Alpha virt. eigenvalues -- 0.59363 0.59736 0.61674 0.62026 0.62100 Alpha virt. eigenvalues -- 0.63263 0.63319 0.64347 0.65731 0.65836 Alpha virt. eigenvalues -- 0.66411 0.66996 0.68415 0.70065 0.70888 Alpha virt. eigenvalues -- 0.71115 0.73274 0.73592 0.74421 0.75533 Alpha virt. eigenvalues -- 0.76046 0.76902 0.78221 0.79733 0.82450 Alpha virt. eigenvalues -- 0.85090 0.86078 0.86973 0.89016 0.90113 Alpha virt. eigenvalues -- 0.90913 0.91692 0.93030 0.94758 0.96140 Alpha virt. eigenvalues -- 0.98022 0.99918 1.00490 1.01940 1.02119 Alpha virt. eigenvalues -- 1.03535 1.05362 1.06076 1.07935 1.08598 Alpha virt. eigenvalues -- 1.09224 1.11166 1.13314 1.14789 1.15190 Alpha virt. eigenvalues -- 1.16546 1.17677 1.18868 1.21622 1.22863 Alpha virt. eigenvalues -- 1.23581 1.25653 1.26941 1.27639 1.29904 Alpha virt. eigenvalues -- 1.31761 1.33759 1.35192 1.35601 1.37572 Alpha virt. eigenvalues -- 1.38632 1.38838 1.39623 1.39904 1.41253 Alpha virt. eigenvalues -- 1.43940 1.44547 1.44615 1.46155 1.48649 Alpha virt. eigenvalues -- 1.49755 1.50301 1.51558 1.52466 1.53905 Alpha virt. eigenvalues -- 1.55811 1.56399 1.57629 1.59045 1.64713 Alpha virt. eigenvalues -- 1.64796 1.68882 1.70926 1.74613 1.75477 Alpha virt. eigenvalues -- 1.78015 1.79422 1.81785 1.82033 1.83233 Alpha virt. eigenvalues -- 1.92176 1.94171 1.94740 1.97956 1.98011 Alpha virt. eigenvalues -- 2.00278 2.02816 2.05009 2.06864 2.11270 Alpha virt. eigenvalues -- 2.13473 2.16539 2.17144 2.18945 2.19850 Alpha virt. eigenvalues -- 2.20245 2.24731 2.29272 2.33782 2.33986 Alpha virt. eigenvalues -- 2.38565 2.38581 2.41519 2.43390 2.47661 Alpha virt. eigenvalues -- 2.48300 2.51126 2.51768 2.55602 2.56184 Alpha virt. eigenvalues -- 2.60725 2.61514 2.67548 2.70678 2.72217 Alpha virt. eigenvalues -- 2.75689 2.77608 2.78868 2.80382 2.82422 Alpha virt. eigenvalues -- 2.82620 2.83082 2.85998 2.90199 2.92605 Alpha virt. eigenvalues -- 2.96217 2.97075 2.99396 3.00377 3.02614 Alpha virt. eigenvalues -- 3.03401 3.05078 3.06585 3.12789 3.17864 Alpha virt. eigenvalues -- 3.20657 3.22883 3.23056 3.26236 3.26955 Alpha virt. eigenvalues -- 3.28700 3.32549 3.34483 3.35435 3.36802 Alpha virt. eigenvalues -- 3.38283 3.41455 3.42200 3.43599 3.47153 Alpha virt. eigenvalues -- 3.47218 3.49400 3.49963 3.50374 3.51801 Alpha virt. eigenvalues -- 3.54814 3.56297 3.57284 3.58913 3.59416 Alpha virt. eigenvalues -- 3.60905 3.62814 3.63254 3.64594 3.65275 Alpha virt. eigenvalues -- 3.66864 3.67275 3.68209 3.70060 3.70932 Alpha virt. eigenvalues -- 3.72146 3.75125 3.75276 3.77783 3.79122 Alpha virt. eigenvalues -- 3.79402 3.81488 3.82381 3.84062 3.84527 Alpha virt. eigenvalues -- 3.84646 3.87604 3.89609 3.91717 3.96446 Alpha virt. eigenvalues -- 3.97111 4.00218 4.02401 4.05962 4.10180 Alpha virt. eigenvalues -- 4.16282 4.17815 4.19763 4.23498 4.26998 Alpha virt. eigenvalues -- 4.30288 4.42496 4.49100 4.60190 4.67677 Alpha virt. eigenvalues -- 4.72965 4.85894 5.00051 5.00553 5.07391 Alpha virt. eigenvalues -- 5.10284 5.12140 5.20197 5.28619 5.47765 Alpha virt. eigenvalues -- 5.84557 6.13559 6.27702 6.86802 6.89136 Alpha virt. eigenvalues -- 6.94707 6.96121 6.99797 7.08945 7.10934 Alpha virt. eigenvalues -- 7.18358 7.21220 7.23679 7.24266 7.27526 Alpha virt. eigenvalues -- 7.35812 7.56909 7.58331 23.84933 23.94298 Alpha virt. eigenvalues -- 24.00048 24.07230 24.11797 24.14625 24.14996 Alpha virt. eigenvalues -- 24.21402 24.27204 24.30215 50.09510 50.14735 Alpha virt. eigenvalues -- 50.18378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040346 0.461410 -0.037996 -0.106284 -0.036945 0.006020 2 C 0.461410 4.852133 0.514085 -0.037996 0.422889 0.004130 3 C -0.037996 0.514085 4.852125 0.461409 -0.036159 -0.025235 4 C -0.106284 -0.037996 0.461409 5.040338 0.004968 0.417971 5 H -0.036945 0.422889 -0.036159 0.004968 0.548024 -0.000129 6 H 0.006020 0.004130 -0.025235 0.417971 -0.000129 0.545211 7 H 0.417970 -0.025234 0.004129 0.006020 -0.002883 -0.000162 8 H 0.004968 -0.036159 0.422889 -0.036946 -0.003333 -0.002883 9 C -0.031586 -0.031623 -0.014954 0.129565 -0.000518 -0.009185 10 H 0.001868 0.000473 0.000593 -0.013047 0.000019 -0.001509 11 C 0.129578 -0.014964 -0.031618 -0.031580 -0.000460 0.001465 12 H -0.013051 0.000594 0.000473 0.001868 -0.000092 -0.000127 13 C 0.004453 -0.003368 -0.004552 -0.011035 -0.000308 -0.000177 14 C -0.011036 -0.004554 -0.003363 0.004452 0.002679 -0.000007 15 O -0.001269 0.000061 0.000058 -0.000035 0.000880 0.000000 16 O -0.000035 0.000058 0.000063 -0.001270 -0.000009 0.000990 17 O -0.000907 0.003742 0.003738 -0.000907 -0.000239 0.000074 18 C 0.355891 -0.068482 -0.068481 0.355891 0.005059 -0.033223 19 C -0.030673 -0.000723 -0.000724 -0.030672 -0.000120 0.000380 20 H -0.008144 0.000528 -0.000543 0.006072 -0.000021 -0.000187 21 H 0.006072 -0.000543 0.000528 -0.008145 0.000016 0.002180 7 8 9 10 11 12 1 C 0.417970 0.004968 -0.031586 0.001868 0.129578 -0.013051 2 C -0.025234 -0.036159 -0.031623 0.000473 -0.014964 0.000594 3 C 0.004129 0.422889 -0.014954 0.000593 -0.031618 0.000473 4 C 0.006020 -0.036946 0.129565 -0.013047 -0.031580 0.001868 5 H -0.002883 -0.003333 -0.000518 0.000019 -0.000460 -0.000092 6 H -0.000162 -0.002883 -0.009185 -0.001509 0.001465 -0.000127 7 H 0.545211 -0.000129 0.001465 -0.000127 -0.009190 -0.001509 8 H -0.000129 0.548025 -0.000460 -0.000092 -0.000518 0.000019 9 C 0.001465 -0.000460 5.316334 0.403244 0.304117 -0.026838 10 H -0.000127 -0.000092 0.403244 0.547241 -0.026839 -0.003807 11 C -0.009190 -0.000518 0.304117 -0.026839 5.316339 0.403245 12 H -0.001509 0.000019 -0.026838 -0.003807 0.403245 0.547243 13 C -0.000007 0.002679 0.401043 -0.019987 -0.057704 0.003559 14 C -0.000177 -0.000308 -0.057705 0.003559 0.401025 -0.019986 15 O 0.000991 -0.000009 0.003419 -0.000062 -0.058511 0.001599 16 O 0.000000 0.000881 -0.058510 0.001599 0.003418 -0.000062 17 O 0.000074 -0.000239 -0.083041 0.003095 -0.083047 0.003095 18 C -0.033220 0.005059 -0.039162 0.000766 -0.039164 0.000766 19 C 0.000380 -0.000120 -0.000489 0.000102 -0.000489 0.000102 20 H 0.002180 0.000016 -0.000070 -0.000104 -0.000256 0.000303 21 H -0.000187 -0.000021 -0.000257 0.000302 -0.000070 -0.000104 13 14 15 16 17 18 1 C 0.004453 -0.011036 -0.001269 -0.000035 -0.000907 0.355891 2 C -0.003368 -0.004554 0.000061 0.000058 0.003742 -0.068482 3 C -0.004552 -0.003363 0.000058 0.000063 0.003738 -0.068481 4 C -0.011035 0.004452 -0.000035 -0.001270 -0.000907 0.355891 5 H -0.000308 0.002679 0.000880 -0.000009 -0.000239 0.005059 6 H -0.000177 -0.000007 0.000000 0.000990 0.000074 -0.033223 7 H -0.000007 -0.000177 0.000991 0.000000 0.000074 -0.033220 8 H 0.002679 -0.000308 -0.000009 0.000881 -0.000239 0.005059 9 C 0.401043 -0.057705 0.003419 -0.058510 -0.083041 -0.039162 10 H -0.019987 0.003559 -0.000062 0.001599 0.003095 0.000766 11 C -0.057704 0.401025 -0.058511 0.003418 -0.083047 -0.039164 12 H 0.003559 -0.019986 0.001599 -0.000062 0.003095 0.000766 13 C 4.078653 -0.003477 -0.000043 0.724952 0.273024 0.000478 14 C -0.003477 4.078668 0.724953 -0.000043 0.273030 0.000478 15 O -0.000043 0.724953 7.766447 -0.000012 -0.054284 0.000499 16 O 0.724952 -0.000043 -0.000012 7.766454 -0.054285 0.000499 17 O 0.273024 0.273030 -0.054284 -0.054285 8.143976 -0.000296 18 C 0.000478 0.000478 0.000499 0.000499 -0.000296 4.847119 19 C 0.000076 0.000076 0.000001 0.000001 -0.000007 0.628217 20 H 0.000013 -0.000018 0.000000 0.000000 0.000000 -0.028760 21 H -0.000018 0.000013 0.000000 0.000000 0.000000 -0.028760 19 20 21 1 C -0.030673 -0.008144 0.006072 2 C -0.000723 0.000528 -0.000543 3 C -0.000724 -0.000543 0.000528 4 C -0.030672 0.006072 -0.008145 5 H -0.000120 -0.000021 0.000016 6 H 0.000380 -0.000187 0.002180 7 H 0.000380 0.002180 -0.000187 8 H -0.000120 0.000016 -0.000021 9 C -0.000489 -0.000070 -0.000257 10 H 0.000102 -0.000104 0.000302 11 C -0.000489 -0.000256 -0.000070 12 H 0.000102 0.000303 -0.000104 13 C 0.000076 0.000013 -0.000018 14 C 0.000076 -0.000018 0.000013 15 O 0.000001 0.000000 0.000000 16 O 0.000001 0.000000 0.000000 17 O -0.000007 0.000000 0.000000 18 C 0.628217 -0.028760 -0.028760 19 C 4.803624 0.403028 0.403028 20 H 0.403028 0.559172 -0.035628 21 H 0.403028 -0.035628 0.559173 Mulliken atomic charges: 1 1 C -0.150647 2 C -0.036458 3 C -0.036467 4 C -0.150638 5 H 0.096683 6 H 0.094402 7 H 0.094404 8 H 0.096682 9 C -0.204790 10 H 0.102712 11 C -0.204776 12 H 0.102712 13 C 0.611747 14 C 0.611740 15 O -0.384684 16 O -0.384689 17 O -0.426597 18 C 0.138824 19 C -0.174998 20 H 0.102419 21 H 0.102419 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056244 2 C 0.060225 3 C 0.060215 4 C -0.056236 9 C -0.102077 11 C -0.102064 13 C 0.611747 14 C 0.611740 15 O -0.384684 16 O -0.384689 17 O -0.426597 18 C 0.138824 19 C 0.029840 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.596799 2 C -0.428203 3 C -0.428210 4 C -0.596797 5 H 0.477001 6 H 0.500525 7 H 0.500497 8 H 0.477016 9 C -0.551048 10 H 0.454043 11 C -0.551009 12 H 0.454036 13 C -0.433379 14 C -0.433395 15 O 0.528922 16 O 0.528905 17 O -0.131427 18 C -0.475942 19 C -0.385007 20 H 0.545125 21 H 0.545146 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.096301 2 C 0.048798 3 C 0.048806 4 C -0.096272 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.097006 10 H 0.000000 11 C -0.096973 12 H 0.000000 13 C -0.433379 14 C -0.433395 15 O 0.528922 16 O 0.528905 17 O -0.131427 18 C -0.475942 19 C 0.705263 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1874.1304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6790 Y= -0.0001 Z= -1.0904 Tot= 5.7827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.2465 YY= -79.9507 ZZ= -67.7642 XY= 0.0000 XZ= -2.1550 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2594 YY= -3.9635 ZZ= 8.2230 XY= 0.0000 XZ= -2.1550 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6172 YYY= 0.0002 ZZZ= 4.2701 XYY= 30.1789 XXY= -0.0002 XXZ= -17.8651 XZZ= -9.3690 YZZ= 0.0007 YYZ= 0.8659 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1305.4093 YYYY= -749.9626 ZZZZ= -397.2296 XXXY= -0.0020 XXXZ= -41.3967 YYYX= -0.0013 YYYZ= 0.0052 ZZZX= -11.2937 ZZZY= -0.0023 XXYY= -366.9084 XXZZ= -285.6919 YYZZ= -166.7587 XXYZ= 0.0012 YYXZ= -9.4007 ZZXY= 0.0011 N-N= 7.866647105786D+02 E-N=-3.001558738203D+03 KE= 6.091425152904D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 148.692 -0.001 156.684 -4.416 0.000 134.043 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001708724 0.002807175 -0.004579500 2 6 0.003388143 0.003196180 0.001441338 3 6 0.003398242 -0.003190580 0.001435456 4 6 0.001715069 -0.002794208 -0.004591768 5 1 0.000204518 -0.000052357 -0.000101626 6 1 0.000017859 0.000218670 -0.000108182 7 1 0.000017559 -0.000217518 -0.000108160 8 1 0.000204132 0.000052979 -0.000101129 9 6 -0.004180496 -0.003157836 0.003547180 10 1 0.000226891 -0.000020694 0.000042476 11 6 -0.004193588 0.003142510 0.003550127 12 1 0.000229473 0.000018732 0.000043091 13 6 -0.003661141 -0.000838884 -0.005658616 14 6 -0.003662613 0.000842275 -0.005656793 15 8 0.000615785 0.008277657 0.003564727 16 8 0.000639776 -0.008281960 0.003546458 17 8 0.004381404 -0.000003722 0.006847793 18 6 0.001666964 -0.000000788 0.002464832 19 6 -0.002382801 0.000001838 -0.004734031 20 1 -0.000166194 -0.000496629 -0.000422389 21 1 -0.000167707 0.000497161 -0.000421284 ------------------------------------------------------------------- Cartesian Forces: Max 0.008281960 RMS 0.002957292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009031042 RMS 0.001227655 Search for a saddle point. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01677 0.00072 0.00174 0.00518 0.00575 Eigenvalues --- 0.00590 0.00619 0.00746 0.00751 0.00768 Eigenvalues --- 0.00889 0.00968 0.01161 0.01216 0.01622 Eigenvalues --- 0.01668 0.01839 0.01919 0.02042 0.02236 Eigenvalues --- 0.02349 0.02398 0.02462 0.02700 0.02852 Eigenvalues --- 0.03211 0.03717 0.04553 0.05601 0.07182 Eigenvalues --- 0.08179 0.09278 0.09874 0.10611 0.11985 Eigenvalues --- 0.12284 0.13191 0.14698 0.16415 0.17885 Eigenvalues --- 0.20632 0.22159 0.23074 0.24996 0.25749 Eigenvalues --- 0.26200 0.26577 0.29252 0.32256 0.36379 Eigenvalues --- 0.36574 0.37018 0.37099 0.38143 0.62008 Eigenvalues --- 0.90886 0.92429 Eigenvectors required to have negative eigenvalues: R3 R15 R20 R19 R4 1 0.34411 0.32661 0.24252 0.22541 0.19576 R16 R17 R27 R8 R24 1 0.18134 0.16231 0.15504 0.15249 0.14909 RFO step: Lambda0=5.503527509D-04 Lambda=-1.29173363D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01296161 RMS(Int)= 0.00019436 Iteration 2 RMS(Cart)= 0.00014689 RMS(Int)= 0.00013368 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66676 -0.00199 0.00000 -0.02425 -0.02428 2.64247 R2 2.04252 0.00047 0.00000 0.00014 0.00014 2.04266 R3 4.06795 -0.00125 0.00000 0.04522 0.04516 4.11311 R4 4.69021 -0.00070 0.00000 0.00943 0.00945 4.69966 R5 2.79351 -0.00177 0.00000 -0.00624 -0.00624 2.78727 R6 2.62358 -0.00395 0.00000 0.00557 0.00549 2.62907 R7 2.04186 -0.00004 0.00000 0.00009 0.00009 2.04195 R8 5.28462 -0.00176 0.00000 -0.00043 -0.00032 5.28430 R9 5.56353 -0.00160 0.00000 -0.08174 -0.08179 5.48174 R10 2.66675 -0.00208 0.00000 -0.02435 -0.02428 2.64247 R11 2.04186 -0.00004 0.00000 0.00009 0.00009 2.04195 R12 5.28467 -0.00172 0.00000 0.00065 0.00076 5.28543 R13 5.56352 -0.00116 0.00000 -0.07979 -0.07975 5.48377 R14 2.04252 0.00048 0.00000 0.00012 0.00008 2.04260 R15 4.06818 -0.00110 0.00000 0.04748 0.04747 4.11565 R16 4.69037 -0.00057 0.00000 0.01118 0.01122 4.70159 R17 5.41351 -0.00106 0.00000 -0.02350 -0.02395 5.38956 R18 2.79349 -0.00200 0.00000 -0.00640 -0.00642 2.78707 R19 4.97490 -0.00047 0.00000 0.02515 0.02512 5.00002 R20 4.97463 -0.00061 0.00000 0.02308 0.02300 4.99762 R21 2.03825 0.00039 0.00000 -0.00068 -0.00059 2.03765 R22 2.66283 -0.00511 0.00000 -0.03119 -0.03117 2.63166 R23 2.79206 -0.00076 0.00000 -0.00116 -0.00078 2.79127 R24 4.83852 -0.00178 0.00000 0.00131 0.00141 4.83994 R25 2.03824 0.00052 0.00000 -0.00065 -0.00061 2.03763 R26 2.79207 -0.00106 0.00000 -0.00110 -0.00090 2.79117 R27 4.83843 -0.00180 0.00000 0.00074 0.00085 4.83928 R28 2.25343 -0.00903 0.00000 -0.00738 -0.00738 2.24605 R29 2.64545 -0.00713 0.00000 -0.02659 -0.02677 2.61868 R30 2.25343 -0.00903 0.00000 -0.00738 -0.00738 2.24605 R31 2.64545 -0.00712 0.00000 -0.02673 -0.02685 2.61860 R32 2.51315 -0.00621 0.00000 -0.00852 -0.00852 2.50462 R33 2.04679 0.00019 0.00000 0.00056 0.00056 2.04736 R34 2.04679 0.00019 0.00000 0.00056 0.00056 2.04736 A1 2.17094 -0.00001 0.00000 0.00717 0.00687 2.17781 A2 2.19760 0.00053 0.00000 -0.01395 -0.01402 2.18359 A3 1.84676 -0.00025 0.00000 0.00507 0.00489 1.85165 A4 1.44203 0.00001 0.00000 -0.01301 -0.01289 1.42914 A5 2.16021 -0.00003 0.00000 0.00583 0.00551 2.16572 A6 1.53245 0.00006 0.00000 -0.00801 -0.00797 1.52447 A7 1.90063 0.00027 0.00000 0.00194 0.00191 1.90254 A8 2.18276 -0.00015 0.00000 0.00014 0.00023 2.18299 A9 1.27108 0.00005 0.00000 0.01930 0.01926 1.29034 A10 2.19161 -0.00016 0.00000 -0.00241 -0.00246 2.18915 A11 1.57454 -0.00011 0.00000 -0.00329 -0.00327 1.57127 A12 1.72355 -0.00058 0.00000 -0.00171 -0.00175 1.72180 A13 2.07005 0.00004 0.00000 -0.01005 -0.01018 2.05987 A14 1.58999 0.00020 0.00000 -0.01652 -0.01649 1.57350 A15 1.90063 0.00023 0.00000 0.00194 0.00189 1.90252 A16 2.19162 -0.00017 0.00000 -0.00241 -0.00248 2.18914 A17 1.57448 -0.00011 0.00000 -0.00367 -0.00367 1.57081 A18 1.72344 -0.00057 0.00000 -0.00227 -0.00234 1.72110 A19 2.18276 -0.00009 0.00000 0.00018 0.00029 2.18305 A20 2.07005 0.00004 0.00000 -0.00989 -0.01000 2.06004 A21 1.59002 0.00018 0.00000 -0.01616 -0.01615 1.57387 A22 2.17095 -0.00005 0.00000 0.00719 0.00686 2.17781 A23 2.19750 0.00046 0.00000 -0.01452 -0.01464 2.18286 A24 1.84677 -0.00012 0.00000 0.00520 0.00499 1.85176 A25 1.44205 0.00004 0.00000 -0.01281 -0.01267 1.42938 A26 1.75381 0.00048 0.00000 -0.00637 -0.00626 1.74755 A27 2.16022 -0.00009 0.00000 0.00609 0.00584 2.16606 A28 0.84207 0.00024 0.00000 0.00488 0.00472 0.84679 A29 1.53246 0.00003 0.00000 -0.00849 -0.00846 1.52401 A30 1.97686 -0.00015 0.00000 -0.01150 -0.01155 1.96531 A31 0.83628 -0.00013 0.00000 -0.00500 -0.00508 0.83120 A32 2.14494 -0.00011 0.00000 -0.02321 -0.02318 2.12177 A33 1.56709 0.00010 0.00000 0.00326 0.00326 1.57035 A34 0.88556 -0.00043 0.00000 -0.00364 -0.00374 0.88182 A35 1.77979 0.00016 0.00000 0.00117 0.00112 1.78091 A36 1.31187 0.00004 0.00000 -0.01872 -0.01857 1.29329 A37 2.16693 0.00031 0.00000 0.00058 0.00050 2.16743 A38 1.75021 0.00043 0.00000 -0.02474 -0.02476 1.72544 A39 0.90222 -0.00013 0.00000 -0.00253 -0.00262 0.89960 A40 2.19260 0.00007 0.00000 0.01621 0.01609 2.20869 A41 2.07898 0.00061 0.00000 0.01153 0.01057 2.08955 A42 1.63335 0.00005 0.00000 -0.00830 -0.00828 1.62507 A43 1.87136 -0.00093 0.00000 -0.00166 -0.00179 1.86957 A44 2.29246 -0.00023 0.00000 -0.03415 -0.03419 2.25827 A45 1.77983 0.00024 0.00000 0.00173 0.00166 1.78149 A46 1.79090 0.00008 0.00000 -0.03150 -0.03150 1.75940 A47 0.83631 -0.00009 0.00000 -0.00472 -0.00481 0.83150 A48 1.56707 0.00012 0.00000 0.00369 0.00368 1.57075 A49 2.14499 -0.00012 0.00000 -0.02298 -0.02294 2.12205 A50 0.88557 -0.00042 0.00000 -0.00348 -0.00358 0.88200 A51 2.16702 0.00040 0.00000 0.00129 0.00120 2.16822 A52 1.31190 0.00000 0.00000 -0.01877 -0.01861 1.29329 A53 1.75014 0.00032 0.00000 -0.02507 -0.02512 1.72502 A54 0.90226 -0.00006 0.00000 -0.00229 -0.00238 0.89988 A55 2.19258 0.00008 0.00000 0.01611 0.01600 2.20857 A56 1.87136 -0.00096 0.00000 -0.00171 -0.00180 1.86955 A57 2.07897 0.00067 0.00000 0.01148 0.01049 2.08946 A58 1.63331 0.00006 0.00000 -0.00815 -0.00813 1.62518 A59 2.29250 -0.00034 0.00000 -0.03437 -0.03442 2.25807 A60 1.90475 -0.00018 0.00000 -0.01817 -0.01824 1.88651 A61 1.53642 0.00046 0.00000 -0.00659 -0.00656 1.52986 A62 1.90543 -0.00014 0.00000 -0.01603 -0.01611 1.88931 A63 1.91830 0.00022 0.00000 -0.00427 -0.00432 1.91399 A64 2.28193 -0.00042 0.00000 -0.00344 -0.00336 2.27857 A65 1.87868 0.00056 0.00000 0.00200 0.00210 1.88079 A66 2.12247 -0.00014 0.00000 0.00142 0.00124 2.12371 A67 1.90484 -0.00031 0.00000 -0.01887 -0.01893 1.88590 A68 1.53634 0.00061 0.00000 -0.00612 -0.00607 1.53026 A69 2.28192 -0.00045 0.00000 -0.00351 -0.00345 2.27847 A70 1.87868 0.00071 0.00000 0.00205 0.00219 1.88087 A71 2.12248 -0.00026 0.00000 0.00144 0.00123 2.12372 A72 1.90805 0.00060 0.00000 0.00174 0.00164 1.90969 A73 1.78544 -0.00061 0.00000 0.00540 0.00522 1.79066 A74 1.45660 -0.00068 0.00000 0.00938 0.00938 1.46598 A75 2.24819 0.00030 0.00000 -0.00280 -0.00270 2.24549 A76 1.45668 -0.00065 0.00000 0.00994 0.00998 1.46666 A77 2.24818 0.00032 0.00000 -0.00284 -0.00278 2.24540 A78 2.16055 0.00015 0.00000 -0.01608 -0.01616 2.14439 A79 2.16052 0.00016 0.00000 -0.01609 -0.01618 2.14435 A80 2.11829 -0.00044 0.00000 -0.00289 -0.00289 2.11539 A81 2.11828 -0.00044 0.00000 -0.00292 -0.00292 2.11537 A82 2.04633 0.00088 0.00000 0.00584 0.00584 2.05217 D1 2.98626 -0.00002 0.00000 0.01842 0.01845 3.00471 D2 -0.28631 -0.00034 0.00000 0.01563 0.01566 -0.27064 D3 -1.66355 -0.00071 0.00000 0.02224 0.02227 -1.64128 D4 -1.41776 0.00049 0.00000 -0.00807 -0.00805 -1.42581 D5 1.59286 0.00017 0.00000 -0.01086 -0.01084 1.58202 D6 0.21562 -0.00020 0.00000 -0.00425 -0.00424 0.21138 D7 0.30956 0.00059 0.00000 -0.02012 -0.02017 0.28939 D8 -2.96300 0.00026 0.00000 -0.02291 -0.02296 -2.98596 D9 1.94294 -0.00011 0.00000 -0.01630 -0.01636 1.92659 D10 -0.47738 -0.00067 0.00000 0.03139 0.03148 -0.44590 D11 -1.42469 -0.00078 0.00000 0.01188 0.01193 -1.41276 D12 2.61107 -0.00050 0.00000 0.02661 0.02669 2.63776 D13 3.12549 -0.00008 0.00000 -0.00730 -0.00727 3.11822 D14 2.17818 -0.00019 0.00000 -0.02681 -0.02682 2.15136 D15 -0.06924 0.00009 0.00000 -0.01209 -0.01206 -0.08130 D16 1.73593 -0.00014 0.00000 0.01494 0.01492 1.75086 D17 0.78862 -0.00024 0.00000 -0.00457 -0.00463 0.78399 D18 -1.45880 0.00004 0.00000 0.01015 0.01013 -1.44867 D19 -0.00002 -0.00005 0.00000 -0.00025 -0.00028 -0.00030 D20 3.00979 -0.00032 0.00000 -0.00257 -0.00256 3.00722 D21 0.80639 -0.00018 0.00000 0.01520 0.01527 0.82167 D22 1.30467 -0.00007 0.00000 0.02000 0.01998 1.32465 D23 -3.00981 0.00027 0.00000 0.00232 0.00227 -3.00754 D24 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D25 -2.20340 0.00014 0.00000 0.01777 0.01782 -2.18558 D26 -1.70513 0.00025 0.00000 0.02257 0.02253 -1.68259 D27 -0.80638 0.00014 0.00000 -0.01534 -0.01544 -0.82181 D28 2.20343 -0.00013 0.00000 -0.01766 -0.01772 2.18571 D29 0.00004 0.00001 0.00000 0.00012 0.00012 0.00015 D30 0.49831 0.00012 0.00000 0.00492 0.00483 0.50314 D31 -1.30464 0.00006 0.00000 -0.02029 -0.02026 -1.32490 D32 1.70517 -0.00021 0.00000 -0.02261 -0.02255 1.68262 D33 -0.49823 -0.00007 0.00000 -0.00483 -0.00471 -0.50294 D34 0.00005 0.00004 0.00000 -0.00003 0.00000 0.00005 D35 2.43397 0.00059 0.00000 0.00184 0.00181 2.43577 D36 -0.00007 -0.00002 0.00000 -0.00023 -0.00024 -0.00031 D37 2.33406 0.00013 0.00000 0.01053 0.01032 2.34438 D38 1.21068 0.00035 0.00000 0.00030 0.00026 1.21095 D39 -1.55144 0.00032 0.00000 -0.00848 -0.00843 -1.55988 D40 2.29770 -0.00028 0.00000 -0.01056 -0.01048 2.28723 D41 -1.65135 -0.00013 0.00000 0.00021 0.00008 -1.65127 D42 -2.77472 0.00008 0.00000 -0.01003 -0.00998 -2.78470 D43 1.65900 -0.00007 0.00000 -0.00026 -0.00036 1.65865 D44 -2.47919 -0.00016 0.00000 -0.00457 -0.00458 -2.48377 D45 -2.75349 0.00038 0.00000 0.00352 0.00340 -2.75009 D46 -0.60850 0.00029 0.00000 -0.00079 -0.00082 -0.60933 D47 -0.54963 0.00018 0.00000 -0.00256 -0.00259 -0.55222 D48 1.59536 0.00008 0.00000 -0.00688 -0.00681 1.58855 D49 -2.98630 0.00004 0.00000 -0.01899 -0.01907 -3.00537 D50 1.41778 -0.00042 0.00000 0.00769 0.00768 1.42545 D51 -0.30954 -0.00055 0.00000 0.02049 0.02059 -0.28895 D52 0.28625 0.00031 0.00000 -0.01644 -0.01654 0.26971 D53 -1.59286 -0.00014 0.00000 0.01024 0.01021 -1.58265 D54 2.96301 -0.00027 0.00000 0.02304 0.02312 2.98613 D55 -2.43397 -0.00054 0.00000 -0.00199 -0.00195 -2.43592 D56 -2.33422 -0.00013 0.00000 -0.01061 -0.01041 -2.34463 D57 -0.00007 -0.00002 0.00000 -0.00023 -0.00024 -0.00031 D58 -1.21072 -0.00038 0.00000 -0.00053 -0.00050 -1.21122 D59 1.55147 -0.00027 0.00000 0.00854 0.00852 1.55999 D60 1.65122 0.00015 0.00000 -0.00008 0.00006 1.65128 D61 -2.29782 0.00026 0.00000 0.01030 0.01023 -2.28759 D62 2.77472 -0.00011 0.00000 0.01000 0.00997 2.78468 D63 2.75336 -0.00038 0.00000 -0.00352 -0.00346 2.74990 D64 0.60837 -0.00038 0.00000 0.00086 0.00082 0.60919 D65 0.54951 -0.00017 0.00000 0.00256 0.00254 0.55205 D66 -1.59548 -0.00016 0.00000 0.00695 0.00682 -1.58866 D67 -0.49587 -0.00008 0.00000 -0.01507 -0.01503 -0.51090 D68 -2.86488 0.00004 0.00000 0.00073 0.00069 -2.86419 D69 -1.71949 0.00021 0.00000 -0.00566 -0.00564 -1.72514 D70 2.19468 0.00033 0.00000 0.01014 0.01007 2.20475 D71 -2.83500 -0.00023 0.00000 -0.01018 -0.01006 -2.84506 D72 1.07917 -0.00011 0.00000 0.00561 0.00566 1.08483 D73 0.47737 0.00068 0.00000 -0.03151 -0.03163 0.44574 D74 1.42465 0.00074 0.00000 -0.01249 -0.01258 1.41207 D75 -2.61108 0.00050 0.00000 -0.02673 -0.02684 -2.63793 D76 -3.12543 0.00011 0.00000 0.00804 0.00804 -3.11739 D77 -2.17815 0.00017 0.00000 0.02706 0.02709 -2.15107 D78 0.06930 -0.00006 0.00000 0.01282 0.01283 0.08213 D79 -1.73584 0.00020 0.00000 -0.01433 -0.01428 -1.75012 D80 -0.78856 0.00026 0.00000 0.00469 0.00477 -0.78380 D81 1.45889 0.00003 0.00000 -0.00954 -0.00950 1.44940 D82 -1.00093 0.00059 0.00000 -0.00810 -0.00819 -1.00912 D83 -0.05365 0.00065 0.00000 0.01092 0.01086 -0.04279 D84 2.19380 0.00042 0.00000 -0.00331 -0.00340 2.19041 D85 -0.47526 0.00035 0.00000 0.00328 0.00334 -0.47192 D86 0.00004 0.00001 0.00000 0.00012 0.00012 0.00015 D87 -0.62236 0.00038 0.00000 0.00429 0.00436 -0.61800 D88 -2.29900 0.00000 0.00000 0.01818 0.01830 -2.28070 D89 1.39962 0.00022 0.00000 -0.03107 -0.03100 1.36862 D90 0.00006 0.00001 0.00000 0.00004 0.00008 0.00014 D91 0.47536 -0.00034 0.00000 -0.00312 -0.00315 0.47221 D92 -0.14704 0.00003 0.00000 0.00105 0.00110 -0.14594 D93 -1.82368 -0.00034 0.00000 0.01494 0.01504 -1.80864 D94 1.87494 -0.00012 0.00000 -0.03430 -0.03426 1.84067 D95 0.14720 -0.00002 0.00000 -0.00115 -0.00115 0.14605 D96 0.62249 -0.00037 0.00000 -0.00432 -0.00437 0.61812 D97 0.00010 0.00000 0.00000 -0.00014 -0.00012 -0.00003 D98 -1.67655 -0.00037 0.00000 0.01374 0.01382 -1.66273 D99 2.02207 -0.00015 0.00000 -0.03550 -0.03549 1.98659 D100 1.82374 0.00033 0.00000 -0.01545 -0.01553 1.80821 D101 2.29904 -0.00001 0.00000 -0.01861 -0.01875 2.28029 D102 1.67665 0.00036 0.00000 -0.01444 -0.01451 1.66214 D103 0.00000 -0.00002 0.00000 -0.00055 -0.00057 -0.00057 D104 -2.58457 0.00020 0.00000 -0.04979 -0.04987 -2.63444 D105 -1.87482 0.00003 0.00000 0.03419 0.03416 -1.84066 D106 -1.39953 -0.00032 0.00000 0.03102 0.03094 -1.36859 D107 -2.02192 0.00005 0.00000 0.03520 0.03519 -1.98673 D108 2.58462 -0.00032 0.00000 0.04908 0.04913 2.63374 D109 0.00005 -0.00010 0.00000 -0.00016 -0.00018 -0.00012 D110 0.94565 -0.00010 0.00000 0.00544 0.00517 0.95082 D111 -2.18059 0.00002 0.00000 0.00681 0.00656 -2.17403 D112 -0.42700 -0.00041 0.00000 0.03922 0.03938 -0.38763 D113 2.72995 -0.00030 0.00000 0.04059 0.04076 2.77071 D114 -3.05440 0.00003 0.00000 -0.00873 -0.00873 -3.06313 D115 0.10255 0.00015 0.00000 -0.00737 -0.00734 0.09520 D116 1.76925 0.00028 0.00000 -0.00435 -0.00421 1.76504 D117 -1.35698 0.00040 0.00000 -0.00299 -0.00282 -1.35981 D118 1.24355 -0.00022 0.00000 -0.00241 -0.00234 1.24121 D119 -2.71787 -0.00031 0.00000 -0.00596 -0.00580 -2.72367 D120 2.33922 -0.00012 0.00000 -0.00628 -0.00624 2.33298 D121 -1.62220 -0.00021 0.00000 -0.00983 -0.00969 -1.63190 D122 -2.75910 -0.00016 0.00000 -0.02491 -0.02475 -2.78385 D123 -0.43733 -0.00025 0.00000 -0.02846 -0.02821 -0.46554 D124 1.17148 -0.00101 0.00000 -0.00021 -0.00038 1.17109 D125 -2.78994 -0.00110 0.00000 -0.00376 -0.00384 -2.79378 D126 -1.36179 -0.00001 0.00000 -0.00189 -0.00175 -1.36354 D127 1.76445 0.00000 0.00000 -0.00339 -0.00322 1.76122 D128 -0.94568 0.00017 0.00000 -0.00443 -0.00419 -0.94987 D129 2.18055 0.00018 0.00000 -0.00593 -0.00566 2.17489 D130 3.05432 0.00002 0.00000 0.00913 0.00911 3.06342 D131 -0.10263 0.00002 0.00000 0.00762 0.00763 -0.09500 D132 0.42697 0.00039 0.00000 -0.03844 -0.03864 0.38833 D133 -2.72998 0.00040 0.00000 -0.03995 -0.04011 -2.77009 D134 -1.76924 -0.00027 0.00000 0.00522 0.00507 -1.76418 D135 1.35699 -0.00026 0.00000 0.00372 0.00359 1.36058 D136 -1.24352 0.00027 0.00000 0.00262 0.00253 -1.24099 D137 2.71786 0.00031 0.00000 0.00579 0.00562 2.72349 D138 -2.33919 0.00016 0.00000 0.00631 0.00625 -2.33295 D139 1.62219 0.00020 0.00000 0.00947 0.00934 1.63153 D140 2.75902 0.00024 0.00000 0.02505 0.02485 2.78388 D141 0.43722 0.00028 0.00000 0.02821 0.02795 0.46517 D142 -1.17158 0.00109 0.00000 0.00024 0.00035 -1.17123 D143 2.78980 0.00113 0.00000 0.00340 0.00344 2.79325 D144 -1.35456 -0.00009 0.00000 -0.01222 -0.01226 -1.36682 D145 -1.04157 -0.00025 0.00000 -0.01429 -0.01436 -1.05593 D146 -0.16992 -0.00025 0.00000 0.01215 0.01215 -0.15777 D147 2.98533 -0.00014 0.00000 0.01341 0.01344 2.99877 D148 1.35454 0.00023 0.00000 0.01251 0.01259 1.36713 D149 0.16995 0.00020 0.00000 -0.01224 -0.01225 0.15770 D150 -2.98530 0.00021 0.00000 -0.01364 -0.01362 -2.99892 D151 0.02002 -0.00010 0.00000 0.00372 0.00371 0.02373 D152 -3.09498 -0.00012 0.00000 0.00201 0.00200 -3.09298 D153 3.09496 0.00009 0.00000 -0.00205 -0.00206 3.09291 D154 -0.02004 0.00006 0.00000 -0.00377 -0.00377 -0.02381 D155 -1.92152 0.00054 0.00000 0.00922 0.00911 -1.91241 D156 1.24666 0.00051 0.00000 0.00751 0.00740 1.25406 D157 -1.24659 -0.00048 0.00000 -0.00670 -0.00658 -1.25316 D158 1.92160 -0.00050 0.00000 -0.00841 -0.00829 1.91331 Item Value Threshold Converged? Maximum Force 0.009031 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.060703 0.001800 NO RMS Displacement 0.012995 0.001200 NO Predicted change in Energy=-3.896418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428304 -1.150880 0.248280 2 6 0 -2.533076 -0.696175 -0.478404 3 6 0 -2.535201 0.695068 -0.476552 4 6 0 -1.432035 1.151192 0.251676 5 1 0 -3.195896 -1.322810 -1.057710 6 1 0 -1.252415 2.183538 0.516888 7 1 0 -1.245753 -2.183333 0.511191 8 1 0 -3.199928 1.321206 -1.054208 9 6 0 0.182102 0.700143 -1.139153 10 1 0 0.885205 1.342623 -0.633633 11 6 0 0.183750 -0.692470 -1.140447 12 1 0 0.888710 -1.334117 -0.636485 13 6 0 -0.421264 1.135389 -2.415191 14 6 0 -0.418724 -1.126732 -2.417177 15 8 0 -0.555891 -2.214396 -2.876358 16 8 0 -0.560760 2.223519 -2.872556 17 8 0 -0.871028 0.004376 -3.077623 18 6 0 -0.960326 -0.000186 1.043519 19 6 0 -0.337324 -0.000805 2.213360 20 1 0 -0.082159 -0.927701 2.712901 21 1 0 -0.085179 0.925533 2.715464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398337 0.000000 3 C 2.271151 1.391246 0.000000 4 C 2.302077 2.271139 1.398335 0.000000 5 H 2.204439 1.080554 2.201385 3.308532 0.000000 6 H 3.349841 3.305064 2.201819 1.080898 4.307082 7 H 1.080928 2.201849 3.305073 3.349792 2.646698 8 H 3.308525 2.201378 1.080554 2.204470 2.644021 9 C 2.818628 3.123858 2.796927 2.177909 3.938254 10 H 3.513922 3.983145 3.484707 2.487975 4.892828 11 C 2.176562 2.796330 3.123895 2.819195 3.438922 12 H 2.486954 3.484334 3.983258 3.514463 4.106284 13 C 3.651743 3.400812 2.901884 2.852032 3.947668 14 C 2.850350 2.900811 3.400655 3.652193 3.098271 15 O 3.414020 3.458966 4.259310 4.677543 3.327467 16 O 4.677480 4.259884 3.460551 3.416114 4.776407 17 O 3.564660 3.163719 3.164190 3.565690 3.353578 18 C 1.474960 2.296561 2.296569 1.474855 3.340999 19 C 2.524768 3.542663 3.542673 2.524617 4.540819 20 H 2.817139 4.030511 4.338595 3.493077 4.906014 21 H 3.493203 4.338540 4.030470 2.816947 5.382235 6 7 8 9 10 6 H 0.000000 7 H 4.366880 0.000000 8 H 2.646653 4.307095 0.000000 9 C 2.645898 3.616191 3.439631 0.000000 10 H 2.569097 4.275975 4.106782 1.078279 0.000000 11 C 3.616733 2.644629 3.938478 1.392615 2.211448 12 H 4.276516 2.567929 4.893077 2.211376 2.676744 13 C 3.222812 4.500823 3.099641 1.477079 2.218954 14 C 4.501297 3.221137 3.947807 2.309072 3.313454 15 O 5.598312 3.457219 4.776154 3.472327 4.445105 16 O 3.459526 5.598152 3.329530 2.424295 2.807058 17 O 4.220748 4.219725 3.354404 2.313189 3.293683 18 C 2.265239 2.265165 3.341011 2.561184 2.832306 19 C 2.913205 2.913082 4.540839 3.464170 3.377091 20 H 3.983941 2.788921 5.382302 4.190230 4.158059 21 H 2.789042 3.983816 4.905981 3.870440 3.511703 11 12 13 14 15 11 C 0.000000 12 H 1.078266 0.000000 13 C 2.309130 3.313350 0.000000 14 C 1.477024 2.218841 2.262124 0.000000 15 O 2.424194 2.806919 3.384060 1.188560 0.000000 16 O 3.472389 4.444970 1.188558 3.384040 4.437920 17 O 2.313180 3.293539 1.385747 1.385703 2.250060 18 C 2.560835 2.832088 3.680053 3.679519 4.520147 19 C 3.463805 3.376759 4.766704 4.766153 5.554547 20 H 3.869668 3.510861 5.537929 5.144957 5.754982 21 H 4.190263 4.158129 5.145931 5.537783 6.430334 16 17 18 19 20 16 O 0.000000 17 O 2.250092 0.000000 18 C 4.521080 4.122112 0.000000 19 C 5.555546 5.317835 1.325390 0.000000 20 H 6.430908 5.917875 2.101974 1.083414 0.000000 21 H 5.756467 5.918272 2.101960 1.083414 1.853238 21 21 H 0.000000 Stoichiometry C10H8O3 Framework group C1[X(C10H8O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320913 -1.150860 0.390062 2 6 0 0.730718 -0.695732 1.573225 3 6 0 0.730921 0.695514 1.573674 4 6 0 1.321604 1.151217 0.390978 5 1 0 0.235547 -1.322287 2.301120 6 1 0 1.562071 2.183673 0.179910 7 1 0 1.561550 -2.183206 0.178493 8 1 0 0.235914 1.321734 2.301970 9 6 0 -0.251386 0.696545 -1.045080 10 1 0 0.165696 1.338807 -1.804176 11 6 0 -0.250977 -0.696069 -1.045121 12 1 0 0.166081 -1.337937 -1.804546 13 6 0 -1.446845 1.130945 -0.294123 14 6 0 -1.446048 -1.131178 -0.294067 15 8 0 -1.884089 -2.219240 -0.101930 16 8 0 -1.885761 2.218679 -0.102142 17 8 0 -2.049301 -0.000342 0.232688 18 6 0 2.053025 0.000250 -0.170710 19 6 0 3.140112 0.000323 -0.928932 20 1 0 3.606871 -0.926264 -1.240957 21 1 0 3.607259 0.926974 -1.240183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3118797 0.8278576 0.6750064 Standard basis: 6-311G(2d,p) (5D, 7F) There are 347 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. 347 basis functions, 558 primitive gaussians, 373 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 790.6478906685 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 790.6318626088 Hartrees. One-electron integrals computed using PRISM. NBasis= 347 RedAO= T NBF= 347 NBsUse= 347 1.00D-06 NBFU= 347 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -611.424903819 A.U. after 14 cycles Convg = 0.8694D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000586060 -0.000135760 -0.000047146 2 6 -0.000202779 0.000067824 -0.000353530 3 6 -0.000176183 -0.000067815 -0.000320425 4 6 0.000558417 0.000126989 -0.000164603 5 1 0.000025903 -0.000005812 -0.000019841 6 1 0.000042071 0.000012546 -0.000030995 7 1 0.000027633 -0.000002666 -0.000051158 8 1 0.000026323 0.000008650 -0.000017684 9 6 -0.000204604 0.000538433 0.000227522 10 1 -0.000037424 0.000012406 0.000014699 11 6 -0.000210431 -0.000501061 0.000266589 12 1 -0.000029157 -0.000021683 0.000021063 13 6 -0.000132955 0.000340577 0.000254178 14 6 -0.000134561 -0.000359352 0.000162390 15 8 0.000017381 -0.000111034 0.000003173 16 8 0.000013744 0.000106871 0.000006571 17 8 -0.000251454 -0.000003828 -0.000046282 18 6 0.000000487 0.000001800 0.000078211 19 6 0.000057909 -0.000007103 0.000033817 20 1 0.000013547 -0.000008855 -0.000008829 21 1 0.000010074 0.000008874 -0.000007718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586060 RMS 0.000189525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000424386 RMS 0.000062051 Search for a saddle point. Step number 2 out of a maximum of 126 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 --- -0.01591 0.00072 0.00174 0.00517 0.00569 Eigenvalues --- 0.00579 0.00609 0.00742 0.00750 0.00767 Eigenvalues --- 0.00839 0.00965 0.01161 0.01216 0.01621 Eigenvalues --- 0.01668 0.01840 0.01918 0.02042 0.02236 Eigenvalues --- 0.02348 0.02398 0.02462 0.02701 0.02852 Eigenvalues --- 0.03210 0.03716 0.04551 0.05600 0.07180 Eigenvalues --- 0.08178 0.09276 0.09871 0.10611 0.11981 Eigenvalues --- 0.12284 0.13186 0.14695 0.16418 0.17890 Eigenvalues --- 0.20629 0.22228 0.23071 0.24998 0.25748 Eigenvalues --- 0.26198 0.26583 0.29247 0.32258 0.36379 Eigenvalues --- 0.36574 0.37026 0.37099 0.38200 0.62010 Eigenvalues --- 0.90886 0.92442 Eigenvectors required to have negative eigenvalues: R3 R15 R20 R19 R4 1 0.34373 0.32659 0.24277 0.22546 0.19704 R16 R17 R27 R8 R24 1 0.18279 0.15929 0.15802 0.15435 0.15224 RFO step: Lambda0=8.308277750D-06 Lambda=-2.10369266D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00316663 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64247 0.00031 0.00000 -0.00050 -0.00049 2.64198 R2 2.04266 0.00003 0.00000 -0.00010 -0.00010 2.04256 R3 4.11311 -0.00015 0.00000 0.00850 0.00851 4.12161 R4 4.69966 -0.00011 0.00000 0.00478 0.00479 4.70445 R5 2.78727 0.00014 0.00000 -0.00029 -0.00029 2.78698 R6 2.62907 0.00006 0.00000 0.00109 0.00109 2.63016 R7 2.04195 0.00000 0.00000 -0.00002 -0.00002 2.04193 R8 5.28430 0.00001 0.00000 0.00046 0.00046 5.28476 R9 5.48174 -0.00016 0.00000 -0.02017 -0.02017 5.46157 R10 2.64247 0.00029 0.00000 -0.00028 -0.00028 2.64219 R11 2.04195 0.00000 0.00000 -0.00002 -0.00002 2.04193 R12 5.28543 0.00002 0.00000 -0.00299 -0.00299 5.28243 R13 5.48377 -0.00015 0.00000 -0.02429 -0.02429 5.45948 R14 2.04260 0.00004 0.00000 -0.00003 -0.00003 2.04257 R15 4.11565 -0.00014 0.00000 0.00213 0.00213 4.11779 R16 4.70159 -0.00010 0.00000 0.00000 0.00000 4.70159 R17 5.38956 -0.00015 0.00000 -0.01388 -0.01390 5.37566 R18 2.78707 0.00014 0.00000 0.00010 0.00010 2.78717 R19 5.00002 -0.00010 0.00000 -0.00115 -0.00114 4.99888 R20 4.99762 -0.00011 0.00000 0.00466 0.00466 5.00229 R21 2.03765 0.00002 0.00000 -0.00011 -0.00011 2.03754 R22 2.63166 0.00042 0.00000 -0.00051 -0.00051 2.63115 R23 2.79127 0.00004 0.00000 -0.00048 -0.00047 2.79080 R24 4.83994 0.00000 0.00000 0.00314 0.00314 4.84308 R25 2.03763 0.00004 0.00000 -0.00014 -0.00015 2.03748 R26 2.79117 0.00006 0.00000 -0.00070 -0.00069 2.79048 R27 4.83928 -0.00001 0.00000 0.00443 0.00444 4.84372 R28 2.24605 0.00009 0.00000 0.00008 0.00008 2.24613 R29 2.61868 0.00033 0.00000 0.00125 0.00125 2.61993 R30 2.24605 0.00010 0.00000 0.00007 0.00007 2.24612 R31 2.61860 0.00033 0.00000 0.00170 0.00170 2.62030 R32 2.50462 0.00004 0.00000 0.00021 0.00021 2.50484 R33 2.04736 0.00001 0.00000 0.00001 0.00001 2.04737 R34 2.04736 0.00000 0.00000 0.00001 0.00001 2.04737 A1 2.17781 -0.00002 0.00000 0.00077 0.00075 2.17857 A2 2.18359 -0.00001 0.00000 -0.00400 -0.00400 2.17959 A3 1.85165 -0.00002 0.00000 0.00089 0.00089 1.85254 A4 1.42914 0.00000 0.00000 -0.00157 -0.00157 1.42756 A5 2.16572 0.00003 0.00000 0.00116 0.00116 2.16687 A6 1.52447 0.00002 0.00000 -0.00032 -0.00032 1.52415 A7 1.90254 0.00000 0.00000 -0.00002 -0.00002 1.90252 A8 2.18299 0.00000 0.00000 0.00004 0.00005 2.18304 A9 1.29034 -0.00003 0.00000 0.00374 0.00373 1.29406 A10 2.18915 0.00000 0.00000 -0.00019 -0.00020 2.18895 A11 1.57127 0.00003 0.00000 -0.00077 -0.00077 1.57050 A12 1.72180 0.00006 0.00000 0.00002 0.00002 1.72182 A13 2.05987 0.00000 0.00000 -0.00271 -0.00271 2.05716 A14 1.57350 -0.00003 0.00000 -0.00420 -0.00419 1.56931 A15 1.90252 0.00000 0.00000 -0.00002 -0.00002 1.90250 A16 2.18914 -0.00001 0.00000 -0.00016 -0.00016 2.18898 A17 1.57081 0.00004 0.00000 0.00047 0.00047 1.57128 A18 1.72110 0.00006 0.00000 0.00146 0.00146 1.72255 A19 2.18305 0.00000 0.00000 -0.00006 -0.00005 2.18299 A20 2.06004 -0.00001 0.00000 -0.00333 -0.00334 2.05671 A21 1.57387 -0.00003 0.00000 -0.00518 -0.00518 1.56869 A22 2.17781 0.00000 0.00000 0.00049 0.00048 2.17829 A23 2.18286 -0.00001 0.00000 -0.00267 -0.00267 2.18020 A24 1.85176 -0.00001 0.00000 0.00060 0.00060 1.85236 A25 1.42938 -0.00001 0.00000 -0.00214 -0.00214 1.42724 A26 1.74755 -0.00002 0.00000 -0.00135 -0.00135 1.74620 A27 2.16606 0.00002 0.00000 0.00065 0.00065 2.16671 A28 0.84679 0.00003 0.00000 0.00195 0.00194 0.84873 A29 1.52401 0.00002 0.00000 0.00135 0.00135 1.52535 A30 1.96531 0.00004 0.00000 0.00185 0.00185 1.96716 A31 0.83120 0.00007 0.00000 0.00043 0.00043 0.83163 A32 2.12177 0.00007 0.00000 -0.00099 -0.00099 2.12078 A33 1.57035 -0.00004 0.00000 0.00084 0.00084 1.57119 A34 0.88182 0.00007 0.00000 0.00029 0.00028 0.88211 A35 1.78091 -0.00002 0.00000 0.00062 0.00062 1.78153 A36 1.29329 0.00000 0.00000 -0.00155 -0.00155 1.29174 A37 2.16743 0.00000 0.00000 0.00092 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1.63153 -0.00003 0.00000 0.00119 0.00119 1.63272 D140 2.78388 -0.00003 0.00000 0.00173 0.00173 2.78561 D141 0.46517 -0.00004 0.00000 0.00303 0.00303 0.46820 D142 -1.17123 -0.00004 0.00000 -0.00252 -0.00251 -1.17374 D143 2.79325 -0.00005 0.00000 -0.00122 -0.00121 2.79203 D144 -1.36682 -0.00004 0.00000 -0.00631 -0.00631 -1.37313 D145 -1.05593 0.00001 0.00000 -0.00580 -0.00580 -1.06173 D146 -0.15777 -0.00001 0.00000 -0.00084 -0.00084 -0.15861 D147 2.99877 0.00001 0.00000 -0.00032 -0.00032 2.99845 D148 1.36713 0.00004 0.00000 0.00583 0.00583 1.37297 D149 0.15770 0.00001 0.00000 0.00070 0.00070 0.15840 D150 -2.99892 0.00000 0.00000 0.00045 0.00045 -2.99847 D151 0.02373 -0.00001 0.00000 -0.00065 -0.00066 0.02308 D152 -3.09298 -0.00001 0.00000 -0.00057 -0.00057 -3.09355 D153 3.09291 0.00001 0.00000 0.00065 0.00064 3.09355 D154 -0.02381 0.00001 0.00000 0.00073 0.00073 -0.02308 D155 -1.91241 -0.00006 0.00000 -0.00061 -0.00061 -1.91302 D156 1.25406 -0.00006 0.00000 -0.00053 -0.00053 1.25353 D157 -1.25316 0.00006 0.00000 -0.00195 -0.00194 -1.25511 D158 1.91331 0.00006 0.00000 -0.00186 -0.00186 1.91145 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.018373 0.001800 NO RMS Displacement 0.003167 0.001200 NO Predicted change in Energy=-6.392900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428891 -1.151352 0.249017 2 6 0 -2.529949 -0.696470 -0.482676 3 6 0 -2.531368 0.695351 -0.481359 4 6 0 -1.430931 1.151111 0.250934 5 1 0 -3.189796 -1.322805 -1.065668 6 1 0 -1.250277 2.183580 0.514900 7 1 0 -1.245501 -2.183980 0.510434 8 1 0 -3.192494 1.321461 -1.063145 9 6 0 0.185511 0.700105 -1.139000 10 1 0 0.886690 1.344219 -0.633015 11 6 0 0.188071 -0.692235 -1.140832 12 1 0 0.890785 -1.335333 -0.635747 13 6 0 -0.426387 1.136072 -2.410431 14 6 0 -0.422544 -1.127305 -2.412991 15 8 0 -0.562114 -2.214970 -2.871539 16 8 0 -0.569486 2.224414 -2.866283 17 8 0 -0.880751 0.004473 -3.070100 18 6 0 -0.960754 -0.000429 1.043548 19 6 0 -0.337543 -0.000844 2.213406 20 1 0 -0.083065 -0.927700 2.713389 21 1 0 -0.084699 0.925620 2.714940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398077 0.000000 3 C 2.271391 1.391822 0.000000 4 C 2.302465 2.271470 1.398189 0.000000 5 H 2.204218 1.080544 2.201794 3.308671 0.000000 6 H 3.350279 3.305663 2.201943 1.080882 4.307513 7 H 1.080875 2.201990 3.305700 3.350307 2.646885 8 H 3.308605 2.201808 1.080545 2.204297 2.644269 9 C 2.821485 3.123284 2.795344 2.179039 3.935764 10 H 3.516784 3.982516 3.482406 2.487976 4.890598 11 C 2.181063 2.796573 3.123404 2.820657 3.437041 12 H 2.489489 3.483245 3.982291 3.515533 4.103185 13 C 3.648285 3.391079 2.889031 2.844679 3.935847 14 C 2.845979 2.890137 3.391226 3.647536 3.084020 15 O 3.408879 3.447446 4.249811 4.672813 3.310867 16 O 4.673272 4.249301 3.445994 3.407507 4.763507 17 O 3.557095 3.147371 3.146972 3.556226 3.333332 18 C 1.474807 2.296999 2.297015 1.474906 3.341571 19 C 2.524586 3.543923 3.543912 2.524637 4.542604 20 H 2.816806 4.031815 4.339919 3.493119 4.908070 21 H 3.493057 4.339950 4.031816 2.816827 5.384240 6 7 8 9 10 6 H 0.000000 7 H 4.367565 0.000000 8 H 2.646825 4.307557 0.000000 9 C 2.645292 3.617510 3.435514 0.000000 10 H 2.566878 4.278072 4.101862 1.078219 0.000000 11 C 3.616712 2.647095 3.935636 1.392344 2.212034 12 H 4.276784 2.568590 4.890234 2.212167 2.679556 13 C 3.214596 4.497237 3.082352 1.476828 2.219618 14 C 4.496626 3.215624 3.935881 2.309158 3.315244 15 O 5.593638 3.450467 4.763983 3.472506 4.447230 16 O 3.449281 5.594028 3.308595 2.424261 2.807611 17 O 4.211566 4.212196 3.332639 2.312999 3.295171 18 C 2.265654 2.265654 3.341588 2.562847 2.834076 19 C 2.913712 2.913860 4.542579 3.464613 3.377877 20 H 3.984445 2.789714 5.384188 4.190798 4.159382 21 H 2.789483 3.984585 4.908056 3.869978 3.511072 11 12 13 14 15 11 C 0.000000 12 H 1.078189 0.000000 13 C 2.309144 3.315461 0.000000 14 C 1.476660 2.219618 2.263381 0.000000 15 O 2.424221 2.807748 3.385340 1.188597 0.000000 16 O 3.472451 4.447413 1.188599 3.385423 4.439394 17 O 2.312976 3.295375 1.386408 1.386603 2.250973 18 C 2.563184 2.833760 3.675207 3.675211 4.515641 19 C 3.464853 3.377473 4.762388 4.762320 5.550627 20 H 3.870915 3.511589 5.534487 5.141484 5.751346 21 H 4.190327 4.158194 5.141057 5.533924 6.426507 16 17 18 19 20 16 O 0.000000 17 O 2.250904 0.000000 18 C 4.515506 4.114429 0.000000 19 C 5.550568 5.311360 1.325504 0.000000 20 H 6.426909 5.912190 2.102032 1.083422 0.000000 21 H 5.750821 5.911760 2.102045 1.083421 1.853321 21 21 H 0.000000 Stoichiometry C10H8O3 Framework group C1[X(C10H8O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318931 -1.151169 0.393723 2 6 0 0.719718 -0.695333 1.571762 3 6 0 0.719317 0.696489 1.570940 4 6 0 1.317973 1.151295 0.392087 5 1 0 0.218309 -1.321264 2.295900 6 1 0 1.557735 2.183773 0.180402 7 1 0 1.558624 -2.183792 0.182702 8 1 0 0.217570 1.323005 2.294336 9 6 0 -0.250002 0.696022 -1.050962 10 1 0 0.170090 1.339573 -1.807218 11 6 0 -0.250245 -0.696322 -1.051212 12 1 0 0.170507 -1.339983 -1.806964 13 6 0 -1.442180 1.131512 -0.295925 14 6 0 -1.442123 -1.131869 -0.296064 15 8 0 -1.879851 -2.219837 -0.102460 16 8 0 -1.879749 2.219557 -0.102380 17 8 0 -2.042974 -0.000107 0.233802 18 6 0 2.052042 -0.000092 -0.165407 19 6 0 3.141436 -0.000168 -0.920510 20 1 0 3.609658 -0.926858 -1.230054 21 1 0 3.608894 0.926462 -1.231380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3115599 0.8304859 0.6765371 Standard basis: 6-311G(2d,p) (5D, 7F) There are 347 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. 347 basis functions, 558 primitive gaussians, 373 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 791.0427383588 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 791.0266843838 Hartrees. One-electron integrals computed using PRISM. NBasis= 347 RedAO= T NBF= 347 NBsUse= 347 1.00D-06 NBFU= 347 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -611.424906521 A.U. after 10 cycles Convg = 0.5363D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045782 0.000011424 -0.000069428 2 6 -0.000011921 -0.000002541 0.000032849 3 6 -0.000000006 0.000010110 0.000045325 4 6 -0.000004749 -0.000013547 -0.000044420 5 1 -0.000006355 -0.000004378 0.000021216 6 1 0.000004953 0.000006035 0.000009502 7 1 0.000002204 -0.000004378 0.000013093 8 1 -0.000006965 0.000003549 0.000022566 9 6 -0.000055601 -0.000022740 -0.000001813 10 1 0.000022787 -0.000020750 -0.000017605 11 6 -0.000097717 0.000021100 0.000016524 12 1 0.000030575 0.000016379 -0.000015060 13 6 -0.000020175 -0.000049719 -0.000063096 14 6 -0.000024754 0.000059769 -0.000078955 15 8 0.000002699 0.000018748 0.000011679 16 8 0.000006733 -0.000016584 0.000008040 17 8 0.000101963 -0.000015046 0.000084590 18 6 -0.000013822 0.000002804 0.000040163 19 6 0.000002984 -0.000000198 -0.000009730 20 1 0.000009683 -0.000000026 -0.000002133 21 1 0.000011702 -0.000000009 -0.000003306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101963 RMS 0.000033023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085872 RMS 0.000009955 Search for a saddle point. Step number 3 out of a maximum of 126 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 --- -0.01572 0.00074 0.00175 0.00519 0.00579 Eigenvalues --- 0.00589 0.00623 0.00747 0.00750 0.00767 Eigenvalues --- 0.00882 0.00967 0.01160 0.01216 0.01621 Eigenvalues --- 0.01668 0.01841 0.01918 0.02041 0.02239 Eigenvalues --- 0.02349 0.02397 0.02462 0.02701 0.02852 Eigenvalues --- 0.03209 0.03716 0.04550 0.05599 0.07179 Eigenvalues --- 0.08177 0.09275 0.09870 0.10611 0.11979 Eigenvalues --- 0.12284 0.13185 0.14694 0.16417 0.17899 Eigenvalues --- 0.20629 0.22244 0.23070 0.25013 0.25747 Eigenvalues --- 0.26205 0.26590 0.29247 0.32266 0.36379 Eigenvalues --- 0.36574 0.37027 0.37099 0.38213 0.62011 Eigenvalues --- 0.90886 0.92450 Eigenvectors required to have negative eigenvalues: R3 R15 R20 R19 R4 1 0.34310 0.32894 0.24262 0.22776 0.19722 R16 R17 R27 R8 R24 1 0.18495 0.16451 0.15868 0.15532 0.15327 RFO step: Lambda0=5.328298336D-08 Lambda=-7.83189978D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070671 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64198 -0.00001 0.00000 0.00000 0.00000 2.64198 R2 2.04256 0.00000 0.00000 0.00004 0.00004 2.04260 R3 4.12161 -0.00001 0.00000 -0.00296 -0.00296 4.11866 R4 4.70445 0.00000 0.00000 -0.00230 -0.00230 4.70215 R5 2.78698 0.00000 0.00000 0.00021 0.00021 2.78719 R6 2.63016 0.00000 0.00000 0.00017 0.00017 2.63034 R7 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 R8 5.28476 -0.00001 0.00000 -0.00123 -0.00123 5.28353 R9 5.46157 0.00002 0.00000 0.00154 0.00154 5.46311 R10 2.64219 -0.00002 0.00000 -0.00041 -0.00041 2.64179 R11 2.04193 0.00000 0.00000 -0.00001 -0.00001 2.04193 R12 5.28243 -0.00001 0.00000 0.00335 0.00335 5.28578 R13 5.45948 0.00002 0.00000 0.00574 0.00574 5.46522 R14 2.04257 0.00000 0.00000 -0.00001 -0.00001 2.04256 R15 4.11779 0.00000 0.00000 0.00471 0.00471 4.12250 R16 4.70159 0.00000 0.00000 0.00337 0.00337 4.70496 R17 5.37566 0.00000 0.00000 0.00509 0.00509 5.38075 R18 2.78717 0.00000 0.00000 -0.00017 -0.00017 2.78700 R19 4.99888 0.00001 0.00000 0.00426 0.00426 5.00314 R20 5.00229 0.00000 0.00000 -0.00264 -0.00264 4.99964 R21 2.03754 0.00000 0.00000 -0.00004 -0.00004 2.03750 R22 2.63115 -0.00005 0.00000 -0.00030 -0.00030 2.63085 R23 2.79080 -0.00002 0.00000 -0.00029 -0.00029 2.79051 R24 4.84308 0.00000 0.00000 0.00097 0.00097 4.84405 R25 2.03748 0.00001 0.00000 0.00006 0.00006 2.03754 R26 2.79048 -0.00001 0.00000 0.00033 0.00033 2.79081 R27 4.84372 0.00000 0.00000 -0.00037 -0.00037 4.84334 R28 2.24613 -0.00002 0.00000 -0.00002 -0.00002 2.24611 R29 2.61993 -0.00007 0.00000 0.00008 0.00008 2.62001 R30 2.24612 -0.00002 0.00000 -0.00001 -0.00001 2.24611 R31 2.62030 -0.00009 0.00000 -0.00066 -0.00066 2.61964 R32 2.50484 -0.00001 0.00000 -0.00001 -0.00001 2.50483 R33 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R34 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 2.17857 0.00000 0.00000 -0.00020 -0.00020 2.17837 A2 2.17959 0.00001 0.00000 0.00086 0.00086 2.18045 A3 1.85254 0.00000 0.00000 -0.00020 -0.00020 1.85233 A4 1.42756 0.00000 0.00000 -0.00024 -0.00024 1.42732 A5 2.16687 0.00000 0.00000 -0.00023 -0.00023 2.16665 A6 1.52415 0.00000 0.00000 0.00085 0.00085 1.52500 A7 1.90252 0.00000 0.00000 0.00000 0.00000 1.90252 A8 2.18304 0.00000 0.00000 -0.00005 -0.00005 2.18298 A9 1.29406 0.00000 0.00000 -0.00054 -0.00054 1.29353 A10 2.18895 0.00000 0.00000 0.00008 0.00008 2.18903 A11 1.57050 0.00000 0.00000 0.00074 0.00074 1.57124 A12 1.72182 -0.00001 0.00000 0.00062 0.00062 1.72244 A13 2.05716 0.00000 0.00000 -0.00002 -0.00002 2.05713 A14 1.56931 0.00001 0.00000 0.00008 0.00008 1.56939 A15 1.90250 0.00000 0.00000 0.00003 0.00003 1.90254 A16 2.18898 0.00000 0.00000 0.00003 0.00003 2.18901 A17 1.57128 -0.00001 0.00000 -0.00083 -0.00083 1.57045 A18 1.72255 -0.00001 0.00000 -0.00092 -0.00092 1.72163 A19 2.18299 0.00000 0.00000 0.00003 0.00003 2.18303 A20 2.05671 0.00000 0.00000 0.00085 0.00085 2.05756 A21 1.56869 0.00001 0.00000 0.00133 0.00133 1.57001 A22 2.17829 0.00000 0.00000 0.00035 0.00035 2.17864 A23 2.18020 0.00001 0.00000 -0.00041 -0.00041 2.17978 A24 1.85236 0.00000 0.00000 0.00014 0.00014 1.85250 A25 1.42724 0.00000 0.00000 0.00042 0.00042 1.42766 A26 1.74620 0.00001 0.00000 -0.00017 -0.00017 1.74603 A27 2.16671 0.00000 0.00000 0.00010 0.00010 2.16681 A28 0.84873 0.00000 0.00000 -0.00081 -0.00081 0.84792 A29 1.52535 0.00000 0.00000 -0.00149 -0.00149 1.52387 A30 1.96716 -0.00001 0.00000 -0.00150 -0.00150 1.96567 A31 0.83163 0.00000 0.00000 -0.00065 -0.00064 0.83098 A32 2.12078 0.00000 0.00000 -0.00071 -0.00071 2.12007 A33 1.57119 0.00000 0.00000 -0.00091 -0.00091 1.57028 A34 0.88211 0.00000 0.00000 -0.00050 -0.00050 0.88161 A35 1.78153 0.00000 0.00000 -0.00089 -0.00089 1.78064 A36 1.29174 0.00000 0.00000 0.00000 0.00000 1.29174 A37 2.16834 0.00000 0.00000 -0.00117 -0.00117 2.16717 A38 1.71917 0.00001 0.00000 0.00038 0.00038 1.71955 A39 0.89961 0.00000 0.00000 -0.00055 -0.00055 0.89906 A40 2.21031 0.00000 0.00000 0.00002 0.00002 2.21034 A41 2.09106 0.00000 0.00000 0.00026 0.00026 2.09131 A42 1.62533 0.00000 0.00000 -0.00093 -0.00093 1.62440 A43 1.87008 -0.00001 0.00000 0.00016 0.00017 1.87024 A44 2.25048 0.00001 0.00000 0.00063 0.00063 2.25111 A45 1.78063 0.00001 0.00000 0.00091 0.00091 1.78154 A46 1.75219 0.00001 0.00000 0.00109 0.00109 1.75328 A47 0.83117 0.00000 0.00000 0.00028 0.00028 0.83144 A48 1.57021 0.00000 0.00000 0.00100 0.00100 1.57121 A49 2.12034 0.00000 0.00000 0.00021 0.00022 2.12055 A50 0.88179 0.00000 0.00000 0.00013 0.00013 0.88192 A51 2.16726 0.00001 0.00000 0.00104 0.00104 2.16830 A52 1.29180 0.00000 0.00000 -0.00007 -0.00007 1.29173 A53 1.71877 0.00001 0.00000 0.00105 0.00105 1.71982 A54 0.89919 0.00000 0.00000 0.00031 0.00031 0.89950 A55 2.21060 -0.00001 0.00000 -0.00056 -0.00056 2.21004 A56 1.87026 -0.00001 0.00000 -0.00018 -0.00018 1.87007 A57 2.09134 0.00000 0.00000 -0.00030 -0.00030 2.09104 A58 1.62470 0.00000 0.00000 0.00029 0.00029 1.62499 A59 2.25026 0.00001 0.00000 0.00104 0.00104 2.25130 A60 1.88394 0.00000 0.00000 0.00069 0.00069 1.88463 A61 1.52519 0.00001 0.00000 0.00024 0.00024 1.52543 A62 1.88752 0.00000 0.00000 0.00031 0.00032 1.88783 A63 1.91106 0.00000 0.00000 -0.00003 -0.00003 1.91103 A64 2.27886 0.00000 0.00000 0.00016 0.00016 2.27902 A65 1.88018 0.00000 0.00000 -0.00006 -0.00006 1.88012 A66 2.12401 0.00001 0.00000 -0.00009 -0.00009 2.12392 A67 1.88437 0.00000 0.00000 -0.00011 -0.00011 1.88426 A68 1.52466 0.00001 0.00000 0.00125 0.00125 1.52592 A69 2.27908 0.00000 0.00000 -0.00029 -0.00029 2.27879 A70 1.88014 0.00000 0.00000 0.00004 0.00004 1.88018 A71 2.12385 0.00001 0.00000 0.00025 0.00025 2.12409 A72 1.90967 0.00002 0.00000 0.00009 0.00009 1.90976 A73 1.79116 -0.00001 0.00000 0.00006 0.00006 1.79122 A74 1.46710 -0.00001 0.00000 -0.00075 -0.00075 1.46635 A75 2.24525 0.00000 0.00000 -0.00010 -0.00010 2.24515 A76 1.46623 -0.00001 0.00000 0.00101 0.00101 1.46724 A77 2.24519 0.00000 0.00000 0.00004 0.00004 2.24523 A78 2.14291 0.00000 0.00000 -0.00023 -0.00023 2.14268 A79 2.14281 0.00000 0.00000 -0.00008 -0.00008 2.14273 A80 2.11531 0.00000 0.00000 0.00002 0.00002 2.11533 A81 2.11533 0.00000 0.00000 -0.00001 -0.00001 2.11532 A82 2.05229 0.00000 0.00000 -0.00001 -0.00001 2.05228 D1 3.00880 0.00000 0.00000 -0.00112 -0.00112 3.00768 D2 -0.26789 0.00000 0.00000 -0.00091 -0.00091 -0.26880 D3 -1.63595 -0.00001 0.00000 -0.00062 -0.00062 -1.63658 D4 -1.42712 0.00001 0.00000 -0.00088 -0.00088 -1.42800 D5 1.57938 0.00001 0.00000 -0.00067 -0.00067 1.57871 D6 0.21131 0.00000 0.00000 -0.00038 -0.00038 0.21093 D7 0.28676 0.00001 0.00000 0.00039 0.00039 0.28715 D8 -2.98993 0.00001 0.00000 0.00061 0.00061 -2.98932 D9 1.92519 0.00000 0.00000 0.00089 0.00089 1.92609 D10 -0.44238 -0.00001 0.00000 -0.00009 -0.00009 -0.44247 D11 -1.40932 -0.00001 0.00000 -0.00132 -0.00132 -1.41063 D12 2.64231 -0.00001 0.00000 -0.00025 -0.00025 2.64206 D13 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1.42835 -0.00001 0.00000 -0.00149 -0.00149 1.42686 D51 -0.28719 -0.00001 0.00000 0.00047 0.00047 -0.28672 D52 0.26919 0.00000 0.00000 -0.00165 -0.00165 0.26754 D53 -1.57789 -0.00001 0.00000 -0.00224 -0.00224 -1.58013 D54 2.98976 -0.00001 0.00000 -0.00028 -0.00028 2.98948 D55 -2.43538 -0.00001 0.00000 -0.00034 -0.00034 -2.43572 D56 -2.34642 0.00000 0.00000 0.00078 0.00078 -2.34564 D57 0.00017 0.00000 0.00000 -0.00039 -0.00039 -0.00023 D58 -1.21109 0.00000 0.00000 -0.00045 -0.00045 -1.21154 D59 1.56193 0.00000 0.00000 -0.00018 -0.00018 1.56175 D60 1.65089 0.00000 0.00000 0.00094 0.00094 1.65183 D61 -2.28571 0.00000 0.00000 -0.00024 -0.00024 -2.28594 D62 2.78622 0.00000 0.00000 -0.00030 -0.00030 2.78592 D63 2.74887 0.00000 0.00000 0.00043 0.00043 2.74930 D64 0.60992 -0.00001 0.00000 0.00034 0.00034 0.61026 D65 0.55200 0.00000 0.00000 0.00025 0.00025 0.55225 D66 -1.58696 -0.00001 0.00000 0.00016 0.00016 -1.58680 D67 -0.51307 0.00000 0.00000 0.00036 0.00036 -0.51270 D68 -2.86289 -0.00001 0.00000 0.00025 0.00025 -2.86264 D69 -1.72661 0.00000 0.00000 0.00000 0.00000 -1.72661 D70 2.20675 -0.00001 0.00000 -0.00011 -0.00011 2.20664 D71 -2.84824 0.00001 0.00000 0.00134 0.00134 -2.84691 D72 1.08512 0.00000 0.00000 0.00123 0.00123 1.08634 D73 0.44251 0.00001 0.00000 -0.00019 -0.00019 0.44233 D74 1.41042 0.00001 0.00000 -0.00087 -0.00087 1.40955 D75 -2.64217 0.00001 0.00000 -0.00002 -0.00002 -2.64219 D76 -3.11655 0.00000 0.00000 0.00125 0.00125 -3.11530 D77 -2.14864 0.00000 0.00000 0.00056 0.00056 -2.14808 D78 0.08195 0.00000 0.00000 0.00142 0.00142 0.08336 D79 -1.75107 0.00001 0.00000 0.00071 0.00071 -1.75036 D80 -0.78316 0.00000 0.00000 0.00002 0.00002 -0.78314 D81 1.44743 0.00000 0.00000 0.00087 0.00087 1.44830 D82 -1.00779 0.00000 0.00000 -0.00048 -0.00048 -1.00827 D83 -0.03989 0.00000 0.00000 -0.00116 -0.00116 -0.04105 D84 2.19071 0.00000 0.00000 -0.00031 -0.00031 2.19040 D85 -0.47248 0.00000 0.00000 0.00004 0.00004 -0.47244 D86 -0.00008 0.00000 0.00000 0.00020 0.00020 0.00011 D87 -0.61800 0.00000 0.00000 -0.00041 -0.00041 -0.61842 D88 -2.27930 0.00000 0.00000 -0.00072 -0.00072 -2.28002 D89 1.36009 0.00002 0.00000 0.00151 0.00151 1.36161 D90 0.00028 0.00000 0.00000 -0.00048 -0.00048 -0.00020 D91 0.47267 0.00000 0.00000 -0.00032 -0.00032 0.47235 D92 -0.14525 0.00000 0.00000 -0.00093 -0.00093 -0.14618 D93 -1.80655 -0.00001 0.00000 -0.00124 -0.00124 -1.80779 D94 1.83284 0.00001 0.00000 0.00100 0.00100 1.83384 D95 0.14627 0.00000 0.00000 -0.00090 -0.00090 0.14537 D96 0.61866 0.00000 0.00000 -0.00075 -0.00074 0.61791 D97 0.00074 0.00000 0.00000 -0.00135 -0.00135 -0.00061 D98 -1.66056 -0.00001 0.00000 -0.00166 -0.00166 -1.66222 D99 1.97883 0.00001 0.00000 0.00057 0.00057 1.97941 D100 1.80813 0.00000 0.00000 -0.00183 -0.00183 1.80630 D101 2.28052 0.00000 0.00000 -0.00167 -0.00167 2.27885 D102 1.66261 0.00000 0.00000 -0.00228 -0.00228 1.66032 D103 0.00131 0.00000 0.00000 -0.00259 -0.00259 -0.00129 D104 -2.64249 0.00001 0.00000 -0.00036 -0.00036 -2.64284 D105 -1.83290 -0.00001 0.00000 -0.00083 -0.00083 -1.83373 D106 -1.36051 -0.00001 0.00000 -0.00067 -0.00067 -1.36118 D107 -1.97843 -0.00001 0.00000 -0.00128 -0.00128 -1.97971 D108 2.64346 -0.00002 0.00000 -0.00159 -0.00159 2.64187 D109 -0.00033 0.00000 0.00000 0.00065 0.00065 0.00032 D110 0.95295 0.00000 0.00000 0.00083 0.00083 0.95378 D111 -2.17131 -0.00001 0.00000 0.00033 0.00033 -2.17098 D112 -0.38028 -0.00001 0.00000 0.00062 0.00062 -0.37966 D113 2.77865 -0.00002 0.00000 0.00012 0.00012 2.77876 D114 -3.06305 0.00001 0.00000 -0.00023 -0.00023 -3.06328 D115 0.09587 0.00000 0.00000 -0.00073 -0.00073 0.09514 D116 1.76542 0.00000 0.00000 0.00008 0.00008 1.76550 D117 -1.35884 0.00000 0.00000 -0.00042 -0.00042 -1.35926 D118 1.24075 0.00000 0.00000 0.00038 0.00038 1.24113 D119 -2.72422 0.00000 0.00000 -0.00044 -0.00044 -2.72467 D120 2.33297 0.00000 0.00000 0.00000 0.00000 2.33297 D121 -1.63201 0.00000 0.00000 -0.00082 -0.00082 -1.63282 D122 -2.78617 0.00000 0.00000 0.00061 0.00061 -2.78556 D123 -0.46796 0.00000 0.00000 -0.00021 -0.00021 -0.46817 D124 1.17270 -0.00001 0.00000 0.00077 0.00077 1.17347 D125 -2.79227 -0.00001 0.00000 -0.00005 -0.00005 -2.79232 D126 -1.36699 0.00000 0.00000 0.00079 0.00079 -1.36619 D127 1.75748 0.00001 0.00000 0.00095 0.00095 1.75844 D128 -0.95395 0.00000 0.00000 0.00110 0.00110 -0.95285 D129 2.17052 0.00001 0.00000 0.00126 0.00126 2.17178 D130 3.06342 -0.00001 0.00000 -0.00055 -0.00055 3.06287 D131 -0.09530 0.00000 0.00000 -0.00039 -0.00039 -0.09569 D132 0.37913 0.00001 0.00000 0.00160 0.00160 0.38073 D133 -2.77958 0.00002 0.00000 0.00176 0.00176 -2.77783 D134 -1.76557 0.00000 0.00000 0.00024 0.00024 -1.76534 D135 1.35890 0.00000 0.00000 0.00039 0.00039 1.35929 D136 -1.24111 0.00000 0.00000 0.00034 0.00034 -1.24077 D137 2.72467 0.00000 0.00000 -0.00046 -0.00046 2.72421 D138 -2.33305 0.00000 0.00000 0.00018 0.00018 -2.33288 D139 1.63272 0.00000 0.00000 -0.00062 -0.00062 1.63210 D140 2.78561 0.00000 0.00000 0.00040 0.00040 2.78601 D141 0.46820 0.00000 0.00000 -0.00040 -0.00040 0.46780 D142 -1.17374 0.00001 0.00000 0.00115 0.00115 -1.17260 D143 2.79203 0.00001 0.00000 0.00035 0.00035 2.79238 D144 -1.37313 0.00000 0.00000 0.00098 0.00098 -1.37215 D145 -1.06173 0.00000 0.00000 0.00038 0.00038 -1.06135 D146 -0.15861 0.00000 0.00000 0.00047 0.00047 -0.15814 D147 2.99845 -0.00001 0.00000 0.00002 0.00002 2.99848 D148 1.37297 0.00000 0.00000 -0.00065 -0.00065 1.37232 D149 0.15840 0.00000 0.00000 -0.00007 -0.00007 0.15833 D150 -2.99847 0.00001 0.00000 0.00007 0.00007 -2.99840 D151 0.02308 0.00000 0.00000 0.00010 0.00010 0.02318 D152 -3.09355 0.00000 0.00000 0.00011 0.00011 -3.09344 D153 3.09355 0.00000 0.00000 -0.00010 -0.00010 3.09345 D154 -0.02308 0.00000 0.00000 -0.00009 -0.00009 -0.02317 D155 -1.91302 0.00001 0.00000 0.00167 0.00167 -1.91135 D156 1.25353 0.00001 0.00000 0.00168 0.00168 1.25521 D157 -1.25511 0.00000 0.00000 0.00149 0.00149 -1.25362 D158 1.91145 -0.00001 0.00000 0.00150 0.00149 1.91294 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004936 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-3.649533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428321 -1.151036 0.248573 2 6 0 -2.530137 -0.696570 -0.482236 3 6 0 -2.532434 0.695341 -0.480393 4 6 0 -1.432425 1.151492 0.251887 5 1 0 -3.190047 -1.323170 -1.064872 6 1 0 -1.251710 2.183983 0.515710 7 1 0 -1.244800 -2.183600 0.510233 8 1 0 -3.194409 1.321278 -1.061394 9 6 0 0.185913 0.699732 -1.139508 10 1 0 0.886944 1.343383 -0.632767 11 6 0 0.187123 -0.692453 -1.140764 12 1 0 0.890091 -1.335551 -0.635966 13 6 0 -0.424861 1.135955 -2.411211 14 6 0 -0.422590 -1.127245 -2.413652 15 8 0 -0.562197 -2.214969 -2.872041 16 8 0 -0.566874 2.224258 -2.867473 17 8 0 -0.879227 0.004488 -3.071196 18 6 0 -0.960917 -0.000011 1.043597 19 6 0 -0.337401 -0.000595 2.213287 20 1 0 -0.081954 -0.927520 2.712646 21 1 0 -0.085264 0.925791 2.715323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398077 0.000000 3 C 2.271467 1.391915 0.000000 4 C 2.302534 2.271397 1.397973 0.000000 5 H 2.204188 1.080543 2.201922 3.308632 0.000000 6 H 3.350359 3.305731 2.201937 1.080878 4.307611 7 H 1.080895 2.201895 3.305698 3.350341 2.646749 8 H 3.308687 2.201906 1.080542 2.204115 2.644454 9 C 2.820969 3.123875 2.797117 2.181533 3.936345 10 H 3.515585 3.982526 3.483578 2.489760 4.890713 11 C 2.179499 2.795922 3.123788 2.821798 3.436400 12 H 2.488270 3.482799 3.982763 3.516780 4.102638 13 C 3.648522 3.392828 2.892069 2.847371 3.937789 14 C 2.845963 2.890952 3.392750 3.649316 3.084868 15 O 3.408864 3.448114 4.251084 4.674321 3.311609 16 O 4.673803 4.251469 3.449515 3.410339 4.765988 17 O 3.557753 3.149556 3.150021 3.558726 3.335851 18 C 1.474920 2.296914 2.296895 1.474816 3.341468 19 C 2.524624 3.543772 3.543785 2.524573 4.542370 20 H 2.816793 4.031651 4.339819 3.493050 4.907792 21 H 3.493118 4.339798 4.031668 2.816789 5.383993 6 7 8 9 10 6 H 0.000000 7 H 4.367592 0.000000 8 H 2.646809 4.307569 0.000000 9 C 2.647547 3.616931 3.437877 0.000000 10 H 2.568939 4.276726 4.103858 1.078200 0.000000 11 C 3.617738 2.645697 3.936518 1.392186 2.211885 12 H 4.277942 2.567239 4.891101 2.211741 2.678938 13 C 3.216972 4.497397 3.086543 1.476674 2.219622 14 C 4.498092 3.215745 3.937873 2.309018 3.315182 15 O 5.594914 3.450609 4.765713 3.472293 4.447046 16 O 3.452035 5.594433 3.313794 2.424197 2.807746 17 O 4.213649 4.212838 3.336661 2.312857 3.295138 18 C 2.265625 2.265641 3.341449 2.563358 2.833636 19 C 2.913779 2.913637 4.542398 3.464902 3.377176 20 H 3.984509 2.789368 5.384037 4.190322 4.157831 21 H 2.789613 3.984377 4.907829 3.870964 3.511307 11 12 13 14 15 11 C 0.000000 12 H 1.078221 0.000000 13 C 2.309034 3.314957 0.000000 14 C 1.476834 2.219615 2.263202 0.000000 15 O 2.424222 2.807587 3.385250 1.188593 0.000000 16 O 3.472353 4.446865 1.188589 3.385165 4.439231 17 O 2.312876 3.294926 1.386451 1.386254 2.250813 18 C 2.562987 2.833871 3.676068 3.676006 4.516329 19 C 3.464600 3.377437 4.762917 4.762894 5.551085 20 H 3.869940 3.510636 5.534387 5.141484 5.751251 21 H 4.190742 4.158861 5.142067 5.534901 6.427322 16 17 18 19 20 16 O 0.000000 17 O 2.250877 0.000000 18 C 4.516537 4.115606 0.000000 19 C 5.551283 5.312190 1.325499 0.000000 20 H 6.427020 5.912455 2.102041 1.083422 0.000000 21 H 5.752006 5.912951 2.102034 1.083423 1.853317 21 21 H 0.000000 Stoichiometry C10H8O3 Framework group C1[X(C10H8O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318716 -1.151280 0.392064 2 6 0 0.721210 -0.696387 1.571334 3 6 0 0.721642 0.695527 1.572052 4 6 0 1.319731 1.151254 0.393523 5 1 0 0.220483 -1.322886 2.295451 6 1 0 1.559377 2.183828 0.182200 7 1 0 1.558358 -2.183763 0.180206 8 1 0 0.221281 1.321567 2.296816 9 6 0 -0.250807 0.696215 -1.050581 10 1 0 0.169717 1.339638 -1.806678 11 6 0 -0.250529 -0.695971 -1.050288 12 1 0 0.169379 -1.339300 -1.806836 13 6 0 -1.442892 1.131742 -0.295720 14 6 0 -1.442872 -1.131461 -0.295498 15 8 0 -1.880489 -2.219522 -0.102197 16 8 0 -1.880721 2.219709 -0.102383 17 8 0 -2.043866 0.000066 0.233796 18 6 0 2.052255 0.000084 -0.166210 19 6 0 3.141015 0.000072 -0.922219 20 1 0 3.608190 -0.926596 -1.233405 21 1 0 3.609016 0.926720 -1.232225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3114711 0.8300160 0.6762789 Standard basis: 6-311G(2d,p) (5D, 7F) There are 347 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. 347 basis functions, 558 primitive gaussians, 373 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 790.9592577839 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 790.9432072115 Hartrees. One-electron integrals computed using PRISM. NBasis= 347 RedAO= T NBF= 347 NBsUse= 347 1.00D-06 NBFU= 347 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RwB97XD) = -611.424907067 A.U. after 9 cycles Convg = 0.8038D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007010 -0.000002801 0.000011263 2 6 0.000001661 -0.000003195 0.000003258 3 6 -0.000006761 -0.000002319 -0.000007431 4 6 0.000034914 -0.000003010 -0.000020690 5 1 -0.000002742 0.000000400 0.000008489 6 1 0.000003103 0.000003355 0.000003669 7 1 0.000003707 0.000001727 0.000000005 8 1 -0.000002187 0.000000766 0.000007454 9 6 -0.000024887 0.000019118 0.000015013 10 1 0.000002950 -0.000000988 -0.000006476 11 6 0.000008496 -0.000010526 -0.000005624 12 1 -0.000001925 0.000000442 -0.000005584 13 6 -0.000018660 -0.000008253 -0.000011815 14 6 -0.000001964 -0.000004547 -0.000001947 15 8 -0.000008122 0.000002233 -0.000001228 16 8 -0.000007076 -0.000003546 0.000002399 17 8 -0.000009668 0.000015222 0.000009512 18 6 0.000006884 -0.000004713 0.000008523 19 6 0.000007416 0.000000138 -0.000003332 20 1 0.000011806 0.000000267 -0.000002970 21 1 0.000010065 0.000000229 -0.000002487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034914 RMS 0.000009153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011088 RMS 0.000001730 Search for a saddle point. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01545 0.00105 0.00211 0.00519 0.00579 Eigenvalues --- 0.00590 0.00625 0.00748 0.00751 0.00767 Eigenvalues --- 0.00890 0.00967 0.01161 0.01216 0.01621 Eigenvalues --- 0.01668 0.01840 0.01919 0.02041 0.02237 Eigenvalues --- 0.02349 0.02398 0.02462 0.02700 0.02852 Eigenvalues --- 0.03209 0.03715 0.04551 0.05600 0.07179 Eigenvalues --- 0.08178 0.09275 0.09870 0.10611 0.11979 Eigenvalues --- 0.12284 0.13185 0.14694 0.16418 0.17916 Eigenvalues --- 0.20630 0.22260 0.23070 0.25029 0.25747 Eigenvalues --- 0.26212 0.26597 0.29247 0.32274 0.36379 Eigenvalues --- 0.36574 0.37029 0.37099 0.38227 0.62012 Eigenvalues --- 0.90886 0.92460 Eigenvectors required to have negative eigenvalues: R3 R15 R20 R19 R4 1 0.35125 0.32059 0.24995 0.22072 0.20332 R16 R27 R8 R17 R24 1 0.17931 0.16046 0.15948 0.15808 0.15224 RFO step: Lambda0=4.470510870D-09 Lambda=-1.22867348D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029972 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64198 0.00000 0.00000 -0.00014 -0.00014 2.64185 R2 2.04260 0.00000 0.00000 -0.00002 -0.00002 2.04258 R3 4.11866 0.00000 0.00000 0.00244 0.00244 4.12110 R4 4.70215 0.00000 0.00000 0.00180 0.00180 4.70395 R5 2.78719 0.00000 0.00000 -0.00012 -0.00012 2.78708 R6 2.63034 0.00000 0.00000 0.00002 0.00002 2.63036 R7 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 R8 5.28353 0.00000 0.00000 0.00143 0.00143 5.28495 R9 5.46311 0.00000 0.00000 0.00120 0.00120 5.46431 R10 2.64179 0.00001 0.00000 0.00010 0.00010 2.64189 R11 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 R12 5.28578 0.00000 0.00000 -0.00134 -0.00134 5.28444 R13 5.46522 0.00000 0.00000 -0.00138 -0.00138 5.46384 R14 2.04256 0.00000 0.00000 0.00002 0.00002 2.04258 R15 4.12250 -0.00001 0.00000 -0.00222 -0.00222 4.12028 R16 4.70496 0.00000 0.00000 -0.00163 -0.00163 4.70334 R17 5.38075 0.00000 0.00000 -0.00160 -0.00160 5.37915 R18 2.78700 0.00000 0.00000 0.00012 0.00012 2.78712 R19 5.00314 0.00000 0.00000 -0.00203 -0.00203 5.00111 R20 4.99964 0.00000 0.00000 0.00220 0.00220 5.00184 R21 2.03750 0.00000 0.00000 0.00002 0.00002 2.03752 R22 2.63085 0.00001 0.00000 -0.00002 -0.00002 2.63083 R23 2.79051 0.00000 0.00000 0.00018 0.00018 2.79069 R24 4.84405 0.00000 0.00000 -0.00034 -0.00034 4.84370 R25 2.03754 0.00000 0.00000 -0.00003 -0.00003 2.03752 R26 2.79081 0.00000 0.00000 -0.00019 -0.00019 2.79062 R27 4.84334 0.00000 0.00000 0.00049 0.00049 4.84383 R28 2.24611 0.00000 0.00000 0.00000 0.00000 2.24611 R29 2.62001 -0.00001 0.00000 -0.00024 -0.00024 2.61977 R30 2.24611 0.00000 0.00000 0.00000 0.00000 2.24611 R31 2.61964 0.00001 0.00000 0.00021 0.00021 2.61985 R32 2.50483 0.00000 0.00000 0.00000 0.00000 2.50483 R33 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R34 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A1 2.17837 0.00000 0.00000 0.00017 0.00017 2.17854 A2 2.18045 0.00000 0.00000 -0.00042 -0.00042 2.18002 A3 1.85233 0.00000 0.00000 0.00011 0.00011 1.85244 A4 1.42732 0.00000 0.00000 0.00020 0.00020 1.42753 A5 2.16665 0.00000 0.00000 0.00010 0.00010 2.16674 A6 1.52500 0.00000 0.00000 -0.00070 -0.00070 1.52429 A7 1.90252 0.00000 0.00000 0.00001 0.00001 1.90253 A8 2.18298 0.00000 0.00000 0.00003 0.00003 2.18301 A9 1.29353 0.00000 0.00000 0.00021 0.00021 1.29374 A10 2.18903 0.00000 0.00000 -0.00001 -0.00001 2.18902 A11 1.57124 0.00000 0.00000 -0.00048 -0.00048 1.57076 A12 1.72244 0.00000 0.00000 -0.00048 -0.00048 1.72196 A13 2.05713 0.00000 0.00000 0.00026 0.00026 2.05739 A14 1.56939 0.00000 0.00000 0.00037 0.00037 1.56976 A15 1.90254 0.00000 0.00000 -0.00001 -0.00001 1.90253 A16 2.18901 0.00000 0.00000 0.00002 0.00002 2.18902 A17 1.57045 0.00000 0.00000 0.00048 0.00048 1.57093 A18 1.72163 0.00000 0.00000 0.00048 0.00048 1.72211 A19 2.18303 0.00000 0.00000 -0.00002 -0.00002 2.18300 A20 2.05756 0.00000 0.00000 -0.00027 -0.00027 2.05729 A21 1.57001 0.00000 0.00000 -0.00039 -0.00039 1.56963 A22 2.17864 0.00000 0.00000 -0.00016 -0.00016 2.17848 A23 2.17978 0.00000 0.00000 0.00036 0.00036 2.18015 A24 1.85250 0.00000 0.00000 -0.00009 -0.00009 1.85241 A25 1.42766 0.00000 0.00000 -0.00021 -0.00021 1.42745 A26 1.74603 0.00000 0.00000 0.00007 0.00007 1.74610 A27 2.16681 0.00000 0.00000 -0.00010 -0.00010 2.16671 A28 0.84792 0.00000 0.00000 0.00029 0.00029 0.84821 A29 1.52387 0.00000 0.00000 0.00069 0.00069 1.52456 A30 1.96567 0.00000 0.00000 0.00066 0.00066 1.96633 A31 0.83098 0.00000 0.00000 0.00027 0.00027 0.83125 A32 2.12007 0.00000 0.00000 0.00027 0.00027 2.12034 A33 1.57028 0.00000 0.00000 0.00058 0.00058 1.57086 A34 0.88161 0.00000 0.00000 0.00018 0.00018 0.88179 A35 1.78064 0.00000 0.00000 0.00055 0.00055 1.78118 A36 1.29174 0.00000 0.00000 -0.00002 -0.00002 1.29173 A37 2.16717 0.00000 0.00000 0.00067 0.00067 2.16784 A38 1.71955 0.00000 0.00000 0.00015 0.00015 1.71970 A39 0.89906 0.00000 0.00000 0.00025 0.00025 0.89931 A40 2.21034 0.00000 0.00000 -0.00017 -0.00017 2.21016 A41 2.09131 0.00000 0.00000 -0.00014 -0.00015 2.09117 A42 1.62440 0.00000 0.00000 0.00036 0.00036 1.62476 A43 1.87024 0.00000 0.00000 -0.00011 -0.00011 1.87014 A44 2.25111 0.00000 0.00000 0.00006 0.00006 2.25117 A45 1.78154 0.00000 0.00000 -0.00055 -0.00055 1.78099 A46 1.75328 0.00000 0.00000 -0.00019 -0.00019 1.75310 A47 0.83144 0.00000 0.00000 -0.00029 -0.00029 0.83115 A48 1.57121 0.00000 0.00000 -0.00057 -0.00057 1.57064 A49 2.12055 0.00000 0.00000 -0.00030 -0.00030 2.12025 A50 0.88192 0.00000 0.00000 -0.00020 -0.00020 0.88172 A51 2.16830 0.00000 0.00000 -0.00068 -0.00068 2.16761 A52 1.29173 0.00000 0.00000 0.00001 0.00001 1.29174 A53 1.71982 0.00000 0.00000 -0.00022 -0.00022 1.71960 A54 0.89950 0.00000 0.00000 -0.00028 -0.00028 0.89922 A55 2.21004 0.00000 0.00000 0.00018 0.00018 2.21022 A56 1.87007 0.00000 0.00000 0.00011 0.00011 1.87018 A57 2.09104 0.00000 0.00000 0.00019 0.00019 2.09123 A58 1.62499 0.00000 0.00000 -0.00037 -0.00037 1.62462 A59 2.25130 0.00000 0.00000 -0.00018 -0.00018 2.25113 A60 1.88463 0.00000 0.00000 -0.00024 -0.00024 1.88439 A61 1.52543 0.00000 0.00000 0.00027 0.00027 1.52570 A62 1.88783 0.00000 0.00000 -0.00010 -0.00010 1.88773 A63 1.91103 0.00000 0.00000 0.00024 0.00024 1.91127 A64 2.27902 0.00000 0.00000 -0.00014 -0.00014 2.27888 A65 1.88012 0.00000 0.00000 0.00003 0.00003 1.88015 A66 2.12392 0.00000 0.00000 0.00011 0.00011 2.12403 A67 1.88426 0.00000 0.00000 0.00022 0.00022 1.88449 A68 1.52592 0.00000 0.00000 -0.00035 -0.00035 1.52557 A69 2.27879 0.00000 0.00000 0.00014 0.00014 2.27893 A70 1.88018 0.00000 0.00000 -0.00004 -0.00004 1.88014 A71 2.12409 0.00000 0.00000 -0.00010 -0.00010 2.12399 A72 1.90976 0.00000 0.00000 0.00000 0.00000 1.90976 A73 1.79122 0.00000 0.00000 0.00000 0.00000 1.79122 A74 1.46635 0.00000 0.00000 0.00055 0.00055 1.46690 A75 2.24515 0.00000 0.00000 0.00004 0.00004 2.24520 A76 1.46724 0.00000 0.00000 -0.00053 -0.00053 1.46671 A77 2.24523 0.00000 0.00000 -0.00005 -0.00005 2.24518 A78 2.14268 0.00000 0.00000 0.00002 0.00002 2.14270 A79 2.14273 0.00000 0.00000 -0.00006 -0.00006 2.14268 A80 2.11533 0.00000 0.00000 -0.00001 -0.00001 2.11532 A81 2.11532 0.00000 0.00000 0.00001 0.00001 2.11532 A82 2.05228 0.00000 0.00000 0.00000 0.00000 2.05228 D1 3.00768 0.00000 0.00000 0.00062 0.00062 3.00830 D2 -0.26880 0.00000 0.00000 0.00080 0.00080 -0.26799 D3 -1.63658 0.00000 0.00000 0.00017 0.00017 -1.63641 D4 -1.42800 0.00000 0.00000 0.00070 0.00070 -1.42730 D5 1.57871 0.00000 0.00000 0.00088 0.00088 1.57959 D6 0.21093 0.00000 0.00000 0.00025 0.00025 0.21118 D7 0.28715 0.00000 0.00000 -0.00028 -0.00028 0.28687 D8 -2.98932 0.00000 0.00000 -0.00010 -0.00010 -2.98942 D9 1.92609 0.00000 0.00000 -0.00074 -0.00074 1.92535 D10 -0.44247 0.00000 0.00000 0.00012 0.00012 -0.44234 D11 -1.41063 0.00000 0.00000 0.00068 0.00068 -1.40996 D12 2.64206 0.00000 0.00000 0.00011 0.00011 2.64217 D13 3.11661 0.00000 0.00000 -0.00080 -0.00080 3.11581 D14 2.14844 0.00000 0.00000 -0.00025 -0.00025 2.14819 D15 -0.08206 0.00000 0.00000 -0.00081 -0.00081 -0.08287 D16 1.75126 0.00000 0.00000 -0.00053 -0.00053 1.75073 D17 0.78309 0.00000 0.00000 0.00002 0.00002 0.78312 D18 -1.44740 0.00000 0.00000 -0.00054 -0.00054 -1.44794 D19 -0.00030 0.00000 0.00000 0.00036 0.00036 0.00006 D20 3.00611 0.00000 0.00000 0.00021 0.00021 3.00632 D21 0.82422 0.00000 0.00000 0.00014 0.00014 0.82437 D22 1.32798 0.00000 0.00000 0.00034 0.00034 1.32832 D23 -3.00643 0.00000 0.00000 0.00017 0.00017 -3.00626 D24 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D25 -2.18191 0.00000 0.00000 -0.00004 -0.00004 -2.18195 D26 -1.67815 0.00000 0.00000 0.00016 0.00016 -1.67799 D27 -0.82441 0.00000 0.00000 0.00009 0.00009 -0.82432 D28 2.18200 0.00000 0.00000 -0.00006 -0.00006 2.18194 D29 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D30 0.50387 0.00000 0.00000 0.00007 0.00007 0.50394 D31 -1.32848 0.00000 0.00000 0.00028 0.00028 -1.32820 D32 1.67793 0.00000 0.00000 0.00013 0.00013 1.67806 D33 -0.50396 0.00000 0.00000 0.00007 0.00007 -0.50389 D34 -0.00020 0.00000 0.00000 0.00026 0.00026 0.00006 D35 2.43541 0.00000 0.00000 0.00019 0.00019 2.43559 D36 -0.00023 0.00000 0.00000 0.00026 0.00026 0.00003 D37 2.34588 0.00000 0.00000 -0.00017 -0.00017 2.34571 D38 1.21106 0.00000 0.00000 0.00030 0.00030 1.21135 D39 -1.56167 0.00000 0.00000 -0.00005 -0.00005 -1.56173 D40 2.28588 0.00000 0.00000 0.00002 0.00002 2.28590 D41 -1.65120 0.00000 0.00000 -0.00041 -0.00041 -1.65161 D42 -2.78602 0.00000 0.00000 0.00006 0.00006 -2.78596 D43 1.65954 0.00000 0.00000 -0.00025 -0.00025 1.65929 D44 -2.48430 0.00000 0.00000 -0.00045 -0.00045 -2.48475 D45 -2.74916 0.00000 0.00000 -0.00011 -0.00011 -2.74927 D46 -0.60981 0.00000 0.00000 -0.00030 -0.00030 -0.61011 D47 -0.55211 0.00000 0.00000 -0.00010 -0.00010 -0.55221 D48 1.58724 0.00000 0.00000 -0.00030 -0.00030 1.58694 D49 -3.00867 0.00000 0.00000 0.00058 0.00058 -3.00808 D50 1.42686 0.00000 0.00000 0.00072 0.00072 1.42758 D51 -0.28672 0.00000 0.00000 -0.00024 -0.00024 -0.28696 D52 0.26754 0.00000 0.00000 0.00072 0.00072 0.26826 D53 -1.58013 0.00000 0.00000 0.00086 0.00086 -1.57926 D54 2.98948 0.00000 0.00000 -0.00010 -0.00010 2.98939 D55 -2.43572 0.00000 0.00000 0.00020 0.00020 -2.43552 D56 -2.34564 0.00000 0.00000 -0.00017 -0.00018 -2.34581 D57 -0.00023 0.00000 0.00000 0.00026 0.00026 0.00003 D58 -1.21154 0.00000 0.00000 0.00029 0.00029 -1.21125 D59 1.56175 0.00000 0.00000 -0.00003 -0.00003 1.56172 D60 1.65183 0.00000 0.00000 -0.00041 -0.00041 1.65142 D61 -2.28594 0.00000 0.00000 0.00002 0.00002 -2.28592 D62 2.78592 0.00000 0.00000 0.00006 0.00006 2.78599 D63 2.74930 0.00000 0.00000 -0.00011 -0.00011 2.74919 D64 0.61026 0.00000 0.00000 -0.00029 -0.00029 0.60997 D65 0.55225 0.00000 0.00000 -0.00011 -0.00011 0.55214 D66 -1.58680 0.00000 0.00000 -0.00028 -0.00028 -1.58708 D67 -0.51270 0.00000 0.00000 -0.00012 -0.00012 -0.51283 D68 -2.86264 0.00000 0.00000 -0.00039 -0.00039 -2.86302 D69 -1.72661 0.00000 0.00000 0.00010 0.00010 -1.72651 D70 2.20664 0.00000 0.00000 -0.00016 -0.00016 2.20648 D71 -2.84691 0.00000 0.00000 -0.00048 -0.00048 -2.84739 D72 1.08634 0.00000 0.00000 -0.00074 -0.00074 1.08560 D73 0.44233 0.00000 0.00000 0.00005 0.00005 0.44237 D74 1.40955 0.00000 0.00000 0.00064 0.00064 1.41019 D75 -2.64219 0.00000 0.00000 0.00005 0.00005 -2.64214 D76 -3.11530 0.00000 0.00000 -0.00079 -0.00079 -3.11609 D77 -2.14808 0.00000 0.00000 -0.00019 -0.00019 -2.14827 D78 0.08336 0.00000 0.00000 -0.00078 -0.00078 0.08258 D79 -1.75036 0.00000 0.00000 -0.00054 -0.00054 -1.75091 D80 -0.78314 0.00000 0.00000 0.00006 0.00006 -0.78309 D81 1.44830 0.00000 0.00000 -0.00054 -0.00054 1.44776 D82 -1.00827 0.00000 0.00000 -0.00008 -0.00008 -1.00835 D83 -0.04105 0.00000 0.00000 0.00052 0.00052 -0.04053 D84 2.19040 0.00000 0.00000 -0.00008 -0.00007 2.19032 D85 -0.47244 0.00000 0.00000 0.00008 0.00008 -0.47236 D86 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D87 -0.61842 0.00000 0.00000 0.00034 0.00034 -0.61808 D88 -2.28002 0.00000 0.00000 0.00074 0.00074 -2.27929 D89 1.36161 0.00000 0.00000 -0.00030 -0.00030 1.36130 D90 -0.00020 0.00000 0.00000 0.00027 0.00027 0.00007 D91 0.47235 0.00000 0.00000 0.00007 0.00007 0.47241 D92 -0.14618 0.00000 0.00000 0.00053 0.00053 -0.14565 D93 -1.80779 0.00000 0.00000 0.00093 0.00093 -1.80686 D94 1.83384 0.00000 0.00000 -0.00011 -0.00011 1.83373 D95 0.14537 0.00000 0.00000 0.00053 0.00053 0.14589 D96 0.61791 0.00000 0.00000 0.00032 0.00032 0.61824 D97 -0.00061 0.00000 0.00000 0.00079 0.00079 0.00017 D98 -1.66222 0.00000 0.00000 0.00119 0.00119 -1.66103 D99 1.97941 0.00000 0.00000 0.00015 0.00015 1.97955 D100 1.80630 0.00000 0.00000 0.00091 0.00091 1.80721 D101 2.27885 0.00000 0.00000 0.00071 0.00071 2.27956 D102 1.66032 0.00000 0.00000 0.00117 0.00117 1.66150 D103 -0.00129 0.00000 0.00000 0.00158 0.00158 0.00029 D104 -2.64284 0.00000 0.00000 0.00053 0.00053 -2.64231 D105 -1.83373 0.00000 0.00000 0.00000 0.00000 -1.83373 D106 -1.36118 0.00000 0.00000 -0.00021 -0.00021 -1.36138 D107 -1.97971 0.00000 0.00000 0.00026 0.00026 -1.97945 D108 2.64187 0.00000 0.00000 0.00066 0.00066 2.64253 D109 0.00032 0.00000 0.00000 -0.00038 -0.00038 -0.00007 D110 0.95378 0.00000 0.00000 -0.00053 -0.00053 0.95325 D111 -2.17098 0.00000 0.00000 -0.00045 -0.00045 -2.17143 D112 -0.37966 0.00000 0.00000 -0.00059 -0.00059 -0.38025 D113 2.77876 0.00000 0.00000 -0.00051 -0.00051 2.77826 D114 -3.06328 0.00000 0.00000 0.00027 0.00027 -3.06302 D115 0.09514 0.00000 0.00000 0.00034 0.00034 0.09549 D116 1.76550 0.00000 0.00000 -0.00007 -0.00007 1.76543 D117 -1.35926 0.00000 0.00000 0.00001 0.00001 -1.35925 D118 1.24113 0.00000 0.00000 -0.00022 -0.00022 1.24091 D119 -2.72467 0.00000 0.00000 0.00027 0.00027 -2.72439 D120 2.33297 0.00000 0.00000 -0.00006 -0.00006 2.33291 D121 -1.63282 0.00000 0.00000 0.00043 0.00043 -1.63239 D122 -2.78556 0.00000 0.00000 -0.00031 -0.00031 -2.78586 D123 -0.46817 0.00000 0.00000 0.00019 0.00019 -0.46798 D124 1.17347 0.00000 0.00000 -0.00055 -0.00055 1.17292 D125 -2.79232 0.00000 0.00000 -0.00006 -0.00006 -2.79238 D126 -1.36619 0.00000 0.00000 -0.00040 -0.00040 -1.36660 D127 1.75844 0.00000 0.00000 -0.00032 -0.00032 1.75811 D128 -0.95285 0.00000 0.00000 -0.00062 -0.00062 -0.95346 D129 2.17178 0.00000 0.00000 -0.00054 -0.00054 2.17125 D130 3.06287 0.00000 0.00000 0.00023 0.00023 3.06310 D131 -0.09569 0.00000 0.00000 0.00031 0.00031 -0.09537 D132 0.38073 0.00000 0.00000 -0.00072 -0.00072 0.38001 D133 -2.77783 0.00000 0.00000 -0.00064 -0.00064 -2.77847 D134 -1.76534 0.00000 0.00000 -0.00011 -0.00011 -1.76545 D135 1.35929 0.00000 0.00000 -0.00003 -0.00003 1.35926 D136 -1.24077 0.00000 0.00000 -0.00021 -0.00021 -1.24098 D137 2.72421 0.00000 0.00000 0.00029 0.00029 2.72450 D138 -2.33288 0.00000 0.00000 -0.00005 -0.00005 -2.33293 D139 1.63210 0.00000 0.00000 0.00045 0.00045 1.63255 D140 2.78601 0.00000 0.00000 -0.00028 -0.00028 2.78573 D141 0.46780 0.00000 0.00000 0.00022 0.00022 0.46803 D142 -1.17260 0.00000 0.00000 -0.00057 -0.00057 -1.17316 D143 2.79238 0.00000 0.00000 -0.00006 -0.00006 2.79232 D144 -1.37215 0.00000 0.00000 -0.00016 -0.00016 -1.37231 D145 -1.06135 0.00000 0.00000 0.00013 0.00014 -1.06122 D146 -0.15814 0.00000 0.00000 -0.00014 -0.00014 -0.15828 D147 2.99848 0.00000 0.00000 -0.00007 -0.00007 2.99841 D148 1.37232 0.00000 0.00000 -0.00004 -0.00004 1.37227 D149 0.15833 0.00000 0.00000 -0.00009 -0.00009 0.15824 D150 -2.99840 0.00000 0.00000 -0.00002 -0.00002 -2.99842 D151 0.02318 0.00000 0.00000 0.00000 0.00000 0.02318 D152 -3.09344 0.00000 0.00000 -0.00001 -0.00001 -3.09345 D153 3.09345 0.00000 0.00000 -0.00001 -0.00001 3.09344 D154 -0.02317 0.00000 0.00000 -0.00001 -0.00001 -0.02319 D155 -1.91135 0.00000 0.00000 -0.00096 -0.00096 -1.91231 D156 1.25521 0.00000 0.00000 -0.00096 -0.00096 1.25425 D157 -1.25362 0.00000 0.00000 -0.00098 -0.00098 -1.25460 D158 1.91294 0.00000 0.00000 -0.00098 -0.00099 1.91196 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001553 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-5.919838D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3981 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0809 -DE/DX = 0.0 ! ! R3 R(1,11) 2.1795 -DE/DX = 0.0 ! ! R4 R(1,12) 2.4883 -DE/DX = 0.0 ! ! R5 R(1,18) 1.4749 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0805 -DE/DX = 0.0 ! ! R8 R(2,11) 2.7959 -DE/DX = 0.0 ! ! R9 R(2,14) 2.891 -DE/DX = 0.0 ! ! R10 R(3,4) 1.398 -DE/DX = 0.0 ! ! R11 R(3,8) 1.0805 -DE/DX = 0.0 ! ! R12 R(3,9) 2.7971 -DE/DX = 0.0 ! ! R13 R(3,13) 2.8921 -DE/DX = 0.0 ! ! R14 R(4,6) 1.0809 -DE/DX = 0.0 ! ! R15 R(4,9) 2.1815 -DE/DX = 0.0 ! ! R16 R(4,10) 2.4898 -DE/DX = 0.0 ! ! R17 R(4,13) 2.8474 -DE/DX = 0.0 ! ! R18 R(4,18) 1.4748 -DE/DX = 0.0 ! ! R19 R(6,9) 2.6475 -DE/DX = 0.0 ! ! R20 R(7,11) 2.6457 -DE/DX = 0.0 ! ! R21 R(9,10) 1.0782 -DE/DX = 0.0 ! ! R22 R(9,11) 1.3922 -DE/DX = 0.0 ! ! R23 R(9,13) 1.4767 -DE/DX = 0.0 ! ! R24 R(9,18) 2.5634 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0782 -DE/DX = 0.0 ! ! R26 R(11,14) 1.4768 -DE/DX = 0.0 ! ! R27 R(11,18) 2.563 -DE/DX = 0.0 ! ! R28 R(13,16) 1.1886 -DE/DX = 0.0 ! ! R29 R(13,17) 1.3865 -DE/DX = 0.0 ! ! R30 R(14,15) 1.1886 -DE/DX = 0.0 ! ! R31 R(14,17) 1.3863 -DE/DX = 0.0 ! ! R32 R(18,19) 1.3255 -DE/DX = 0.0 ! ! R33 R(19,20) 1.0834 -DE/DX = 0.0 ! ! R34 R(19,21) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,7) 124.8114 -DE/DX = 0.0 ! ! A2 A(2,1,12) 124.9304 -DE/DX = 0.0 ! ! A3 A(2,1,18) 106.1308 -DE/DX = 0.0 ! ! A4 A(7,1,12) 81.7797 -DE/DX = 0.0 ! ! A5 A(7,1,18) 124.1396 -DE/DX = 0.0 ! ! A6 A(12,1,18) 87.3759 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0063 -DE/DX = 0.0 ! ! A8 A(1,2,5) 125.0757 -DE/DX = 0.0 ! ! A9 A(1,2,14) 74.1136 -DE/DX = 0.0 ! ! A10 A(3,2,5) 125.4223 -DE/DX = 0.0 ! ! A11 A(3,2,11) 90.0254 -DE/DX = 0.0 ! ! A12 A(3,2,14) 98.6884 -DE/DX = 0.0 ! ! A13 A(5,2,11) 117.8651 -DE/DX = 0.0 ! ! A14 A(5,2,14) 89.9196 -DE/DX = 0.0 ! ! A15 A(2,3,4) 109.0073 -DE/DX = 0.0 ! ! A16 A(2,3,8) 125.4208 -DE/DX = 0.0 ! ! A17 A(2,3,9) 89.9802 -DE/DX = 0.0 ! ! A18 A(2,3,13) 98.6423 -DE/DX = 0.0 ! ! A19 A(4,3,8) 125.0782 -DE/DX = 0.0 ! ! A20 A(8,3,9) 117.8895 -DE/DX = 0.0 ! ! A21 A(8,3,13) 89.9552 -DE/DX = 0.0 ! ! A22 A(3,4,6) 124.8269 -DE/DX = 0.0 ! ! A23 A(3,4,10) 124.8924 -DE/DX = 0.0 ! ! A24 A(3,4,18) 106.1406 -DE/DX = 0.0 ! ! A25 A(6,4,10) 81.799 -DE/DX = 0.0 ! ! A26 A(6,4,13) 100.04 -DE/DX = 0.0 ! ! A27 A(6,4,18) 124.1488 -DE/DX = 0.0 ! ! A28 A(10,4,13) 48.5824 -DE/DX = 0.0 ! ! A29 A(10,4,18) 87.3113 -DE/DX = 0.0 ! ! A30 A(13,4,18) 112.6243 -DE/DX = 0.0 ! ! A31 A(3,9,6) 47.6118 -DE/DX = 0.0 ! ! A32 A(3,9,10) 121.4709 -DE/DX = 0.0 ! ! A33 A(3,9,11) 89.9706 -DE/DX = 0.0 ! ! A34 A(3,9,18) 50.5126 -DE/DX = 0.0 ! ! A35 A(4,9,11) 102.023 -DE/DX = 0.0 ! ! A36 A(6,9,10) 74.0114 -DE/DX = 0.0 ! ! A37 A(6,9,11) 124.1699 -DE/DX = 0.0 ! ! A38 A(6,9,13) 98.523 -DE/DX = 0.0 ! ! A39 A(6,9,18) 51.5123 -DE/DX = 0.0 ! ! A40 A(10,9,11) 126.6429 -DE/DX = 0.0 ! ! A41 A(10,9,13) 119.8234 -DE/DX = 0.0 ! ! A42 A(10,9,18) 93.0714 -DE/DX = 0.0 ! ! A43 A(11,9,13) 107.157 -DE/DX = 0.0 ! ! A44 A(13,9,18) 128.979 -DE/DX = 0.0 ! ! A45 A(1,11,9) 102.0748 -DE/DX = 0.0 ! ! A46 A(1,11,14) 100.4557 -DE/DX = 0.0 ! ! A47 A(2,11,7) 47.6383 -DE/DX = 0.0 ! ! A48 A(2,11,9) 90.0238 -DE/DX = 0.0 ! ! A49 A(2,11,12) 121.4986 -DE/DX = 0.0 ! ! A50 A(2,11,18) 50.5305 -DE/DX = 0.0 ! ! A51 A(7,11,9) 124.2343 -DE/DX = 0.0 ! ! A52 A(7,11,12) 74.0108 -DE/DX = 0.0 ! ! A53 A(7,11,14) 98.5386 -DE/DX = 0.0 ! ! A54 A(7,11,18) 51.5373 -DE/DX = 0.0 ! ! A55 A(9,11,12) 126.6259 -DE/DX = 0.0 ! ! A56 A(9,11,14) 107.1471 -DE/DX = 0.0 ! ! A57 A(12,11,14) 119.8078 -DE/DX = 0.0 ! ! A58 A(12,11,18) 93.1049 -DE/DX = 0.0 ! ! A59 A(14,11,18) 128.9902 -DE/DX = 0.0 ! ! A60 A(3,13,16) 107.9813 -DE/DX = 0.0 ! ! A61 A(3,13,17) 87.4008 -DE/DX = 0.0 ! ! A62 A(4,13,16) 108.1647 -DE/DX = 0.0 ! ! A63 A(4,13,17) 109.4938 -DE/DX = 0.0 ! ! A64 A(9,13,16) 130.5784 -DE/DX = 0.0 ! ! A65 A(9,13,17) 107.7232 -DE/DX = 0.0 ! ! A66 A(16,13,17) 121.6915 -DE/DX = 0.0 ! ! A67 A(2,14,15) 107.9602 -DE/DX = 0.0 ! ! A68 A(2,14,17) 87.4286 -DE/DX = 0.0 ! ! A69 A(11,14,15) 130.5653 -DE/DX = 0.0 ! ! A70 A(11,14,17) 107.7262 -DE/DX = 0.0 ! ! A71 A(15,14,17) 121.7015 -DE/DX = 0.0 ! ! A72 A(13,17,14) 109.421 -DE/DX = 0.0 ! ! A73 A(1,18,4) 102.6292 -DE/DX = 0.0 ! ! A74 A(1,18,9) 84.0157 -DE/DX = 0.0 ! ! A75 A(1,18,19) 128.6378 -DE/DX = 0.0 ! ! A76 A(4,18,11) 84.0669 -DE/DX = 0.0 ! ! A77 A(4,18,19) 128.6419 -DE/DX = 0.0 ! ! A78 A(9,18,19) 122.7663 -DE/DX = 0.0 ! ! A79 A(11,18,19) 122.7697 -DE/DX = 0.0 ! ! A80 A(18,19,20) 121.1993 -DE/DX = 0.0 ! ! A81 A(18,19,21) 121.1987 -DE/DX = 0.0 ! ! A82 A(20,19,21) 117.5872 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 172.3272 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -15.4008 -DE/DX = 0.0 ! ! D3 D(7,1,2,14) -93.7689 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -81.8185 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) 90.4536 -DE/DX = 0.0 ! ! D6 D(12,1,2,14) 12.0855 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 16.4527 -DE/DX = 0.0 ! ! D8 D(18,1,2,5) -171.2753 -DE/DX = 0.0 ! ! D9 D(18,1,2,14) 110.3566 -DE/DX = 0.0 ! ! D10 D(2,1,18,4) -25.3515 -DE/DX = 0.0 ! ! D11 D(2,1,18,9) -80.8234 -DE/DX = 0.0 ! ! D12 D(2,1,18,19) 151.3786 -DE/DX = 0.0 ! ! D13 D(7,1,18,4) 178.5684 -DE/DX = 0.0 ! ! D14 D(7,1,18,9) 123.0965 -DE/DX = 0.0 ! ! D15 D(7,1,18,19) -4.7015 -DE/DX = 0.0 ! ! D16 D(12,1,18,4) 100.3398 -DE/DX = 0.0 ! ! D17 D(12,1,18,9) 44.8679 -DE/DX = 0.0 ! ! D18 D(12,1,18,19) -82.9301 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -0.0169 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) 172.2375 -DE/DX = 0.0 ! ! D21 D(1,2,3,9) 47.2246 -DE/DX = 0.0 ! ! D22 D(1,2,3,13) 76.0878 -DE/DX = 0.0 ! ! D23 D(5,2,3,4) -172.2556 -DE/DX = 0.0 ! ! D24 D(5,2,3,8) -0.0012 -DE/DX = 0.0 ! ! D25 D(5,2,3,9) -125.0141 -DE/DX = 0.0 ! ! D26 D(5,2,3,13) -96.151 -DE/DX = 0.0 ! ! D27 D(11,2,3,4) -47.235 -DE/DX = 0.0 ! ! D28 D(11,2,3,8) 125.0194 -DE/DX = 0.0 ! ! D29 D(11,2,3,9) 0.0064 -DE/DX = 0.0 ! ! D30 D(11,2,3,13) 28.8696 -DE/DX = 0.0 ! ! D31 D(14,2,3,4) -76.1163 -DE/DX = 0.0 ! ! D32 D(14,2,3,8) 96.1382 -DE/DX = 0.0 ! ! D33 D(14,2,3,9) -28.8748 -DE/DX = 0.0 ! ! D34 D(14,2,3,13) -0.0116 -DE/DX = 0.0 ! ! D35 D(3,2,11,7) 139.5384 -DE/DX = 0.0 ! ! D36 D(3,2,11,9) -0.0129 -DE/DX = 0.0 ! ! D37 D(3,2,11,12) 134.4092 -DE/DX = 0.0 ! ! D38 D(3,2,11,18) 69.3884 -DE/DX = 0.0 ! ! D39 D(5,2,11,7) -89.4773 -DE/DX = 0.0 ! ! D40 D(5,2,11,9) 130.9713 -DE/DX = 0.0 ! ! D41 D(5,2,11,12) -94.6066 -DE/DX = 0.0 ! ! D42 D(5,2,11,18) -159.6274 -DE/DX = 0.0 ! ! D43 D(1,2,14,15) 95.0845 -DE/DX = 0.0 ! ! D44 D(1,2,14,17) -142.3399 -DE/DX = 0.0 ! ! D45 D(3,2,14,15) -157.5152 -DE/DX = 0.0 ! ! D46 D(3,2,14,17) -34.9396 -DE/DX = 0.0 ! ! D47 D(5,2,14,15) -31.6336 -DE/DX = 0.0 ! ! D48 D(5,2,14,17) 90.942 -DE/DX = 0.0 ! ! D49 D(2,3,4,6) -172.3839 -DE/DX = 0.0 ! ! D50 D(2,3,4,10) 81.7528 -DE/DX = 0.0 ! ! D51 D(2,3,4,18) -16.4279 -DE/DX = 0.0 ! ! D52 D(8,3,4,6) 15.3287 -DE/DX = 0.0 ! ! D53 D(8,3,4,10) -90.5345 -DE/DX = 0.0 ! ! D54 D(8,3,4,18) 171.2848 -DE/DX = 0.0 ! ! D55 D(2,3,9,6) -139.5564 -DE/DX = 0.0 ! ! D56 D(2,3,9,10) -134.3952 -DE/DX = 0.0 ! ! D57 D(2,3,9,11) -0.0129 -DE/DX = 0.0 ! ! D58 D(2,3,9,18) -69.4164 -DE/DX = 0.0 ! ! D59 D(8,3,9,6) 89.4816 -DE/DX = 0.0 ! ! D60 D(8,3,9,10) 94.6428 -DE/DX = 0.0 ! ! D61 D(8,3,9,11) -130.975 -DE/DX = 0.0 ! ! D62 D(8,3,9,18) 159.6216 -DE/DX = 0.0 ! ! D63 D(2,3,13,16) 157.5234 -DE/DX = 0.0 ! ! D64 D(2,3,13,17) 34.9652 -DE/DX = 0.0 ! ! D65 D(8,3,13,16) 31.6416 -DE/DX = 0.0 ! ! D66 D(8,3,13,17) -90.9167 -DE/DX = 0.0 ! ! D67 D(6,4,13,16) -29.3758 -DE/DX = 0.0 ! ! D68 D(6,4,13,17) -164.0171 -DE/DX = 0.0 ! ! D69 D(10,4,13,16) -98.9276 -DE/DX = 0.0 ! ! D70 D(10,4,13,17) 126.431 -DE/DX = 0.0 ! ! D71 D(18,4,13,16) -163.1157 -DE/DX = 0.0 ! ! D72 D(18,4,13,17) 62.2429 -DE/DX = 0.0 ! ! D73 D(3,4,18,1) 25.3435 -DE/DX = 0.0 ! ! D74 D(3,4,18,11) 80.7613 -DE/DX = 0.0 ! ! D75 D(3,4,18,19) -151.3864 -DE/DX = 0.0 ! ! D76 D(6,4,18,1) -178.4936 -DE/DX = 0.0 ! ! D77 D(6,4,18,11) -123.0759 -DE/DX = 0.0 ! ! D78 D(6,4,18,19) 4.7764 -DE/DX = 0.0 ! ! D79 D(10,4,18,1) -100.2885 -DE/DX = 0.0 ! ! D80 D(10,4,18,11) -44.8707 -DE/DX = 0.0 ! ! D81 D(10,4,18,19) 82.9816 -DE/DX = 0.0 ! ! D82 D(13,4,18,1) -57.7696 -DE/DX = 0.0 ! ! D83 D(13,4,18,11) -2.3519 -DE/DX = 0.0 ! ! D84 D(13,4,18,19) 125.5005 -DE/DX = 0.0 ! ! D85 D(3,9,11,1) -27.0686 -DE/DX = 0.0 ! ! D86 D(3,9,11,2) 0.0064 -DE/DX = 0.0 ! ! D87 D(3,9,11,7) -35.4326 -DE/DX = 0.0 ! ! D88 D(3,9,11,12) -130.6358 -DE/DX = 0.0 ! ! D89 D(3,9,11,14) 78.0143 -DE/DX = 0.0 ! ! D90 D(4,9,11,1) -0.0116 -DE/DX = 0.0 ! ! D91 D(4,9,11,2) 27.0634 -DE/DX = 0.0 ! ! D92 D(4,9,11,7) -8.3756 -DE/DX = 0.0 ! ! D93 D(4,9,11,12) -103.5788 -DE/DX = 0.0 ! ! D94 D(4,9,11,14) 105.0713 -DE/DX = 0.0 ! ! D95 D(6,9,11,1) 8.3288 -DE/DX = 0.0 ! ! D96 D(6,9,11,2) 35.4039 -DE/DX = 0.0 ! ! D97 D(6,9,11,7) -0.0352 -DE/DX = 0.0 ! ! D98 D(6,9,11,12) -95.2383 -DE/DX = 0.0 ! ! D99 D(6,9,11,14) 113.4117 -DE/DX = 0.0 ! ! D100 D(10,9,11,1) 103.4935 -DE/DX = 0.0 ! ! D101 D(10,9,11,2) 130.5685 -DE/DX = 0.0 ! ! D102 D(10,9,11,7) 95.1295 -DE/DX = 0.0 ! ! D103 D(10,9,11,12) -0.0737 -DE/DX = 0.0 ! ! D104 D(10,9,11,14) -151.4236 -DE/DX = 0.0 ! ! D105 D(13,9,11,1) -105.0648 -DE/DX = 0.0 ! ! D106 D(13,9,11,2) -77.9897 -DE/DX = 0.0 ! ! D107 D(13,9,11,7) -113.4288 -DE/DX = 0.0 ! ! D108 D(13,9,11,12) 151.3681 -DE/DX = 0.0 ! ! D109 D(13,9,11,14) 0.0181 -DE/DX = 0.0 ! ! D110 D(6,9,13,16) 54.6476 -DE/DX = 0.0 ! ! D111 D(6,9,13,17) -124.388 -DE/DX = 0.0 ! ! D112 D(10,9,13,16) -21.753 -DE/DX = 0.0 ! ! D113 D(10,9,13,17) 159.2114 -DE/DX = 0.0 ! ! D114 D(11,9,13,16) -175.5131 -DE/DX = 0.0 ! ! D115 D(11,9,13,17) 5.4513 -DE/DX = 0.0 ! ! D116 D(18,9,13,16) 101.1559 -DE/DX = 0.0 ! ! D117 D(18,9,13,17) -77.8797 -DE/DX = 0.0 ! ! D118 D(3,9,18,1) 71.1113 -DE/DX = 0.0 ! ! D119 D(3,9,18,19) -156.1119 -DE/DX = 0.0 ! ! D120 D(6,9,18,1) 133.6694 -DE/DX = 0.0 ! ! D121 D(6,9,18,19) -93.5538 -DE/DX = 0.0 ! ! D122 D(10,9,18,1) -159.6008 -DE/DX = 0.0 ! ! D123 D(10,9,18,19) -26.824 -DE/DX = 0.0 ! ! D124 D(13,9,18,1) 67.2352 -DE/DX = 0.0 ! ! D125 D(13,9,18,19) -159.9881 -DE/DX = 0.0 ! ! D126 D(1,11,14,15) -78.277 -DE/DX = 0.0 ! ! D127 D(1,11,14,17) 100.751 -DE/DX = 0.0 ! ! D128 D(7,11,14,15) -54.5941 -DE/DX = 0.0 ! ! D129 D(7,11,14,17) 124.434 -DE/DX = 0.0 ! ! D130 D(9,11,14,15) 175.4894 -DE/DX = 0.0 ! ! D131 D(9,11,14,17) -5.4825 -DE/DX = 0.0 ! ! D132 D(12,11,14,15) 21.8142 -DE/DX = 0.0 ! ! D133 D(12,11,14,17) -159.1577 -DE/DX = 0.0 ! ! D134 D(18,11,14,15) -101.1465 -DE/DX = 0.0 ! ! D135 D(18,11,14,17) 77.8816 -DE/DX = 0.0 ! ! D136 D(2,11,18,4) -71.0907 -DE/DX = 0.0 ! ! D137 D(2,11,18,19) 156.0857 -DE/DX = 0.0 ! ! D138 D(7,11,18,4) -133.664 -DE/DX = 0.0 ! ! D139 D(7,11,18,19) 93.5124 -DE/DX = 0.0 ! ! D140 D(12,11,18,4) 159.6267 -DE/DX = 0.0 ! ! D141 D(12,11,18,19) 26.8031 -DE/DX = 0.0 ! ! D142 D(14,11,18,4) -67.1849 -DE/DX = 0.0 ! ! D143 D(14,11,18,19) 159.9916 -DE/DX = 0.0 ! ! D144 D(3,13,17,14) -78.6181 -DE/DX = 0.0 ! ! D145 D(4,13,17,14) -60.811 -DE/DX = 0.0 ! ! D146 D(9,13,17,14) -9.0607 -DE/DX = 0.0 ! ! D147 D(16,13,17,14) 171.8002 -DE/DX = 0.0 ! ! D148 D(2,14,17,13) 78.6279 -DE/DX = 0.0 ! ! D149 D(11,14,17,13) 9.0719 -DE/DX = 0.0 ! ! D150 D(15,14,17,13) -171.7959 -DE/DX = 0.0 ! ! D151 D(1,18,19,20) 1.328 -DE/DX = 0.0 ! ! D152 D(1,18,19,21) -177.2413 -DE/DX = 0.0 ! ! D153 D(4,18,19,20) 177.2416 -DE/DX = 0.0 ! ! D154 D(4,18,19,21) -1.3277 -DE/DX = 0.0 ! ! D155 D(9,18,19,20) -109.5123 -DE/DX = 0.0 ! ! D156 D(9,18,19,21) 71.9184 -DE/DX = 0.0 ! ! D157 D(11,18,19,20) -71.8272 -DE/DX = 0.0 ! ! D158 D(11,18,19,21) 109.6035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428321 -1.151036 0.248573 2 6 0 -2.530137 -0.696570 -0.482236 3 6 0 -2.532434 0.695341 -0.480393 4 6 0 -1.432425 1.151492 0.251887 5 1 0 -3.190047 -1.323170 -1.064872 6 1 0 -1.251710 2.183983 0.515710 7 1 0 -1.244800 -2.183600 0.510233 8 1 0 -3.194409 1.321278 -1.061394 9 6 0 0.185913 0.699732 -1.139508 10 1 0 0.886944 1.343383 -0.632767 11 6 0 0.187123 -0.692453 -1.140764 12 1 0 0.890091 -1.335551 -0.635966 13 6 0 -0.424861 1.135955 -2.411211 14 6 0 -0.422590 -1.127245 -2.413652 15 8 0 -0.562197 -2.214969 -2.872041 16 8 0 -0.566874 2.224258 -2.867473 17 8 0 -0.879227 0.004488 -3.071196 18 6 0 -0.960917 -0.000011 1.043597 19 6 0 -0.337401 -0.000595 2.213287 20 1 0 -0.081954 -0.927520 2.712646 21 1 0 -0.085264 0.925791 2.715323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398077 0.000000 3 C 2.271467 1.391915 0.000000 4 C 2.302534 2.271397 1.397973 0.000000 5 H 2.204188 1.080543 2.201922 3.308632 0.000000 6 H 3.350359 3.305731 2.201937 1.080878 4.307611 7 H 1.080895 2.201895 3.305698 3.350341 2.646749 8 H 3.308687 2.201906 1.080542 2.204115 2.644454 9 C 2.820969 3.123875 2.797117 2.181533 3.936345 10 H 3.515585 3.982526 3.483578 2.489760 4.890713 11 C 2.179499 2.795922 3.123788 2.821798 3.436400 12 H 2.488270 3.482799 3.982763 3.516780 4.102638 13 C 3.648522 3.392828 2.892069 2.847371 3.937789 14 C 2.845963 2.890952 3.392750 3.649316 3.084868 15 O 3.408864 3.448114 4.251084 4.674321 3.311609 16 O 4.673803 4.251469 3.449515 3.410339 4.765988 17 O 3.557753 3.149556 3.150021 3.558726 3.335851 18 C 1.474920 2.296914 2.296895 1.474816 3.341468 19 C 2.524624 3.543772 3.543785 2.524573 4.542370 20 H 2.816793 4.031651 4.339819 3.493050 4.907792 21 H 3.493118 4.339798 4.031668 2.816789 5.383993 6 7 8 9 10 6 H 0.000000 7 H 4.367592 0.000000 8 H 2.646809 4.307569 0.000000 9 C 2.647547 3.616931 3.437877 0.000000 10 H 2.568939 4.276726 4.103858 1.078200 0.000000 11 C 3.617738 2.645697 3.936518 1.392186 2.211885 12 H 4.277942 2.567239 4.891101 2.211741 2.678938 13 C 3.216972 4.497397 3.086543 1.476674 2.219622 14 C 4.498092 3.215745 3.937873 2.309018 3.315182 15 O 5.594914 3.450609 4.765713 3.472293 4.447046 16 O 3.452035 5.594433 3.313794 2.424197 2.807746 17 O 4.213649 4.212838 3.336661 2.312857 3.295138 18 C 2.265625 2.265641 3.341449 2.563358 2.833636 19 C 2.913779 2.913637 4.542398 3.464902 3.377176 20 H 3.984509 2.789368 5.384037 4.190322 4.157831 21 H 2.789613 3.984377 4.907829 3.870964 3.511307 11 12 13 14 15 11 C 0.000000 12 H 1.078221 0.000000 13 C 2.309034 3.314957 0.000000 14 C 1.476834 2.219615 2.263202 0.000000 15 O 2.424222 2.807587 3.385250 1.188593 0.000000 16 O 3.472353 4.446865 1.188589 3.385165 4.439231 17 O 2.312876 3.294926 1.386451 1.386254 2.250813 18 C 2.562987 2.833871 3.676068 3.676006 4.516329 19 C 3.464600 3.377437 4.762917 4.762894 5.551085 20 H 3.869940 3.510636 5.534387 5.141484 5.751251 21 H 4.190742 4.158861 5.142067 5.534901 6.427322 16 17 18 19 20 16 O 0.000000 17 O 2.250877 0.000000 18 C 4.516537 4.115606 0.000000 19 C 5.551283 5.312190 1.325499 0.000000 20 H 6.427020 5.912455 2.102041 1.083422 0.000000 21 H 5.752006 5.912951 2.102034 1.083423 1.853317 21 21 H 0.000000 Stoichiometry C10H8O3 Framework group C1[X(C10H8O3)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318716 -1.151280 0.392064 2 6 0 0.721210 -0.696387 1.571334 3 6 0 0.721642 0.695527 1.572052 4 6 0 1.319731 1.151254 0.393523 5 1 0 0.220483 -1.322886 2.295451 6 1 0 1.559377 2.183828 0.182200 7 1 0 1.558358 -2.183763 0.180206 8 1 0 0.221281 1.321567 2.296816 9 6 0 -0.250807 0.696215 -1.050581 10 1 0 0.169717 1.339638 -1.806678 11 6 0 -0.250529 -0.695971 -1.050288 12 1 0 0.169379 -1.339300 -1.806836 13 6 0 -1.442892 1.131742 -0.295720 14 6 0 -1.442872 -1.131461 -0.295498 15 8 0 -1.880489 -2.219522 -0.102197 16 8 0 -1.880721 2.219709 -0.102383 17 8 0 -2.043866 0.000066 0.233796 18 6 0 2.052255 0.000084 -0.166210 19 6 0 3.141015 0.000072 -0.922219 20 1 0 3.608190 -0.926596 -1.233405 21 1 0 3.609016 0.926720 -1.232225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3114711 0.8300160 0.6762789 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.30624 -19.24174 -19.24172 -10.42492 -10.42489 Alpha occ. eigenvalues -- -10.33239 -10.33236 -10.32719 -10.32602 -10.32542 Alpha occ. eigenvalues -- -10.31364 -10.31273 -10.31214 -1.24058 -1.17227 Alpha occ. eigenvalues -- -1.13219 -1.01715 -0.92590 -0.88989 -0.84425 Alpha occ. eigenvalues -- -0.78429 -0.76907 -0.72106 -0.67367 -0.66309 Alpha occ. eigenvalues -- -0.66060 -0.62091 -0.59957 -0.58468 -0.55553 Alpha occ. eigenvalues -- -0.55141 -0.53705 -0.52226 -0.52163 -0.50508 Alpha occ. eigenvalues -- -0.49667 -0.49663 -0.49462 -0.48530 -0.45151 Alpha occ. eigenvalues -- -0.40996 -0.39304 -0.36513 -0.36477 -0.34664 Alpha occ. eigenvalues -- -0.34148 Alpha virt. eigenvalues -- -0.01970 0.00059 0.07651 0.10701 0.11698 Alpha virt. eigenvalues -- 0.12705 0.13668 0.14304 0.15965 0.16825 Alpha virt. eigenvalues -- 0.17406 0.17576 0.19002 0.22336 0.22503 Alpha virt. eigenvalues -- 0.25519 0.25789 0.28380 0.28716 0.29902 Alpha virt. eigenvalues -- 0.33229 0.33856 0.34045 0.34952 0.36469 Alpha virt. eigenvalues -- 0.38698 0.39083 0.40359 0.42758 0.42861 Alpha virt. eigenvalues -- 0.44031 0.44801 0.46480 0.47396 0.47614 Alpha virt. eigenvalues -- 0.48375 0.48557 0.51500 0.52283 0.53735 Alpha virt. eigenvalues -- 0.53792 0.54479 0.55064 0.57015 0.57847 Alpha virt. eigenvalues -- 0.59741 0.60037 0.61903 0.62415 0.62763 Alpha virt. eigenvalues -- 0.63345 0.63398 0.64323 0.65771 0.65851 Alpha virt. eigenvalues -- 0.66627 0.66956 0.68212 0.70652 0.71087 Alpha virt. eigenvalues -- 0.71319 0.73648 0.73785 0.74591 0.75491 Alpha virt. eigenvalues -- 0.76435 0.77085 0.78477 0.79913 0.82463 Alpha virt. eigenvalues -- 0.85411 0.86198 0.87268 0.89480 0.90392 Alpha virt. eigenvalues -- 0.90780 0.92429 0.93521 0.95266 0.96281 Alpha virt. eigenvalues -- 0.98139 1.00212 1.00877 1.02179 1.02299 Alpha virt. eigenvalues -- 1.04040 1.06170 1.06182 1.08195 1.09176 Alpha virt. eigenvalues -- 1.09640 1.10979 1.13142 1.15018 1.15244 Alpha virt. eigenvalues -- 1.16040 1.18228 1.19155 1.21597 1.23214 Alpha virt. eigenvalues -- 1.23891 1.25794 1.27292 1.27533 1.30106 Alpha virt. eigenvalues -- 1.31695 1.33740 1.35367 1.35711 1.38029 Alpha virt. eigenvalues -- 1.39171 1.39437 1.40126 1.40451 1.41774 Alpha virt. eigenvalues -- 1.44229 1.45135 1.45170 1.46714 1.48834 Alpha virt. eigenvalues -- 1.49807 1.50826 1.52247 1.52913 1.53713 Alpha virt. eigenvalues -- 1.56036 1.57047 1.57847 1.59928 1.64956 Alpha virt. eigenvalues -- 1.65611 1.69215 1.71812 1.75741 1.76341 Alpha virt. eigenvalues -- 1.77821 1.79618 1.82209 1.83313 1.83796 Alpha virt. eigenvalues -- 1.92568 1.93785 1.94573 1.97336 1.98244 Alpha virt. eigenvalues -- 2.01075 2.03000 2.05345 2.07531 2.11156 Alpha virt. eigenvalues -- 2.13619 2.17238 2.18273 2.19864 2.20697 Alpha virt. eigenvalues -- 2.21140 2.25479 2.29922 2.35068 2.35450 Alpha virt. eigenvalues -- 2.39314 2.39844 2.42313 2.43632 2.48451 Alpha virt. eigenvalues -- 2.48645 2.52032 2.52279 2.56527 2.57506 Alpha virt. eigenvalues -- 2.60840 2.61852 2.68177 2.70943 2.72447 Alpha virt. eigenvalues -- 2.75716 2.78178 2.79579 2.81421 2.82379 Alpha virt. eigenvalues -- 2.82975 2.83807 2.86781 2.91000 2.93097 Alpha virt. eigenvalues -- 2.96803 2.98032 2.99425 3.01058 3.02884 Alpha virt. eigenvalues -- 3.05263 3.05905 3.07312 3.14278 3.17908 Alpha virt. eigenvalues -- 3.20799 3.22592 3.23240 3.25080 3.27286 Alpha virt. eigenvalues -- 3.28246 3.32745 3.34280 3.36255 3.36627 Alpha virt. eigenvalues -- 3.38432 3.40499 3.42830 3.44435 3.47083 Alpha virt. eigenvalues -- 3.47572 3.49543 3.50219 3.50822 3.52617 Alpha virt. eigenvalues -- 3.54986 3.56253 3.58131 3.59819 3.60159 Alpha virt. eigenvalues -- 3.61738 3.62501 3.63567 3.64662 3.65526 Alpha virt. eigenvalues -- 3.67350 3.67430 3.68844 3.70455 3.71173 Alpha virt. eigenvalues -- 3.72238 3.75304 3.76375 3.78329 3.79454 Alpha virt. eigenvalues -- 3.79500 3.82522 3.83209 3.84683 3.84771 Alpha virt. eigenvalues -- 3.85963 3.87910 3.89861 3.91902 3.96133 Alpha virt. eigenvalues -- 3.97412 4.01801 4.02910 4.07555 4.10210 Alpha virt. eigenvalues -- 4.16360 4.17512 4.19338 4.24728 4.26876 Alpha virt. eigenvalues -- 4.30823 4.42956 4.48798 4.61125 4.69994 Alpha virt. eigenvalues -- 4.73328 4.88715 5.01255 5.01949 5.07750 Alpha virt. eigenvalues -- 5.12107 5.14269 5.21500 5.29602 5.49995 Alpha virt. eigenvalues -- 5.88177 6.15353 6.30286 6.87029 6.89388 Alpha virt. eigenvalues -- 6.95095 6.96492 7.00226 7.09139 7.11264 Alpha virt. eigenvalues -- 7.18647 7.21951 7.24213 7.25228 7.28122 Alpha virt. eigenvalues -- 7.36274 7.57579 7.58084 23.84479 23.94774 Alpha virt. eigenvalues -- 24.00127 24.08025 24.13720 24.15197 24.17925 Alpha virt. eigenvalues -- 24.23534 24.29257 24.31830 50.09999 50.15508 Alpha virt. eigenvalues -- 50.19458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048399 0.475346 -0.038528 -0.104712 -0.037422 0.005917 2 C 0.475346 4.851341 0.503575 -0.038427 0.422681 0.004282 3 C -0.038528 0.503575 4.851086 0.475373 -0.035780 -0.025328 4 C -0.104712 -0.038427 0.475373 5.048203 0.004874 0.418419 5 H -0.037422 0.422681 -0.035780 0.004874 0.547624 -0.000133 6 H 0.005917 0.004282 -0.025328 0.418419 -0.000133 0.545083 7 H 0.418389 -0.025300 0.004278 0.005919 -0.003068 -0.000156 8 H 0.004874 -0.035794 0.422714 -0.037443 -0.003230 -0.003070 9 C -0.030111 -0.033257 -0.011556 0.107313 -0.000555 -0.008416 10 H 0.001679 0.000488 0.000379 -0.011746 0.000021 -0.001484 11 C 0.107603 -0.011714 -0.033174 -0.030016 -0.000476 0.001438 12 H -0.011820 0.000383 0.000487 0.001685 -0.000102 -0.000121 13 C 0.004343 -0.003729 -0.004133 -0.010483 -0.000359 -0.000233 14 C -0.010537 -0.004121 -0.003724 0.004330 0.003150 -0.000007 15 O -0.001649 -0.000138 0.000057 -0.000032 0.001144 0.000000 16 O -0.000032 0.000058 -0.000135 -0.001655 -0.000011 0.001113 17 O -0.000485 0.003561 0.003557 -0.000492 -0.000424 0.000104 18 C 0.356785 -0.069769 -0.069712 0.356839 0.005311 -0.034014 19 C -0.030168 -0.000864 -0.000857 -0.030167 -0.000128 0.000476 20 H -0.008544 0.000585 -0.000579 0.006243 -0.000022 -0.000186 21 H 0.006244 -0.000579 0.000585 -0.008547 0.000017 0.002170 7 8 9 10 11 12 1 C 0.418389 0.004874 -0.030111 0.001679 0.107603 -0.011820 2 C -0.025300 -0.035794 -0.033257 0.000488 -0.011714 0.000383 3 C 0.004278 0.422714 -0.011556 0.000379 -0.033174 0.000487 4 C 0.005919 -0.037443 0.107313 -0.011746 -0.030016 0.001685 5 H -0.003068 -0.003230 -0.000555 0.000021 -0.000476 -0.000102 6 H -0.000156 -0.003070 -0.008416 -0.001484 0.001438 -0.000121 7 H 0.545106 -0.000134 0.001446 -0.000122 -0.008455 -0.001498 8 H -0.000134 0.547680 -0.000472 -0.000102 -0.000554 0.000021 9 C 0.001446 -0.000472 5.327774 0.404233 0.308130 -0.027311 10 H -0.000122 -0.000102 0.404233 0.547284 -0.027325 -0.003677 11 C -0.008455 -0.000554 0.308130 -0.027325 5.327581 0.404236 12 H -0.001498 0.000021 -0.027311 -0.003677 0.404236 0.547311 13 C -0.000007 0.003138 0.404903 -0.020371 -0.059935 0.003739 14 C -0.000234 -0.000359 -0.059897 0.003742 0.404726 -0.020361 15 O 0.001117 -0.000011 0.003647 -0.000069 -0.059187 0.001716 16 O 0.000000 0.001138 -0.059204 0.001716 0.003647 -0.000069 17 O 0.000105 -0.000419 -0.083524 0.003080 -0.083562 0.003078 18 C -0.033988 0.005315 -0.036868 0.000535 -0.036991 0.000531 19 C 0.000477 -0.000128 -0.000631 0.000053 -0.000625 0.000048 20 H 0.002170 0.000017 -0.000069 -0.000111 -0.000238 0.000330 21 H -0.000186 -0.000022 -0.000238 0.000329 -0.000070 -0.000111 13 14 15 16 17 18 1 C 0.004343 -0.010537 -0.001649 -0.000032 -0.000485 0.356785 2 C -0.003729 -0.004121 -0.000138 0.000058 0.003561 -0.069769 3 C -0.004133 -0.003724 0.000057 -0.000135 0.003557 -0.069712 4 C -0.010483 0.004330 -0.000032 -0.001655 -0.000492 0.356839 5 H -0.000359 0.003150 0.001144 -0.000011 -0.000424 0.005311 6 H -0.000233 -0.000007 0.000000 0.001113 0.000104 -0.034014 7 H -0.000007 -0.000234 0.001117 0.000000 0.000105 -0.033988 8 H 0.003138 -0.000359 -0.000011 0.001138 -0.000419 0.005315 9 C 0.404903 -0.059897 0.003647 -0.059204 -0.083524 -0.036868 10 H -0.020371 0.003742 -0.000069 0.001716 0.003080 0.000535 11 C -0.059935 0.404726 -0.059187 0.003647 -0.083562 -0.036991 12 H 0.003739 -0.020361 0.001716 -0.000069 0.003078 0.000531 13 C 4.071343 -0.001514 -0.000062 0.727704 0.272474 0.000489 14 C -0.001514 4.071407 0.727584 -0.000063 0.272633 0.000494 15 O -0.000062 0.727584 7.768475 -0.000013 -0.055917 0.000547 16 O 0.727704 -0.000063 -0.000013 7.768325 -0.055927 0.000546 17 O 0.272474 0.272633 -0.055917 -0.055927 8.139256 -0.000457 18 C 0.000489 0.000494 0.000547 0.000546 -0.000457 4.840107 19 C 0.000092 0.000092 0.000001 0.000001 -0.000008 0.625926 20 H 0.000014 -0.000019 0.000000 0.000000 0.000000 -0.029140 21 H -0.000019 0.000014 0.000000 0.000000 0.000000 -0.029134 19 20 21 1 C -0.030168 -0.008544 0.006244 2 C -0.000864 0.000585 -0.000579 3 C -0.000857 -0.000579 0.000585 4 C -0.030167 0.006243 -0.008547 5 H -0.000128 -0.000022 0.000017 6 H 0.000476 -0.000186 0.002170 7 H 0.000477 0.002170 -0.000186 8 H -0.000128 0.000017 -0.000022 9 C -0.000631 -0.000069 -0.000238 10 H 0.000053 -0.000111 0.000329 11 C -0.000625 -0.000238 -0.000070 12 H 0.000048 0.000330 -0.000111 13 C 0.000092 0.000014 -0.000019 14 C 0.000092 -0.000019 0.000014 15 O 0.000001 0.000000 0.000000 16 O 0.000001 0.000000 0.000000 17 O -0.000008 0.000000 0.000000 18 C 0.625926 -0.029140 -0.029134 19 C 4.801917 0.403208 0.403203 20 H 0.403208 0.559454 -0.035415 21 H 0.403203 -0.035415 0.559454 Mulliken atomic charges: 1 1 C -0.155570 2 C -0.038608 3 C -0.038585 4 C -0.155478 5 H 0.096889 6 H 0.094147 7 H 0.094140 8 H 0.096842 9 C -0.205337 10 H 0.101468 11 C -0.205039 12 H 0.101504 13 C 0.612606 14 C 0.612665 15 O -0.387211 16 O -0.387139 17 O -0.416633 18 C 0.146648 19 C -0.171917 20 H 0.102303 21 H 0.102306 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061430 2 C 0.058280 3 C 0.058257 4 C -0.061331 9 C -0.103869 11 C -0.103535 13 C 0.612606 14 C 0.612665 15 O -0.387211 16 O -0.387139 17 O -0.416633 18 C 0.146648 19 C 0.032691 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1848.6552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5611 Y= -0.0010 Z= -1.1444 Tot= 5.6776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.7412 YY= -79.9005 ZZ= -67.9202 XY= 0.0053 XZ= -2.3628 YZ= 0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8873 YY= -4.0466 ZZ= 7.9338 XY= 0.0053 XZ= -2.3628 YZ= 0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.5745 YYY= -0.0023 ZZZ= 3.8821 XYY= 29.7004 XXY= 0.0076 XXZ= -17.6856 XZZ= -9.6306 YZZ= -0.0020 YYZ= 0.4187 XYZ= 0.0066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1275.2715 YYYY= -743.3426 ZZZZ= -398.2800 XXXY= 0.0507 XXXZ= -40.1205 YYYX= 0.0273 YYYZ= 0.0123 ZZZX= -12.9259 ZZZY= 0.0196 XXYY= -360.3988 XXZZ= -281.6257 YYZZ= -166.1048 XXYZ= 0.0162 YYXZ= -9.6497 ZZXY= -0.0009 N-N= 7.909432072115D+02 E-N=-3.010277263447D+03 KE= 6.093540206694D+02 1\1\GINC-CX1-3-19-1\FTS\RwB97XD\6-311G(2d,p)\C10H8O3\TAM10\25-Sep-2016 \0\\# opt=(calcfc,ts) wb97xd/6-311g(2d,p) geom=allcheck guess=read\\Ti tle Card Required\\0,1\C,-1.4283212871,-1.1510357171,0.2485726473\C,-2 .5301370886,-0.6965703829,-0.4822360762\C,-2.5324335503,0.6953411895,- 0.4803932328\C,-1.43242464,1.1514921825,0.2518871317\H,-3.190046669,-1 .3231701529,-1.0648720613\H,-1.2517100985,2.1839830232,0.5157100034\H, -1.2448002215,-2.1835999546,0.5102325617\H,-3.1944091115,1.3212775361, -1.061394448\C,0.185913328,0.6997324239,-1.1395079553\H,0.8869439727,1 .3433827266,-0.632766984\C,0.1871234185,-0.6924527164,-1.1407640055\H, 0.8900908168,-1.3355510578,-0.6359657072\C,-0.4248606224,1.1359551905, -2.4112114394\C,-0.4225900187,-1.127244825,-2.4136522545\O,-0.56219693 84,-2.2149685247,-2.8720407136\O,-0.5668744846,2.2242577333,-2.8674727 203\O,-0.8792265346,0.00448793,-3.0711963579\C,-0.9609167447,-0.000011 044,1.0435966845\C,-0.3374005017,-0.0005947266,2.2132869211\H,-0.08195 44136,-0.9275203,2.7126464783\H,-0.0852639408,0.9257914063,2.715323058 2\\Version=EM64L-G09RevC.01\State=1-A\HF=-611.4249071\RMSD=8.038e-09\R MSF=9.153e-06\Dipole=0.1913246,-0.0025586,2.2255353\Quadrupole=5.37044 42,-3.0085266,-2.3619176,0.0025668,2.7292316,0.0058563\PG=C01 [X(C10H8 O3)]\\@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 2 hours 30 minutes 25.3 seconds. File lengths (MBytes): RWF= 247 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 25 09:57:21 2016.