Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64993/Gau-6949.inp -scrdir=/home/scan-user-1/run/64993/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6950. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2851748.cx1b/rwf ---------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) ---------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- MS_ENDO_TS_UNFROZEN_DFT_OPT --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.46715 -0.94516 0.69535 C -0.2755 -1.28763 1.35713 C -0.2755 -1.28763 -1.35713 C -1.46715 -0.94516 -0.69535 C 0.58159 -2.39792 0.77862 H 1.60086 -2.34005 1.17466 H 0.1707 -3.34832 1.14346 C 0.58159 -2.39792 -0.77862 H 1.60086 -2.34005 -1.17466 H 0.1707 -3.34832 -1.14346 H -0.21909 -1.14449 -2.43368 H -0.21909 -1.14449 2.43368 C 1.02961 0.3591 0.70524 C 1.02961 0.3591 -0.70524 C 0.20533 1.50876 1.14328 C 0.20533 1.50876 -1.14328 O -0.37078 2.07527 0. O -0.00961 1.94525 2.24207 O -0.00961 1.94525 -2.24207 H 1.8456 0.02481 1.33326 H 1.8456 0.02481 -1.33326 H -2.28126 -0.47795 1.24289 H -2.28126 -0.47795 -1.24289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4054 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.8169 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5172 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.2 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.8455 calculate D2E/DX2 analytically ! ! R9 R(2,20) 2.4944 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4054 calculate D2E/DX2 analytically ! ! R11 R(3,8) 1.5172 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.8455 calculate D2E/DX2 analytically ! ! R15 R(3,21) 2.4944 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.8169 calculate D2E/DX2 analytically ! ! R17 R(4,23) 1.0867 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.095 calculate D2E/DX2 analytically ! ! R19 R(5,7) 1.0978 calculate D2E/DX2 analytically ! ! R20 R(5,8) 1.5572 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.7942 calculate D2E/DX2 analytically ! ! R22 R(5,20) 2.7884 calculate D2E/DX2 analytically ! ! R23 R(6,13) 2.7986 calculate D2E/DX2 analytically ! ! R24 R(8,9) 1.095 calculate D2E/DX2 analytically ! ! R25 R(8,10) 1.0978 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.7942 calculate D2E/DX2 analytically ! ! R27 R(8,21) 2.7884 calculate D2E/DX2 analytically ! ! R28 R(9,14) 2.7986 calculate D2E/DX2 analytically ! ! R29 R(11,14) 2.6091 calculate D2E/DX2 analytically ! ! R30 R(12,13) 2.6091 calculate D2E/DX2 analytically ! ! R31 R(13,14) 1.4105 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.4809 calculate D2E/DX2 analytically ! ! R33 R(13,20) 1.0826 calculate D2E/DX2 analytically ! ! R34 R(14,16) 1.4809 calculate D2E/DX2 analytically ! ! R35 R(14,21) 1.0826 calculate D2E/DX2 analytically ! ! R36 R(15,17) 1.4 calculate D2E/DX2 analytically ! ! R37 R(15,18) 1.2017 calculate D2E/DX2 analytically ! ! R38 R(16,17) 1.4 calculate D2E/DX2 analytically ! ! R39 R(16,19) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0906 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.1805 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 90.201 calculate D2E/DX2 analytically ! ! A4 A(4,1,22) 120.2563 calculate D2E/DX2 analytically ! ! A5 A(13,1,22) 117.5934 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 118.5384 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 118.5573 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 82.4388 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 126.0345 calculate D2E/DX2 analytically ! ! A10 A(5,2,12) 116.3899 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 126.516 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 86.3465 calculate D2E/DX2 analytically ! ! A13 A(12,2,20) 84.0368 calculate D2E/DX2 analytically ! ! A14 A(15,2,20) 48.587 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 118.5384 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 118.5573 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 82.4388 calculate D2E/DX2 analytically ! ! A18 A(4,3,21) 126.0345 calculate D2E/DX2 analytically ! ! A19 A(8,3,11) 116.3899 calculate D2E/DX2 analytically ! ! A20 A(8,3,16) 126.516 calculate D2E/DX2 analytically ! ! A21 A(11,3,16) 86.3465 calculate D2E/DX2 analytically ! ! A22 A(11,3,21) 84.0368 calculate D2E/DX2 analytically ! ! A23 A(16,3,21) 48.587 calculate D2E/DX2 analytically ! ! A24 A(1,4,3) 118.0906 calculate D2E/DX2 analytically ! ! A25 A(1,4,14) 90.201 calculate D2E/DX2 analytically ! ! A26 A(1,4,23) 120.2563 calculate D2E/DX2 analytically ! ! A27 A(3,4,23) 120.1805 calculate D2E/DX2 analytically ! ! A28 A(14,4,23) 117.5934 calculate D2E/DX2 analytically ! ! A29 A(2,5,6) 110.4408 calculate D2E/DX2 analytically ! ! A30 A(2,5,7) 107.1799 calculate D2E/DX2 analytically ! ! A31 A(2,5,8) 112.4137 calculate D2E/DX2 analytically ! ! A32 A(6,5,7) 105.899 calculate D2E/DX2 analytically ! ! A33 A(6,5,8) 111.2025 calculate D2E/DX2 analytically ! ! A34 A(6,5,20) 57.3293 calculate D2E/DX2 analytically ! ! A35 A(7,5,8) 109.4103 calculate D2E/DX2 analytically ! ! A36 A(7,5,13) 157.3623 calculate D2E/DX2 analytically ! ! A37 A(7,5,20) 148.844 calculate D2E/DX2 analytically ! ! A38 A(8,5,13) 88.4951 calculate D2E/DX2 analytically ! ! A39 A(8,5,20) 101.4734 calculate D2E/DX2 analytically ! ! A40 A(3,8,5) 112.4137 calculate D2E/DX2 analytically ! ! A41 A(3,8,9) 110.4408 calculate D2E/DX2 analytically ! ! A42 A(3,8,10) 107.1799 calculate D2E/DX2 analytically ! ! A43 A(5,8,9) 111.2025 calculate D2E/DX2 analytically ! ! A44 A(5,8,10) 109.4103 calculate D2E/DX2 analytically ! ! A45 A(5,8,14) 88.4951 calculate D2E/DX2 analytically ! ! A46 A(5,8,21) 101.4734 calculate D2E/DX2 analytically ! ! A47 A(9,8,10) 105.899 calculate D2E/DX2 analytically ! ! A48 A(9,8,21) 57.3293 calculate D2E/DX2 analytically ! ! A49 A(10,8,14) 157.3623 calculate D2E/DX2 analytically ! ! A50 A(10,8,21) 148.844 calculate D2E/DX2 analytically ! ! A51 A(1,13,5) 53.2099 calculate D2E/DX2 analytically ! ! A52 A(1,13,6) 74.6301 calculate D2E/DX2 analytically ! ! A53 A(1,13,12) 46.4732 calculate D2E/DX2 analytically ! ! A54 A(1,13,14) 89.799 calculate D2E/DX2 analytically ! ! A55 A(1,13,15) 82.3649 calculate D2E/DX2 analytically ! ! A56 A(1,13,20) 121.8121 calculate D2E/DX2 analytically ! ! A57 A(2,13,6) 49.4183 calculate D2E/DX2 analytically ! ! A58 A(2,13,14) 107.2364 calculate D2E/DX2 analytically ! ! A59 A(5,13,12) 48.4894 calculate D2E/DX2 analytically ! ! A60 A(5,13,14) 91.5049 calculate D2E/DX2 analytically ! ! A61 A(5,13,15) 131.9897 calculate D2E/DX2 analytically ! ! A62 A(6,13,12) 55.3033 calculate D2E/DX2 analytically ! ! A63 A(6,13,14) 99.6561 calculate D2E/DX2 analytically ! ! A64 A(6,13,15) 144.3652 calculate D2E/DX2 analytically ! ! A65 A(6,13,20) 56.7031 calculate D2E/DX2 analytically ! ! A66 A(12,13,14) 131.4878 calculate D2E/DX2 analytically ! ! A67 A(12,13,15) 89.143 calculate D2E/DX2 analytically ! ! A68 A(12,13,20) 78.3742 calculate D2E/DX2 analytically ! ! A69 A(14,13,15) 107.2053 calculate D2E/DX2 analytically ! ! A70 A(14,13,20) 125.4581 calculate D2E/DX2 analytically ! ! A71 A(15,13,20) 119.1876 calculate D2E/DX2 analytically ! ! A72 A(3,14,9) 49.4183 calculate D2E/DX2 analytically ! ! A73 A(3,14,13) 107.2364 calculate D2E/DX2 analytically ! ! A74 A(4,14,8) 53.2099 calculate D2E/DX2 analytically ! ! A75 A(4,14,9) 74.6301 calculate D2E/DX2 analytically ! ! A76 A(4,14,11) 46.4732 calculate D2E/DX2 analytically ! ! A77 A(4,14,13) 89.799 calculate D2E/DX2 analytically ! ! A78 A(4,14,16) 82.3649 calculate D2E/DX2 analytically ! ! A79 A(4,14,21) 121.8121 calculate D2E/DX2 analytically ! ! A80 A(8,14,11) 48.4894 calculate D2E/DX2 analytically ! ! A81 A(8,14,13) 91.5049 calculate D2E/DX2 analytically ! ! A82 A(8,14,16) 131.9897 calculate D2E/DX2 analytically ! ! A83 A(9,14,11) 55.3033 calculate D2E/DX2 analytically ! ! A84 A(9,14,13) 99.6561 calculate D2E/DX2 analytically ! ! A85 A(9,14,16) 144.3652 calculate D2E/DX2 analytically ! ! A86 A(9,14,21) 56.7031 calculate D2E/DX2 analytically ! ! A87 A(11,14,13) 131.4878 calculate D2E/DX2 analytically ! ! A88 A(11,14,16) 89.143 calculate D2E/DX2 analytically ! ! A89 A(11,14,21) 78.3742 calculate D2E/DX2 analytically ! ! A90 A(13,14,16) 107.2053 calculate D2E/DX2 analytically ! ! A91 A(13,14,21) 125.4581 calculate D2E/DX2 analytically ! ! A92 A(16,14,21) 119.1876 calculate D2E/DX2 analytically ! ! A93 A(2,15,17) 112.9242 calculate D2E/DX2 analytically ! ! A94 A(2,15,18) 104.9525 calculate D2E/DX2 analytically ! ! A95 A(13,15,17) 107.5562 calculate D2E/DX2 analytically ! ! A96 A(13,15,18) 130.6931 calculate D2E/DX2 analytically ! ! A97 A(17,15,18) 121.7444 calculate D2E/DX2 analytically ! ! A98 A(3,16,17) 112.9242 calculate D2E/DX2 analytically ! ! A99 A(3,16,19) 104.9525 calculate D2E/DX2 analytically ! ! A100 A(14,16,17) 107.5562 calculate D2E/DX2 analytically ! ! A101 A(14,16,19) 130.6931 calculate D2E/DX2 analytically ! ! A102 A(17,16,19) 121.7444 calculate D2E/DX2 analytically ! ! A103 A(15,17,16) 109.5005 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -38.5338 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 170.7733 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 89.1354 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,20) 66.3161 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,5) 155.2721 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,12) 4.5792 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,15) -77.0587 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,20) -99.8781 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,14) -43.616 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,23) -166.1833 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,3) 43.616 calculate D2E/DX2 analytically ! ! D13 D(13,1,4,14) 0.0 calculate D2E/DX2 analytically ! ! D14 D(13,1,4,23) -122.5673 calculate D2E/DX2 analytically ! ! D15 D(22,1,4,3) 166.1833 calculate D2E/DX2 analytically ! ! D16 D(22,1,4,14) 122.5673 calculate D2E/DX2 analytically ! ! D17 D(22,1,4,23) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,1,13,5) -92.0297 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,6) -100.0741 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,12) -156.4931 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,14) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,1,13,15) 107.3924 calculate D2E/DX2 analytically ! ! D23 D(4,1,13,20) -132.8814 calculate D2E/DX2 analytically ! ! D24 D(22,1,13,5) 143.194 calculate D2E/DX2 analytically ! ! D25 D(22,1,13,6) 135.1497 calculate D2E/DX2 analytically ! ! D26 D(22,1,13,12) 78.7307 calculate D2E/DX2 analytically ! ! D27 D(22,1,13,14) -124.7762 calculate D2E/DX2 analytically ! ! D28 D(22,1,13,15) -17.3839 calculate D2E/DX2 analytically ! ! D29 D(22,1,13,20) 102.3424 calculate D2E/DX2 analytically ! ! D30 D(1,2,5,6) 161.3135 calculate D2E/DX2 analytically ! ! D31 D(1,2,5,7) -83.774 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,8) 36.4773 calculate D2E/DX2 analytically ! ! D33 D(12,2,5,6) -47.369 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,7) 67.5435 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,8) -172.2052 calculate D2E/DX2 analytically ! ! D36 D(15,2,5,6) 58.8233 calculate D2E/DX2 analytically ! ! D37 D(15,2,5,7) 173.7358 calculate D2E/DX2 analytically ! ! D38 D(15,2,5,8) -66.013 calculate D2E/DX2 analytically ! ! D39 D(1,2,15,17) -31.2192 calculate D2E/DX2 analytically ! ! D40 D(1,2,15,18) 103.5466 calculate D2E/DX2 analytically ! ! D41 D(5,2,15,17) 88.8719 calculate D2E/DX2 analytically ! ! D42 D(5,2,15,18) -136.3622 calculate D2E/DX2 analytically ! ! D43 D(12,2,15,17) -150.6708 calculate D2E/DX2 analytically ! ! D44 D(12,2,15,18) -15.9049 calculate D2E/DX2 analytically ! ! D45 D(20,2,15,17) 124.0608 calculate D2E/DX2 analytically ! ! D46 D(20,2,15,18) -101.1733 calculate D2E/DX2 analytically ! ! D47 D(8,3,4,1) 38.5338 calculate D2E/DX2 analytically ! ! D48 D(8,3,4,23) -155.2721 calculate D2E/DX2 analytically ! ! D49 D(11,3,4,1) -170.7733 calculate D2E/DX2 analytically ! ! D50 D(11,3,4,23) -4.5792 calculate D2E/DX2 analytically ! ! D51 D(16,3,4,1) -89.1354 calculate D2E/DX2 analytically ! ! D52 D(16,3,4,23) 77.0587 calculate D2E/DX2 analytically ! ! D53 D(21,3,4,1) -66.3161 calculate D2E/DX2 analytically ! ! D54 D(21,3,4,23) 99.8781 calculate D2E/DX2 analytically ! ! D55 D(4,3,8,5) -36.4773 calculate D2E/DX2 analytically ! ! D56 D(4,3,8,9) -161.3135 calculate D2E/DX2 analytically ! ! D57 D(4,3,8,10) 83.774 calculate D2E/DX2 analytically ! ! D58 D(11,3,8,5) 172.2052 calculate D2E/DX2 analytically ! ! D59 D(11,3,8,9) 47.369 calculate D2E/DX2 analytically ! ! D60 D(11,3,8,10) -67.5435 calculate D2E/DX2 analytically ! ! D61 D(16,3,8,5) 66.013 calculate D2E/DX2 analytically ! ! D62 D(16,3,8,9) -58.8233 calculate D2E/DX2 analytically ! ! D63 D(16,3,8,10) -173.7358 calculate D2E/DX2 analytically ! ! D64 D(4,3,16,17) 31.2192 calculate D2E/DX2 analytically ! ! D65 D(4,3,16,19) -103.5466 calculate D2E/DX2 analytically ! ! D66 D(8,3,16,17) -88.8719 calculate D2E/DX2 analytically ! ! D67 D(8,3,16,19) 136.3622 calculate D2E/DX2 analytically ! ! D68 D(11,3,16,17) 150.6708 calculate D2E/DX2 analytically ! ! D69 D(11,3,16,19) 15.9049 calculate D2E/DX2 analytically ! ! D70 D(21,3,16,17) -124.0608 calculate D2E/DX2 analytically ! ! D71 D(21,3,16,19) 101.1733 calculate D2E/DX2 analytically ! ! D72 D(1,4,14,8) 92.0297 calculate D2E/DX2 analytically ! ! D73 D(1,4,14,9) 100.0741 calculate D2E/DX2 analytically ! ! D74 D(1,4,14,11) 156.4931 calculate D2E/DX2 analytically ! ! D75 D(1,4,14,13) 0.0 calculate D2E/DX2 analytically ! ! D76 D(1,4,14,16) -107.3924 calculate D2E/DX2 analytically ! ! D77 D(1,4,14,21) 132.8814 calculate D2E/DX2 analytically ! ! D78 D(23,4,14,8) -143.194 calculate D2E/DX2 analytically ! ! D79 D(23,4,14,9) -135.1497 calculate D2E/DX2 analytically ! ! D80 D(23,4,14,11) -78.7307 calculate D2E/DX2 analytically ! ! D81 D(23,4,14,13) 124.7762 calculate D2E/DX2 analytically ! ! D82 D(23,4,14,16) 17.3839 calculate D2E/DX2 analytically ! ! D83 D(23,4,14,21) -102.3424 calculate D2E/DX2 analytically ! ! D84 D(2,5,8,3) 0.0 calculate D2E/DX2 analytically ! ! D85 D(2,5,8,9) 124.4168 calculate D2E/DX2 analytically ! ! D86 D(2,5,8,10) -118.9532 calculate D2E/DX2 analytically ! ! D87 D(2,5,8,14) 46.8963 calculate D2E/DX2 analytically ! ! D88 D(2,5,8,21) 65.2188 calculate D2E/DX2 analytically ! ! D89 D(6,5,8,3) -124.4168 calculate D2E/DX2 analytically ! ! D90 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D91 D(6,5,8,10) 116.63 calculate D2E/DX2 analytically ! ! D92 D(6,5,8,14) -77.5205 calculate D2E/DX2 analytically ! ! D93 D(6,5,8,21) -59.198 calculate D2E/DX2 analytically ! ! D94 D(7,5,8,3) 118.9532 calculate D2E/DX2 analytically ! ! D95 D(7,5,8,9) -116.63 calculate D2E/DX2 analytically ! ! D96 D(7,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D97 D(7,5,8,14) 165.8495 calculate D2E/DX2 analytically ! ! D98 D(7,5,8,21) -175.828 calculate D2E/DX2 analytically ! ! D99 D(13,5,8,3) -46.8963 calculate D2E/DX2 analytically ! ! D100 D(13,5,8,9) 77.5205 calculate D2E/DX2 analytically ! ! D101 D(13,5,8,10) -165.8495 calculate D2E/DX2 analytically ! ! D102 D(13,5,8,14) 0.0 calculate D2E/DX2 analytically ! ! D103 D(13,5,8,21) 18.3225 calculate D2E/DX2 analytically ! ! D104 D(20,5,8,3) -65.2188 calculate D2E/DX2 analytically ! ! D105 D(20,5,8,9) 59.198 calculate D2E/DX2 analytically ! ! D106 D(20,5,8,10) 175.828 calculate D2E/DX2 analytically ! ! D107 D(20,5,8,14) -18.3225 calculate D2E/DX2 analytically ! ! D108 D(20,5,8,21) 0.0 calculate D2E/DX2 analytically ! ! D109 D(7,5,13,1) -54.5753 calculate D2E/DX2 analytically ! ! D110 D(7,5,13,12) 6.3109 calculate D2E/DX2 analytically ! ! D111 D(7,5,13,14) -143.1984 calculate D2E/DX2 analytically ! ! D112 D(7,5,13,15) -28.2531 calculate D2E/DX2 analytically ! ! D113 D(8,5,13,1) 88.6231 calculate D2E/DX2 analytically ! ! D114 D(8,5,13,12) 149.5092 calculate D2E/DX2 analytically ! ! D115 D(8,5,13,14) 0.0 calculate D2E/DX2 analytically ! ! D116 D(8,5,13,15) 114.9453 calculate D2E/DX2 analytically ! ! D117 D(13,5,20,2) 53.7781 calculate D2E/DX2 analytically ! ! D118 D(5,8,14,4) -88.6231 calculate D2E/DX2 analytically ! ! D119 D(5,8,14,11) -149.5092 calculate D2E/DX2 analytically ! ! D120 D(5,8,14,13) 0.0 calculate D2E/DX2 analytically ! ! D121 D(5,8,14,16) -114.9453 calculate D2E/DX2 analytically ! ! D122 D(10,8,14,4) 54.5753 calculate D2E/DX2 analytically ! ! D123 D(10,8,14,11) -6.3109 calculate D2E/DX2 analytically ! ! D124 D(10,8,14,13) 143.1984 calculate D2E/DX2 analytically ! ! D125 D(10,8,14,16) 28.2531 calculate D2E/DX2 analytically ! ! D126 D(14,8,21,3) -53.7781 calculate D2E/DX2 analytically ! ! D127 D(1,13,14,3) -24.0199 calculate D2E/DX2 analytically ! ! D128 D(1,13,14,4) 0.0 calculate D2E/DX2 analytically ! ! D129 D(1,13,14,8) -53.1883 calculate D2E/DX2 analytically ! ! D130 D(1,13,14,9) -74.368 calculate D2E/DX2 analytically ! ! D131 D(1,13,14,11) -22.7094 calculate D2E/DX2 analytically ! ! D132 D(1,13,14,16) 81.942 calculate D2E/DX2 analytically ! ! D133 D(1,13,14,21) -130.1403 calculate D2E/DX2 analytically ! ! D134 D(2,13,14,3) 0.0 calculate D2E/DX2 analytically ! ! D135 D(2,13,14,4) 24.0199 calculate D2E/DX2 analytically ! ! D136 D(2,13,14,8) -29.1684 calculate D2E/DX2 analytically ! ! D137 D(2,13,14,9) -50.3481 calculate D2E/DX2 analytically ! ! D138 D(2,13,14,11) 1.3105 calculate D2E/DX2 analytically ! ! D139 D(2,13,14,16) 105.9619 calculate D2E/DX2 analytically ! ! D140 D(2,13,14,21) -106.1204 calculate D2E/DX2 analytically ! ! D141 D(5,13,14,3) 29.1684 calculate D2E/DX2 analytically ! ! D142 D(5,13,14,4) 53.1883 calculate D2E/DX2 analytically ! ! D143 D(5,13,14,8) 0.0 calculate D2E/DX2 analytically ! ! D144 D(5,13,14,9) -21.1797 calculate D2E/DX2 analytically ! ! D145 D(5,13,14,11) 30.4789 calculate D2E/DX2 analytically ! ! D146 D(5,13,14,16) 135.1303 calculate D2E/DX2 analytically ! ! D147 D(5,13,14,21) -76.9521 calculate D2E/DX2 analytically ! ! D148 D(6,13,14,3) 50.3481 calculate D2E/DX2 analytically ! ! D149 D(6,13,14,4) 74.368 calculate D2E/DX2 analytically ! ! D150 D(6,13,14,8) 21.1797 calculate D2E/DX2 analytically ! ! D151 D(6,13,14,9) 0.0 calculate D2E/DX2 analytically ! ! D152 D(6,13,14,11) 51.6586 calculate D2E/DX2 analytically ! ! D153 D(6,13,14,16) 156.31 calculate D2E/DX2 analytically ! ! D154 D(6,13,14,21) -55.7723 calculate D2E/DX2 analytically ! ! D155 D(12,13,14,3) -1.3105 calculate D2E/DX2 analytically ! ! D156 D(12,13,14,4) 22.7094 calculate D2E/DX2 analytically ! ! D157 D(12,13,14,8) -30.4789 calculate D2E/DX2 analytically ! ! D158 D(12,13,14,9) -51.6586 calculate D2E/DX2 analytically ! ! D159 D(12,13,14,11) 0.0 calculate D2E/DX2 analytically ! ! D160 D(12,13,14,16) 104.6514 calculate D2E/DX2 analytically ! ! D161 D(12,13,14,21) -107.431 calculate D2E/DX2 analytically ! ! D162 D(15,13,14,3) -105.9619 calculate D2E/DX2 analytically ! ! D163 D(15,13,14,4) -81.942 calculate D2E/DX2 analytically ! ! D164 D(15,13,14,8) -135.1303 calculate D2E/DX2 analytically ! ! D165 D(15,13,14,9) -156.31 calculate D2E/DX2 analytically ! ! D166 D(15,13,14,11) -104.6514 calculate D2E/DX2 analytically ! ! D167 D(15,13,14,16) 0.0 calculate D2E/DX2 analytically ! ! D168 D(15,13,14,21) 147.9176 calculate D2E/DX2 analytically ! ! D169 D(20,13,14,3) 106.1204 calculate D2E/DX2 analytically ! ! D170 D(20,13,14,4) 130.1403 calculate D2E/DX2 analytically ! ! D171 D(20,13,14,8) 76.9521 calculate D2E/DX2 analytically ! ! D172 D(20,13,14,9) 55.7723 calculate D2E/DX2 analytically ! ! D173 D(20,13,14,11) 107.431 calculate D2E/DX2 analytically ! ! D174 D(20,13,14,16) -147.9176 calculate D2E/DX2 analytically ! ! D175 D(20,13,14,21) 0.0 calculate D2E/DX2 analytically ! ! D176 D(1,13,15,17) -81.4695 calculate D2E/DX2 analytically ! ! D177 D(1,13,15,18) 97.6072 calculate D2E/DX2 analytically ! ! D178 D(5,13,15,17) -102.4641 calculate D2E/DX2 analytically ! ! D179 D(5,13,15,18) 76.6125 calculate D2E/DX2 analytically ! ! D180 D(6,13,15,17) -131.2287 calculate D2E/DX2 analytically ! ! D181 D(6,13,15,18) 47.8479 calculate D2E/DX2 analytically ! ! D182 D(12,13,15,17) -127.6072 calculate D2E/DX2 analytically ! ! D183 D(12,13,15,18) 51.4695 calculate D2E/DX2 analytically ! ! D184 D(14,13,15,17) 5.939 calculate D2E/DX2 analytically ! ! D185 D(14,13,15,18) -174.9843 calculate D2E/DX2 analytically ! ! D186 D(20,13,15,17) 156.2326 calculate D2E/DX2 analytically ! ! D187 D(20,13,15,18) -24.6907 calculate D2E/DX2 analytically ! ! D188 D(4,14,16,17) 81.4695 calculate D2E/DX2 analytically ! ! D189 D(4,14,16,19) -97.6072 calculate D2E/DX2 analytically ! ! D190 D(8,14,16,17) 102.4641 calculate D2E/DX2 analytically ! ! D191 D(8,14,16,19) -76.6125 calculate D2E/DX2 analytically ! ! D192 D(9,14,16,17) 131.2287 calculate D2E/DX2 analytically ! ! D193 D(9,14,16,19) -47.8479 calculate D2E/DX2 analytically ! ! D194 D(11,14,16,17) 127.6072 calculate D2E/DX2 analytically ! ! D195 D(11,14,16,19) -51.4695 calculate D2E/DX2 analytically ! ! D196 D(13,14,16,17) -5.939 calculate D2E/DX2 analytically ! ! D197 D(13,14,16,19) 174.9843 calculate D2E/DX2 analytically ! ! D198 D(21,14,16,17) -156.2326 calculate D2E/DX2 analytically ! ! D199 D(21,14,16,19) 24.6907 calculate D2E/DX2 analytically ! ! D200 D(2,15,17,16) -62.8043 calculate D2E/DX2 analytically ! ! D201 D(13,15,17,16) -9.8609 calculate D2E/DX2 analytically ! ! D202 D(18,15,17,16) 170.9623 calculate D2E/DX2 analytically ! ! D203 D(3,16,17,15) 62.8043 calculate D2E/DX2 analytically ! ! D204 D(14,16,17,15) 9.8609 calculate D2E/DX2 analytically ! ! D205 D(19,16,17,15) -170.9623 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467152 -0.945159 0.695352 2 6 0 -0.275500 -1.287630 1.357129 3 6 0 -0.275500 -1.287630 -1.357129 4 6 0 -1.467152 -0.945159 -0.695352 5 6 0 0.581586 -2.397919 0.778618 6 1 0 1.600856 -2.340049 1.174655 7 1 0 0.170696 -3.348318 1.143455 8 6 0 0.581586 -2.397919 -0.778618 9 1 0 1.600856 -2.340049 -1.174655 10 1 0 0.170696 -3.348318 -1.143455 11 1 0 -0.219091 -1.144487 -2.433682 12 1 0 -0.219091 -1.144487 2.433682 13 6 0 1.029607 0.359103 0.705236 14 6 0 1.029607 0.359103 -0.705236 15 6 0 0.205326 1.508762 1.143277 16 6 0 0.205326 1.508762 -1.143277 17 8 0 -0.370784 2.075269 0.000000 18 8 0 -0.009607 1.945248 2.242067 19 8 0 -0.009607 1.945248 -2.242067 20 1 0 1.845601 0.024807 1.333257 21 1 0 1.845601 0.024807 -1.333257 22 1 0 -2.281263 -0.477952 1.242893 23 1 0 -2.281263 -0.477952 -1.242893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405443 0.000000 3 C 2.397916 2.714258 0.000000 4 C 1.390704 2.397916 1.405443 0.000000 5 C 2.512921 1.517239 2.555143 2.912117 0.000000 6 H 3.404133 2.159073 3.322383 3.854260 1.095037 7 H 2.942536 2.119241 3.270848 3.440775 1.097814 8 C 2.912117 2.555143 1.517239 2.512921 1.557236 9 H 3.854260 3.322383 2.159073 3.404133 2.203982 10 H 3.440775 3.270848 2.119241 2.942536 2.183221 11 H 3.374647 3.793932 1.087492 2.149228 3.539922 12 H 2.149228 1.087492 3.793932 3.374647 2.225177 13 C 2.816914 2.200000 2.944212 3.145879 2.794151 14 C 3.145879 2.944212 2.200000 2.816914 3.162865 15 C 3.003256 2.845476 3.781935 3.492774 3.941663 16 C 3.492774 3.781935 2.845476 3.003256 4.370058 17 O 3.287632 3.627667 3.627667 3.287632 4.639253 18 O 3.587648 3.362338 4.845246 4.371192 4.621070 19 O 4.371192 4.845246 3.362338 3.587648 5.323265 20 H 3.510283 2.494420 3.668751 4.003801 2.788361 21 H 4.003801 3.668751 2.494420 3.510283 3.453600 22 H 1.086674 2.166036 3.382126 2.153567 3.478179 23 H 2.153567 3.382126 2.166036 1.086674 3.996084 6 7 8 9 10 6 H 0.000000 7 H 1.750125 0.000000 8 C 2.203982 2.183221 0.000000 9 H 2.349310 2.904410 1.095037 0.000000 10 H 2.904410 2.286910 1.097814 1.750125 0.000000 11 H 4.214460 4.219563 2.225177 2.515298 2.583310 12 H 2.515298 2.583310 3.539922 4.214460 4.219563 13 C 2.798589 3.830762 3.162865 3.338523 4.230881 14 C 3.338523 4.230881 2.794151 2.798589 3.830762 15 C 4.094122 4.857203 4.370058 4.704642 5.368572 16 C 4.704642 5.368572 3.941663 4.094122 4.857203 17 O 4.976164 5.569200 4.639253 4.976164 5.569200 18 O 4.700716 5.409371 5.323265 5.712386 6.286184 19 O 5.712386 6.286184 4.621070 4.700716 5.409371 20 H 2.382771 3.770849 3.453600 3.455730 4.507481 21 H 3.455730 4.507481 2.788361 2.382771 3.770849 22 H 4.306148 3.776373 3.996084 4.937893 4.466068 23 H 4.937893 4.466068 3.478179 4.306148 3.776373 11 12 13 14 15 11 H 0.000000 12 H 4.867364 0.000000 13 C 3.697680 2.609129 0.000000 14 C 2.609129 3.697680 1.410472 0.000000 15 C 4.473756 2.980773 1.480890 2.327693 0.000000 16 C 2.980773 4.473756 2.327693 1.480890 2.286554 17 O 4.038892 4.038892 2.324581 2.324581 1.399970 18 O 5.608295 3.102751 2.440834 3.504628 1.201689 19 O 3.102751 5.608295 3.504628 2.440834 3.420127 20 H 4.451969 2.615557 1.082594 2.221048 2.220071 21 H 2.615557 4.451969 2.221048 1.082594 3.320519 22 H 4.267789 2.472812 3.457108 3.931632 3.184349 23 H 2.472812 4.267789 3.931632 3.457108 3.977935 16 17 18 19 20 16 C 0.000000 17 O 1.399970 0.000000 18 O 3.420127 2.274691 0.000000 19 O 1.201689 2.274691 4.484134 0.000000 20 H 3.320519 3.300656 2.820607 4.462380 0.000000 21 H 2.220071 3.300656 4.462380 2.820607 2.666514 22 H 3.977935 3.422521 3.468525 4.814277 4.158358 23 H 3.184349 3.422521 4.814277 3.468525 4.890841 21 22 23 21 H 0.000000 22 H 4.890841 0.000000 23 H 4.158358 2.485786 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467152 0.945159 0.695352 2 6 0 0.275500 1.287630 1.357129 3 6 0 0.275500 1.287630 -1.357129 4 6 0 1.467152 0.945159 -0.695352 5 6 0 -0.581586 2.397919 0.778618 6 1 0 -1.600856 2.340049 1.174655 7 1 0 -0.170696 3.348318 1.143455 8 6 0 -0.581586 2.397919 -0.778618 9 1 0 -1.600856 2.340049 -1.174655 10 1 0 -0.170696 3.348318 -1.143455 11 1 0 0.219091 1.144487 -2.433682 12 1 0 0.219091 1.144487 2.433682 13 6 0 -1.029607 -0.359103 0.705236 14 6 0 -1.029607 -0.359103 -0.705236 15 6 0 -0.205326 -1.508762 1.143277 16 6 0 -0.205326 -1.508762 -1.143277 17 8 0 0.370784 -2.075269 0.000000 18 8 0 0.009607 -1.945248 2.242067 19 8 0 0.009607 -1.945248 -2.242067 20 1 0 -1.845601 -0.024807 1.333257 21 1 0 -1.845601 -0.024807 -1.333257 22 1 0 2.281263 0.477952 1.242893 23 1 0 2.281263 0.477952 -1.242893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286397 0.8488512 0.6470222 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0443157281 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986459. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684361518 A.U. after 15 cycles Convg = 0.9840D-08 -V/T = 2.0093 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422817. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4. 36 vectors produced by pass 0 Test12= 2.02D-10 2.56D-07 XBig12= 2.33D-01 1.61D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.02D-10 2.56D-07 XBig12= 2.21D-01 1.65D-01. 36 vectors produced by pass 2 Test12= 2.02D-10 2.56D-07 XBig12= 2.69D-03 9.12D-03. 36 vectors produced by pass 3 Test12= 2.02D-10 2.56D-07 XBig12= 2.83D-05 1.02D-03. 36 vectors produced by pass 4 Test12= 2.02D-10 2.56D-07 XBig12= 1.92D-07 5.31D-05. 13 vectors produced by pass 5 Test12= 2.02D-10 2.56D-07 XBig12= 7.15D-10 3.41D-06. Inverted reduced A of dimension 193 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20165 -19.14492 -19.14492 -10.32323 -10.32321 Alpha occ. eigenvalues -- -10.23450 -10.23447 -10.22648 -10.22598 -10.21672 Alpha occ. eigenvalues -- -10.21654 -10.21004 -10.20947 -1.12072 -1.05615 Alpha occ. eigenvalues -- -1.01797 -0.87381 -0.81290 -0.77205 -0.76948 Alpha occ. eigenvalues -- -0.68431 -0.63880 -0.62440 -0.61503 -0.57201 Alpha occ. eigenvalues -- -0.53516 -0.50498 -0.49516 -0.48735 -0.47010 Alpha occ. eigenvalues -- -0.45989 -0.44287 -0.43690 -0.43300 -0.42599 Alpha occ. eigenvalues -- -0.42161 -0.39963 -0.38785 -0.38115 -0.36634 Alpha occ. eigenvalues -- -0.35674 -0.34545 -0.31563 -0.29616 -0.27280 Alpha occ. eigenvalues -- -0.26432 -0.24541 Alpha virt. eigenvalues -- -0.06353 -0.05100 0.01290 0.05469 0.05900 Alpha virt. eigenvalues -- 0.09672 0.10306 0.10778 0.12350 0.13828 Alpha virt. eigenvalues -- 0.14131 0.15104 0.16634 0.17587 0.17628 Alpha virt. eigenvalues -- 0.19746 0.20992 0.22059 0.22457 0.25391 Alpha virt. eigenvalues -- 0.26667 0.27620 0.30604 0.32557 0.37925 Alpha virt. eigenvalues -- 0.39817 0.41777 0.43523 0.45268 0.46251 Alpha virt. eigenvalues -- 0.48825 0.49898 0.52626 0.54066 0.54402 Alpha virt. eigenvalues -- 0.55766 0.56085 0.56845 0.59435 0.60816 Alpha virt. eigenvalues -- 0.61860 0.63351 0.64642 0.65688 0.68040 Alpha virt. eigenvalues -- 0.70156 0.71689 0.73311 0.75200 0.77503 Alpha virt. eigenvalues -- 0.77810 0.78350 0.81610 0.82193 0.82396 Alpha virt. eigenvalues -- 0.82913 0.83748 0.84252 0.85460 0.85743 Alpha virt. eigenvalues -- 0.86536 0.87357 0.89765 0.90840 0.91904 Alpha virt. eigenvalues -- 0.94289 0.94495 0.97225 1.00028 1.03491 Alpha virt. eigenvalues -- 1.03892 1.04367 1.07230 1.07868 1.08511 Alpha virt. eigenvalues -- 1.14252 1.15934 1.18537 1.20190 1.23549 Alpha virt. eigenvalues -- 1.24003 1.32859 1.33577 1.36273 1.37613 Alpha virt. eigenvalues -- 1.40596 1.41647 1.44045 1.45508 1.48087 Alpha virt. eigenvalues -- 1.50998 1.52795 1.52969 1.61422 1.63882 Alpha virt. eigenvalues -- 1.69073 1.71776 1.72126 1.73296 1.75875 Alpha virt. eigenvalues -- 1.77799 1.78115 1.80209 1.80258 1.81913 Alpha virt. eigenvalues -- 1.82480 1.85252 1.85296 1.88040 1.90068 Alpha virt. eigenvalues -- 1.93262 1.94911 1.96008 1.98912 2.01349 Alpha virt. eigenvalues -- 2.02972 2.04380 2.08125 2.09115 2.10787 Alpha virt. eigenvalues -- 2.13247 2.14252 2.22121 2.23339 2.25159 Alpha virt. eigenvalues -- 2.26858 2.29381 2.29462 2.32614 2.36528 Alpha virt. eigenvalues -- 2.37369 2.38864 2.41576 2.42390 2.46655 Alpha virt. eigenvalues -- 2.51850 2.56584 2.58107 2.61809 2.64436 Alpha virt. eigenvalues -- 2.65304 2.67377 2.67595 2.68412 2.70202 Alpha virt. eigenvalues -- 2.72480 2.80868 2.83283 2.88676 2.90778 Alpha virt. eigenvalues -- 2.99310 3.02559 3.06315 3.14428 3.23688 Alpha virt. eigenvalues -- 4.03750 4.09505 4.10882 4.17927 4.29260 Alpha virt. eigenvalues -- 4.33800 4.41222 4.42028 4.50625 4.55385 Alpha virt. eigenvalues -- 4.55625 4.75777 4.93747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899779 0.519469 -0.043616 0.537817 -0.031666 0.003861 2 C 0.519469 4.991890 -0.021285 -0.043616 0.373125 -0.033893 3 C -0.043616 -0.021285 4.991890 0.519469 -0.032757 0.001381 4 C 0.537817 -0.043616 0.519469 4.899779 -0.027799 0.000701 5 C -0.031666 0.373125 -0.032757 -0.027799 5.058237 0.364948 6 H 0.003861 -0.033893 0.001381 0.000701 0.364948 0.586373 7 H -0.005706 -0.035842 0.001635 0.001771 0.374769 -0.037626 8 C -0.027799 -0.032757 0.373125 -0.031666 0.329688 -0.029630 9 H 0.000701 0.001381 -0.033893 0.003861 -0.029630 -0.009454 10 H 0.001771 0.001635 -0.035842 -0.005706 -0.032307 0.004240 11 H 0.006727 0.000262 0.364957 -0.038200 0.004781 -0.000143 12 H -0.038200 0.364957 0.000262 0.006727 -0.044094 -0.001303 13 C -0.007288 0.130568 -0.019982 -0.031334 -0.015745 -0.005434 14 C -0.031334 -0.019982 0.130568 -0.007288 -0.011665 0.001320 15 C -0.002848 -0.007182 0.000245 -0.000660 0.000938 0.000249 16 C -0.000660 0.000245 -0.007182 -0.002848 0.000128 -0.000019 17 O 0.003458 -0.002073 -0.002073 0.003458 -0.000010 0.000000 18 O -0.001891 -0.002539 0.000019 0.000128 0.000090 0.000002 19 O 0.000128 0.000019 -0.002539 -0.001891 0.000000 0.000000 20 H 0.000543 -0.011127 0.001117 0.000643 -0.003388 0.004465 21 H 0.000643 0.001117 -0.011127 0.000543 -0.000322 -0.000255 22 H 0.372396 -0.046893 0.005452 -0.045189 0.004855 -0.000150 23 H -0.045189 0.005452 -0.046893 0.372396 -0.000090 0.000013 7 8 9 10 11 12 1 C -0.005706 -0.027799 0.000701 0.001771 0.006727 -0.038200 2 C -0.035842 -0.032757 0.001381 0.001635 0.000262 0.364957 3 C 0.001635 0.373125 -0.033893 -0.035842 0.364957 0.000262 4 C 0.001771 -0.031666 0.003861 -0.005706 -0.038200 0.006727 5 C 0.374769 0.329688 -0.029630 -0.032307 0.004781 -0.044094 6 H -0.037626 -0.029630 -0.009454 0.004240 -0.000143 -0.001303 7 H 0.572132 -0.032307 0.004240 -0.011257 -0.000096 -0.000977 8 C -0.032307 5.058237 0.364948 0.374769 -0.044094 0.004781 9 H 0.004240 0.364948 0.586373 -0.037626 -0.001303 -0.000143 10 H -0.011257 0.374769 -0.037626 0.572132 -0.000977 -0.000096 11 H -0.000096 -0.044094 -0.001303 -0.000977 0.559909 -0.000006 12 H -0.000977 0.004781 -0.000143 -0.000096 -0.000006 0.559909 13 C 0.002456 -0.011665 0.001320 0.000202 0.001603 -0.016467 14 C 0.000202 -0.015745 -0.005434 0.002456 -0.016467 0.001603 15 C -0.000033 0.000128 -0.000019 0.000002 -0.000021 -0.000288 16 C 0.000002 0.000938 0.000249 -0.000033 -0.000288 -0.000021 17 O 0.000000 -0.000010 0.000000 0.000000 0.000071 0.000071 18 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.002894 19 O 0.000000 0.000090 0.000002 -0.000001 0.002894 0.000000 20 H 0.000052 -0.000322 -0.000255 0.000015 -0.000049 -0.000269 21 H 0.000015 -0.003388 0.004465 0.000052 -0.000269 -0.000049 22 H -0.000059 -0.000090 0.000013 -0.000003 -0.000119 -0.006334 23 H -0.000003 0.004855 -0.000150 -0.000059 -0.006334 -0.000119 13 14 15 16 17 18 1 C -0.007288 -0.031334 -0.002848 -0.000660 0.003458 -0.001891 2 C 0.130568 -0.019982 -0.007182 0.000245 -0.002073 -0.002539 3 C -0.019982 0.130568 0.000245 -0.007182 -0.002073 0.000019 4 C -0.031334 -0.007288 -0.000660 -0.002848 0.003458 0.000128 5 C -0.015745 -0.011665 0.000938 0.000128 -0.000010 0.000090 6 H -0.005434 0.001320 0.000249 -0.000019 0.000000 0.000002 7 H 0.002456 0.000202 -0.000033 0.000002 0.000000 -0.000001 8 C -0.011665 -0.015745 0.000128 0.000938 -0.000010 0.000000 9 H 0.001320 -0.005434 -0.000019 0.000249 0.000000 0.000000 10 H 0.000202 0.002456 0.000002 -0.000033 0.000000 0.000000 11 H 0.001603 -0.016467 -0.000021 -0.000288 0.000071 0.000000 12 H -0.016467 0.001603 -0.000288 -0.000021 0.000071 0.002894 13 C 5.416253 0.344511 0.323080 -0.032401 -0.099361 -0.074537 14 C 0.344511 5.416253 -0.032401 0.323080 -0.099361 0.003570 15 C 0.323080 -0.032401 4.307088 -0.023560 0.215775 0.610993 16 C -0.032401 0.323080 -0.023560 4.307088 0.215775 0.000063 17 O -0.099361 -0.099361 0.215775 0.215775 8.357606 -0.065172 18 O -0.074537 0.003570 0.610993 0.000063 -0.065172 7.983514 19 O 0.003570 -0.074537 0.000063 0.610993 -0.065172 -0.000027 20 H 0.355421 -0.029956 -0.025922 0.003594 0.002638 0.000390 21 H -0.029956 0.355421 0.003594 -0.025922 0.002638 -0.000033 22 H 0.000934 -0.000064 0.001397 -0.000064 -0.000274 0.000185 23 H -0.000064 0.000934 -0.000064 0.001397 -0.000274 0.000002 19 20 21 22 23 1 C 0.000128 0.000543 0.000643 0.372396 -0.045189 2 C 0.000019 -0.011127 0.001117 -0.046893 0.005452 3 C -0.002539 0.001117 -0.011127 0.005452 -0.046893 4 C -0.001891 0.000643 0.000543 -0.045189 0.372396 5 C 0.000000 -0.003388 -0.000322 0.004855 -0.000090 6 H 0.000000 0.004465 -0.000255 -0.000150 0.000013 7 H 0.000000 0.000052 0.000015 -0.000059 -0.000003 8 C 0.000090 -0.000322 -0.003388 -0.000090 0.004855 9 H 0.000002 -0.000255 0.004465 0.000013 -0.000150 10 H -0.000001 0.000015 0.000052 -0.000003 -0.000059 11 H 0.002894 -0.000049 -0.000269 -0.000119 -0.006334 12 H 0.000000 -0.000269 -0.000049 -0.006334 -0.000119 13 C 0.003570 0.355421 -0.029956 0.000934 -0.000064 14 C -0.074537 -0.029956 0.355421 -0.000064 0.000934 15 C 0.000063 -0.025922 0.003594 0.001397 -0.000064 16 C 0.610993 0.003594 -0.025922 -0.000064 0.001397 17 O -0.065172 0.002638 0.002638 -0.000274 -0.000274 18 O -0.000027 0.000390 -0.000033 0.000185 0.000002 19 O 7.983514 -0.000033 0.000390 0.000002 0.000185 20 H -0.000033 0.528274 -0.002781 -0.000075 0.000008 21 H 0.000390 -0.002781 0.528274 0.000008 -0.000075 22 H 0.000002 -0.000075 0.000008 0.557750 -0.006360 23 H 0.000185 0.000008 -0.000075 -0.006360 0.557750 Mulliken atomic charges: 1 1 C -0.111095 2 C -0.132931 3 C -0.132931 4 C -0.111095 5 C -0.282084 6 H 0.150355 7 H 0.166634 8 C -0.282084 9 H 0.150355 10 H 0.166634 11 H 0.167163 12 H 0.167163 13 C -0.235686 14 C -0.235686 15 C 0.629446 16 C 0.629446 17 O -0.467712 18 O -0.457649 19 O -0.457649 20 H 0.177019 21 H 0.177019 22 H 0.162685 23 H 0.162685 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051590 2 C 0.034232 3 C 0.034232 4 C 0.051590 5 C 0.034905 8 C 0.034905 13 C -0.058667 14 C -0.058667 15 C 0.629446 16 C 0.629446 17 O -0.467712 18 O -0.457649 19 O -0.457649 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.450679 2 C -0.530007 3 C -0.530007 4 C -0.450679 5 C -0.988345 6 H 0.431897 7 H 0.625054 8 C -0.988345 9 H 0.431897 10 H 0.625054 11 H 0.507414 12 H 0.507414 13 C -0.577514 14 C -0.577514 15 C -0.391824 16 C -0.391824 17 O -0.169159 18 O 0.424032 19 O 0.424032 20 H 0.526039 21 H 0.526039 22 H 0.508513 23 H 0.508513 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057834 2 C -0.022593 3 C -0.022593 4 C 0.057834 5 C 0.068606 6 H 0.000000 7 H 0.000000 8 C 0.068606 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.051475 14 C -0.051475 15 C -0.391824 16 C -0.391824 17 O -0.169159 18 O 0.424032 19 O 0.424032 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1918.0337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4942 Y= 5.9436 Z= 0.0000 Tot= 6.1286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9682 YY= -81.4181 ZZ= -82.1794 XY= 0.9072 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5537 YY= -3.8962 ZZ= -4.6575 XY= 0.9072 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6557 YYY= 12.7242 ZZZ= 0.0000 XYY= -9.3130 XXY= -7.8690 XXZ= 0.0000 XZZ= -0.4723 YZZ= 27.8557 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.7114 YYYY= -1275.7080 ZZZZ= -846.1352 XXXY= -12.8930 XXXZ= 0.0000 YYYX= 4.0294 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -281.7951 XXZZ= -182.2158 YYZZ= -393.9232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7017 N-N= 8.140443157281D+02 E-N=-3.055418315989D+03 KE= 6.070447751141D+02 Symmetry A' KE= 3.421133085072D+02 Symmetry A" KE= 2.649314666068D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 169.453 20.128 184.160 0.000 0.000 227.163 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004726 -0.000021773 0.000000969 2 6 0.004615183 0.005895847 -0.002283129 3 6 0.004615183 0.005895847 0.002283129 4 6 -0.000004726 -0.000021773 -0.000000969 5 6 0.000014226 -0.000024071 0.000321930 6 1 0.000006438 0.000020080 0.000028090 7 1 0.000023139 -0.000004048 0.000000401 8 6 0.000014226 -0.000024071 -0.000321930 9 1 0.000006438 0.000020080 -0.000028090 10 1 0.000023139 -0.000004048 -0.000000401 11 1 0.000005295 0.000014124 -0.000018153 12 1 0.000005295 0.000014124 0.000018153 13 6 -0.004655099 -0.005887767 0.002278451 14 6 -0.004655099 -0.005887767 -0.002278451 15 6 -0.000083886 -0.000011846 0.000139872 16 6 -0.000083886 -0.000011846 -0.000139872 17 8 0.000032391 0.000064846 0.000000000 18 8 -0.000015659 -0.000007068 -0.000182082 19 8 -0.000015659 -0.000007068 0.000182082 20 1 0.000077162 -0.000000094 -0.000031152 21 1 0.000077162 -0.000000094 0.000031152 22 1 0.000001733 -0.000005807 0.000002534 23 1 0.000001733 -0.000005807 -0.000002534 ------------------------------------------------------------------- Cartesian Forces: Max 0.005895847 RMS 0.001888007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001840146 RMS 0.000289237 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01187 0.00030 0.00068 0.00169 0.00287 Eigenvalues --- 0.00375 0.00526 0.00546 0.00584 0.00782 Eigenvalues --- 0.00794 0.00843 0.01069 0.01081 0.01151 Eigenvalues --- 0.01274 0.01379 0.01715 0.01757 0.01887 Eigenvalues --- 0.01891 0.02111 0.02168 0.02342 0.02435 Eigenvalues --- 0.03035 0.03080 0.03371 0.03578 0.03697 Eigenvalues --- 0.04337 0.04437 0.05757 0.06183 0.06421 Eigenvalues --- 0.07096 0.07781 0.08544 0.08951 0.09492 Eigenvalues --- 0.10702 0.13497 0.14726 0.16784 0.19769 Eigenvalues --- 0.22187 0.22686 0.23360 0.24303 0.25009 Eigenvalues --- 0.25449 0.26487 0.26847 0.27289 0.28239 Eigenvalues --- 0.29935 0.32828 0.33158 0.36132 0.36166 Eigenvalues --- 0.41391 0.90224 0.91456 Eigenvectors required to have negative eigenvalues: R7 R13 R30 R29 R8 1 0.31666 0.31666 0.22195 0.22195 0.17309 R14 R15 R9 R16 R3 1 0.17309 0.16573 0.16573 0.13982 0.13982 RFO step: Lambda0=1.799872781D-03 Lambda=-2.91732329D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01024545 RMS(Int)= 0.00038459 Iteration 2 RMS(Cart)= 0.00021525 RMS(Int)= 0.00024848 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00024848 ClnCor: largest displacement from symmetrization is 3.75D-06 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65590 0.00020 0.00000 -0.02236 -0.02229 2.63361 R2 2.62805 -0.00032 0.00000 0.01814 0.01843 2.64648 R3 5.32320 -0.00113 0.00000 0.03005 0.03017 5.35337 R4 2.05352 0.00000 0.00000 0.00001 0.00001 2.05352 R5 2.86717 0.00019 0.00000 -0.00369 -0.00358 2.86358 R6 2.05506 0.00043 0.00000 0.00007 0.00016 2.05522 R7 4.15740 -0.00184 0.00000 0.09609 0.09583 4.25322 R8 5.37717 -0.00098 0.00000 0.03276 0.03243 5.40960 R9 4.71377 -0.00107 0.00000 0.01451 0.01446 4.72823 R10 2.65590 0.00020 0.00000 -0.02236 -0.02229 2.63361 R11 2.86717 0.00019 0.00000 -0.00369 -0.00358 2.86358 R12 2.05506 0.00043 0.00000 0.00007 0.00016 2.05522 R13 4.15740 -0.00184 0.00000 0.09609 0.09583 4.25322 R14 5.37717 -0.00098 0.00000 0.03276 0.03243 5.40960 R15 4.71377 -0.00107 0.00000 0.01451 0.01446 4.72823 R16 5.32320 -0.00113 0.00000 0.03005 0.03017 5.35337 R17 2.05352 0.00000 0.00000 0.00001 0.00001 2.05352 R18 2.06932 -0.00015 0.00000 0.00002 -0.00005 2.06927 R19 2.07457 0.00000 0.00000 0.00032 0.00032 2.07489 R20 2.94275 0.00008 0.00000 0.00139 0.00149 2.94424 R21 5.28018 -0.00070 0.00000 0.03406 0.03394 5.31412 R22 5.26924 -0.00035 0.00000 -0.03523 -0.03490 5.23434 R23 5.28857 -0.00024 0.00000 -0.00175 -0.00171 5.28686 R24 2.06932 -0.00015 0.00000 0.00002 -0.00005 2.06927 R25 2.07457 0.00000 0.00000 0.00032 0.00032 2.07489 R26 5.28018 -0.00070 0.00000 0.03406 0.03394 5.31412 R27 5.26924 -0.00035 0.00000 -0.03523 -0.03490 5.23434 R28 5.28857 -0.00024 0.00000 -0.00175 -0.00171 5.28686 R29 4.93054 -0.00108 0.00000 0.06669 0.06656 4.99710 R30 4.93054 -0.00108 0.00000 0.06669 0.06656 4.99710 R31 2.66541 0.00046 0.00000 -0.02564 -0.02570 2.63970 R32 2.79848 0.00045 0.00000 -0.00276 -0.00247 2.79600 R33 2.04581 0.00048 0.00000 -0.00154 -0.00113 2.04467 R34 2.79848 0.00045 0.00000 -0.00276 -0.00247 2.79600 R35 2.04581 0.00048 0.00000 -0.00154 -0.00113 2.04467 R36 2.64556 0.00006 0.00000 0.00035 0.00009 2.64565 R37 2.27086 -0.00017 0.00000 0.00014 0.00014 2.27100 R38 2.64556 0.00006 0.00000 0.00035 0.00009 2.64565 R39 2.27086 -0.00017 0.00000 0.00014 0.00014 2.27100 A1 2.06107 -0.00009 0.00000 0.00557 0.00540 2.06647 A2 2.09755 0.00012 0.00000 -0.00120 -0.00059 2.09696 A3 1.57431 0.00007 0.00000 -0.00413 -0.00414 1.57016 A4 2.09887 -0.00006 0.00000 -0.00760 -0.00814 2.09073 A5 2.05239 0.00011 0.00000 -0.02864 -0.02881 2.02358 A6 2.06889 -0.00008 0.00000 0.01585 0.01527 2.08415 A7 2.06921 -0.00011 0.00000 0.00621 0.00580 2.07502 A8 1.43883 0.00001 0.00000 -0.01978 -0.01969 1.41914 A9 2.19972 0.00039 0.00000 -0.02054 -0.02072 2.17900 A10 2.03139 -0.00017 0.00000 0.00361 0.00311 2.03449 A11 2.20812 0.00051 0.00000 -0.02187 -0.02179 2.18633 A12 1.50703 0.00014 0.00000 -0.00759 -0.00750 1.49953 A13 1.46672 0.00007 0.00000 -0.01198 -0.01174 1.45498 A14 0.84800 0.00036 0.00000 -0.00207 -0.00229 0.84572 A15 2.06889 -0.00008 0.00000 0.01585 0.01527 2.08415 A16 2.06921 -0.00011 0.00000 0.00621 0.00580 2.07502 A17 1.43883 0.00001 0.00000 -0.01978 -0.01969 1.41914 A18 2.19972 0.00039 0.00000 -0.02054 -0.02072 2.17900 A19 2.03139 -0.00017 0.00000 0.00361 0.00311 2.03449 A20 2.20812 0.00051 0.00000 -0.02187 -0.02179 2.18633 A21 1.50703 0.00014 0.00000 -0.00759 -0.00750 1.49953 A22 1.46672 0.00007 0.00000 -0.01198 -0.01174 1.45498 A23 0.84800 0.00036 0.00000 -0.00207 -0.00229 0.84572 A24 2.06107 -0.00009 0.00000 0.00557 0.00540 2.06647 A25 1.57431 0.00007 0.00000 -0.00413 -0.00414 1.57016 A26 2.09887 -0.00006 0.00000 -0.00760 -0.00814 2.09073 A27 2.09755 0.00012 0.00000 -0.00120 -0.00059 2.09696 A28 2.05239 0.00011 0.00000 -0.02864 -0.02881 2.02358 A29 1.92756 -0.00009 0.00000 0.00130 0.00143 1.92899 A30 1.87064 0.00025 0.00000 -0.00202 -0.00200 1.86864 A31 1.96199 -0.00015 0.00000 0.00464 0.00449 1.96648 A32 1.84829 -0.00016 0.00000 -0.00334 -0.00292 1.84536 A33 1.94085 0.00007 0.00000 0.00012 0.00012 1.94097 A34 1.00058 0.00007 0.00000 -0.01385 -0.01356 0.98703 A35 1.90957 0.00009 0.00000 -0.00130 -0.00173 1.90784 A36 2.74649 -0.00018 0.00000 0.01697 0.01677 2.76326 A37 2.59782 -0.00016 0.00000 -0.00554 -0.00508 2.59273 A38 1.54453 0.00003 0.00000 -0.00239 -0.00239 1.54214 A39 1.77104 0.00007 0.00000 0.00451 0.00427 1.77532 A40 1.96199 -0.00015 0.00000 0.00464 0.00449 1.96648 A41 1.92756 -0.00009 0.00000 0.00130 0.00143 1.92899 A42 1.87064 0.00025 0.00000 -0.00202 -0.00200 1.86864 A43 1.94085 0.00007 0.00000 0.00012 0.00012 1.94097 A44 1.90957 0.00009 0.00000 -0.00130 -0.00173 1.90784 A45 1.54453 0.00003 0.00000 -0.00239 -0.00239 1.54214 A46 1.77104 0.00007 0.00000 0.00451 0.00427 1.77532 A47 1.84829 -0.00016 0.00000 -0.00334 -0.00292 1.84536 A48 1.00058 0.00007 0.00000 -0.01385 -0.01356 0.98703 A49 2.74649 -0.00018 0.00000 0.01697 0.01677 2.76326 A50 2.59782 -0.00016 0.00000 -0.00554 -0.00508 2.59273 A51 0.92869 0.00022 0.00000 -0.00602 -0.00617 0.92252 A52 1.30254 0.00023 0.00000 -0.00771 -0.00794 1.29460 A53 0.81111 0.00027 0.00000 -0.01017 -0.01018 0.80093 A54 1.56729 -0.00007 0.00000 0.00413 0.00414 1.57143 A55 1.43754 0.00002 0.00000 -0.02045 -0.02038 1.41716 A56 2.12602 0.00035 0.00000 -0.04572 -0.04543 2.08059 A57 0.86251 0.00010 0.00000 -0.00421 -0.00434 0.85817 A58 1.87163 0.00001 0.00000 -0.00102 -0.00106 1.87057 A59 0.84630 0.00022 0.00000 -0.00814 -0.00815 0.83815 A60 1.59706 -0.00003 0.00000 0.00239 0.00239 1.59945 A61 2.30365 0.00025 0.00000 -0.02617 -0.02619 2.27747 A62 0.96522 0.00014 0.00000 -0.00704 -0.00713 0.95809 A63 1.73933 -0.00001 0.00000 0.00269 0.00271 1.74203 A64 2.51965 0.00024 0.00000 -0.02308 -0.02326 2.49639 A65 0.98966 0.00008 0.00000 -0.02957 -0.02919 0.96046 A66 2.29490 0.00019 0.00000 -0.00617 -0.00614 2.28876 A67 1.55584 0.00009 0.00000 -0.01669 -0.01669 1.53915 A68 1.36789 0.00009 0.00000 -0.03539 -0.03508 1.33281 A69 1.87108 -0.00011 0.00000 0.00429 0.00412 1.87521 A70 2.18966 -0.00011 0.00000 0.01841 0.01766 2.20732 A71 2.08022 0.00002 0.00000 0.01345 0.01201 2.09223 A72 0.86251 0.00010 0.00000 -0.00421 -0.00434 0.85817 A73 1.87163 0.00001 0.00000 -0.00102 -0.00106 1.87057 A74 0.92869 0.00022 0.00000 -0.00602 -0.00617 0.92252 A75 1.30254 0.00023 0.00000 -0.00771 -0.00794 1.29460 A76 0.81111 0.00027 0.00000 -0.01017 -0.01018 0.80093 A77 1.56729 -0.00007 0.00000 0.00413 0.00414 1.57143 A78 1.43754 0.00002 0.00000 -0.02045 -0.02038 1.41716 A79 2.12602 0.00035 0.00000 -0.04572 -0.04543 2.08059 A80 0.84630 0.00022 0.00000 -0.00814 -0.00815 0.83815 A81 1.59706 -0.00003 0.00000 0.00239 0.00239 1.59945 A82 2.30365 0.00025 0.00000 -0.02617 -0.02619 2.27747 A83 0.96522 0.00014 0.00000 -0.00704 -0.00713 0.95809 A84 1.73933 -0.00001 0.00000 0.00269 0.00271 1.74203 A85 2.51965 0.00024 0.00000 -0.02308 -0.02326 2.49639 A86 0.98966 0.00008 0.00000 -0.02958 -0.02919 0.96046 A87 2.29490 0.00019 0.00000 -0.00617 -0.00614 2.28876 A88 1.55584 0.00009 0.00000 -0.01669 -0.01669 1.53915 A89 1.36789 0.00009 0.00000 -0.03539 -0.03508 1.33281 A90 1.87108 -0.00011 0.00000 0.00429 0.00412 1.87521 A91 2.18966 -0.00011 0.00000 0.01841 0.01766 2.20732 A92 2.08022 0.00002 0.00000 0.01345 0.01201 2.09223 A93 1.97090 0.00003 0.00000 -0.00688 -0.00694 1.96396 A94 1.83177 0.00024 0.00000 -0.00881 -0.00880 1.82296 A95 1.87721 0.00009 0.00000 -0.00205 -0.00179 1.87542 A96 2.28102 0.00001 0.00000 0.00164 0.00151 2.28254 A97 2.12484 -0.00010 0.00000 0.00049 0.00034 2.12518 A98 1.97090 0.00003 0.00000 -0.00688 -0.00694 1.96396 A99 1.83177 0.00024 0.00000 -0.00881 -0.00880 1.82296 A100 1.87721 0.00009 0.00000 -0.00205 -0.00179 1.87542 A101 2.28102 0.00001 0.00000 0.00164 0.00151 2.28254 A102 2.12484 -0.00010 0.00000 0.00049 0.00034 2.12518 A103 1.91114 0.00001 0.00000 -0.00323 -0.00346 1.90768 D1 -0.67254 -0.00054 0.00000 0.04188 0.04223 -0.63031 D2 2.98056 0.00024 0.00000 -0.01258 -0.01256 2.96800 D3 1.55571 0.00004 0.00000 0.00881 0.00888 1.56458 D4 1.15743 -0.00006 0.00000 0.01459 0.01450 1.17194 D5 2.71001 -0.00039 0.00000 0.05783 0.05823 2.76824 D6 0.07992 0.00038 0.00000 0.00337 0.00345 0.08337 D7 -1.34493 0.00019 0.00000 0.02476 0.02488 -1.32005 D8 -1.74320 0.00009 0.00000 0.03054 0.03051 -1.71269 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.76124 0.00029 0.00000 -0.02555 -0.02563 -0.78687 D11 -2.90045 0.00012 0.00000 0.01504 0.01488 -2.88557 D12 0.76124 -0.00029 0.00000 0.02555 0.02563 0.78687 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.13920 -0.00017 0.00000 0.04060 0.04051 -2.09870 D15 2.90045 -0.00012 0.00000 -0.01504 -0.01488 2.88557 D16 2.13920 0.00017 0.00000 -0.04060 -0.04051 2.09870 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.60622 -0.00001 0.00000 -0.00007 -0.00005 -1.60627 D19 -1.74662 0.00001 0.00000 -0.00205 -0.00205 -1.74867 D20 -2.73132 -0.00006 0.00000 0.00356 0.00351 -2.72781 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.87435 -0.00010 0.00000 0.00468 0.00450 1.87885 D23 -2.31922 0.00000 0.00000 -0.00144 -0.00118 -2.32040 D24 2.49921 -0.00003 0.00000 0.02210 0.02192 2.52113 D25 2.35881 -0.00001 0.00000 0.02013 0.01992 2.37873 D26 1.37411 -0.00008 0.00000 0.02573 0.02548 1.39959 D27 -2.17776 -0.00002 0.00000 0.02217 0.02197 -2.15579 D28 -0.30341 -0.00012 0.00000 0.02685 0.02647 -0.27693 D29 1.78621 -0.00001 0.00000 0.02073 0.02079 1.80700 D30 2.81545 0.00041 0.00000 -0.03508 -0.03539 2.78007 D31 -1.46213 0.00031 0.00000 -0.03949 -0.03922 -1.50135 D32 0.63665 0.00049 0.00000 -0.03966 -0.04000 0.59665 D33 -0.82674 -0.00034 0.00000 0.01887 0.01883 -0.80791 D34 1.17886 -0.00043 0.00000 0.01446 0.01500 1.19385 D35 -3.00555 -0.00025 0.00000 0.01429 0.01422 -2.99133 D36 1.02666 0.00009 0.00000 -0.00479 -0.00476 1.02191 D37 3.03226 0.00000 0.00000 -0.00921 -0.00859 3.02367 D38 -1.15214 0.00018 0.00000 -0.00937 -0.00937 -1.16151 D39 -0.54488 -0.00014 0.00000 0.01236 0.01231 -0.53257 D40 1.80723 -0.00005 0.00000 -0.00005 -0.00006 1.80717 D41 1.55111 -0.00009 0.00000 0.01112 0.01118 1.56229 D42 -2.37997 0.00000 0.00000 -0.00128 -0.00119 -2.38116 D43 -2.62970 -0.00001 0.00000 0.00166 0.00171 -2.62799 D44 -0.27759 0.00009 0.00000 -0.01075 -0.01066 -0.28825 D45 2.16527 0.00002 0.00000 0.01097 0.01079 2.17606 D46 -1.76581 0.00012 0.00000 -0.00144 -0.00158 -1.76739 D47 0.67254 0.00054 0.00000 -0.04188 -0.04223 0.63031 D48 -2.71001 0.00039 0.00000 -0.05783 -0.05823 -2.76824 D49 -2.98056 -0.00024 0.00000 0.01258 0.01256 -2.96800 D50 -0.07992 -0.00038 0.00000 -0.00337 -0.00345 -0.08337 D51 -1.55571 -0.00004 0.00000 -0.00881 -0.00888 -1.56458 D52 1.34493 -0.00019 0.00000 -0.02476 -0.02488 1.32005 D53 -1.15743 0.00006 0.00000 -0.01459 -0.01450 -1.17194 D54 1.74320 -0.00009 0.00000 -0.03054 -0.03051 1.71269 D55 -0.63665 -0.00049 0.00000 0.03966 0.04000 -0.59665 D56 -2.81545 -0.00041 0.00000 0.03508 0.03539 -2.78007 D57 1.46213 -0.00031 0.00000 0.03949 0.03922 1.50135 D58 3.00555 0.00025 0.00000 -0.01429 -0.01422 2.99133 D59 0.82674 0.00034 0.00000 -0.01887 -0.01883 0.80791 D60 -1.17886 0.00043 0.00000 -0.01446 -0.01500 -1.19385 D61 1.15214 -0.00018 0.00000 0.00937 0.00937 1.16151 D62 -1.02666 -0.00009 0.00000 0.00479 0.00476 -1.02191 D63 -3.03226 0.00000 0.00000 0.00921 0.00859 -3.02367 D64 0.54488 0.00014 0.00000 -0.01236 -0.01231 0.53257 D65 -1.80723 0.00005 0.00000 0.00005 0.00006 -1.80717 D66 -1.55111 0.00009 0.00000 -0.01112 -0.01118 -1.56229 D67 2.37997 0.00000 0.00000 0.00128 0.00119 2.38116 D68 2.62970 0.00001 0.00000 -0.00166 -0.00171 2.62799 D69 0.27759 -0.00009 0.00000 0.01075 0.01066 0.28825 D70 -2.16527 -0.00002 0.00000 -0.01097 -0.01079 -2.17606 D71 1.76581 -0.00012 0.00000 0.00144 0.00158 1.76739 D72 1.60622 0.00001 0.00000 0.00007 0.00005 1.60627 D73 1.74662 -0.00001 0.00000 0.00205 0.00205 1.74867 D74 2.73132 0.00006 0.00000 -0.00356 -0.00351 2.72781 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 -1.87435 0.00010 0.00000 -0.00468 -0.00450 -1.87885 D77 2.31922 0.00000 0.00000 0.00144 0.00118 2.32040 D78 -2.49921 0.00003 0.00000 -0.02210 -0.02192 -2.52113 D79 -2.35881 0.00001 0.00000 -0.02013 -0.01992 -2.37873 D80 -1.37411 0.00008 0.00000 -0.02573 -0.02548 -1.39959 D81 2.17776 0.00002 0.00000 -0.02217 -0.02197 2.15579 D82 0.30341 0.00012 0.00000 -0.02685 -0.02647 0.27693 D83 -1.78621 0.00001 0.00000 -0.02073 -0.02079 -1.80700 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 2.17148 -0.00018 0.00000 0.00529 0.00539 2.17687 D86 -2.07613 -0.00028 0.00000 0.00047 0.00084 -2.07529 D87 0.81849 -0.00042 0.00000 0.02393 0.02393 0.84242 D88 1.13828 -0.00028 0.00000 0.01866 0.01852 1.15680 D89 -2.17148 0.00018 0.00000 -0.00529 -0.00539 -2.17687 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 2.03558 -0.00010 0.00000 -0.00482 -0.00455 2.03103 D92 -1.35299 -0.00024 0.00000 0.01864 0.01854 -1.33445 D93 -1.03320 -0.00010 0.00000 0.01337 0.01313 -1.02007 D94 2.07613 0.00028 0.00000 -0.00047 -0.00084 2.07529 D95 -2.03558 0.00010 0.00000 0.00482 0.00455 -2.03103 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 2.89462 -0.00014 0.00000 0.02345 0.02309 2.91771 D98 -3.06878 0.00000 0.00000 0.01818 0.01768 -3.05109 D99 -0.81849 0.00042 0.00000 -0.02393 -0.02393 -0.84242 D100 1.35299 0.00024 0.00000 -0.01863 -0.01854 1.33445 D101 -2.89462 0.00014 0.00000 -0.02345 -0.02309 -2.91771 D102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D103 0.31979 0.00014 0.00000 -0.00527 -0.00541 0.31438 D104 -1.13828 0.00028 0.00000 -0.01866 -0.01852 -1.15680 D105 1.03320 0.00010 0.00000 -0.01336 -0.01313 1.02007 D106 3.06878 0.00000 0.00000 -0.01818 -0.01768 3.05109 D107 -0.31979 -0.00014 0.00000 0.00527 0.00541 -0.31438 D108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D109 -0.95252 0.00002 0.00000 -0.03571 -0.03604 -0.98856 D110 0.11015 0.00018 0.00000 -0.04324 -0.04351 0.06663 D111 -2.49928 0.00008 0.00000 -0.03882 -0.03915 -2.53843 D112 -0.49311 -0.00001 0.00000 -0.04205 -0.04246 -0.53557 D113 1.54676 -0.00006 0.00000 0.00311 0.00311 1.54987 D114 2.60943 0.00011 0.00000 -0.00443 -0.00436 2.60507 D115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D116 2.00617 -0.00008 0.00000 -0.00324 -0.00331 2.00286 D117 0.93861 -0.00035 0.00000 0.02589 0.02571 0.96431 D118 -1.54676 0.00006 0.00000 -0.00311 -0.00311 -1.54987 D119 -2.60943 -0.00011 0.00000 0.00443 0.00436 -2.60507 D120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D121 -2.00617 0.00008 0.00000 0.00323 0.00331 -2.00286 D122 0.95252 -0.00002 0.00000 0.03571 0.03604 0.98856 D123 -0.11015 -0.00018 0.00000 0.04324 0.04351 -0.06663 D124 2.49928 -0.00008 0.00000 0.03881 0.03915 2.53843 D125 0.49311 0.00001 0.00000 0.04205 0.04246 0.53557 D126 -0.93861 0.00035 0.00000 -0.02589 -0.02571 -0.96431 D127 -0.41923 -0.00012 0.00000 0.00357 0.00365 -0.41558 D128 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D129 -0.92831 -0.00022 0.00000 0.00593 0.00608 -0.92223 D130 -1.29797 -0.00022 0.00000 0.00724 0.00746 -1.29051 D131 -0.39635 -0.00012 0.00000 0.00290 0.00297 -0.39338 D132 1.43016 0.00000 0.00000 -0.02034 -0.02027 1.40989 D133 -2.27138 -0.00034 0.00000 0.04759 0.04792 -2.22346 D134 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D135 0.41923 0.00012 0.00000 -0.00357 -0.00365 0.41558 D136 -0.50908 -0.00010 0.00000 0.00237 0.00243 -0.50665 D137 -0.87874 -0.00010 0.00000 0.00367 0.00381 -0.87493 D138 0.02287 0.00000 0.00000 -0.00066 -0.00068 0.02220 D139 1.84938 0.00012 0.00000 -0.02390 -0.02391 1.82547 D140 -1.85215 -0.00022 0.00000 0.04403 0.04427 -1.80788 D141 0.50908 0.00010 0.00000 -0.00236 -0.00243 0.50665 D142 0.92831 0.00022 0.00000 -0.00593 -0.00608 0.92223 D143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D144 -0.36966 0.00000 0.00000 0.00131 0.00138 -0.36828 D145 0.53196 0.00010 0.00000 -0.00303 -0.00311 0.52885 D146 2.35847 0.00022 0.00000 -0.02627 -0.02634 2.33212 D147 -1.34307 -0.00012 0.00000 0.04166 0.04184 -1.30122 D148 0.87874 0.00010 0.00000 -0.00367 -0.00381 0.87493 D149 1.29797 0.00022 0.00000 -0.00724 -0.00746 1.29051 D150 0.36966 0.00000 0.00000 -0.00131 -0.00138 0.36828 D151 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D152 0.90161 0.00010 0.00000 -0.00433 -0.00449 0.89713 D153 2.72812 0.00022 0.00000 -0.02758 -0.02772 2.70040 D154 -0.97341 -0.00012 0.00000 0.04036 0.04046 -0.93295 D155 -0.02287 0.00000 0.00000 0.00066 0.00068 -0.02220 D156 0.39635 0.00012 0.00000 -0.00290 -0.00297 0.39338 D157 -0.53196 -0.00010 0.00000 0.00303 0.00311 -0.52885 D158 -0.90161 -0.00010 0.00000 0.00434 0.00449 -0.89713 D159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D160 1.82651 0.00012 0.00000 -0.02324 -0.02324 1.80327 D161 -1.87502 -0.00022 0.00000 0.04469 0.04495 -1.83008 D162 -1.84938 -0.00012 0.00000 0.02390 0.02391 -1.82547 D163 -1.43016 0.00000 0.00000 0.02034 0.02027 -1.40989 D164 -2.35847 -0.00022 0.00000 0.02627 0.02634 -2.33212 D165 -2.72812 -0.00022 0.00000 0.02758 0.02772 -2.70040 D166 -1.82651 -0.00012 0.00000 0.02324 0.02324 -1.80327 D167 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D168 2.58165 -0.00034 0.00000 0.06793 0.06819 2.64984 D169 1.85215 0.00022 0.00000 -0.04403 -0.04427 1.80788 D170 2.27138 0.00034 0.00000 -0.04759 -0.04792 2.22346 D171 1.34307 0.00012 0.00000 -0.04166 -0.04184 1.30122 D172 0.97341 0.00012 0.00000 -0.04035 -0.04046 0.93295 D173 1.87502 0.00022 0.00000 -0.04469 -0.04495 1.83008 D174 -2.58165 0.00034 0.00000 -0.06793 -0.06819 -2.64984 D175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D176 -1.42191 0.00015 0.00000 -0.00088 -0.00081 -1.42272 D177 1.70357 0.00011 0.00000 0.00480 0.00488 1.70845 D178 -1.78834 0.00011 0.00000 0.00471 0.00481 -1.78352 D179 1.33714 0.00007 0.00000 0.01039 0.01051 1.34765 D180 -2.29037 -0.00006 0.00000 0.02438 0.02383 -2.26654 D181 0.83510 -0.00010 0.00000 0.03006 0.02953 0.86463 D182 -2.22717 -0.00011 0.00000 0.00878 0.00874 -2.21843 D183 0.89831 -0.00015 0.00000 0.01446 0.01444 0.91275 D184 0.10365 0.00010 0.00000 -0.00361 -0.00358 0.10007 D185 -3.05405 0.00006 0.00000 0.00207 0.00211 -3.05194 D186 2.72677 -0.00026 0.00000 0.06140 0.06163 2.78840 D187 -0.43093 -0.00030 0.00000 0.06708 0.06732 -0.36361 D188 1.42191 -0.00015 0.00000 0.00088 0.00081 1.42272 D189 -1.70357 -0.00011 0.00000 -0.00480 -0.00488 -1.70845 D190 1.78834 -0.00011 0.00000 -0.00471 -0.00481 1.78352 D191 -1.33714 -0.00007 0.00000 -0.01039 -0.01051 -1.34765 D192 2.29037 0.00006 0.00000 -0.02438 -0.02383 2.26654 D193 -0.83510 0.00010 0.00000 -0.03006 -0.02953 -0.86463 D194 2.22717 0.00011 0.00000 -0.00878 -0.00874 2.21843 D195 -0.89831 0.00015 0.00000 -0.01447 -0.01444 -0.91275 D196 -0.10365 -0.00010 0.00000 0.00361 0.00358 -0.10007 D197 3.05405 -0.00006 0.00000 -0.00207 -0.00211 3.05194 D198 -2.72677 0.00026 0.00000 -0.06140 -0.06163 -2.78840 D199 0.43093 0.00030 0.00000 -0.06709 -0.06732 0.36361 D200 -1.09614 0.00017 0.00000 -0.01883 -0.01889 -1.11503 D201 -0.17210 -0.00017 0.00000 0.00667 0.00661 -0.16550 D202 2.98386 -0.00014 0.00000 0.00158 0.00152 2.98538 D203 1.09614 -0.00017 0.00000 0.01883 0.01889 1.11503 D204 0.17210 0.00017 0.00000 -0.00667 -0.00661 0.16550 D205 -2.98386 0.00014 0.00000 -0.00158 -0.00152 -2.98538 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.074643 0.001800 NO RMS Displacement 0.010228 0.001200 NO Predicted change in Energy= 8.666209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462461 -0.939682 0.700227 2 6 0 -0.292876 -1.307033 1.363084 3 6 0 -0.292876 -1.307033 -1.363084 4 6 0 -1.462461 -0.939682 -0.700227 5 6 0 0.582417 -2.397441 0.779013 6 1 0 1.600730 -2.325710 1.175166 7 1 0 0.188555 -3.355874 1.142115 8 6 0 0.582417 -2.397441 -0.779013 9 1 0 1.600730 -2.325710 -1.175166 10 1 0 0.188555 -3.355874 -1.142115 11 1 0 -0.228231 -1.154941 -2.438029 12 1 0 -0.228231 -1.154941 2.438029 13 6 0 1.046956 0.374865 0.698436 14 6 0 1.046956 0.374865 -0.698436 15 6 0 0.200085 1.504155 1.141915 16 6 0 0.200085 1.504155 -1.141915 17 8 0 -0.385980 2.063265 0.000000 18 8 0 -0.021020 1.934797 2.241867 19 8 0 -0.021020 1.934797 -2.241867 20 1 0 1.835809 0.007726 1.341577 21 1 0 1.835809 0.007726 -1.341577 22 1 0 -2.261308 -0.438452 1.240116 23 1 0 -2.261308 -0.438452 -1.240116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393648 0.000000 3 C 2.400027 2.726168 0.000000 4 C 1.400455 2.400027 1.393648 0.000000 5 C 2.512527 1.515343 2.558067 2.914574 0.000000 6 H 3.395553 2.158416 3.326584 3.849846 1.095009 7 H 2.959578 2.116212 3.271933 3.458044 1.097982 8 C 2.914574 2.558067 1.515343 2.512527 1.558027 9 H 3.849846 3.326584 2.158416 3.395553 2.204750 10 H 3.458044 3.271933 2.116212 2.959578 2.182764 11 H 3.379099 3.804703 1.087574 2.142338 3.542643 12 H 2.142338 1.087574 3.804703 3.379099 2.225598 13 C 2.832880 2.250709 2.978892 3.159346 2.812111 14 C 3.159346 2.978892 2.250709 2.832880 3.175584 15 C 2.988559 2.862639 3.797474 3.482798 3.937045 16 C 3.482798 3.797474 2.862639 2.988559 4.365614 17 O 3.266010 3.636699 3.636699 3.266010 4.630610 18 O 3.566095 3.369811 4.855825 4.358474 4.612196 19 O 4.358474 4.855825 3.369811 3.566095 5.315838 20 H 3.491059 2.502070 3.684438 3.993135 2.769891 21 H 3.993135 3.684438 2.502070 3.491059 3.442778 22 H 1.086677 2.155058 3.377248 2.157387 3.483823 23 H 2.157387 3.377248 2.155058 1.086677 4.000161 6 7 8 9 10 6 H 0.000000 7 H 1.748304 0.000000 8 C 2.204750 2.182764 0.000000 9 H 2.350332 2.902631 1.095009 0.000000 10 H 2.902631 2.284231 1.097982 1.748304 0.000000 11 H 4.215564 4.223180 2.225598 2.512096 2.587897 12 H 2.512096 2.587897 3.542643 4.215564 4.223180 13 C 2.797686 3.853845 3.175584 3.333190 4.247693 14 C 3.333190 4.247693 2.812111 2.797686 3.853845 15 C 4.078085 4.860042 4.365614 4.690260 5.369991 16 C 4.690260 5.369991 3.937045 4.078085 4.860042 17 O 4.958945 5.567907 4.630610 4.958945 5.567907 18 O 4.681863 5.407825 5.315838 5.697201 6.283825 19 O 5.697201 6.283825 4.612196 4.681863 5.407825 20 H 2.351144 3.750605 3.442778 3.440084 4.493993 21 H 3.440084 4.493993 2.769891 2.351144 3.750605 22 H 4.298988 3.810877 4.000161 4.930585 4.493129 23 H 4.930585 4.493129 3.483823 4.298988 3.810877 11 12 13 14 15 11 H 0.000000 12 H 4.876057 0.000000 13 C 3.715349 2.644351 0.000000 14 C 2.644351 3.715349 1.396871 0.000000 15 C 4.479982 2.989005 1.479580 2.319348 0.000000 16 C 2.989005 4.479982 2.319348 1.479580 2.283830 17 O 4.040509 4.040509 2.322027 2.322027 1.400016 18 O 5.611669 3.102885 2.440520 3.495617 1.201763 19 O 3.102885 5.611669 3.495617 2.440520 3.418233 20 H 4.460658 2.610414 1.081994 2.217821 2.225928 21 H 2.610414 4.460658 2.217821 1.081994 3.329057 22 H 4.263274 2.466121 3.449567 3.919703 3.137167 23 H 2.466121 4.263274 3.919703 3.449567 3.937797 16 17 18 19 20 16 C 0.000000 17 O 1.400016 0.000000 18 O 3.418233 2.275009 0.000000 19 O 1.201763 2.275009 4.483734 0.000000 20 H 3.329057 3.310802 2.823462 4.472413 0.000000 21 H 2.225928 3.310802 4.472413 2.823462 2.683153 22 H 3.937797 3.363530 3.413899 4.772358 4.122588 23 H 3.137167 3.363530 4.772358 3.413899 4.863186 21 22 23 21 H 0.000000 22 H 4.863186 0.000000 23 H 4.122588 2.480232 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462320 0.932826 0.700227 2 6 0 0.293786 1.303507 1.363084 3 6 0 0.293786 1.303507 -1.363084 4 6 0 1.462320 0.932826 -0.700227 5 6 0 -0.578397 2.396404 0.779013 6 1 0 -1.596911 2.327574 1.175166 7 1 0 -0.181807 3.353711 1.142115 8 6 0 -0.578397 2.396404 -0.779013 9 1 0 -1.596911 2.327574 -1.175166 10 1 0 -0.181807 3.353711 -1.142115 11 1 0 0.228708 1.151599 -2.438029 12 1 0 0.228708 1.151599 2.438029 13 6 0 -1.050831 -0.374568 0.698436 14 6 0 -1.050831 -0.374568 -0.698436 15 6 0 -0.207181 -1.506265 1.141915 16 6 0 -0.207181 -1.506265 -1.141915 17 8 0 0.377289 -2.067043 0.000000 18 8 0 0.012696 -1.937535 2.241867 19 8 0 0.012696 -1.937535 -2.241867 20 1 0 -1.838635 -0.005183 1.341577 21 1 0 -1.838635 -0.005183 -1.341577 22 1 0 2.259736 0.429323 1.240116 23 1 0 2.259736 0.429323 -1.240116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256162 0.8496011 0.6477950 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9182379864 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986459. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683448780 A.U. after 13 cycles Convg = 0.8670D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324761 0.000266551 -0.000334151 2 6 0.001215673 0.001015244 0.000018160 3 6 0.001215673 0.001015244 -0.000018160 4 6 -0.000324761 0.000266551 0.000334151 5 6 -0.000053047 -0.000173259 -0.000003157 6 1 0.000049269 0.000020657 0.000023422 7 1 -0.000005456 0.000024173 0.000018759 8 6 -0.000053047 -0.000173259 0.000003157 9 1 0.000049269 0.000020657 -0.000023422 10 1 -0.000005456 0.000024173 -0.000018759 11 1 -0.000020516 -0.000023249 0.000042320 12 1 -0.000020516 -0.000023249 -0.000042320 13 6 -0.000851694 -0.001219923 0.001013263 14 6 -0.000851694 -0.001219923 -0.001013263 15 6 -0.000049058 0.000173489 0.000154293 16 6 -0.000049058 0.000173489 -0.000154293 17 8 0.000121842 0.000042412 0.000000000 18 8 0.000001004 -0.000081888 -0.000034314 19 8 0.000001004 -0.000081888 0.000034314 20 1 0.000009280 0.000158631 -0.000119344 21 1 0.000009280 0.000158631 0.000119344 22 1 -0.000031614 -0.000181631 0.000117657 23 1 -0.000031614 -0.000181631 -0.000117657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219923 RMS 0.000425192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000467333 RMS 0.000069049 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01082 0.00030 0.00068 0.00169 0.00281 Eigenvalues --- 0.00374 0.00524 0.00546 0.00583 0.00783 Eigenvalues --- 0.00788 0.00843 0.01069 0.01078 0.01151 Eigenvalues --- 0.01274 0.01379 0.01714 0.01756 0.01886 Eigenvalues --- 0.01889 0.02111 0.02167 0.02342 0.02434 Eigenvalues --- 0.03032 0.03078 0.03370 0.03577 0.03695 Eigenvalues --- 0.04332 0.04431 0.05756 0.06181 0.06420 Eigenvalues --- 0.07094 0.07778 0.08541 0.08949 0.09490 Eigenvalues --- 0.10698 0.13493 0.14723 0.16784 0.19765 Eigenvalues --- 0.22183 0.22681 0.23367 0.24294 0.25011 Eigenvalues --- 0.25443 0.26483 0.26844 0.27292 0.28218 Eigenvalues --- 0.29923 0.32828 0.33158 0.36132 0.36167 Eigenvalues --- 0.41408 0.90224 0.91456 Eigenvectors required to have negative eigenvalues: R13 R7 R29 R30 R14 1 0.31541 0.31541 0.22363 0.22363 0.17337 R8 R15 R9 R16 R3 1 0.17337 0.16423 0.16423 0.14028 0.14028 RFO step: Lambda0=9.907270445D-05 Lambda=-6.79126615D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204809 RMS(Int)= 0.00001732 Iteration 2 RMS(Cart)= 0.00000959 RMS(Int)= 0.00001078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001078 ClnCor: largest displacement from symmetrization is 1.34D-07 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 0.00031 0.00000 -0.00410 -0.00410 2.62951 R2 2.64648 -0.00002 0.00000 0.00436 0.00438 2.65085 R3 5.35337 -0.00007 0.00000 0.01219 0.01220 5.36556 R4 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R5 2.86358 0.00008 0.00000 -0.00052 -0.00052 2.86307 R6 2.05522 0.00003 0.00000 -0.00020 -0.00021 2.05501 R7 4.25322 -0.00034 0.00000 0.02872 0.02870 4.28193 R8 5.40960 -0.00014 0.00000 0.01605 0.01604 5.42564 R9 4.72823 -0.00023 0.00000 0.01109 0.01109 4.73932 R10 2.63361 0.00031 0.00000 -0.00410 -0.00410 2.62951 R11 2.86358 0.00008 0.00000 -0.00052 -0.00052 2.86307 R12 2.05522 0.00003 0.00000 -0.00020 -0.00021 2.05501 R13 4.25322 -0.00034 0.00000 0.02872 0.02870 4.28193 R14 5.40960 -0.00014 0.00000 0.01605 0.01604 5.42564 R15 4.72823 -0.00023 0.00000 0.01109 0.01109 4.73932 R16 5.35337 -0.00007 0.00000 0.01219 0.01220 5.36556 R17 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R18 2.06927 0.00000 0.00000 0.00015 0.00015 2.06942 R19 2.07489 -0.00001 0.00000 0.00006 0.00006 2.07494 R20 2.94424 0.00015 0.00000 0.00039 0.00040 2.94464 R21 5.31412 -0.00010 0.00000 0.01388 0.01387 5.32799 R22 5.23434 -0.00002 0.00000 0.00004 0.00005 5.23439 R23 5.28686 -0.00003 0.00000 0.00458 0.00459 5.29145 R24 2.06927 0.00000 0.00000 0.00015 0.00015 2.06942 R25 2.07489 -0.00001 0.00000 0.00006 0.00006 2.07494 R26 5.31412 -0.00010 0.00000 0.01388 0.01387 5.32799 R27 5.23434 -0.00002 0.00000 0.00004 0.00005 5.23439 R28 5.28686 -0.00003 0.00000 0.00458 0.00459 5.29145 R29 4.99710 -0.00021 0.00000 0.02262 0.02262 5.01972 R30 4.99710 -0.00021 0.00000 0.02262 0.02262 5.01972 R31 2.63970 0.00047 0.00000 -0.00497 -0.00497 2.63473 R32 2.79600 0.00007 0.00000 -0.00025 -0.00024 2.79576 R33 2.04467 0.00000 0.00000 -0.00059 -0.00057 2.04410 R34 2.79600 0.00007 0.00000 -0.00025 -0.00024 2.79576 R35 2.04467 0.00000 0.00000 -0.00059 -0.00057 2.04410 R36 2.64565 0.00016 0.00000 0.00004 0.00002 2.64567 R37 2.27100 -0.00006 0.00000 -0.00003 -0.00003 2.27098 R38 2.64565 0.00016 0.00000 0.00004 0.00002 2.64567 R39 2.27100 -0.00006 0.00000 -0.00003 -0.00003 2.27098 A1 2.06647 0.00000 0.00000 0.00163 0.00162 2.06809 A2 2.09696 0.00000 0.00000 -0.00087 -0.00086 2.09610 A3 1.57016 0.00005 0.00000 -0.00087 -0.00087 1.56929 A4 2.09073 0.00000 0.00000 -0.00013 -0.00013 2.09060 A5 2.02358 0.00005 0.00000 -0.00305 -0.00305 2.02053 A6 2.08415 -0.00006 0.00000 0.00287 0.00283 2.08699 A7 2.07502 -0.00001 0.00000 0.00125 0.00124 2.07625 A8 1.41914 0.00000 0.00000 -0.00430 -0.00430 1.41484 A9 2.17900 0.00004 0.00000 -0.00629 -0.00630 2.17270 A10 2.03449 0.00001 0.00000 0.00099 0.00097 2.03546 A11 2.18633 0.00009 0.00000 -0.00589 -0.00588 2.18045 A12 1.49953 0.00004 0.00000 -0.00080 -0.00080 1.49874 A13 1.45498 0.00004 0.00000 -0.00124 -0.00123 1.45375 A14 0.84572 0.00005 0.00000 -0.00215 -0.00216 0.84356 A15 2.08415 -0.00006 0.00000 0.00287 0.00283 2.08699 A16 2.07502 -0.00001 0.00000 0.00125 0.00124 2.07625 A17 1.41914 0.00000 0.00000 -0.00430 -0.00430 1.41484 A18 2.17900 0.00004 0.00000 -0.00629 -0.00630 2.17270 A19 2.03449 0.00001 0.00000 0.00099 0.00097 2.03546 A20 2.18633 0.00009 0.00000 -0.00589 -0.00588 2.18045 A21 1.49953 0.00004 0.00000 -0.00080 -0.00080 1.49874 A22 1.45498 0.00004 0.00000 -0.00124 -0.00123 1.45375 A23 0.84572 0.00005 0.00000 -0.00215 -0.00216 0.84356 A24 2.06647 0.00000 0.00000 0.00163 0.00162 2.06809 A25 1.57016 0.00005 0.00000 -0.00087 -0.00087 1.56929 A26 2.09073 0.00000 0.00000 -0.00013 -0.00013 2.09060 A27 2.09696 0.00000 0.00000 -0.00087 -0.00086 2.09610 A28 2.02358 0.00005 0.00000 -0.00305 -0.00305 2.02053 A29 1.92899 -0.00005 0.00000 0.00029 0.00030 1.92929 A30 1.86864 0.00003 0.00000 -0.00115 -0.00115 1.86748 A31 1.96648 0.00001 0.00000 0.00152 0.00151 1.96799 A32 1.84536 -0.00002 0.00000 -0.00047 -0.00045 1.84491 A33 1.94097 0.00001 0.00000 -0.00010 -0.00010 1.94088 A34 0.98703 0.00002 0.00000 -0.00292 -0.00291 0.98412 A35 1.90784 0.00001 0.00000 -0.00027 -0.00029 1.90755 A36 2.76326 -0.00005 0.00000 0.00360 0.00359 2.76684 A37 2.59273 -0.00003 0.00000 -0.00076 -0.00073 2.59200 A38 1.54214 0.00003 0.00000 -0.00043 -0.00043 1.54171 A39 1.77532 0.00002 0.00000 0.00042 0.00041 1.77573 A40 1.96648 0.00001 0.00000 0.00152 0.00151 1.96799 A41 1.92899 -0.00005 0.00000 0.00029 0.00030 1.92929 A42 1.86864 0.00003 0.00000 -0.00115 -0.00115 1.86748 A43 1.94097 0.00001 0.00000 -0.00010 -0.00010 1.94088 A44 1.90784 0.00001 0.00000 -0.00027 -0.00029 1.90755 A45 1.54214 0.00003 0.00000 -0.00043 -0.00043 1.54171 A46 1.77532 0.00002 0.00000 0.00042 0.00041 1.77573 A47 1.84536 -0.00002 0.00000 -0.00047 -0.00045 1.84491 A48 0.98703 0.00002 0.00000 -0.00292 -0.00291 0.98412 A49 2.76326 -0.00005 0.00000 0.00360 0.00359 2.76684 A50 2.59273 -0.00003 0.00000 -0.00076 -0.00073 2.59200 A51 0.92252 0.00007 0.00000 -0.00242 -0.00243 0.92010 A52 1.29460 0.00007 0.00000 -0.00318 -0.00319 1.29141 A53 0.80093 0.00008 0.00000 -0.00319 -0.00318 0.79775 A54 1.57143 -0.00005 0.00000 0.00087 0.00087 1.57230 A55 1.41716 0.00001 0.00000 -0.00319 -0.00319 1.41397 A56 2.08059 0.00012 0.00000 -0.00961 -0.00959 2.07100 A57 0.85817 0.00002 0.00000 -0.00201 -0.00201 0.85616 A58 1.87057 0.00000 0.00000 -0.00049 -0.00049 1.87008 A59 0.83815 0.00005 0.00000 -0.00291 -0.00290 0.83524 A60 1.59945 -0.00003 0.00000 0.00043 0.00043 1.59988 A61 2.27747 0.00007 0.00000 -0.00546 -0.00546 2.27201 A62 0.95809 0.00004 0.00000 -0.00261 -0.00261 0.95548 A63 1.74203 -0.00002 0.00000 0.00034 0.00034 1.74237 A64 2.49639 0.00008 0.00000 -0.00503 -0.00504 2.49135 A65 0.96046 0.00003 0.00000 -0.00517 -0.00516 0.95531 A66 2.28876 0.00002 0.00000 -0.00240 -0.00240 2.28636 A67 1.53915 0.00004 0.00000 -0.00251 -0.00252 1.53663 A68 1.33281 0.00004 0.00000 -0.00645 -0.00645 1.32636 A69 1.87521 -0.00002 0.00000 0.00089 0.00088 1.87609 A70 2.20732 -0.00004 0.00000 0.00316 0.00313 2.21045 A71 2.09223 0.00002 0.00000 0.00220 0.00215 2.09438 A72 0.85817 0.00002 0.00000 -0.00201 -0.00201 0.85616 A73 1.87057 0.00000 0.00000 -0.00049 -0.00049 1.87008 A74 0.92252 0.00007 0.00000 -0.00242 -0.00243 0.92010 A75 1.29460 0.00007 0.00000 -0.00318 -0.00319 1.29141 A76 0.80093 0.00008 0.00000 -0.00319 -0.00318 0.79775 A77 1.57143 -0.00005 0.00000 0.00087 0.00087 1.57230 A78 1.41716 0.00001 0.00000 -0.00319 -0.00319 1.41397 A79 2.08059 0.00012 0.00000 -0.00961 -0.00959 2.07100 A80 0.83815 0.00005 0.00000 -0.00291 -0.00290 0.83524 A81 1.59945 -0.00003 0.00000 0.00043 0.00043 1.59988 A82 2.27747 0.00007 0.00000 -0.00546 -0.00546 2.27201 A83 0.95809 0.00004 0.00000 -0.00261 -0.00261 0.95548 A84 1.74203 -0.00002 0.00000 0.00034 0.00034 1.74237 A85 2.49639 0.00008 0.00000 -0.00503 -0.00504 2.49135 A86 0.96046 0.00003 0.00000 -0.00517 -0.00516 0.95531 A87 2.28876 0.00002 0.00000 -0.00240 -0.00240 2.28636 A88 1.53915 0.00004 0.00000 -0.00251 -0.00252 1.53663 A89 1.33281 0.00004 0.00000 -0.00645 -0.00645 1.32636 A90 1.87521 -0.00002 0.00000 0.00089 0.00088 1.87609 A91 2.20732 -0.00004 0.00000 0.00316 0.00313 2.21045 A92 2.09223 0.00002 0.00000 0.00220 0.00215 2.09438 A93 1.96396 0.00000 0.00000 0.00026 0.00026 1.96422 A94 1.82296 0.00002 0.00000 -0.00328 -0.00327 1.81969 A95 1.87542 -0.00002 0.00000 -0.00028 -0.00027 1.87515 A96 2.28254 -0.00003 0.00000 -0.00004 -0.00004 2.28250 A97 2.12518 0.00005 0.00000 0.00033 0.00033 2.12550 A98 1.96396 0.00000 0.00000 0.00026 0.00026 1.96422 A99 1.82296 0.00002 0.00000 -0.00328 -0.00327 1.81969 A100 1.87542 -0.00002 0.00000 -0.00028 -0.00027 1.87515 A101 2.28254 -0.00003 0.00000 -0.00004 -0.00004 2.28250 A102 2.12518 0.00005 0.00000 0.00033 0.00033 2.12550 A103 1.90768 0.00008 0.00000 -0.00028 -0.00029 1.90739 D1 -0.63031 -0.00008 0.00000 0.01071 0.01073 -0.61958 D2 2.96800 0.00006 0.00000 -0.00182 -0.00182 2.96618 D3 1.56458 0.00001 0.00000 0.00194 0.00195 1.56653 D4 1.17194 -0.00002 0.00000 0.00345 0.00345 1.17538 D5 2.76824 -0.00009 0.00000 0.00798 0.00800 2.77624 D6 0.08337 0.00005 0.00000 -0.00455 -0.00455 0.07882 D7 -1.32005 0.00000 0.00000 -0.00079 -0.00079 -1.32083 D8 -1.71269 -0.00004 0.00000 0.00071 0.00071 -1.71198 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.78687 0.00008 0.00000 -0.00688 -0.00688 -0.79376 D11 -2.88557 -0.00001 0.00000 -0.00261 -0.00261 -2.88818 D12 0.78687 -0.00008 0.00000 0.00688 0.00688 0.79376 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.09870 -0.00009 0.00000 0.00427 0.00427 -2.09443 D15 2.88557 0.00001 0.00000 0.00261 0.00261 2.88818 D16 2.09870 0.00009 0.00000 -0.00427 -0.00427 2.09443 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.60627 0.00000 0.00000 0.00006 0.00006 -1.60621 D19 -1.74867 0.00002 0.00000 -0.00026 -0.00026 -1.74893 D20 -2.72781 0.00001 0.00000 0.00134 0.00133 -2.72648 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.87885 -0.00002 0.00000 0.00092 0.00091 1.87976 D23 -2.32040 0.00002 0.00000 0.00037 0.00037 -2.32003 D24 2.52113 -0.00004 0.00000 0.00169 0.00169 2.52282 D25 2.37873 -0.00003 0.00000 0.00137 0.00137 2.38010 D26 1.39959 -0.00003 0.00000 0.00297 0.00296 1.40255 D27 -2.15579 -0.00005 0.00000 0.00163 0.00163 -2.15416 D28 -0.27693 -0.00006 0.00000 0.00255 0.00254 -0.27440 D29 1.80700 -0.00003 0.00000 0.00200 0.00200 1.80900 D30 2.78007 0.00007 0.00000 -0.00891 -0.00892 2.77115 D31 -1.50135 0.00004 0.00000 -0.00995 -0.00994 -1.51129 D32 0.59665 0.00008 0.00000 -0.01014 -0.01016 0.58649 D33 -0.80791 -0.00008 0.00000 0.00340 0.00340 -0.80451 D34 1.19385 -0.00010 0.00000 0.00235 0.00238 1.19624 D35 -2.99133 -0.00006 0.00000 0.00216 0.00216 -2.98917 D36 1.02191 0.00005 0.00000 -0.00102 -0.00102 1.02088 D37 3.02367 0.00002 0.00000 -0.00207 -0.00204 3.02163 D38 -1.16151 0.00006 0.00000 -0.00226 -0.00226 -1.16377 D39 -0.53257 -0.00005 0.00000 0.00195 0.00194 -0.53063 D40 1.80717 0.00003 0.00000 -0.00013 -0.00013 1.80704 D41 1.56229 -0.00011 0.00000 0.00102 0.00103 1.56332 D42 -2.38116 -0.00003 0.00000 -0.00105 -0.00104 -2.38220 D43 -2.62799 -0.00003 0.00000 -0.00025 -0.00024 -2.62824 D44 -0.28825 0.00005 0.00000 -0.00232 -0.00232 -0.29057 D45 2.17606 -0.00006 0.00000 0.00072 0.00072 2.17678 D46 -1.76739 0.00002 0.00000 -0.00135 -0.00135 -1.76874 D47 0.63031 0.00008 0.00000 -0.01071 -0.01073 0.61958 D48 -2.76824 0.00009 0.00000 -0.00798 -0.00800 -2.77624 D49 -2.96800 -0.00006 0.00000 0.00182 0.00182 -2.96618 D50 -0.08337 -0.00005 0.00000 0.00455 0.00455 -0.07882 D51 -1.56458 -0.00001 0.00000 -0.00194 -0.00195 -1.56653 D52 1.32005 0.00000 0.00000 0.00079 0.00079 1.32083 D53 -1.17194 0.00002 0.00000 -0.00345 -0.00345 -1.17538 D54 1.71269 0.00004 0.00000 -0.00071 -0.00071 1.71198 D55 -0.59665 -0.00008 0.00000 0.01014 0.01016 -0.58649 D56 -2.78007 -0.00007 0.00000 0.00891 0.00892 -2.77115 D57 1.50135 -0.00004 0.00000 0.00995 0.00994 1.51129 D58 2.99133 0.00006 0.00000 -0.00216 -0.00216 2.98917 D59 0.80791 0.00008 0.00000 -0.00340 -0.00340 0.80451 D60 -1.19385 0.00010 0.00000 -0.00235 -0.00238 -1.19624 D61 1.16151 -0.00006 0.00000 0.00226 0.00226 1.16377 D62 -1.02191 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0.96431 -0.00004 0.00000 0.00588 0.00587 0.97018 D118 -1.54987 0.00003 0.00000 -0.00066 -0.00066 -1.55053 D119 -2.60507 -0.00002 0.00000 0.00127 0.00126 -2.60381 D120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D121 -2.00286 0.00003 0.00000 0.00068 0.00069 -2.00218 D122 0.98856 0.00001 0.00000 0.00921 0.00922 0.99778 D123 -0.06663 -0.00004 0.00000 0.01113 0.01114 -0.05549 D124 2.53843 -0.00002 0.00000 0.00986 0.00988 2.54832 D125 0.53557 0.00001 0.00000 0.01055 0.01057 0.54614 D126 -0.96431 0.00004 0.00000 -0.00588 -0.00587 -0.97018 D127 -0.41558 -0.00005 0.00000 0.00110 0.00110 -0.41448 D128 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D129 -0.92223 -0.00007 0.00000 0.00240 0.00241 -0.91983 D130 -1.29051 -0.00007 0.00000 0.00309 0.00310 -1.28741 D131 -0.39338 -0.00005 0.00000 0.00089 0.00089 -0.39249 D132 1.40989 -0.00001 0.00000 -0.00311 -0.00311 1.40678 D133 -2.22346 -0.00010 0.00000 0.01053 0.01054 -2.21292 D134 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D135 0.41558 0.00005 0.00000 -0.00110 -0.00110 0.41448 D136 -0.50665 -0.00001 0.00000 0.00131 0.00131 -0.50535 D137 -0.87493 -0.00001 0.00000 0.00200 0.00200 -0.87293 D138 0.02220 0.00000 0.00000 -0.00021 -0.00021 0.02199 D139 1.82547 0.00005 0.00000 -0.00421 -0.00421 1.82126 D140 -1.80788 -0.00004 0.00000 0.00943 0.00944 -1.79844 D141 0.50665 0.00001 0.00000 -0.00131 -0.00131 0.50535 D142 0.92223 0.00007 0.00000 -0.00240 -0.00241 0.91983 D143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D144 -0.36828 0.00000 0.00000 0.00069 0.00070 -0.36758 D145 0.52885 0.00001 0.00000 -0.00151 -0.00151 0.52734 D146 2.33212 0.00006 0.00000 -0.00551 -0.00552 2.32661 D147 -1.30122 -0.00003 0.00000 0.00813 0.00813 -1.29309 D148 0.87493 0.00001 0.00000 -0.00200 -0.00200 0.87293 D149 1.29051 0.00007 0.00000 -0.00309 -0.00310 1.28741 D150 0.36828 0.00000 0.00000 -0.00069 -0.00070 0.36758 D151 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D152 0.89713 0.00002 0.00000 -0.00220 -0.00221 0.89492 D153 2.70040 0.00006 0.00000 -0.00620 -0.00621 2.69419 D154 -0.93295 -0.00003 0.00000 0.00743 0.00744 -0.92551 D155 -0.02220 0.00000 0.00000 0.00021 0.00021 -0.02199 D156 0.39338 0.00005 0.00000 -0.00089 -0.00089 0.39249 D157 -0.52885 -0.00001 0.00000 0.00151 0.00151 -0.52734 D158 -0.89713 -0.00002 0.00000 0.00220 0.00221 -0.89492 D159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D160 1.80327 0.00005 0.00000 -0.00400 -0.00400 1.79927 D161 -1.83008 -0.00004 0.00000 0.00964 0.00965 -1.82043 D162 -1.82547 -0.00005 0.00000 0.00421 0.00421 -1.82126 D163 -1.40989 0.00001 0.00000 0.00311 0.00311 -1.40678 D164 -2.33212 -0.00006 0.00000 0.00551 0.00552 -2.32661 D165 -2.70040 -0.00006 0.00000 0.00620 0.00621 -2.69419 D166 -1.80327 -0.00005 0.00000 0.00400 0.00400 -1.79927 D167 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D168 2.64984 -0.00009 0.00000 0.01364 0.01365 2.66349 D169 1.80788 0.00004 0.00000 -0.00943 -0.00944 1.79844 D170 2.22346 0.00010 0.00000 -0.01053 -0.01054 2.21292 D171 1.30122 0.00003 0.00000 -0.00813 -0.00813 1.29309 D172 0.93295 0.00003 0.00000 -0.00743 -0.00744 0.92551 D173 1.83008 0.00004 0.00000 -0.00964 -0.00965 1.82043 D174 -2.64984 0.00009 0.00000 -0.01364 -0.01365 -2.66349 D175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D176 -1.42272 0.00005 0.00000 -0.00268 -0.00267 -1.42540 D177 1.70845 0.00004 0.00000 -0.00106 -0.00106 1.70739 D178 -1.78352 0.00003 0.00000 -0.00113 -0.00113 -1.78465 D179 1.34765 0.00002 0.00000 0.00048 0.00049 1.34814 D180 -2.26654 -0.00001 0.00000 0.00334 0.00331 -2.26323 D181 0.86463 -0.00003 0.00000 0.00495 0.00493 0.86956 D182 -2.21843 -0.00002 0.00000 0.00044 0.00044 -2.21799 D183 0.91275 -0.00004 0.00000 0.00206 0.00205 0.91480 D184 0.10007 0.00001 0.00000 -0.00293 -0.00293 0.09714 D185 -3.05194 -0.00001 0.00000 -0.00132 -0.00131 -3.05325 D186 2.78840 -0.00009 0.00000 0.00999 0.01000 2.79840 D187 -0.36361 -0.00010 0.00000 0.01161 0.01162 -0.35199 D188 1.42272 -0.00005 0.00000 0.00268 0.00267 1.42540 D189 -1.70845 -0.00004 0.00000 0.00106 0.00106 -1.70739 D190 1.78352 -0.00003 0.00000 0.00113 0.00113 1.78465 D191 -1.34765 -0.00002 0.00000 -0.00048 -0.00049 -1.34814 D192 2.26654 0.00001 0.00000 -0.00334 -0.00331 2.26323 D193 -0.86463 0.00003 0.00000 -0.00495 -0.00493 -0.86956 D194 2.21843 0.00002 0.00000 -0.00044 -0.00044 2.21799 D195 -0.91275 0.00004 0.00000 -0.00206 -0.00205 -0.91480 D196 -0.10007 -0.00001 0.00000 0.00293 0.00293 -0.09714 D197 3.05194 0.00001 0.00000 0.00132 0.00131 3.05325 D198 -2.78840 0.00009 0.00000 -0.00999 -0.01000 -2.79840 D199 0.36361 0.00010 0.00000 -0.01161 -0.01162 0.35199 D200 -1.11503 0.00006 0.00000 -0.00083 -0.00084 -1.11586 D201 -0.16550 -0.00003 0.00000 0.00496 0.00495 -0.16054 D202 2.98538 -0.00001 0.00000 0.00352 0.00351 2.98889 D203 1.11503 -0.00006 0.00000 0.00083 0.00084 1.11586 D204 0.16550 0.00003 0.00000 -0.00496 -0.00495 0.16054 D205 -2.98538 0.00001 0.00000 -0.00352 -0.00351 -2.98889 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.010806 0.001800 NO RMS Displacement 0.002048 0.001200 NO Predicted change in Energy= 4.659436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462103 -0.939263 0.701385 2 6 0 -0.297570 -1.312676 1.365189 3 6 0 -0.297570 -1.312676 -1.365189 4 6 0 -1.462103 -0.939263 -0.701385 5 6 0 0.581935 -2.398229 0.779118 6 1 0 1.600136 -2.323382 1.175200 7 1 0 0.191700 -3.358291 1.141929 8 6 0 0.581935 -2.398229 -0.779118 9 1 0 1.600136 -2.323382 -1.175200 10 1 0 0.191700 -3.358291 -1.141929 11 1 0 -0.231783 -1.159393 -2.439785 12 1 0 -0.231783 -1.159393 2.439785 13 6 0 1.051819 0.380583 0.697120 14 6 0 1.051819 0.380583 -0.697120 15 6 0 0.200717 1.506043 1.141807 16 6 0 0.200717 1.506043 -1.141807 17 8 0 -0.384990 2.065780 0.000000 18 8 0 -0.022436 1.934236 2.242286 19 8 0 -0.022436 1.934236 -2.242286 20 1 0 1.835065 0.006844 1.342797 21 1 0 1.835065 0.006844 -1.342797 22 1 0 -2.259321 -0.435322 1.241147 23 1 0 -2.259321 -0.435322 -1.241147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391478 0.000000 3 C 2.401313 2.730378 0.000000 4 C 1.402770 2.401313 1.391478 0.000000 5 C 2.512512 1.515069 2.559298 2.915230 0.000000 6 H 3.393758 2.158451 3.328121 3.848982 1.095087 7 H 2.963248 2.115129 3.272547 3.461874 1.098013 8 C 2.915230 2.559298 1.515069 2.512512 1.558236 9 H 3.848982 3.328121 2.158451 3.393758 2.204925 10 H 3.461874 3.272547 2.115129 2.963248 2.182756 11 H 3.380694 3.808629 1.087465 2.141069 3.543754 12 H 2.141069 1.087465 3.808629 3.380694 2.225908 13 C 2.839334 2.265898 2.990167 3.165062 2.819453 14 C 3.165062 2.990167 2.265898 2.839334 3.181488 15 C 2.989726 2.871126 3.805061 3.484515 3.939570 16 C 3.484515 3.805061 2.871126 2.989726 4.367908 17 O 3.268393 3.644906 3.644906 3.268393 4.633502 18 O 3.564269 3.374527 4.861276 4.358306 4.612632 19 O 4.358306 4.861276 3.374527 3.564269 5.316427 20 H 3.489677 2.507941 3.690861 3.993134 2.769917 21 H 3.993134 3.690861 2.507941 3.489677 3.443433 22 H 1.086672 2.152581 3.378047 2.159385 3.484137 23 H 2.159385 3.378047 2.152581 1.086672 4.000902 6 7 8 9 10 6 H 0.000000 7 H 1.748095 0.000000 8 C 2.204925 2.182756 0.000000 9 H 2.350400 2.902381 1.095087 0.000000 10 H 2.902381 2.283858 1.098013 1.748095 0.000000 11 H 4.216505 4.224117 2.225908 2.511967 2.588227 12 H 2.511967 2.588227 3.543754 4.216505 4.224117 13 C 2.800114 3.862232 3.181488 3.334316 4.254537 14 C 3.334316 4.254537 2.819453 2.800114 3.862232 15 C 4.077252 4.864342 4.367908 4.689497 5.373758 16 C 4.689497 5.373758 3.939570 4.077252 4.864342 17 O 4.958483 5.572891 4.633502 4.958483 5.572891 18 O 4.679607 5.409942 5.316427 5.695547 6.285666 19 O 5.695547 6.285666 4.612632 4.679607 5.409942 20 H 2.348027 3.750350 3.443433 3.438815 4.494290 21 H 3.438815 4.494290 2.769917 2.348027 3.750350 22 H 4.297037 3.815901 4.000902 4.929393 4.497811 23 H 4.929393 4.497811 3.484137 4.297037 3.815901 11 12 13 14 15 11 H 0.000000 12 H 4.879570 0.000000 13 C 3.722813 2.656322 0.000000 14 C 2.656322 3.722813 1.394240 0.000000 15 C 4.485466 2.996056 1.479453 2.317905 0.000000 16 C 2.996056 4.485466 2.317905 1.479453 2.283614 17 O 4.046945 4.046945 2.321698 2.321698 1.400029 18 O 5.615706 3.106987 2.440368 3.493990 1.201749 19 O 3.106987 5.615706 3.493990 2.440368 3.418366 20 H 4.465412 2.614451 1.081691 2.216849 2.226901 21 H 2.614451 4.465412 2.216849 1.081691 3.330458 22 H 4.264323 2.464127 3.453306 3.922529 3.135372 23 H 2.464127 4.264323 3.922529 3.453306 3.936897 16 17 18 19 20 16 C 0.000000 17 O 1.400029 0.000000 18 O 3.418366 2.275213 0.000000 19 O 1.201749 2.275213 4.484572 0.000000 20 H 3.330458 3.312245 2.823868 4.474145 0.000000 21 H 2.226901 3.312245 4.474145 2.823868 2.685594 22 H 3.936897 3.362897 3.408921 4.769986 4.119447 23 H 3.135372 3.362897 4.769986 3.408921 4.861716 21 22 23 21 H 0.000000 22 H 4.861716 0.000000 23 H 4.119447 2.482294 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461186 0.933794 0.701385 2 6 0 0.297435 1.309637 1.365189 3 6 0 0.297435 1.309637 -1.365189 4 6 0 1.461186 0.933794 -0.701385 5 6 0 -0.579802 2.397024 0.779118 6 1 0 -1.598157 2.324302 1.175200 7 1 0 -0.187564 3.356269 1.141929 8 6 0 -0.579802 2.397024 -0.779118 9 1 0 -1.598157 2.324302 -1.175200 10 1 0 -0.187564 3.356269 -1.141929 11 1 0 0.231329 1.156492 -2.439785 12 1 0 0.231329 1.156492 2.439785 13 6 0 -1.055486 -0.380802 0.697120 14 6 0 -1.055486 -0.380802 -0.697120 15 6 0 -0.206735 -1.508036 1.141807 16 6 0 -0.206735 -1.508036 -1.141807 17 8 0 0.377803 -2.068994 0.000000 18 8 0 0.015524 -1.936693 2.242286 19 8 0 0.015524 -1.936693 -2.242286 20 1 0 -1.837950 -0.005428 1.342797 21 1 0 -1.837950 -0.005428 -1.342797 22 1 0 2.257351 0.428190 1.241147 23 1 0 2.257351 0.428190 -1.241147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242602 0.8481363 0.6469584 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4763192793 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986459. SCF Done: E(RB3LYP) = -612.683397505 A.U. after 10 cycles Convg = 0.6244D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089200 0.000057312 -0.000083239 2 6 0.000221825 0.000126490 0.000024150 3 6 0.000221825 0.000126490 -0.000024150 4 6 -0.000089200 0.000057312 0.000083239 5 6 -0.000018245 -0.000046378 -0.000018389 6 1 0.000014156 0.000003580 0.000008810 7 1 0.000027674 0.000002063 0.000013413 8 6 -0.000018245 -0.000046378 0.000018389 9 1 0.000014156 0.000003580 -0.000008810 10 1 0.000027674 0.000002063 -0.000013413 11 1 -0.000012091 -0.000023479 -0.000020024 12 1 -0.000012091 -0.000023479 0.000020024 13 6 -0.000107258 -0.000156672 0.000208521 14 6 -0.000107258 -0.000156672 -0.000208521 15 6 -0.000033117 0.000068327 0.000038632 16 6 -0.000033117 0.000068327 -0.000038632 17 8 -0.000002281 0.000012033 0.000000000 18 8 -0.000001038 -0.000025871 -0.000013351 19 8 -0.000001038 -0.000025871 0.000013351 20 1 0.000008167 0.000017628 -0.000010430 21 1 0.000008167 0.000017628 0.000010430 22 1 -0.000009731 -0.000029016 0.000006171 23 1 -0.000009731 -0.000029016 -0.000006171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221825 RMS 0.000071888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118205 RMS 0.000014412 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00927 0.00030 0.00068 0.00169 0.00274 Eigenvalues --- 0.00374 0.00524 0.00546 0.00583 0.00782 Eigenvalues --- 0.00787 0.00843 0.01068 0.01069 0.01151 Eigenvalues --- 0.01274 0.01379 0.01714 0.01756 0.01886 Eigenvalues --- 0.01889 0.02110 0.02166 0.02341 0.02434 Eigenvalues --- 0.03030 0.03078 0.03369 0.03576 0.03695 Eigenvalues --- 0.04329 0.04428 0.05755 0.06181 0.06418 Eigenvalues --- 0.07094 0.07776 0.08539 0.08950 0.09489 Eigenvalues --- 0.10696 0.13491 0.14721 0.16787 0.19764 Eigenvalues --- 0.22182 0.22678 0.23378 0.24290 0.25014 Eigenvalues --- 0.25440 0.26481 0.26845 0.27313 0.28208 Eigenvalues --- 0.29918 0.32828 0.33158 0.36132 0.36167 Eigenvalues --- 0.41421 0.90223 0.91456 Eigenvectors required to have negative eigenvalues: R7 R13 R30 R29 R8 1 0.31392 0.31392 0.22843 0.22843 0.17598 R14 R9 R15 R26 R21 1 0.17598 0.16126 0.16126 0.14118 0.14118 RFO step: Lambda0=2.167494744D-06 Lambda=-5.80612121D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040118 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 2.62D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62951 0.00009 0.00000 -0.00040 -0.00040 2.62912 R2 2.65085 -0.00002 0.00000 0.00056 0.00056 2.65141 R3 5.36556 0.00000 0.00000 0.00162 0.00162 5.36718 R4 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R5 2.86307 0.00003 0.00000 0.00001 0.00001 2.86308 R6 2.05501 0.00002 0.00000 0.00004 0.00004 2.05505 R7 4.28193 -0.00005 0.00000 0.00446 0.00446 4.28639 R8 5.42564 -0.00001 0.00000 0.00317 0.00317 5.42882 R9 4.73932 -0.00003 0.00000 0.00170 0.00170 4.74102 R10 2.62951 0.00009 0.00000 -0.00040 -0.00040 2.62912 R11 2.86307 0.00003 0.00000 0.00001 0.00001 2.86308 R12 2.05501 0.00002 0.00000 0.00004 0.00004 2.05505 R13 4.28193 -0.00005 0.00000 0.00446 0.00446 4.28639 R14 5.42564 -0.00001 0.00000 0.00317 0.00317 5.42882 R15 4.73932 -0.00003 0.00000 0.00170 0.00170 4.74102 R16 5.36556 0.00000 0.00000 0.00162 0.00162 5.36718 R17 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R18 2.06942 0.00000 0.00000 0.00005 0.00005 2.06947 R19 2.07494 0.00000 0.00000 0.00001 0.00001 2.07495 R20 2.94464 0.00004 0.00000 -0.00002 -0.00002 2.94462 R21 5.32799 -0.00001 0.00000 0.00262 0.00262 5.33062 R22 5.23439 0.00000 0.00000 0.00043 0.00043 5.23481 R23 5.29145 0.00000 0.00000 0.00104 0.00104 5.29249 R24 2.06942 0.00000 0.00000 0.00005 0.00005 2.06947 R25 2.07494 0.00000 0.00000 0.00001 0.00001 2.07495 R26 5.32799 -0.00001 0.00000 0.00262 0.00262 5.33062 R27 5.23439 0.00000 0.00000 0.00043 0.00043 5.23481 R28 5.29145 0.00000 0.00000 0.00104 0.00104 5.29249 R29 5.01972 -0.00002 0.00000 0.00447 0.00447 5.02419 R30 5.01972 -0.00002 0.00000 0.00447 0.00447 5.02419 R31 2.63473 0.00012 0.00000 -0.00045 -0.00045 2.63428 R32 2.79576 0.00003 0.00000 0.00009 0.00009 2.79585 R33 2.04410 0.00001 0.00000 -0.00005 -0.00005 2.04405 R34 2.79576 0.00003 0.00000 0.00009 0.00009 2.79585 R35 2.04410 0.00001 0.00000 -0.00005 -0.00005 2.04405 R36 2.64567 0.00004 0.00000 0.00003 0.00003 2.64570 R37 2.27098 -0.00002 0.00000 -0.00003 -0.00003 2.27094 R38 2.64567 0.00004 0.00000 0.00003 0.00003 2.64570 R39 2.27098 -0.00002 0.00000 -0.00003 -0.00003 2.27094 A1 2.06809 0.00000 0.00000 0.00026 0.00026 2.06835 A2 2.09610 0.00000 0.00000 -0.00006 -0.00006 2.09604 A3 1.56929 0.00001 0.00000 -0.00009 -0.00009 1.56920 A4 2.09060 0.00000 0.00000 -0.00008 -0.00008 2.09052 A5 2.02053 0.00001 0.00000 -0.00052 -0.00052 2.02002 A6 2.08699 -0.00001 0.00000 0.00044 0.00044 2.08743 A7 2.07625 0.00000 0.00000 0.00011 0.00011 2.07636 A8 1.41484 -0.00001 0.00000 -0.00084 -0.00084 1.41399 A9 2.17270 0.00000 0.00000 -0.00118 -0.00118 2.17152 A10 2.03546 0.00000 0.00000 0.00001 0.00001 2.03547 A11 2.18045 0.00002 0.00000 -0.00081 -0.00081 2.17964 A12 1.49874 0.00001 0.00000 0.00040 0.00040 1.49914 A13 1.45375 0.00001 0.00000 0.00030 0.00030 1.45404 A14 0.84356 0.00001 0.00000 -0.00037 -0.00037 0.84319 A15 2.08699 -0.00001 0.00000 0.00044 0.00044 2.08743 A16 2.07625 0.00000 0.00000 0.00011 0.00011 2.07636 A17 1.41484 -0.00001 0.00000 -0.00084 -0.00084 1.41399 A18 2.17270 0.00000 0.00000 -0.00118 -0.00118 2.17152 A19 2.03546 0.00000 0.00000 0.00001 0.00001 2.03547 A20 2.18045 0.00002 0.00000 -0.00081 -0.00081 2.17964 A21 1.49874 0.00001 0.00000 0.00040 0.00040 1.49914 A22 1.45375 0.00001 0.00000 0.00030 0.00030 1.45404 A23 0.84356 0.00001 0.00000 -0.00037 -0.00037 0.84319 A24 2.06809 0.00000 0.00000 0.00026 0.00026 2.06835 A25 1.56929 0.00001 0.00000 -0.00009 -0.00009 1.56920 A26 2.09060 0.00000 0.00000 -0.00008 -0.00008 2.09052 A27 2.09610 0.00000 0.00000 -0.00006 -0.00006 2.09604 A28 2.02053 0.00001 0.00000 -0.00052 -0.00052 2.02002 A29 1.92929 -0.00001 0.00000 -0.00008 -0.00008 1.92921 A30 1.86748 0.00001 0.00000 -0.00006 -0.00006 1.86742 A31 1.96799 0.00000 0.00000 0.00026 0.00026 1.96825 A32 1.84491 0.00000 0.00000 -0.00026 -0.00026 1.84465 A33 1.94088 0.00001 0.00000 -0.00005 -0.00005 1.94082 A34 0.98412 0.00000 0.00000 -0.00048 -0.00048 0.98364 A35 1.90755 0.00000 0.00000 0.00017 0.00017 1.90772 A36 2.76684 -0.00001 0.00000 0.00044 0.00044 2.76728 A37 2.59200 -0.00001 0.00000 -0.00036 -0.00035 2.59165 A38 1.54171 0.00001 0.00000 -0.00003 -0.00003 1.54168 A39 1.77573 0.00001 0.00000 0.00006 0.00006 1.77579 A40 1.96799 0.00000 0.00000 0.00026 0.00026 1.96825 A41 1.92929 -0.00001 0.00000 -0.00008 -0.00008 1.92921 A42 1.86748 0.00001 0.00000 -0.00006 -0.00006 1.86742 A43 1.94088 0.00001 0.00000 -0.00005 -0.00005 1.94082 A44 1.90755 0.00000 0.00000 0.00017 0.00017 1.90772 A45 1.54171 0.00001 0.00000 -0.00003 -0.00003 1.54168 A46 1.77573 0.00001 0.00000 0.00006 0.00006 1.77579 A47 1.84491 0.00000 0.00000 -0.00026 -0.00026 1.84465 A48 0.98412 0.00000 0.00000 -0.00048 -0.00048 0.98364 A49 2.76684 -0.00001 0.00000 0.00044 0.00044 2.76728 A50 2.59200 -0.00001 0.00000 -0.00036 -0.00035 2.59165 A51 0.92010 0.00002 0.00000 -0.00033 -0.00033 0.91976 A52 1.29141 0.00002 0.00000 -0.00047 -0.00047 1.29095 A53 0.79775 0.00002 0.00000 -0.00049 -0.00049 0.79726 A54 1.57230 -0.00001 0.00000 0.00009 0.00009 1.57239 A55 1.41397 0.00000 0.00000 -0.00032 -0.00032 1.41365 A56 2.07100 0.00002 0.00000 -0.00142 -0.00142 2.06958 A57 0.85616 0.00000 0.00000 -0.00038 -0.00038 0.85578 A58 1.87008 0.00000 0.00000 -0.00010 -0.00010 1.86998 A59 0.83524 0.00001 0.00000 -0.00057 -0.00057 0.83467 A60 1.59988 -0.00001 0.00000 0.00003 0.00003 1.59991 A61 2.27201 0.00002 0.00000 -0.00062 -0.00062 2.27139 A62 0.95548 0.00001 0.00000 -0.00051 -0.00051 0.95497 A63 1.74237 0.00000 0.00000 -0.00001 -0.00001 1.74236 A64 2.49135 0.00001 0.00000 -0.00057 -0.00057 2.49078 A65 0.95531 0.00000 0.00000 -0.00079 -0.00079 0.95452 A66 2.28636 0.00000 0.00000 -0.00050 -0.00050 2.28587 A67 1.53663 0.00001 0.00000 -0.00007 -0.00007 1.53657 A68 1.32636 0.00000 0.00000 -0.00097 -0.00097 1.32539 A69 1.87609 -0.00001 0.00000 0.00008 0.00008 1.87617 A70 2.21045 0.00000 0.00000 0.00040 0.00040 2.21084 A71 2.09438 0.00001 0.00000 0.00037 0.00037 2.09475 A72 0.85616 0.00000 0.00000 -0.00038 -0.00038 0.85578 A73 1.87008 0.00000 0.00000 -0.00010 -0.00010 1.86998 A74 0.92010 0.00002 0.00000 -0.00033 -0.00033 0.91976 A75 1.29141 0.00002 0.00000 -0.00047 -0.00047 1.29095 A76 0.79775 0.00002 0.00000 -0.00049 -0.00049 0.79726 A77 1.57230 -0.00001 0.00000 0.00009 0.00009 1.57239 A78 1.41397 0.00000 0.00000 -0.00032 -0.00032 1.41365 A79 2.07100 0.00002 0.00000 -0.00142 -0.00142 2.06958 A80 0.83524 0.00001 0.00000 -0.00057 -0.00057 0.83467 A81 1.59988 -0.00001 0.00000 0.00003 0.00003 1.59991 A82 2.27201 0.00002 0.00000 -0.00062 -0.00062 2.27139 A83 0.95548 0.00001 0.00000 -0.00051 -0.00051 0.95497 A84 1.74237 0.00000 0.00000 -0.00001 -0.00001 1.74236 A85 2.49135 0.00001 0.00000 -0.00057 -0.00057 2.49078 A86 0.95531 0.00000 0.00000 -0.00079 -0.00079 0.95452 A87 2.28636 0.00000 0.00000 -0.00050 -0.00050 2.28587 A88 1.53663 0.00001 0.00000 -0.00007 -0.00007 1.53657 A89 1.32636 0.00000 0.00000 -0.00097 -0.00097 1.32539 A90 1.87609 -0.00001 0.00000 0.00008 0.00008 1.87617 A91 2.21045 0.00000 0.00000 0.00040 0.00040 2.21084 A92 2.09438 0.00001 0.00000 0.00037 0.00037 2.09475 A93 1.96422 0.00000 0.00000 0.00013 0.00013 1.96435 A94 1.81969 0.00000 0.00000 -0.00049 -0.00049 1.81920 A95 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A96 2.28250 -0.00001 0.00000 -0.00009 -0.00009 2.28241 A97 2.12550 0.00001 0.00000 0.00009 0.00009 2.12560 A98 1.96422 0.00000 0.00000 0.00013 0.00013 1.96435 A99 1.81969 0.00000 0.00000 -0.00049 -0.00049 1.81920 A100 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A101 2.28250 -0.00001 0.00000 -0.00009 -0.00009 2.28241 A102 2.12550 0.00001 0.00000 0.00009 0.00009 2.12560 A103 1.90739 0.00002 0.00000 -0.00002 -0.00002 1.90737 D1 -0.61958 -0.00001 0.00000 0.00175 0.00175 -0.61783 D2 2.96618 0.00001 0.00000 0.00036 0.00036 2.96653 D3 1.56653 0.00001 0.00000 0.00041 0.00041 1.56694 D4 1.17538 0.00000 0.00000 0.00070 0.00070 1.17608 D5 2.77624 -0.00001 0.00000 0.00122 0.00122 2.77746 D6 0.07882 0.00001 0.00000 -0.00018 -0.00018 0.07864 D7 -1.32083 0.00000 0.00000 -0.00013 -0.00013 -1.32096 D8 -1.71198 0.00000 0.00000 0.00016 0.00016 -1.71182 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.79376 0.00001 0.00000 -0.00124 -0.00124 -0.79499 D11 -2.88818 -0.00001 0.00000 -0.00053 -0.00053 -2.88872 D12 0.79376 -0.00001 0.00000 0.00124 0.00124 0.79499 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.09443 -0.00002 0.00000 0.00070 0.00070 -2.09372 D15 2.88818 0.00001 0.00000 0.00053 0.00053 2.88872 D16 2.09443 0.00002 0.00000 -0.00070 -0.00070 2.09372 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.60621 0.00000 0.00000 0.00003 0.00003 -1.60618 D19 -1.74893 0.00000 0.00000 0.00001 0.00001 -1.74892 D20 -2.72648 0.00000 0.00000 0.00044 0.00044 -2.72604 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.87976 0.00000 0.00000 0.00008 0.00008 1.87984 D23 -2.32003 0.00000 0.00000 0.00016 0.00016 -2.31987 D24 2.52282 0.00000 0.00000 0.00034 0.00034 2.52315 D25 2.38010 0.00000 0.00000 0.00032 0.00032 2.38042 D26 1.40255 0.00000 0.00000 0.00074 0.00074 1.40329 D27 -2.15416 0.00000 0.00000 0.00031 0.00031 -2.15385 D28 -0.27440 -0.00001 0.00000 0.00039 0.00039 -0.27401 D29 1.80900 0.00000 0.00000 0.00046 0.00046 1.80946 D30 2.77115 0.00001 0.00000 -0.00159 -0.00159 2.76956 D31 -1.51129 0.00000 0.00000 -0.00198 -0.00198 -1.51327 D32 0.58649 0.00001 0.00000 -0.00165 -0.00165 0.58484 D33 -0.80451 -0.00001 0.00000 -0.00020 -0.00020 -0.80472 D34 1.19624 -0.00002 0.00000 -0.00059 -0.00059 1.19564 D35 -2.98917 -0.00002 0.00000 -0.00027 -0.00027 -2.98943 D36 1.02088 0.00001 0.00000 -0.00019 -0.00019 1.02069 D37 3.02163 0.00001 0.00000 -0.00058 -0.00058 3.02105 D38 -1.16377 0.00001 0.00000 -0.00025 -0.00026 -1.16403 D39 -0.53063 -0.00001 0.00000 0.00024 0.00024 -0.53039 D40 1.80704 0.00001 0.00000 0.00005 0.00005 1.80710 D41 1.56332 -0.00002 0.00000 0.00001 0.00001 1.56332 D42 -2.38220 0.00000 0.00000 -0.00018 -0.00018 -2.38238 D43 -2.62824 -0.00001 0.00000 0.00007 0.00007 -2.62817 D44 -0.29057 0.00001 0.00000 -0.00012 -0.00012 -0.29069 D45 2.17678 -0.00001 0.00000 0.00004 0.00004 2.17682 D46 -1.76874 0.00001 0.00000 -0.00015 -0.00015 -1.76889 D47 0.61958 0.00001 0.00000 -0.00175 -0.00175 0.61783 D48 -2.77624 0.00001 0.00000 -0.00122 -0.00122 -2.77746 D49 -2.96618 -0.00001 0.00000 -0.00036 -0.00036 -2.96653 D50 -0.07882 -0.00001 0.00000 0.00018 0.00018 -0.07864 D51 -1.56653 -0.00001 0.00000 -0.00041 -0.00041 -1.56694 D52 1.32083 0.00000 0.00000 0.00013 0.00013 1.32096 D53 -1.17538 0.00000 0.00000 -0.00070 -0.00070 -1.17608 D54 1.71198 0.00000 0.00000 -0.00016 -0.00016 1.71182 D55 -0.58649 -0.00001 0.00000 0.00165 0.00165 -0.58484 D56 -2.77115 -0.00001 0.00000 0.00159 0.00159 -2.76956 D57 1.51129 0.00000 0.00000 0.00198 0.00198 1.51327 D58 2.98917 0.00002 0.00000 0.00027 0.00027 2.98943 D59 0.80451 0.00001 0.00000 0.00020 0.00020 0.80472 D60 -1.19624 0.00002 0.00000 0.00059 0.00059 -1.19564 D61 1.16377 -0.00001 0.00000 0.00025 0.00026 1.16403 D62 -1.02088 -0.00001 0.00000 0.00019 0.00019 -1.02069 D63 -3.02163 -0.00001 0.00000 0.00058 0.00058 -3.02105 D64 0.53063 0.00001 0.00000 -0.00024 -0.00024 0.53039 D65 -1.80704 -0.00001 0.00000 -0.00005 -0.00005 -1.80710 D66 -1.56332 0.00002 0.00000 -0.00001 -0.00001 -1.56332 D67 2.38220 0.00000 0.00000 0.00018 0.00018 2.38238 D68 2.62824 0.00001 0.00000 -0.00007 -0.00007 2.62817 D69 0.29057 -0.00001 0.00000 0.00012 0.00012 0.29069 D70 -2.17678 0.00001 0.00000 -0.00004 -0.00004 -2.17682 D71 1.76874 -0.00001 0.00000 0.00015 0.00015 1.76889 D72 1.60621 0.00000 0.00000 -0.00003 -0.00003 1.60618 D73 1.74893 0.00000 0.00000 -0.00001 -0.00001 1.74892 D74 2.72648 0.00000 0.00000 -0.00044 -0.00044 2.72604 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 -1.87976 0.00000 0.00000 -0.00008 -0.00008 -1.87984 D77 2.32003 0.00000 0.00000 -0.00016 -0.00016 2.31987 D78 -2.52282 0.00000 0.00000 -0.00034 -0.00034 -2.52315 D79 -2.38010 0.00000 0.00000 -0.00032 -0.00032 -2.38042 D80 -1.40255 0.00000 0.00000 -0.00074 -0.00074 -1.40329 D81 2.15416 0.00000 0.00000 -0.00031 -0.00031 2.15385 D82 0.27440 0.00001 0.00000 -0.00039 -0.00039 0.27401 D83 -1.80900 0.00000 0.00000 -0.00046 -0.00046 -1.80946 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 2.17834 -0.00001 0.00000 0.00005 0.00005 2.17839 D86 -2.07460 -0.00001 0.00000 -0.00020 -0.00020 -2.07480 D87 0.84843 -0.00002 0.00000 0.00079 0.00079 0.84923 D88 1.16126 -0.00001 0.00000 0.00055 0.00055 1.16181 D89 -2.17834 0.00001 0.00000 -0.00005 -0.00005 -2.17839 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 2.03024 0.00000 0.00000 -0.00025 -0.00025 2.02999 D92 -1.32991 -0.00001 0.00000 0.00074 0.00074 -1.32917 D93 -1.01708 0.00000 0.00000 0.00050 0.00050 -1.01659 D94 2.07460 0.00001 0.00000 0.00020 0.00020 2.07480 D95 -2.03024 0.00000 0.00000 0.00025 0.00025 -2.02999 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 2.92303 -0.00001 0.00000 0.00099 0.00099 2.92402 D98 -3.04733 0.00000 0.00000 0.00075 0.00075 -3.04658 D99 -0.84843 0.00002 0.00000 -0.00079 -0.00079 -0.84923 D100 1.32991 0.00001 0.00000 -0.00074 -0.00074 1.32917 D101 -2.92303 0.00001 0.00000 -0.00099 -0.00099 -2.92402 D102 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D103 0.31282 0.00000 0.00000 -0.00024 -0.00024 0.31258 D104 -1.16126 0.00001 0.00000 -0.00055 -0.00055 -1.16181 D105 1.01708 0.00000 0.00000 -0.00050 -0.00050 1.01659 D106 3.04733 0.00000 0.00000 -0.00075 -0.00075 3.04658 D107 -0.31282 0.00000 0.00000 0.00024 0.00024 -0.31258 D108 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D109 -0.99778 -0.00001 0.00000 -0.00222 -0.00222 -1.00000 D110 0.05549 0.00001 0.00000 -0.00250 -0.00250 0.05299 D111 -2.54832 0.00000 0.00000 -0.00230 -0.00230 -2.55062 D112 -0.54614 -0.00001 0.00000 -0.00243 -0.00243 -0.54857 D113 1.55053 -0.00001 0.00000 0.00008 0.00008 1.55062 D114 2.60381 0.00000 0.00000 -0.00019 -0.00019 2.60361 D115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D116 2.00218 -0.00001 0.00000 -0.00013 -0.00013 2.00205 D117 0.97018 -0.00001 0.00000 0.00085 0.00085 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D136 -0.50535 0.00000 0.00000 0.00027 0.00027 -0.50508 D137 -0.87293 0.00000 0.00000 0.00039 0.00039 -0.87253 D138 0.02199 0.00000 0.00000 -0.00010 -0.00010 0.02189 D139 1.82126 0.00001 0.00000 -0.00038 -0.00038 1.82088 D140 -1.79844 0.00000 0.00000 0.00156 0.00156 -1.79688 D141 0.50535 0.00000 0.00000 -0.00027 -0.00027 0.50508 D142 0.91983 0.00002 0.00000 -0.00033 -0.00033 0.91950 D143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D144 -0.36758 0.00000 0.00000 0.00013 0.00013 -0.36745 D145 0.52734 0.00000 0.00000 -0.00036 -0.00036 0.52697 D146 2.32661 0.00001 0.00000 -0.00064 -0.00064 2.32596 D147 -1.29309 0.00000 0.00000 0.00130 0.00130 -1.29180 D148 0.87293 0.00000 0.00000 -0.00039 -0.00039 0.87253 D149 1.28741 0.00002 0.00000 -0.00046 -0.00046 1.28695 D150 0.36758 0.00000 0.00000 -0.00013 -0.00013 0.36745 D151 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D152 0.89492 0.00000 0.00000 -0.00049 -0.00049 0.89443 D153 2.69419 0.00001 0.00000 -0.00077 -0.00077 2.69342 D154 -0.92551 0.00000 0.00000 0.00117 0.00117 -0.92434 D155 -0.02199 0.00000 0.00000 0.00010 0.00010 -0.02189 D156 0.39249 0.00001 0.00000 0.00003 0.00003 0.39252 D157 -0.52734 0.00000 0.00000 0.00036 0.00036 -0.52697 D158 -0.89492 0.00000 0.00000 0.00049 0.00049 -0.89443 D159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D160 1.79927 0.00001 0.00000 -0.00028 -0.00028 1.79899 D161 -1.82043 0.00000 0.00000 0.00166 0.00166 -1.81877 D162 -1.82126 -0.00001 0.00000 0.00038 0.00038 -1.82088 D163 -1.40678 0.00001 0.00000 0.00031 0.00031 -1.40647 D164 -2.32661 -0.00001 0.00000 0.00064 0.00064 -2.32596 D165 -2.69419 -0.00001 0.00000 0.00077 0.00077 -2.69342 D166 -1.79927 -0.00001 0.00000 0.00028 0.00028 -1.79899 D167 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D168 2.66349 -0.00001 0.00000 0.00194 0.00194 2.66542 D169 1.79844 0.00000 0.00000 -0.00156 -0.00156 1.79688 D170 2.21292 0.00002 0.00000 -0.00163 -0.00163 2.21129 D171 1.29309 0.00000 0.00000 -0.00130 -0.00130 1.29180 D172 0.92551 0.00000 0.00000 -0.00117 -0.00117 0.92434 D173 1.82043 0.00000 0.00000 -0.00166 -0.00166 1.81877 D174 -2.66349 0.00001 0.00000 -0.00194 -0.00194 -2.66542 D175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D176 -1.42540 0.00001 0.00000 -0.00043 -0.00043 -1.42582 D177 1.70739 0.00001 0.00000 -0.00023 -0.00023 1.70716 D178 -1.78465 0.00001 0.00000 -0.00019 -0.00019 -1.78484 D179 1.34814 0.00000 0.00000 0.00001 0.00001 1.34815 D180 -2.26323 0.00000 0.00000 0.00041 0.00041 -2.26282 D181 0.86956 0.00000 0.00000 0.00061 0.00061 0.87017 D182 -2.21799 0.00000 0.00000 0.00010 0.00010 -2.21789 D183 0.91480 -0.00001 0.00000 0.00030 0.00030 0.91510 D184 0.09714 0.00000 0.00000 -0.00045 -0.00045 0.09670 D185 -3.05325 0.00000 0.00000 -0.00024 -0.00024 -3.05350 D186 2.79840 -0.00001 0.00000 0.00135 0.00135 2.79976 D187 -0.35199 -0.00002 0.00000 0.00156 0.00156 -0.35044 D188 1.42540 -0.00001 0.00000 0.00043 0.00043 1.42582 D189 -1.70739 -0.00001 0.00000 0.00023 0.00023 -1.70716 D190 1.78465 -0.00001 0.00000 0.00019 0.00019 1.78484 D191 -1.34814 0.00000 0.00000 -0.00001 -0.00001 -1.34815 D192 2.26323 0.00000 0.00000 -0.00041 -0.00041 2.26282 D193 -0.86956 0.00000 0.00000 -0.00061 -0.00061 -0.87017 D194 2.21799 0.00000 0.00000 -0.00010 -0.00010 2.21789 D195 -0.91480 0.00001 0.00000 -0.00030 -0.00030 -0.91510 D196 -0.09714 0.00000 0.00000 0.00045 0.00045 -0.09670 D197 3.05325 0.00000 0.00000 0.00024 0.00024 3.05350 D198 -2.79840 0.00001 0.00000 -0.00135 -0.00135 -2.79976 D199 0.35199 0.00002 0.00000 -0.00156 -0.00156 0.35044 D200 -1.11586 0.00001 0.00000 0.00005 0.00005 -1.11581 D201 -0.16054 0.00000 0.00000 0.00075 0.00075 -0.15980 D202 2.98889 0.00000 0.00000 0.00057 0.00057 2.98946 D203 1.11586 -0.00001 0.00000 -0.00005 -0.00005 1.11581 D204 0.16054 0.00000 0.00000 -0.00075 -0.00075 0.15980 D205 -2.98889 0.00000 0.00000 -0.00057 -0.00057 -2.98946 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002471 0.001800 NO RMS Displacement 0.000401 0.001200 YES Predicted change in Energy= 7.936968D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462027 -0.939077 0.701532 2 6 0 -0.298236 -1.313643 1.365549 3 6 0 -0.298236 -1.313643 -1.365549 4 6 0 -1.462027 -0.939077 -0.701532 5 6 0 0.581846 -2.398540 0.779112 6 1 0 1.600052 -2.323112 1.175148 7 1 0 0.192417 -3.358866 1.142100 8 6 0 0.581846 -2.398540 -0.779112 9 1 0 1.600052 -2.323112 -1.175148 10 1 0 0.192417 -3.358866 -1.142100 11 1 0 -0.232562 -1.160700 -2.440222 12 1 0 -0.232562 -1.160700 2.440222 13 6 0 1.052447 0.381556 0.697001 14 6 0 1.052447 0.381556 -0.697001 15 6 0 0.200812 1.506624 1.141813 16 6 0 0.200812 1.506624 -1.141813 17 8 0 -0.384754 2.066534 0.000000 18 8 0 -0.022597 1.934426 2.242373 19 8 0 -0.022597 1.934426 -2.242373 20 1 0 1.834894 0.006784 1.343007 21 1 0 1.834894 0.006784 -1.343007 22 1 0 -2.259003 -0.434677 1.241222 23 1 0 -2.259003 -0.434677 -1.241222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391268 0.000000 3 C 2.401569 2.731098 0.000000 4 C 1.403065 2.401569 1.391268 0.000000 5 C 2.512661 1.515076 2.559515 2.915434 0.000000 6 H 3.393552 2.158420 3.328313 3.848871 1.095115 7 H 2.964231 2.115090 3.272917 3.462881 1.098017 8 C 2.915434 2.559515 1.515076 2.512661 1.558223 9 H 3.848871 3.328313 2.158420 3.393552 2.204895 10 H 3.462881 3.272917 2.115090 2.964231 2.182874 11 H 3.381024 3.809409 1.087486 2.140968 3.543955 12 H 2.140968 1.087486 3.809409 3.381024 2.225937 13 C 2.840189 2.268259 2.992015 3.165841 2.820841 14 C 3.165841 2.992015 2.268259 2.840189 3.182657 15 C 2.990040 2.872806 3.806549 3.484883 3.940437 16 C 3.484883 3.806549 2.872806 2.990040 4.368689 17 O 3.269000 3.646615 3.646615 3.269000 4.634459 18 O 3.564151 3.375611 4.862410 4.358390 4.613142 19 O 4.358390 4.862410 3.375611 3.564151 5.316890 20 H 3.489389 2.508840 3.691889 3.993055 2.770143 21 H 3.993055 3.691889 2.508840 3.489389 3.443705 22 H 1.086671 2.152358 3.378230 2.159602 3.484354 23 H 2.159602 3.378230 2.152358 1.086671 4.001115 6 7 8 9 10 6 H 0.000000 7 H 1.747946 0.000000 8 C 2.204895 2.182874 0.000000 9 H 2.350296 2.902389 1.095115 0.000000 10 H 2.902389 2.284201 1.098017 1.747946 0.000000 11 H 4.216702 4.224402 2.225937 2.511989 2.587983 12 H 2.511989 2.587983 3.543955 4.216702 4.224402 13 C 2.800666 3.863745 3.182657 3.334673 4.255902 14 C 3.334673 4.255902 2.820841 2.800666 3.863745 15 C 4.077482 4.865497 4.368689 4.689676 5.374879 16 C 4.689676 5.374879 3.940437 4.077482 4.865497 17 O 4.958772 5.574270 4.634459 4.958772 5.574270 18 O 4.679593 5.410709 5.316890 5.695531 6.286480 19 O 5.695531 6.286480 4.613142 4.679593 5.410709 20 H 2.347711 3.750426 3.443705 3.438702 4.494562 21 H 3.438702 4.494562 2.770143 2.347711 3.750426 22 H 4.296842 3.817088 4.001115 4.929232 4.498951 23 H 4.929232 4.498951 3.484354 4.296842 3.817088 11 12 13 14 15 11 H 0.000000 12 H 4.880444 0.000000 13 C 3.724509 2.658688 0.000000 14 C 2.658688 3.724509 1.394001 0.000000 15 C 4.487026 2.998049 1.479499 2.317821 0.000000 16 C 2.998049 4.487026 2.317821 1.479499 2.283625 17 O 4.048813 4.048813 2.321746 2.321746 1.400044 18 O 5.616991 3.108543 2.440348 3.493858 1.201732 19 O 3.108543 5.616991 3.493858 2.440348 3.418427 20 H 4.466566 2.615583 1.081666 2.216824 2.227155 21 H 2.615583 4.466566 2.216824 1.081666 3.330776 22 H 4.264575 2.463975 3.453709 3.922835 3.135159 23 H 2.463975 4.264575 3.922835 3.453709 3.936774 16 17 18 19 20 16 C 0.000000 17 O 1.400044 0.000000 18 O 3.418427 2.275269 0.000000 19 O 1.201732 2.275269 4.484747 0.000000 20 H 3.330776 3.312563 2.823992 4.474486 0.000000 21 H 2.227155 3.312563 4.474486 2.823992 2.686014 22 H 3.936774 3.362959 3.408294 4.769654 4.118888 23 H 3.135159 3.362959 4.769654 3.408294 4.861390 21 22 23 21 H 0.000000 22 H 4.861390 0.000000 23 H 4.118888 2.482443 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461008 0.933898 0.701532 2 6 0 0.297961 1.310768 1.365549 3 6 0 0.297961 1.310768 -1.365549 4 6 0 1.461008 0.933898 -0.701532 5 6 0 -0.579970 2.397406 0.779112 6 1 0 -1.598324 2.323995 1.175148 7 1 0 -0.188640 3.356959 1.142100 8 6 0 -0.579970 2.397406 -0.779112 9 1 0 -1.598324 2.323995 -1.175148 10 1 0 -0.188640 3.356959 -1.142100 11 1 0 0.231984 1.157956 -2.440222 12 1 0 0.231984 1.157956 2.440222 13 6 0 -1.056076 -0.381753 0.697001 14 6 0 -1.056076 -0.381753 -0.697001 15 6 0 -0.206671 -1.508505 1.141813 16 6 0 -0.206671 -1.508505 -1.141813 17 8 0 0.377785 -2.069573 0.000000 18 8 0 0.015890 -1.936749 2.242373 19 8 0 0.015890 -1.936749 -2.242373 20 1 0 -1.837779 -0.005432 1.343007 21 1 0 -1.837779 -0.005432 -1.343007 22 1 0 2.256983 0.427921 1.241222 23 1 0 2.256983 0.427921 -1.241222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240515 0.8477724 0.6467328 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3745966187 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986459. SCF Done: E(RB3LYP) = -612.683396757 A.U. after 8 cycles Convg = 0.7441D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008447 -0.000004579 -0.000001833 2 6 0.000002239 0.000005504 -0.000005406 3 6 0.000002239 0.000005504 0.000005406 4 6 0.000008447 -0.000004579 0.000001833 5 6 0.000007518 -0.000000212 0.000003022 6 1 0.000006361 0.000005418 -0.000000050 7 1 0.000009911 0.000000351 -0.000000517 8 6 0.000007518 -0.000000212 -0.000003022 9 1 0.000006361 0.000005418 0.000000050 10 1 0.000009911 0.000000351 0.000000517 11 1 0.000000181 -0.000002783 -0.000001987 12 1 0.000000181 -0.000002783 0.000001987 13 6 -0.000011696 -0.000003065 -0.000006861 14 6 -0.000011696 -0.000003065 0.000006861 15 6 -0.000003343 0.000003558 0.000000234 16 6 -0.000003343 0.000003558 -0.000000234 17 8 -0.000010910 -0.000001841 0.000000000 18 8 -0.000010732 -0.000001069 0.000000435 19 8 -0.000010732 -0.000001069 -0.000000435 20 1 -0.000002405 0.000008943 0.000000097 21 1 -0.000002405 0.000008943 -0.000000097 22 1 -0.000001027 -0.000011147 0.000001294 23 1 -0.000001027 -0.000011147 -0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011696 RMS 0.000005421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004017 RMS 0.000000617 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00903 0.00030 0.00068 0.00169 0.00273 Eigenvalues --- 0.00375 0.00525 0.00546 0.00583 0.00784 Eigenvalues --- 0.00790 0.00843 0.01055 0.01069 0.01151 Eigenvalues --- 0.01274 0.01379 0.01714 0.01756 0.01886 Eigenvalues --- 0.01888 0.02110 0.02166 0.02341 0.02434 Eigenvalues --- 0.03030 0.03078 0.03369 0.03576 0.03695 Eigenvalues --- 0.04328 0.04427 0.05755 0.06181 0.06418 Eigenvalues --- 0.07094 0.07776 0.08539 0.08950 0.09489 Eigenvalues --- 0.10696 0.13490 0.14721 0.16786 0.19763 Eigenvalues --- 0.22181 0.22677 0.23376 0.24289 0.25012 Eigenvalues --- 0.25439 0.26481 0.26845 0.27310 0.28206 Eigenvalues --- 0.29917 0.32828 0.33158 0.36132 0.36167 Eigenvalues --- 0.41420 0.90223 0.91456 Eigenvectors required to have negative eigenvalues: R13 R7 R30 R29 R8 1 0.31387 0.31387 0.23066 0.23066 0.17790 R14 R9 R15 R26 R21 1 0.17790 0.16016 0.16016 0.14157 0.14157 RFO step: Lambda0=1.524477309D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.14D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62912 0.00000 0.00000 -0.00004 -0.00004 2.62908 R2 2.65141 0.00000 0.00000 0.00001 0.00001 2.65142 R3 5.36718 0.00000 0.00000 0.00001 0.00001 5.36719 R4 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R5 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R6 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R7 4.28639 0.00000 0.00000 0.00014 0.00014 4.28653 R8 5.42882 0.00000 0.00000 0.00021 0.00021 5.42902 R9 4.74102 0.00000 0.00000 0.00005 0.00005 4.74107 R10 2.62912 0.00000 0.00000 -0.00004 -0.00004 2.62908 R11 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R12 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R13 4.28639 0.00000 0.00000 0.00014 0.00014 4.28653 R14 5.42882 0.00000 0.00000 0.00021 0.00021 5.42902 R15 4.74102 0.00000 0.00000 0.00005 0.00005 4.74107 R16 5.36718 0.00000 0.00000 0.00001 0.00001 5.36719 R17 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R18 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R19 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R20 2.94462 0.00000 0.00000 0.00001 0.00001 2.94463 R21 5.33062 0.00000 0.00000 0.00009 0.00009 5.33071 R22 5.23481 0.00000 0.00000 0.00001 0.00001 5.23482 R23 5.29249 0.00000 0.00000 0.00007 0.00007 5.29256 R24 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R25 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R26 5.33062 0.00000 0.00000 0.00009 0.00009 5.33071 R27 5.23481 0.00000 0.00000 0.00001 0.00001 5.23482 R28 5.29249 0.00000 0.00000 0.00007 0.00007 5.29256 R29 5.02419 0.00000 0.00000 0.00021 0.00021 5.02440 R30 5.02419 0.00000 0.00000 0.00021 0.00021 5.02440 R31 2.63428 0.00000 0.00000 -0.00005 -0.00005 2.63423 R32 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R33 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R34 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R35 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R36 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R37 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 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-0.87010 D194 2.21789 0.00000 0.00000 0.00000 0.00000 2.21790 D195 -0.91510 0.00000 0.00000 0.00001 0.00001 -0.91508 D196 -0.09670 0.00000 0.00000 0.00001 0.00001 -0.09669 D197 3.05350 0.00000 0.00000 0.00002 0.00002 3.05352 D198 -2.79976 0.00000 0.00000 0.00000 0.00000 -2.79976 D199 0.35044 0.00000 0.00000 0.00000 0.00000 0.35044 D200 -1.11581 0.00000 0.00000 0.00003 0.00003 -1.11578 D201 -0.15980 0.00000 0.00000 0.00002 0.00002 -0.15978 D202 2.98946 0.00000 0.00000 0.00002 0.00002 2.98948 D203 1.11581 0.00000 0.00000 -0.00003 -0.00003 1.11578 D204 0.15980 0.00000 0.00000 -0.00002 -0.00002 0.15978 D205 -2.98946 0.00000 0.00000 -0.00002 -0.00002 -2.98948 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-5.951088D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,13) 2.8402 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,13) 2.2683 -DE/DX = 0.0 ! ! R8 R(2,15) 2.8728 -DE/DX = 0.0 ! ! R9 R(2,20) 2.5088 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3913 -DE/DX = 0.0 ! ! R11 R(3,8) 1.5151 -DE/DX = 0.0 ! ! R12 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R13 R(3,14) 2.2683 -DE/DX = 0.0 ! ! R14 R(3,16) 2.8728 -DE/DX = 0.0 ! ! R15 R(3,21) 2.5088 -DE/DX = 0.0 ! ! R16 R(4,14) 2.8402 -DE/DX = 0.0 ! ! R17 R(4,23) 1.0867 -DE/DX = 0.0 ! ! R18 R(5,6) 1.0951 -DE/DX = 0.0 ! ! R19 R(5,7) 1.098 -DE/DX = 0.0 ! ! R20 R(5,8) 1.5582 -DE/DX = 0.0 ! ! R21 R(5,13) 2.8208 -DE/DX = 0.0 ! ! R22 R(5,20) 2.7701 -DE/DX = 0.0 ! ! R23 R(6,13) 2.8007 -DE/DX = 0.0 ! ! R24 R(8,9) 1.0951 -DE/DX = 0.0 ! ! R25 R(8,10) 1.098 -DE/DX = 0.0 ! ! R26 R(8,14) 2.8208 -DE/DX = 0.0 ! ! R27 R(8,21) 2.7701 -DE/DX = 0.0 ! ! R28 R(9,14) 2.8007 -DE/DX = 0.0 ! ! R29 R(11,14) 2.6587 -DE/DX = 0.0 ! ! R30 R(12,13) 2.6587 -DE/DX = 0.0 ! ! R31 R(13,14) 1.394 -DE/DX = 0.0 ! ! R32 R(13,15) 1.4795 -DE/DX = 0.0 ! ! R33 R(13,20) 1.0817 -DE/DX = 0.0 ! ! R34 R(14,16) 1.4795 -DE/DX = 0.0 ! ! R35 R(14,21) 1.0817 -DE/DX = 0.0 ! ! R36 R(15,17) 1.4 -DE/DX = 0.0 ! ! R37 R(15,18) 1.2017 -DE/DX = 0.0 ! ! R38 R(16,17) 1.4 -DE/DX = 0.0 ! ! R39 R(16,19) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5075 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0944 -DE/DX = 0.0 ! ! A3 A(4,1,13) 89.9086 -DE/DX = 0.0 ! ! A4 A(4,1,22) 119.7782 -DE/DX = 0.0 ! ! A5 A(13,1,22) 115.7385 -DE/DX = 0.0 ! ! A6 A(1,2,5) 119.6007 -DE/DX = 0.0 ! ! A7 A(1,2,12) 118.9669 -DE/DX = 0.0 ! ! A8 A(1,2,15) 81.0159 -DE/DX = 0.0 ! ! A9 A(1,2,20) 124.4192 -DE/DX = 0.0 ! ! A10 A(5,2,12) 116.624 -DE/DX = 0.0 ! ! A11 A(5,2,15) 124.8842 -DE/DX = 0.0 ! ! A12 A(12,2,15) 85.8945 -DE/DX = 0.0 ! ! A13 A(12,2,20) 83.3106 -DE/DX = 0.0 ! ! A14 A(15,2,20) 48.3112 -DE/DX = 0.0 ! ! A15 A(4,3,8) 119.6007 -DE/DX = 0.0 ! ! A16 A(4,3,11) 118.9669 -DE/DX = 0.0 ! ! A17 A(4,3,16) 81.0159 -DE/DX = 0.0 ! ! A18 A(4,3,21) 124.4192 -DE/DX = 0.0 ! ! A19 A(8,3,11) 116.624 -DE/DX = 0.0 ! ! A20 A(8,3,16) 124.8842 -DE/DX = 0.0 ! ! A21 A(11,3,16) 85.8945 -DE/DX = 0.0 ! ! A22 A(11,3,21) 83.3106 -DE/DX = 0.0 ! ! A23 A(16,3,21) 48.3112 -DE/DX = 0.0 ! ! A24 A(1,4,3) 118.5075 -DE/DX = 0.0 ! ! A25 A(1,4,14) 89.9086 -DE/DX = 0.0 ! ! A26 A(1,4,23) 119.7782 -DE/DX = 0.0 ! ! A27 A(3,4,23) 120.0944 -DE/DX = 0.0 ! ! A28 A(14,4,23) 115.7385 -DE/DX = 0.0 ! ! A29 A(2,5,6) 110.5356 -DE/DX = 0.0 ! ! A30 A(2,5,7) 106.9954 -DE/DX = 0.0 ! ! A31 A(2,5,8) 112.7722 -DE/DX = 0.0 ! ! A32 A(6,5,7) 105.6907 -DE/DX = 0.0 ! ! A33 A(6,5,8) 111.2009 -DE/DX = 0.0 ! ! A34 A(6,5,20) 56.3585 -DE/DX = 0.0 ! ! A35 A(7,5,8) 109.3043 -DE/DX = 0.0 ! ! A36 A(7,5,13) 158.5535 -DE/DX = 0.0 ! ! A37 A(7,5,20) 148.4905 -DE/DX = 0.0 ! ! A38 A(8,5,13) 88.332 -DE/DX = 0.0 ! ! A39 A(8,5,20) 101.7453 -DE/DX = 0.0 ! ! A40 A(3,8,5) 112.7722 -DE/DX = 0.0 ! ! A41 A(3,8,9) 110.5356 -DE/DX = 0.0 ! ! A42 A(3,8,10) 106.9954 -DE/DX = 0.0 ! ! A43 A(5,8,9) 111.2009 -DE/DX = 0.0 ! ! A44 A(5,8,10) 109.3043 -DE/DX = 0.0 ! ! A45 A(5,8,14) 88.332 -DE/DX = 0.0 ! ! A46 A(5,8,21) 101.7453 -DE/DX = 0.0 ! ! A47 A(9,8,10) 105.6907 -DE/DX = 0.0 ! ! A48 A(9,8,21) 56.3585 -DE/DX = 0.0 ! ! A49 A(10,8,14) 158.5535 -DE/DX = 0.0 ! ! A50 A(10,8,21) 148.4905 -DE/DX = 0.0 ! ! A51 A(1,13,5) 52.6985 -DE/DX = 0.0 ! ! A52 A(1,13,6) 73.9658 -DE/DX = 0.0 ! ! A53 A(1,13,12) 45.6797 -DE/DX = 0.0 ! ! A54 A(1,13,14) 90.0914 -DE/DX = 0.0 ! ! A55 A(1,13,15) 80.9961 -DE/DX = 0.0 ! ! A56 A(1,13,20) 118.5782 -DE/DX = 0.0 ! ! A57 A(2,13,6) 49.0326 -DE/DX = 0.0 ! ! A58 A(2,13,14) 107.142 -DE/DX = 0.0 ! ! A59 A(5,13,12) 47.8231 -DE/DX = 0.0 ! ! A60 A(5,13,14) 91.668 -DE/DX = 0.0 ! ! A61 A(5,13,15) 130.1411 -DE/DX = 0.0 ! ! A62 A(6,13,12) 54.7156 -DE/DX = 0.0 ! ! A63 A(6,13,14) 99.8301 -DE/DX = 0.0 ! ! A64 A(6,13,15) 142.7114 -DE/DX = 0.0 ! ! A65 A(6,13,20) 54.6898 -DE/DX = 0.0 ! ! A66 A(12,13,14) 130.9705 -DE/DX = 0.0 ! ! A67 A(12,13,15) 88.0387 -DE/DX = 0.0 ! ! A68 A(12,13,20) 75.9393 -DE/DX = 0.0 ! ! A69 A(14,13,15) 107.4967 -DE/DX = 0.0 ! ! A70 A(14,13,20) 126.672 -DE/DX = 0.0 ! ! A71 A(15,13,20) 120.0202 -DE/DX = 0.0 ! ! A72 A(3,14,9) 49.0326 -DE/DX = 0.0 ! ! A73 A(3,14,13) 107.142 -DE/DX = 0.0 ! ! A74 A(4,14,8) 52.6985 -DE/DX = 0.0 ! ! A75 A(4,14,9) 73.9658 -DE/DX = 0.0 ! ! A76 A(4,14,11) 45.6797 -DE/DX = 0.0 ! ! A77 A(4,14,13) 90.0914 -DE/DX = 0.0 ! ! A78 A(4,14,16) 80.9961 -DE/DX = 0.0 ! ! A79 A(4,14,21) 118.5782 -DE/DX = 0.0 ! ! A80 A(8,14,11) 47.8231 -DE/DX = 0.0 ! ! A81 A(8,14,13) 91.668 -DE/DX = 0.0 ! ! A82 A(8,14,16) 130.1411 -DE/DX = 0.0 ! ! A83 A(9,14,11) 54.7156 -DE/DX = 0.0 ! ! A84 A(9,14,13) 99.8301 -DE/DX = 0.0 ! ! A85 A(9,14,16) 142.7114 -DE/DX = 0.0 ! ! A86 A(9,14,21) 54.6898 -DE/DX = 0.0 ! ! A87 A(11,14,13) 130.9705 -DE/DX = 0.0 ! ! A88 A(11,14,16) 88.0387 -DE/DX = 0.0 ! ! A89 A(11,14,21) 75.9393 -DE/DX = 0.0 ! ! A90 A(13,14,16) 107.4967 -DE/DX = 0.0 ! ! A91 A(13,14,21) 126.672 -DE/DX = 0.0 ! ! A92 A(16,14,21) 120.0202 -DE/DX = 0.0 ! ! A93 A(2,15,17) 112.5487 -DE/DX = 0.0 ! ! A94 A(2,15,18) 104.2326 -DE/DX = 0.0 ! ! A95 A(13,15,17) 107.438 -DE/DX = 0.0 ! ! A96 A(13,15,18) 130.7726 -DE/DX = 0.0 ! ! A97 A(17,15,18) 121.7876 -DE/DX = 0.0 ! ! A98 A(3,16,17) 112.5487 -DE/DX = 0.0 ! ! A99 A(3,16,19) 104.2326 -DE/DX = 0.0 ! ! A100 A(14,16,17) 107.438 -DE/DX = 0.0 ! ! A101 A(14,16,19) 130.7726 -DE/DX = 0.0 ! ! A102 A(17,16,19) 121.7876 -DE/DX = 0.0 ! ! A103 A(15,17,16) 109.2845 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -35.3991 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 169.9699 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 89.7789 -DE/DX = 0.0 ! ! D4 D(4,1,2,20) 67.3843 -DE/DX = 0.0 ! ! D5 D(22,1,2,5) 159.1367 -DE/DX = 0.0 ! ! D6 D(22,1,2,12) 4.5057 -DE/DX = 0.0 ! ! D7 D(22,1,2,15) -75.6852 -DE/DX = 0.0 ! ! D8 D(22,1,2,20) -98.0798 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,4,14) -45.5498 -DE/DX = 0.0 ! ! D11 D(2,1,4,23) -165.5113 -DE/DX = 0.0 ! ! D12 D(13,1,4,3) 45.5498 -DE/DX = 0.0 ! ! D13 D(13,1,4,14) 0.0 -DE/DX = 0.0 ! ! D14 D(13,1,4,23) -119.9615 -DE/DX = 0.0 ! ! D15 D(22,1,4,3) 165.5113 -DE/DX = 0.0 ! ! D16 D(22,1,4,14) 119.9615 -DE/DX = 0.0 ! ! D17 D(22,1,4,23) 0.0 -DE/DX = 0.0 ! ! D18 D(4,1,13,5) -92.0274 -DE/DX = 0.0 ! ! D19 D(4,1,13,6) -100.2055 -DE/DX = 0.0 ! ! D20 D(4,1,13,12) -156.1906 -DE/DX = 0.0 ! ! D21 D(4,1,13,14) 0.0 -DE/DX = 0.0 ! ! D22 D(4,1,13,15) 107.707 -DE/DX = 0.0 ! ! D23 D(4,1,13,20) -132.9188 -DE/DX = 0.0 ! ! D24 D(22,1,13,5) 144.5659 -DE/DX = 0.0 ! ! D25 D(22,1,13,6) 136.3879 -DE/DX = 0.0 ! ! D26 D(22,1,13,12) 80.4027 -DE/DX = 0.0 ! ! D27 D(22,1,13,14) -123.4066 -DE/DX = 0.0 ! ! D28 D(22,1,13,15) -15.6997 -DE/DX = 0.0 ! ! D29 D(22,1,13,20) 103.6745 -DE/DX = 0.0 ! ! D30 D(1,2,5,6) 158.684 -DE/DX = 0.0 ! ! D31 D(1,2,5,7) -86.7037 -DE/DX = 0.0 ! ! D32 D(1,2,5,8) 33.509 -DE/DX = 0.0 ! ! D33 D(12,2,5,6) -46.1069 -DE/DX = 0.0 ! ! D34 D(12,2,5,7) 68.5053 -DE/DX = 0.0 ! ! D35 D(12,2,5,8) -171.282 -DE/DX = 0.0 ! ! D36 D(15,2,5,6) 58.4812 -DE/DX = 0.0 ! ! D37 D(15,2,5,7) 173.0934 -DE/DX = 0.0 ! ! D38 D(15,2,5,8) -66.6938 -DE/DX = 0.0 ! ! D39 D(1,2,15,17) -30.389 -DE/DX = 0.0 ! ! D40 D(1,2,15,18) 103.5389 -DE/DX = 0.0 ! ! D41 D(5,2,15,17) 89.5717 -DE/DX = 0.0 ! ! D42 D(5,2,15,18) -136.5004 -DE/DX = 0.0 ! ! D43 D(12,2,15,17) -150.583 -DE/DX = 0.0 ! ! D44 D(12,2,15,18) -16.655 -DE/DX = 0.0 ! ! D45 D(20,2,15,17) 124.7224 -DE/DX = 0.0 ! ! D46 D(20,2,15,18) -101.3497 -DE/DX = 0.0 ! ! D47 D(8,3,4,1) 35.3991 -DE/DX = 0.0 ! ! D48 D(8,3,4,23) -159.1367 -DE/DX = 0.0 ! ! D49 D(11,3,4,1) -169.9699 -DE/DX = 0.0 ! ! D50 D(11,3,4,23) -4.5057 -DE/DX = 0.0 ! ! D51 D(16,3,4,1) -89.7789 -DE/DX = 0.0 ! ! D52 D(16,3,4,23) 75.6852 -DE/DX = 0.0 ! ! D53 D(21,3,4,1) -67.3843 -DE/DX = 0.0 ! ! D54 D(21,3,4,23) 98.0798 -DE/DX = 0.0 ! ! D55 D(4,3,8,5) -33.509 -DE/DX = 0.0 ! ! D56 D(4,3,8,9) -158.684 -DE/DX = 0.0 ! ! D57 D(4,3,8,10) 86.7037 -DE/DX = 0.0 ! ! D58 D(11,3,8,5) 171.282 -DE/DX = 0.0 ! ! D59 D(11,3,8,9) 46.1069 -DE/DX = 0.0 ! ! D60 D(11,3,8,10) -68.5053 -DE/DX = 0.0 ! ! D61 D(16,3,8,5) 66.6938 -DE/DX = 0.0 ! ! D62 D(16,3,8,9) -58.4812 -DE/DX = 0.0 ! ! D63 D(16,3,8,10) -173.0934 -DE/DX = 0.0 ! ! D64 D(4,3,16,17) 30.389 -DE/DX = 0.0 ! ! D65 D(4,3,16,19) -103.5389 -DE/DX = 0.0 ! ! D66 D(8,3,16,17) -89.5717 -DE/DX = 0.0 ! ! D67 D(8,3,16,19) 136.5004 -DE/DX = 0.0 ! ! D68 D(11,3,16,17) 150.583 -DE/DX = 0.0 ! ! D69 D(11,3,16,19) 16.655 -DE/DX = 0.0 ! ! D70 D(21,3,16,17) -124.7224 -DE/DX = 0.0 ! ! D71 D(21,3,16,19) 101.3497 -DE/DX = 0.0 ! ! D72 D(1,4,14,8) 92.0274 -DE/DX = 0.0 ! ! D73 D(1,4,14,9) 100.2055 -DE/DX = 0.0 ! ! D74 D(1,4,14,11) 156.1906 -DE/DX = 0.0 ! ! D75 D(1,4,14,13) 0.0 -DE/DX = 0.0 ! ! D76 D(1,4,14,16) -107.707 -DE/DX = 0.0 ! ! D77 D(1,4,14,21) 132.9188 -DE/DX = 0.0 ! ! D78 D(23,4,14,8) -144.5659 -DE/DX = 0.0 ! ! D79 D(23,4,14,9) -136.3879 -DE/DX = 0.0 ! ! D80 D(23,4,14,11) -80.4027 -DE/DX = 0.0 ! ! D81 D(23,4,14,13) 123.4066 -DE/DX = 0.0 ! ! D82 D(23,4,14,16) 15.6997 -DE/DX = 0.0 ! ! D83 D(23,4,14,21) -103.6745 -DE/DX = 0.0 ! ! D84 D(2,5,8,3) 0.0 -DE/DX = 0.0 ! ! D85 D(2,5,8,9) 124.8127 -DE/DX = 0.0 ! ! D86 D(2,5,8,10) -118.8772 -DE/DX = 0.0 ! ! D87 D(2,5,8,14) 48.6571 -DE/DX = 0.0 ! ! D88 D(2,5,8,21) 66.5665 -DE/DX = 0.0 ! ! D89 D(6,5,8,3) -124.8127 -DE/DX = 0.0 ! ! D90 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D91 D(6,5,8,10) 116.3101 -DE/DX = 0.0 ! ! D92 D(6,5,8,14) -76.1557 -DE/DX = 0.0 ! ! D93 D(6,5,8,21) -58.2462 -DE/DX = 0.0 ! ! D94 D(7,5,8,3) 118.8772 -DE/DX = 0.0 ! ! D95 D(7,5,8,9) -116.3101 -DE/DX = 0.0 ! ! D96 D(7,5,8,10) 0.0 -DE/DX = 0.0 ! ! D97 D(7,5,8,14) 167.5343 -DE/DX = 0.0 ! ! D98 D(7,5,8,21) -174.5562 -DE/DX = 0.0 ! ! D99 D(13,5,8,3) -48.6571 -DE/DX = 0.0 ! ! D100 D(13,5,8,9) 76.1557 -DE/DX = 0.0 ! ! D101 D(13,5,8,10) -167.5343 -DE/DX = 0.0 ! ! D102 D(13,5,8,14) 0.0 -DE/DX = 0.0 ! ! D103 D(13,5,8,21) 17.9095 -DE/DX = 0.0 ! ! D104 D(20,5,8,3) -66.5665 -DE/DX = 0.0 ! ! D105 D(20,5,8,9) 58.2462 -DE/DX = 0.0 ! ! D106 D(20,5,8,10) 174.5562 -DE/DX = 0.0 ! ! D107 D(20,5,8,14) -17.9095 -DE/DX = 0.0 ! ! D108 D(20,5,8,21) 0.0 -DE/DX = 0.0 ! ! D109 D(7,5,13,1) -57.296 -DE/DX = 0.0 ! ! D110 D(7,5,13,12) 3.0363 -DE/DX = 0.0 ! ! D111 D(7,5,13,14) -146.1397 -DE/DX = 0.0 ! ! D112 D(7,5,13,15) -31.4307 -DE/DX = 0.0 ! ! D113 D(8,5,13,1) 88.8438 -DE/DX = 0.0 ! ! D114 D(8,5,13,12) 149.176 -DE/DX = 0.0 ! ! D115 D(8,5,13,14) 0.0 -DE/DX = 0.0 ! ! D116 D(8,5,13,15) 114.709 -DE/DX = 0.0 ! ! D117 D(13,5,20,2) 55.6363 -DE/DX = 0.0 ! ! D118 D(5,8,14,4) -88.8438 -DE/DX = 0.0 ! ! D119 D(5,8,14,11) -149.176 -DE/DX = 0.0 ! ! D120 D(5,8,14,13) 0.0 -DE/DX = 0.0 ! ! D121 D(5,8,14,16) -114.709 -DE/DX = 0.0 ! ! D122 D(10,8,14,4) 57.296 -DE/DX = 0.0 ! ! D123 D(10,8,14,11) -3.0363 -DE/DX = 0.0 ! ! D124 D(10,8,14,13) 146.1397 -DE/DX = 0.0 ! ! D125 D(10,8,14,16) 31.4307 -DE/DX = 0.0 ! ! D126 D(14,8,21,3) -55.6363 -DE/DX = 0.0 ! ! D127 D(1,13,14,3) -23.7442 -DE/DX = 0.0 ! ! D128 D(1,13,14,4) 0.0 -DE/DX = 0.0 ! ! D129 D(1,13,14,8) -52.6833 -DE/DX = 0.0 ! ! D130 D(1,13,14,9) -73.7367 -DE/DX = 0.0 ! ! D131 D(1,13,14,11) -22.4899 -DE/DX = 0.0 ! ! D132 D(1,13,14,16) 80.5847 -DE/DX = 0.0 ! ! D133 D(1,13,14,21) -126.6978 -DE/DX = 0.0 ! ! D134 D(2,13,14,3) 0.0 -DE/DX = 0.0 ! ! D135 D(2,13,14,4) 23.7442 -DE/DX = 0.0 ! ! D136 D(2,13,14,8) -28.9391 -DE/DX = 0.0 ! ! D137 D(2,13,14,9) -49.9925 -DE/DX = 0.0 ! ! D138 D(2,13,14,11) 1.2543 -DE/DX = 0.0 ! ! D139 D(2,13,14,16) 104.3289 -DE/DX = 0.0 ! ! D140 D(2,13,14,21) -102.9535 -DE/DX = 0.0 ! ! D141 D(5,13,14,3) 28.9391 -DE/DX = 0.0 ! ! D142 D(5,13,14,4) 52.6833 -DE/DX = 0.0 ! ! D143 D(5,13,14,8) 0.0 -DE/DX = 0.0 ! ! D144 D(5,13,14,9) -21.0534 -DE/DX = 0.0 ! ! D145 D(5,13,14,11) 30.1934 -DE/DX = 0.0 ! ! D146 D(5,13,14,16) 133.268 -DE/DX = 0.0 ! ! D147 D(5,13,14,21) -74.0145 -DE/DX = 0.0 ! ! D148 D(6,13,14,3) 49.9925 -DE/DX = 0.0 ! ! D149 D(6,13,14,4) 73.7367 -DE/DX = 0.0 ! ! D150 D(6,13,14,8) 21.0534 -DE/DX = 0.0 ! ! D151 D(6,13,14,9) 0.0 -DE/DX = 0.0 ! ! D152 D(6,13,14,11) 51.2468 -DE/DX = 0.0 ! ! D153 D(6,13,14,16) 154.3214 -DE/DX = 0.0 ! ! D154 D(6,13,14,21) -52.961 -DE/DX = 0.0 ! ! D155 D(12,13,14,3) -1.2543 -DE/DX = 0.0 ! ! D156 D(12,13,14,4) 22.4899 -DE/DX = 0.0 ! ! D157 D(12,13,14,8) -30.1934 -DE/DX = 0.0 ! ! D158 D(12,13,14,9) -51.2468 -DE/DX = 0.0 ! ! D159 D(12,13,14,11) 0.0 -DE/DX = 0.0 ! ! D160 D(12,13,14,16) 103.0746 -DE/DX = 0.0 ! ! D161 D(12,13,14,21) -104.2079 -DE/DX = 0.0 ! ! D162 D(15,13,14,3) -104.3289 -DE/DX = 0.0 ! ! D163 D(15,13,14,4) -80.5847 -DE/DX = 0.0 ! ! D164 D(15,13,14,8) -133.268 -DE/DX = 0.0 ! ! D165 D(15,13,14,9) -154.3214 -DE/DX = 0.0 ! ! D166 D(15,13,14,11) -103.0746 -DE/DX = 0.0 ! ! D167 D(15,13,14,16) 0.0 -DE/DX = 0.0 ! ! D168 D(15,13,14,21) 152.7176 -DE/DX = 0.0 ! ! D169 D(20,13,14,3) 102.9535 -DE/DX = 0.0 ! ! D170 D(20,13,14,4) 126.6978 -DE/DX = 0.0 ! ! D171 D(20,13,14,8) 74.0145 -DE/DX = 0.0 ! ! D172 D(20,13,14,9) 52.961 -DE/DX = 0.0 ! ! D173 D(20,13,14,11) 104.2079 -DE/DX = 0.0 ! ! D174 D(20,13,14,16) -152.7176 -DE/DX = 0.0 ! ! D175 D(20,13,14,21) 0.0 -DE/DX = 0.0 ! ! D176 D(1,13,15,17) -81.6937 -DE/DX = 0.0 ! ! D177 D(1,13,15,18) 97.8133 -DE/DX = 0.0 ! ! D178 D(5,13,15,17) -102.2638 -DE/DX = 0.0 ! ! D179 D(5,13,15,18) 77.2433 -DE/DX = 0.0 ! ! D180 D(6,13,15,17) -129.6501 -DE/DX = 0.0 ! ! D181 D(6,13,15,18) 49.857 -DE/DX = 0.0 ! ! D182 D(12,13,15,17) -127.0759 -DE/DX = 0.0 ! ! D183 D(12,13,15,18) 52.4312 -DE/DX = 0.0 ! ! D184 D(14,13,15,17) 5.5403 -DE/DX = 0.0 ! ! D185 D(14,13,15,18) -174.9526 -DE/DX = 0.0 ! ! D186 D(20,13,15,17) 160.4142 -DE/DX = 0.0 ! ! D187 D(20,13,15,18) -20.0787 -DE/DX = 0.0 ! ! D188 D(4,14,16,17) 81.6937 -DE/DX = 0.0 ! ! D189 D(4,14,16,19) -97.8133 -DE/DX = 0.0 ! ! D190 D(8,14,16,17) 102.2638 -DE/DX = 0.0 ! ! D191 D(8,14,16,19) -77.2433 -DE/DX = 0.0 ! ! D192 D(9,14,16,17) 129.6501 -DE/DX = 0.0 ! ! D193 D(9,14,16,19) -49.857 -DE/DX = 0.0 ! ! D194 D(11,14,16,17) 127.0759 -DE/DX = 0.0 ! ! D195 D(11,14,16,19) -52.4312 -DE/DX = 0.0 ! ! D196 D(13,14,16,17) -5.5403 -DE/DX = 0.0 ! ! D197 D(13,14,16,19) 174.9526 -DE/DX = 0.0 ! ! D198 D(21,14,16,17) -160.4142 -DE/DX = 0.0 ! ! D199 D(21,14,16,19) 20.0787 -DE/DX = 0.0 ! ! D200 D(2,15,17,16) -63.9313 -DE/DX = 0.0 ! ! D201 D(13,15,17,16) -9.1558 -DE/DX = 0.0 ! ! D202 D(18,15,17,16) 171.2834 -DE/DX = 0.0 ! ! D203 D(3,16,17,15) 63.9313 -DE/DX = 0.0 ! ! D204 D(14,16,17,15) 9.1558 -DE/DX = 0.0 ! ! D205 D(19,16,17,15) -171.2834 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462027 -0.939077 0.701532 2 6 0 -0.298236 -1.313643 1.365549 3 6 0 -0.298236 -1.313643 -1.365549 4 6 0 -1.462027 -0.939077 -0.701532 5 6 0 0.581846 -2.398540 0.779112 6 1 0 1.600052 -2.323112 1.175148 7 1 0 0.192417 -3.358866 1.142100 8 6 0 0.581846 -2.398540 -0.779112 9 1 0 1.600052 -2.323112 -1.175148 10 1 0 0.192417 -3.358866 -1.142100 11 1 0 -0.232562 -1.160700 -2.440222 12 1 0 -0.232562 -1.160700 2.440222 13 6 0 1.052447 0.381556 0.697001 14 6 0 1.052447 0.381556 -0.697001 15 6 0 0.200812 1.506624 1.141813 16 6 0 0.200812 1.506624 -1.141813 17 8 0 -0.384754 2.066534 0.000000 18 8 0 -0.022597 1.934426 2.242373 19 8 0 -0.022597 1.934426 -2.242373 20 1 0 1.834894 0.006784 1.343007 21 1 0 1.834894 0.006784 -1.343007 22 1 0 -2.259003 -0.434677 1.241222 23 1 0 -2.259003 -0.434677 -1.241222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391268 0.000000 3 C 2.401569 2.731098 0.000000 4 C 1.403065 2.401569 1.391268 0.000000 5 C 2.512661 1.515076 2.559515 2.915434 0.000000 6 H 3.393552 2.158420 3.328313 3.848871 1.095115 7 H 2.964231 2.115090 3.272917 3.462881 1.098017 8 C 2.915434 2.559515 1.515076 2.512661 1.558223 9 H 3.848871 3.328313 2.158420 3.393552 2.204895 10 H 3.462881 3.272917 2.115090 2.964231 2.182874 11 H 3.381024 3.809409 1.087486 2.140968 3.543955 12 H 2.140968 1.087486 3.809409 3.381024 2.225937 13 C 2.840189 2.268259 2.992015 3.165841 2.820841 14 C 3.165841 2.992015 2.268259 2.840189 3.182657 15 C 2.990040 2.872806 3.806549 3.484883 3.940437 16 C 3.484883 3.806549 2.872806 2.990040 4.368689 17 O 3.269000 3.646615 3.646615 3.269000 4.634459 18 O 3.564151 3.375611 4.862410 4.358390 4.613142 19 O 4.358390 4.862410 3.375611 3.564151 5.316890 20 H 3.489389 2.508840 3.691889 3.993055 2.770143 21 H 3.993055 3.691889 2.508840 3.489389 3.443705 22 H 1.086671 2.152358 3.378230 2.159602 3.484354 23 H 2.159602 3.378230 2.152358 1.086671 4.001115 6 7 8 9 10 6 H 0.000000 7 H 1.747946 0.000000 8 C 2.204895 2.182874 0.000000 9 H 2.350296 2.902389 1.095115 0.000000 10 H 2.902389 2.284201 1.098017 1.747946 0.000000 11 H 4.216702 4.224402 2.225937 2.511989 2.587983 12 H 2.511989 2.587983 3.543955 4.216702 4.224402 13 C 2.800666 3.863745 3.182657 3.334673 4.255902 14 C 3.334673 4.255902 2.820841 2.800666 3.863745 15 C 4.077482 4.865497 4.368689 4.689676 5.374879 16 C 4.689676 5.374879 3.940437 4.077482 4.865497 17 O 4.958772 5.574270 4.634459 4.958772 5.574270 18 O 4.679593 5.410709 5.316890 5.695531 6.286480 19 O 5.695531 6.286480 4.613142 4.679593 5.410709 20 H 2.347711 3.750426 3.443705 3.438702 4.494562 21 H 3.438702 4.494562 2.770143 2.347711 3.750426 22 H 4.296842 3.817088 4.001115 4.929232 4.498951 23 H 4.929232 4.498951 3.484354 4.296842 3.817088 11 12 13 14 15 11 H 0.000000 12 H 4.880444 0.000000 13 C 3.724509 2.658688 0.000000 14 C 2.658688 3.724509 1.394001 0.000000 15 C 4.487026 2.998049 1.479499 2.317821 0.000000 16 C 2.998049 4.487026 2.317821 1.479499 2.283625 17 O 4.048813 4.048813 2.321746 2.321746 1.400044 18 O 5.616991 3.108543 2.440348 3.493858 1.201732 19 O 3.108543 5.616991 3.493858 2.440348 3.418427 20 H 4.466566 2.615583 1.081666 2.216824 2.227155 21 H 2.615583 4.466566 2.216824 1.081666 3.330776 22 H 4.264575 2.463975 3.453709 3.922835 3.135159 23 H 2.463975 4.264575 3.922835 3.453709 3.936774 16 17 18 19 20 16 C 0.000000 17 O 1.400044 0.000000 18 O 3.418427 2.275269 0.000000 19 O 1.201732 2.275269 4.484747 0.000000 20 H 3.330776 3.312563 2.823992 4.474486 0.000000 21 H 2.227155 3.312563 4.474486 2.823992 2.686014 22 H 3.936774 3.362959 3.408294 4.769654 4.118888 23 H 3.135159 3.362959 4.769654 3.408294 4.861390 21 22 23 21 H 0.000000 22 H 4.861390 0.000000 23 H 4.118888 2.482443 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461008 0.933898 0.701532 2 6 0 0.297961 1.310768 1.365549 3 6 0 0.297961 1.310768 -1.365549 4 6 0 1.461008 0.933898 -0.701532 5 6 0 -0.579970 2.397406 0.779112 6 1 0 -1.598324 2.323995 1.175148 7 1 0 -0.188640 3.356959 1.142100 8 6 0 -0.579970 2.397406 -0.779112 9 1 0 -1.598324 2.323995 -1.175148 10 1 0 -0.188640 3.356959 -1.142100 11 1 0 0.231984 1.157956 -2.440222 12 1 0 0.231984 1.157956 2.440222 13 6 0 -1.056076 -0.381753 0.697001 14 6 0 -1.056076 -0.381753 -0.697001 15 6 0 -0.206671 -1.508505 1.141813 16 6 0 -0.206671 -1.508505 -1.141813 17 8 0 0.377785 -2.069573 0.000000 18 8 0 0.015890 -1.936749 2.242373 19 8 0 0.015890 -1.936749 -2.242373 20 1 0 -1.837779 -0.005432 1.343007 21 1 0 -1.837779 -0.005432 -1.343007 22 1 0 2.256983 0.427921 1.241222 23 1 0 2.256983 0.427921 -1.241222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240515 0.8477724 0.6467328 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20128 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23151 -10.23149 -10.22562 -10.22506 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62295 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42027 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27218 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27656 0.30572 0.32446 0.38984 Alpha virt. eigenvalues -- 0.39924 0.42227 0.44298 0.45562 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49904 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57121 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70068 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77520 0.78678 0.81831 0.82095 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83575 0.84459 0.85551 0.86018 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92057 Alpha virt. eigenvalues -- 0.94367 0.94390 0.97258 0.99763 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07565 1.07800 1.08166 Alpha virt. eigenvalues -- 1.14950 1.15946 1.18251 1.19679 1.23767 Alpha virt. eigenvalues -- 1.24277 1.31787 1.35075 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43686 1.45296 1.48598 Alpha virt. eigenvalues -- 1.50209 1.51626 1.52385 1.61585 1.63368 Alpha virt. eigenvalues -- 1.69146 1.71426 1.72024 1.73008 1.76305 Alpha virt. eigenvalues -- 1.77756 1.77919 1.79646 1.80455 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84877 1.85991 1.86529 1.89842 Alpha virt. eigenvalues -- 1.92885 1.95318 1.96029 1.98630 2.01079 Alpha virt. eigenvalues -- 2.04057 2.05344 2.07179 2.08689 2.08814 Alpha virt. eigenvalues -- 2.13519 2.14457 2.22479 2.22562 2.25999 Alpha virt. eigenvalues -- 2.26702 2.29474 2.29541 2.31464 2.37114 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42270 2.46731 Alpha virt. eigenvalues -- 2.52135 2.57991 2.58155 2.62351 2.64350 Alpha virt. eigenvalues -- 2.65795 2.67078 2.67365 2.69212 2.69765 Alpha virt. eigenvalues -- 2.72641 2.81355 2.83419 2.89748 2.92082 Alpha virt. eigenvalues -- 2.99340 3.03257 3.08483 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03892 4.09582 4.10946 4.17763 4.30263 Alpha virt. eigenvalues -- 4.34172 4.40756 4.41731 4.50919 4.54859 Alpha virt. eigenvalues -- 4.55469 4.74087 4.93954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896005 0.546424 -0.042805 0.512305 -0.031222 0.003595 2 C 0.546424 4.989218 -0.021651 -0.042805 0.372819 -0.033835 3 C -0.042805 -0.021651 4.989218 0.546424 -0.031956 0.001401 4 C 0.512305 -0.042805 0.546424 4.896005 -0.028367 0.000743 5 C -0.031222 0.372819 -0.031956 -0.028367 5.061504 0.364450 6 H 0.003595 -0.033835 0.001401 0.000743 0.364450 0.587032 7 H -0.005806 -0.035599 0.001682 0.001668 0.375138 -0.037924 8 C -0.028367 -0.031956 0.372819 -0.031222 0.327556 -0.029469 9 H 0.000743 0.001401 -0.033835 0.003595 -0.029469 -0.009550 10 H 0.001668 0.001682 -0.035599 -0.005806 -0.032128 0.004233 11 H 0.006671 0.000227 0.364726 -0.038225 0.004711 -0.000143 12 H -0.038225 0.364726 0.000227 0.006671 -0.045638 -0.001301 13 C -0.003743 0.100706 -0.018697 -0.030023 -0.012752 -0.005208 14 C -0.030023 -0.018697 0.100706 -0.003743 -0.010363 0.001199 15 C -0.002571 -0.005501 0.000234 -0.000912 0.000742 0.000256 16 C -0.000912 0.000234 -0.005501 -0.002571 0.000133 -0.000019 17 O 0.003592 -0.002029 -0.002029 0.003592 -0.000007 0.000000 18 O -0.002277 -0.002598 0.000023 0.000144 0.000089 0.000004 19 O 0.000144 0.000023 -0.002598 -0.002277 0.000000 0.000000 20 H 0.000293 -0.009886 0.000943 0.000618 -0.003140 0.004557 21 H 0.000618 0.000943 -0.009886 0.000293 -0.000388 -0.000242 22 H 0.372197 -0.047013 0.005500 -0.045387 0.005055 -0.000151 23 H -0.045387 0.005500 -0.047013 0.372197 -0.000087 0.000012 7 8 9 10 11 12 1 C -0.005806 -0.028367 0.000743 0.001668 0.006671 -0.038225 2 C -0.035599 -0.031956 0.001401 0.001682 0.000227 0.364726 3 C 0.001682 0.372819 -0.033835 -0.035599 0.364726 0.000227 4 C 0.001668 -0.031222 0.003595 -0.005806 -0.038225 0.006671 5 C 0.375138 0.327556 -0.029469 -0.032128 0.004711 -0.045638 6 H -0.037924 -0.029469 -0.009550 0.004233 -0.000143 -0.001301 7 H 0.570712 -0.032128 0.004233 -0.011443 -0.000094 -0.000719 8 C -0.032128 5.061504 0.364450 0.375138 -0.045638 0.004711 9 H 0.004233 0.364450 0.587032 -0.037924 -0.001301 -0.000143 10 H -0.011443 0.375138 -0.037924 0.570712 -0.000719 -0.000094 11 H -0.000094 -0.045638 -0.001301 -0.000719 0.559468 -0.000004 12 H -0.000719 0.004711 -0.000143 -0.000094 -0.000004 0.559468 13 C 0.002102 -0.010363 0.001199 0.000187 0.001416 -0.013648 14 C 0.000187 -0.012752 -0.005208 0.002102 -0.013648 0.001416 15 C -0.000028 0.000133 -0.000019 0.000002 -0.000021 -0.000207 16 C 0.000002 0.000742 0.000256 -0.000028 -0.000207 -0.000021 17 O 0.000000 -0.000007 0.000000 0.000000 0.000070 0.000070 18 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.002779 19 O 0.000000 0.000089 0.000004 -0.000001 0.002779 0.000000 20 H 0.000061 -0.000388 -0.000242 0.000014 -0.000042 -0.000242 21 H 0.000014 -0.003140 0.004557 0.000061 -0.000242 -0.000042 22 H -0.000088 -0.000087 0.000012 -0.000002 -0.000121 -0.006574 23 H -0.000002 0.005055 -0.000151 -0.000088 -0.006574 -0.000121 13 14 15 16 17 18 1 C -0.003743 -0.030023 -0.002571 -0.000912 0.003592 -0.002277 2 C 0.100706 -0.018697 -0.005501 0.000234 -0.002029 -0.002598 3 C -0.018697 0.100706 0.000234 -0.005501 -0.002029 0.000023 4 C -0.030023 -0.003743 -0.000912 -0.002571 0.003592 0.000144 5 C -0.012752 -0.010363 0.000742 0.000133 -0.000007 0.000089 6 H -0.005208 0.001199 0.000256 -0.000019 0.000000 0.000004 7 H 0.002102 0.000187 -0.000028 0.000002 0.000000 -0.000001 8 C -0.010363 -0.012752 0.000133 0.000742 -0.000007 0.000000 9 H 0.001199 -0.005208 -0.000019 0.000256 0.000000 0.000000 10 H 0.000187 0.002102 0.000002 -0.000028 0.000000 0.000000 11 H 0.001416 -0.013648 -0.000021 -0.000207 0.000070 0.000000 12 H -0.013648 0.001416 -0.000207 -0.000021 0.000070 0.002779 13 C 5.397131 0.368451 0.325394 -0.030438 -0.099415 -0.074189 14 C 0.368451 5.397131 -0.030438 0.325394 -0.099415 0.003664 15 C 0.325394 -0.030438 4.305763 -0.025543 0.215541 0.610137 16 C -0.030438 0.325394 -0.025543 4.305763 0.215541 0.000059 17 O -0.099415 -0.099415 0.215541 0.215541 8.360699 -0.065070 18 O -0.074189 0.003664 0.610137 0.000059 -0.065070 7.984618 19 O 0.003664 -0.074189 0.000059 0.610137 -0.065070 -0.000027 20 H 0.356128 -0.030382 -0.026619 0.003712 0.002655 0.000418 21 H -0.030382 0.356128 0.003712 -0.026619 0.002655 -0.000034 22 H 0.000664 -0.000076 0.001552 -0.000066 -0.000306 0.000300 23 H -0.000076 0.000664 -0.000066 0.001552 -0.000306 0.000002 19 20 21 22 23 1 C 0.000144 0.000293 0.000618 0.372197 -0.045387 2 C 0.000023 -0.009886 0.000943 -0.047013 0.005500 3 C -0.002598 0.000943 -0.009886 0.005500 -0.047013 4 C -0.002277 0.000618 0.000293 -0.045387 0.372197 5 C 0.000000 -0.003140 -0.000388 0.005055 -0.000087 6 H 0.000000 0.004557 -0.000242 -0.000151 0.000012 7 H 0.000000 0.000061 0.000014 -0.000088 -0.000002 8 C 0.000089 -0.000388 -0.003140 -0.000087 0.005055 9 H 0.000004 -0.000242 0.004557 0.000012 -0.000151 10 H -0.000001 0.000014 0.000061 -0.000002 -0.000088 11 H 0.002779 -0.000042 -0.000242 -0.000121 -0.006574 12 H 0.000000 -0.000242 -0.000042 -0.006574 -0.000121 13 C 0.003664 0.356128 -0.030382 0.000664 -0.000076 14 C -0.074189 -0.030382 0.356128 -0.000076 0.000664 15 C 0.000059 -0.026619 0.003712 0.001552 -0.000066 16 C 0.610137 0.003712 -0.026619 -0.000066 0.001552 17 O -0.065070 0.002655 0.002655 -0.000306 -0.000306 18 O -0.000027 0.000418 -0.000034 0.000300 0.000002 19 O 7.984618 -0.000034 0.000418 0.000002 0.000300 20 H -0.000034 0.527678 -0.002602 -0.000073 0.000007 21 H 0.000418 -0.002602 0.527678 0.000007 -0.000073 22 H 0.000002 -0.000073 0.000007 0.557641 -0.006169 23 H 0.000300 0.000007 -0.000073 -0.006169 0.557641 Mulliken atomic charges: 1 1 C -0.112916 2 C -0.132333 3 C -0.132333 4 C -0.112916 5 C -0.286680 6 H 0.150362 7 H 0.168035 8 C -0.286680 9 H 0.150362 10 H 0.168035 11 H 0.166910 12 H 0.166910 13 C -0.228109 14 C -0.228109 15 C 0.628400 16 C 0.628400 17 O -0.470763 18 O -0.458039 19 O -0.458039 20 H 0.176567 21 H 0.176567 22 H 0.163184 23 H 0.163184 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050268 2 C 0.034577 3 C 0.034577 4 C 0.050268 5 C 0.031717 8 C 0.031717 13 C -0.051542 14 C -0.051542 15 C 0.628400 16 C 0.628400 17 O -0.470763 18 O -0.458039 19 O -0.458039 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1919.8702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5517 Y= 5.9141 Z= 0.0000 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1610 YY= -81.1743 ZZ= -82.0844 XY= 0.6968 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3123 YY= -3.7010 ZZ= -4.6112 XY= 0.6968 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7508 YYY= 12.7864 ZZZ= 0.0000 XYY= -9.5766 XXY= -7.9239 XXZ= 0.0000 XZZ= -1.0037 YZZ= 27.6189 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.7411 YYYY= -1271.6776 ZZZZ= -846.9417 XXXY= -14.3671 XXXZ= 0.0000 YYYX= 3.5585 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -282.7836 XXZZ= -183.2096 YYZZ= -393.4606 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2264 N-N= 8.133745966187D+02 E-N=-3.054120159705D+03 KE= 6.071004179230D+02 Symmetry A' KE= 3.421623814443D+02 Symmetry A" KE= 2.649380364787D+02 1\1\GINC-CX1-14-33-2\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\30-Oct-2 012\0\\# opt=(calcfc,ts,noeigen) b3lyp/6-31g(d)\\MS_ENDO_TS_UNFROZEN_D FT_OPT\\0,1\C,-1.4620272453,-0.9390774603,0.7015323808\C,-0.2982358996 ,-1.313642864,1.3655489747\C,-0.2982358996,-1.313642864,-1.3655489747\ C,-1.4620272453,-0.9390774603,-0.7015323808\C,0.5818458608,-2.39853988 69,0.7791116164\H,1.6000519663,-2.3231124032,1.1751478248\H,0.19241708 35,-3.3588660312,1.1421004827\C,0.5818458608,-2.3985398869,-0.77911161 64\H,1.6000519663,-2.3231124032,-1.1751478248\H,0.1924170835,-3.358866 0312,-1.1421004827\H,-0.2325618803,-1.1607004449,-2.4402219074\H,-0.23 25618803,-1.1607004449,2.4402219074\C,1.0524466079,0.3815561504,0.6970 005037\C,1.0524466079,0.3815561504,-0.6970005037\C,0.2008122337,1.5066 239349,1.1418126272\C,0.2008122337,1.5066239349,-1.1418126272\O,-0.384 7544456,2.066533671,0.\O,-0.0225966107,1.9344260721,2.2423733067\O,-0. 0225966107,1.9344260721,-2.2423733067\H,1.8348937514,0.0067842253,1.34 30071964\H,1.8348937514,0.0067842253,-1.3430071964\H,-2.2590025716,-0. 4346771607,1.2412215207\H,-2.2590025716,-0.4346771607,-1.2412215207\\V ersion=EM64L-G09RevC.01\State=1-A'\HF=-612.6833968\RMSD=7.441e-09\RMSF =5.421e-06\Dipole=0.6150731,-2.3255691,0.\Quadrupole=6.1778724,-2.7495 508,-3.4283217,0.535756,0.,0.\PG=CS [SG(O1),X(C10H10O2)]\\@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 35 minutes 12.1 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:42:58 2012.