Entering Link 1 = C:\G09W\l1.exe PID= 4536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 21-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Diels-A lder TS\malei cyclo\endo\ew109_malei_cyclo_endo_am1_opt.chk ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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; ----------------------------------- malei cyclo diels am1 opt freq endo ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.37053 -1.35566 0.13449 C 0.96548 -0.76095 1.43897 C 0.9662 0.7611 1.43885 C 1.37066 1.35532 0.13396 C 2.30663 0.69799 -0.66368 C 2.30659 -0.69872 -0.66331 H -0.0442 1.14649 1.74532 H -0.04564 -1.14539 1.74446 H 1.69194 -1.13076 2.21603 H 1.21196 2.44116 0.03043 H 2.91502 1.25412 -1.39132 H 2.91505 -1.25523 -1.39061 H 1.21162 -2.44148 0.03114 H 1.69382 1.13037 2.21503 C 0.04456 1.05644 -2.37974 C -0.27165 0.70484 -0.9687 C -0.26752 -0.70274 -0.88403 C 0.05125 -1.21909 -2.2429 O 0.24584 -0.12911 -3.11532 H -0.86211 1.38351 -0.34859 H -0.85438 -1.30562 -0.18701 O 0.17079 -2.3293 -2.73569 O 0.15774 2.10025 -3.00212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.1022 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.0364 calculate D2E/DX2 analytically ! ! R5 R(1,21) 2.2486 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.522 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.124 calculate D2E/DX2 analytically ! ! R8 R(2,9) 1.1262 calculate D2E/DX2 analytically ! ! R9 R(2,17) 2.6306 calculate D2E/DX2 analytically ! ! R10 R(2,21) 2.5005 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.4898 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.124 calculate D2E/DX2 analytically ! ! R13 R(3,14) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(3,20) 2.6315 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3944 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.1023 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.0823 calculate D2E/DX2 analytically ! ! R18 R(4,20) 2.2845 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.3967 calculate D2E/DX2 analytically ! ! R20 R(5,11) 1.0995 calculate D2E/DX2 analytically ! ! R21 R(5,16) 2.5963 calculate D2E/DX2 analytically ! ! R22 R(6,12) 1.0995 calculate D2E/DX2 analytically ! ! R23 R(6,17) 2.5836 calculate D2E/DX2 analytically ! ! R24 R(10,16) 2.4928 calculate D2E/DX2 analytically ! ! R25 R(13,17) 2.4594 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R27 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R28 R(15,23) 1.2205 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R30 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R32 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R34 R(18,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6992 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 115.8585 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 120.4811 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 124.887 calculate D2E/DX2 analytically ! ! A5 A(13,1,21) 82.2912 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 113.5156 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 110.244 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 107.3193 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 110.0271 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 109.1545 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 88.7409 calculate D2E/DX2 analytically ! ! A12 A(3,2,21) 102.599 calculate D2E/DX2 analytically ! ! A13 A(8,2,9) 106.2852 calculate D2E/DX2 analytically ! ! A14 A(8,2,17) 79.976 calculate D2E/DX2 analytically ! ! A15 A(8,2,21) 56.4641 calculate D2E/DX2 analytically ! ! A16 A(9,2,17) 156.7685 calculate D2E/DX2 analytically ! ! A17 A(9,2,21) 147.8459 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 113.5197 calculate D2E/DX2 analytically ! ! A19 A(2,3,7) 110.0248 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 109.157 calculate D2E/DX2 analytically ! ! A21 A(2,3,20) 103.6648 calculate D2E/DX2 analytically ! ! A22 A(4,3,7) 110.25 calculate D2E/DX2 analytically ! ! A23 A(4,3,14) 107.3071 calculate D2E/DX2 analytically ! ! A24 A(7,3,14) 106.2868 calculate D2E/DX2 analytically ! ! A25 A(7,3,20) 58.6378 calculate D2E/DX2 analytically ! ! A26 A(14,3,20) 147.0851 calculate D2E/DX2 analytically ! ! A27 A(3,4,5) 119.6862 calculate D2E/DX2 analytically ! ! A28 A(3,4,10) 115.8556 calculate D2E/DX2 analytically ! ! A29 A(3,4,16) 97.1863 calculate D2E/DX2 analytically ! ! A30 A(5,4,10) 120.4845 calculate D2E/DX2 analytically ! ! A31 A(5,4,20) 122.7537 calculate D2E/DX2 analytically ! ! A32 A(10,4,20) 80.0543 calculate D2E/DX2 analytically ! ! A33 A(4,5,6) 118.1145 calculate D2E/DX2 analytically ! ! A34 A(4,5,11) 120.7674 calculate D2E/DX2 analytically ! ! A35 A(6,5,11) 120.3973 calculate D2E/DX2 analytically ! ! A36 A(6,5,16) 90.1513 calculate D2E/DX2 analytically ! ! A37 A(11,5,16) 118.0617 calculate D2E/DX2 analytically ! ! A38 A(1,6,5) 118.1189 calculate D2E/DX2 analytically ! ! A39 A(1,6,12) 120.7649 calculate D2E/DX2 analytically ! ! A40 A(5,6,12) 120.3951 calculate D2E/DX2 analytically ! ! A41 A(5,6,17) 90.0893 calculate D2E/DX2 analytically ! ! A42 A(12,6,17) 119.6086 calculate D2E/DX2 analytically ! ! A43 A(16,15,19) 109.0509 calculate D2E/DX2 analytically ! ! A44 A(16,15,23) 134.8501 calculate D2E/DX2 analytically ! ! A45 A(19,15,23) 116.0988 calculate D2E/DX2 analytically ! ! A46 A(4,16,15) 105.1117 calculate D2E/DX2 analytically ! ! A47 A(4,16,17) 106.1237 calculate D2E/DX2 analytically ! ! A48 A(5,16,10) 50.4851 calculate D2E/DX2 analytically ! ! A49 A(5,16,15) 84.319 calculate D2E/DX2 analytically ! ! A50 A(5,16,17) 89.2787 calculate D2E/DX2 analytically ! ! A51 A(5,16,20) 118.1403 calculate D2E/DX2 analytically ! ! A52 A(10,16,15) 95.1066 calculate D2E/DX2 analytically ! ! A53 A(10,16,17) 132.0256 calculate D2E/DX2 analytically ! ! A54 A(10,16,20) 70.2146 calculate D2E/DX2 analytically ! ! A55 A(15,16,17) 106.9866 calculate D2E/DX2 analytically ! ! A56 A(15,16,20) 120.412 calculate D2E/DX2 analytically ! ! A57 A(17,16,20) 125.9817 calculate D2E/DX2 analytically ! ! A58 A(1,17,16) 110.636 calculate D2E/DX2 analytically ! ! A59 A(1,17,18) 99.9709 calculate D2E/DX2 analytically ! ! A60 A(2,17,6) 57.1522 calculate D2E/DX2 analytically ! ! A61 A(2,17,13) 51.2338 calculate D2E/DX2 analytically ! ! A62 A(2,17,16) 94.3864 calculate D2E/DX2 analytically ! ! A63 A(2,17,18) 134.2868 calculate D2E/DX2 analytically ! ! A64 A(6,17,13) 50.9561 calculate D2E/DX2 analytically ! ! A65 A(6,17,16) 90.3719 calculate D2E/DX2 analytically ! ! A66 A(6,17,18) 82.249 calculate D2E/DX2 analytically ! ! A67 A(6,17,21) 118.785 calculate D2E/DX2 analytically ! ! A68 A(13,17,16) 136.8699 calculate D2E/DX2 analytically ! ! A69 A(13,17,18) 88.0317 calculate D2E/DX2 analytically ! ! A70 A(13,17,21) 72.274 calculate D2E/DX2 analytically ! ! A71 A(16,17,18) 106.9858 calculate D2E/DX2 analytically ! ! A72 A(16,17,21) 125.983 calculate D2E/DX2 analytically ! ! A73 A(18,17,21) 120.4055 calculate D2E/DX2 analytically ! ! A74 A(17,18,19) 109.0501 calculate D2E/DX2 analytically ! ! A75 A(17,18,22) 134.8492 calculate D2E/DX2 analytically ! ! A76 A(19,18,22) 116.1005 calculate D2E/DX2 analytically ! ! A77 A(15,19,18) 107.9177 calculate D2E/DX2 analytically ! ! A78 A(3,20,16) 82.133 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 32.8435 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 156.7992 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -87.855 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -169.4299 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,8) -45.4742 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,9) 69.8716 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -34.3558 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 155.3357 calculate D2E/DX2 analytically ! ! D9 D(13,1,6,5) 168.9584 calculate D2E/DX2 analytically ! ! D10 D(13,1,6,12) -1.3501 calculate D2E/DX2 analytically ! ! D11 D(21,1,6,5) 66.2105 calculate D2E/DX2 analytically ! ! D12 D(21,1,6,12) -104.098 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0506 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 124.1331 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,14) -119.5969 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,20) 62.9141 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -124.0229 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,7) 0.0596 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,14) 116.3297 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,20) -61.1594 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,4) 119.7092 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,7) -116.2083 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,14) 0.0617 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,20) -177.4273 calculate D2E/DX2 analytically ! ! D25 D(17,2,3,4) -45.1694 calculate D2E/DX2 analytically ! ! D26 D(17,2,3,7) 78.9131 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,14) -164.8169 calculate D2E/DX2 analytically ! ! D28 D(17,2,3,20) 17.6941 calculate D2E/DX2 analytically ! ! D29 D(21,2,3,4) -65.4259 calculate D2E/DX2 analytically ! ! D30 D(21,2,3,7) 58.6566 calculate D2E/DX2 analytically ! ! D31 D(21,2,3,14) 174.9267 calculate D2E/DX2 analytically ! ! D32 D(21,2,3,20) -2.5624 calculate D2E/DX2 analytically ! ! D33 D(3,2,17,6) 89.0489 calculate D2E/DX2 analytically ! ! D34 D(3,2,17,13) 152.7432 calculate D2E/DX2 analytically ! ! D35 D(3,2,17,16) 1.4432 calculate D2E/DX2 analytically ! ! D36 D(3,2,17,18) 120.3974 calculate D2E/DX2 analytically ! ! D37 D(8,2,17,6) -160.3572 calculate D2E/DX2 analytically ! ! D38 D(8,2,17,13) -96.6629 calculate D2E/DX2 analytically ! ! D39 D(8,2,17,16) 112.0371 calculate D2E/DX2 analytically ! ! D40 D(8,2,17,18) -129.0086 calculate D2E/DX2 analytically ! ! D41 D(9,2,17,6) -52.2887 calculate D2E/DX2 analytically ! ! D42 D(9,2,17,13) 11.4055 calculate D2E/DX2 analytically ! ! D43 D(9,2,17,16) -139.8944 calculate D2E/DX2 analytically ! ! D44 D(9,2,17,18) -20.9402 calculate D2E/DX2 analytically ! ! D45 D(17,2,21,1) 53.3106 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,5) -32.9195 calculate D2E/DX2 analytically ! ! D47 D(2,3,4,10) 169.3863 calculate D2E/DX2 analytically ! ! D48 D(2,3,4,16) 66.508 calculate D2E/DX2 analytically ! ! D49 D(7,3,4,5) -156.8797 calculate D2E/DX2 analytically ! ! D50 D(7,3,4,10) 45.4262 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,16) -57.4522 calculate D2E/DX2 analytically ! ! D52 D(14,3,4,5) 87.7762 calculate D2E/DX2 analytically ! ! D53 D(14,3,4,10) -69.9179 calculate D2E/DX2 analytically ! ! D54 D(14,3,4,16) -172.7963 calculate D2E/DX2 analytically ! ! D55 D(2,3,20,16) -52.3085 calculate D2E/DX2 analytically ! ! D56 D(7,3,20,16) -157.6467 calculate D2E/DX2 analytically ! ! D57 D(14,3,20,16) 132.0594 calculate D2E/DX2 analytically ! ! D58 D(3,4,5,6) 34.3677 calculate D2E/DX2 analytically ! ! D59 D(3,4,5,11) -155.3217 calculate D2E/DX2 analytically ! ! D60 D(10,4,5,6) -168.9822 calculate D2E/DX2 analytically ! ! D61 D(10,4,5,11) 1.3285 calculate D2E/DX2 analytically ! ! D62 D(20,4,5,6) -70.9114 calculate D2E/DX2 analytically ! ! D63 D(20,4,5,11) 99.3992 calculate D2E/DX2 analytically ! ! D64 D(3,4,16,15) -172.5798 calculate D2E/DX2 analytically ! ! D65 D(3,4,16,17) -59.4343 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,1) 0.0082 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,12) 170.3539 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,17) 45.3443 calculate D2E/DX2 analytically ! ! D69 D(11,5,6,1) -170.3397 calculate D2E/DX2 analytically ! ! D70 D(11,5,6,12) 0.006 calculate D2E/DX2 analytically ! ! D71 D(11,5,6,17) -125.0036 calculate D2E/DX2 analytically ! ! D72 D(16,5,6,1) -47.1821 calculate D2E/DX2 analytically ! ! D73 D(16,5,6,12) 123.1636 calculate D2E/DX2 analytically ! ! D74 D(16,5,6,17) -1.8461 calculate D2E/DX2 analytically ! ! D75 D(6,5,16,10) 154.8147 calculate D2E/DX2 analytically ! ! D76 D(6,5,16,15) -103.7656 calculate D2E/DX2 analytically ! ! D77 D(6,5,16,17) 3.3839 calculate D2E/DX2 analytically ! ! D78 D(6,5,16,20) 134.6536 calculate D2E/DX2 analytically ! ! D79 D(11,5,16,10) -80.099 calculate D2E/DX2 analytically ! ! D80 D(11,5,16,15) 21.3207 calculate D2E/DX2 analytically ! ! D81 D(11,5,16,17) 128.4703 calculate D2E/DX2 analytically ! ! D82 D(11,5,16,20) -100.2601 calculate D2E/DX2 analytically ! ! D83 D(5,6,17,2) -91.582 calculate D2E/DX2 analytically ! ! D84 D(5,6,17,13) -155.7343 calculate D2E/DX2 analytically ! ! D85 D(5,6,17,16) 3.4003 calculate D2E/DX2 analytically ! ! D86 D(5,6,17,18) 110.495 calculate D2E/DX2 analytically ! ! D87 D(5,6,17,21) -128.9733 calculate D2E/DX2 analytically ! ! D88 D(12,6,17,2) 142.7677 calculate D2E/DX2 analytically ! ! D89 D(12,6,17,13) 78.6154 calculate D2E/DX2 analytically ! ! D90 D(12,6,17,16) -122.25 calculate D2E/DX2 analytically ! ! D91 D(12,6,17,18) -15.1553 calculate D2E/DX2 analytically ! ! D92 D(12,6,17,21) 105.3765 calculate D2E/DX2 analytically ! ! D93 D(19,15,16,4) 111.9645 calculate D2E/DX2 analytically ! ! D94 D(19,15,16,5) 86.9282 calculate D2E/DX2 analytically ! ! D95 D(19,15,16,10) 136.3219 calculate D2E/DX2 analytically ! ! D96 D(19,15,16,17) -0.572 calculate D2E/DX2 analytically ! ! D97 D(19,15,16,20) -153.6532 calculate D2E/DX2 analytically ! ! D98 D(23,15,16,4) -68.2045 calculate D2E/DX2 analytically ! ! D99 D(23,15,16,5) -93.2408 calculate D2E/DX2 analytically ! ! D100 D(23,15,16,10) -43.8471 calculate D2E/DX2 analytically ! ! D101 D(23,15,16,17) 179.259 calculate D2E/DX2 analytically ! ! D102 D(23,15,16,20) 26.1778 calculate D2E/DX2 analytically ! ! D103 D(16,15,19,18) 0.9292 calculate D2E/DX2 analytically ! ! D104 D(23,15,19,18) -178.9374 calculate D2E/DX2 analytically ! ! D105 D(4,16,17,1) -3.874 calculate D2E/DX2 analytically ! ! D106 D(4,16,17,2) 27.242 calculate D2E/DX2 analytically ! ! D107 D(4,16,17,6) -29.8347 calculate D2E/DX2 analytically ! ! D108 D(4,16,17,13) -5.9669 calculate D2E/DX2 analytically ! ! D109 D(4,16,17,18) -111.8424 calculate D2E/DX2 analytically ! ! D110 D(4,16,17,21) 97.0204 calculate D2E/DX2 analytically ! ! D111 D(5,16,17,1) 24.132 calculate D2E/DX2 analytically ! ! D112 D(5,16,17,2) 55.248 calculate D2E/DX2 analytically ! ! D113 D(5,16,17,6) -1.8287 calculate D2E/DX2 analytically ! ! D114 D(5,16,17,13) 22.0391 calculate D2E/DX2 analytically ! ! D115 D(5,16,17,18) -83.8363 calculate D2E/DX2 analytically ! ! D116 D(5,16,17,21) 125.0264 calculate D2E/DX2 analytically ! ! D117 D(10,16,17,1) -5.646 calculate D2E/DX2 analytically ! ! D118 D(10,16,17,2) 25.47 calculate D2E/DX2 analytically ! ! D119 D(10,16,17,6) -31.6066 calculate D2E/DX2 analytically ! ! D120 D(10,16,17,13) -7.7388 calculate D2E/DX2 analytically ! ! D121 D(10,16,17,18) -113.6143 calculate D2E/DX2 analytically ! ! D122 D(10,16,17,21) 95.2485 calculate D2E/DX2 analytically ! ! D123 D(15,16,17,1) 107.9689 calculate D2E/DX2 analytically ! ! D124 D(15,16,17,2) 139.0849 calculate D2E/DX2 analytically ! ! D125 D(15,16,17,6) 82.0082 calculate D2E/DX2 analytically ! ! D126 D(15,16,17,13) 105.876 calculate D2E/DX2 analytically ! ! D127 D(15,16,17,18) 0.0005 calculate D2E/DX2 analytically ! ! D128 D(15,16,17,21) -151.1367 calculate D2E/DX2 analytically ! ! D129 D(20,16,17,1) -100.8794 calculate D2E/DX2 analytically ! ! D130 D(20,16,17,2) -69.7634 calculate D2E/DX2 analytically ! ! D131 D(20,16,17,6) -126.8401 calculate D2E/DX2 analytically ! ! D132 D(20,16,17,13) -102.9723 calculate D2E/DX2 analytically ! ! D133 D(20,16,17,18) 151.1523 calculate D2E/DX2 analytically ! ! D134 D(20,16,17,21) 0.015 calculate D2E/DX2 analytically ! ! D135 D(5,16,20,3) -36.095 calculate D2E/DX2 analytically ! ! D136 D(10,16,20,3) -52.5088 calculate D2E/DX2 analytically ! ! D137 D(15,16,20,3) -136.685 calculate D2E/DX2 analytically ! ! D138 D(17,16,20,3) 75.6632 calculate D2E/DX2 analytically ! ! D139 D(1,17,18,19) -114.7605 calculate D2E/DX2 analytically ! ! D140 D(1,17,18,22) 65.4066 calculate D2E/DX2 analytically ! ! D141 D(2,17,18,19) -113.6125 calculate D2E/DX2 analytically ! ! D142 D(2,17,18,22) 66.5546 calculate D2E/DX2 analytically ! ! D143 D(6,17,18,19) -87.4388 calculate D2E/DX2 analytically ! ! D144 D(6,17,18,22) 92.7283 calculate D2E/DX2 analytically ! ! D145 D(13,17,18,19) -138.2837 calculate D2E/DX2 analytically ! ! D146 D(13,17,18,22) 41.8834 calculate D2E/DX2 analytically ! ! D147 D(16,17,18,19) 0.5711 calculate D2E/DX2 analytically ! ! D148 D(16,17,18,22) -179.2619 calculate D2E/DX2 analytically ! ! D149 D(21,17,18,19) 153.6414 calculate D2E/DX2 analytically ! ! D150 D(21,17,18,22) -26.1916 calculate D2E/DX2 analytically ! ! D151 D(17,18,19,15) -0.9288 calculate D2E/DX2 analytically ! ! D152 D(22,18,19,15) 178.9393 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.370530 -1.355658 0.134491 2 6 0 0.965475 -0.760946 1.438967 3 6 0 0.966202 0.761098 1.438847 4 6 0 1.370661 1.355318 0.133956 5 6 0 2.306631 0.697993 -0.663683 6 6 0 2.306594 -0.698722 -0.663314 7 1 0 -0.044199 1.146489 1.745319 8 1 0 -0.045644 -1.145386 1.744457 9 1 0 1.691941 -1.130761 2.216034 10 1 0 1.211960 2.441161 0.030431 11 1 0 2.915020 1.254117 -1.391323 12 1 0 2.915045 -1.255228 -1.390615 13 1 0 1.211619 -2.441483 0.031145 14 1 0 1.693820 1.130374 2.215034 15 6 0 0.044558 1.056439 -2.379742 16 6 0 -0.271647 0.704839 -0.968702 17 6 0 -0.267525 -0.702738 -0.884030 18 6 0 0.051246 -1.219091 -2.242900 19 8 0 0.245844 -0.129107 -3.115318 20 1 0 -0.862108 1.383509 -0.348588 21 1 0 -0.854379 -1.305624 -0.187010 22 8 0 0.170787 -2.329301 -2.735695 23 8 0 0.157745 2.100248 -3.002122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489768 0.000000 3 C 2.519024 1.522044 0.000000 4 C 2.710976 2.519087 1.489774 0.000000 5 C 2.393920 2.889349 2.494266 1.394397 0.000000 6 C 1.394372 2.494405 2.889084 2.393885 1.396715 7 H 3.294991 2.179817 1.123993 2.154514 3.395709 8 H 2.154473 1.124047 2.179888 3.294412 3.838018 9 H 2.118185 1.126211 2.170218 3.258659 3.466260 10 H 3.801554 3.506882 2.206048 1.102252 2.172264 11 H 3.394773 3.983936 3.471429 2.172962 1.099487 12 H 2.172915 3.471551 3.983643 3.394758 2.171099 13 H 1.102247 2.206072 3.506905 3.801521 3.396786 14 H 3.257842 2.170221 1.126170 2.117998 2.974811 15 C 3.727973 4.328222 3.939324 2.857718 2.861872 16 C 2.856472 3.078289 2.707716 2.082343 2.596266 17 C 2.036397 2.630587 3.010092 2.820557 2.938856 18 C 2.722343 3.821237 4.279434 3.744046 3.354981 19 O 3.651110 4.653880 4.695934 3.745198 3.307786 20 H 3.566662 3.336779 2.631546 2.284491 3.257318 21 H 2.248575 2.500469 3.198322 3.483452 3.772755 22 O 3.259652 4.529797 5.254527 4.821930 4.244947 23 O 4.822082 5.344354 4.708410 3.443990 3.471646 6 7 8 9 10 6 C 0.000000 7 H 3.838299 0.000000 8 H 3.395570 2.291875 0.000000 9 H 2.975752 2.902003 1.800500 0.000000 10 H 3.396818 2.488966 4.169266 4.214958 0.000000 11 H 2.171119 4.313593 4.935207 4.494062 2.516123 12 H 1.099490 4.935529 4.313516 3.810432 4.310819 13 H 2.172202 4.170014 2.489180 2.592768 4.882645 14 H 3.464963 1.800445 2.902802 2.261136 2.592845 15 C 3.338191 4.126998 4.676022 5.349661 3.014833 16 C 2.951367 2.759111 3.291754 4.167451 2.492824 17 C 2.583567 3.222265 2.674717 3.692304 3.592940 18 C 2.802226 4.637992 3.989215 4.752029 4.462369 19 O 3.253225 5.033593 4.973449 5.614074 4.175571 20 H 3.804656 2.260443 3.382715 4.407041 2.358822 21 H 3.253759 3.225390 2.100070 3.505559 4.284325 22 O 3.393408 5.675105 4.638993 5.316957 5.611845 23 O 4.233415 4.846507 5.753740 6.326320 3.228617 11 12 13 14 15 11 H 0.000000 12 H 2.509345 0.000000 13 H 4.310737 2.516002 0.000000 14 H 3.809521 4.492570 4.214268 0.000000 15 C 3.042302 3.816002 4.405663 4.882366 0.000000 16 C 3.261160 3.764954 3.619270 3.765676 1.488167 17 C 3.770307 3.269652 2.459399 4.100167 2.330075 18 C 3.878549 2.988151 2.830546 5.300114 2.279650 19 O 3.465540 3.371555 4.022441 5.665295 1.409647 20 H 3.920553 4.723943 4.367505 3.628912 2.248244 21 H 4.712856 3.957242 2.367723 4.265820 3.345968 22 O 4.709462 3.239417 2.958262 6.228860 3.406739 23 O 3.303510 4.632373 5.562255 5.524391 1.220535 16 17 18 19 20 16 C 0.000000 17 C 1.410128 0.000000 18 C 2.330096 1.488208 0.000000 19 O 2.360343 2.360348 1.409626 0.000000 20 H 1.092601 2.234424 3.346066 3.342208 0.000000 21 H 2.234409 1.092569 2.248184 3.342106 2.693994 22 O 3.538929 2.503295 1.220535 2.233966 4.533223 23 O 2.503266 3.538912 3.406724 2.233965 2.931732 21 22 23 21 H 0.000000 22 O 2.931668 0.000000 23 O 4.533124 4.437574 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262326 1.326632 0.304850 2 6 0 2.394472 0.756753 -0.478026 3 6 0 2.412817 -0.765030 -0.499392 4 6 0 1.294349 -1.383874 0.265779 5 6 0 0.803155 -0.748875 1.405888 6 6 0 0.786755 0.647599 1.426018 7 1 0 2.409698 -1.135118 -1.560705 8 1 0 2.380974 1.156352 -1.528559 9 1 0 3.347864 1.131267 -0.009909 10 1 0 1.161354 -2.469522 0.129251 11 1 0 0.295964 -1.322632 2.194831 12 1 0 0.266570 1.186278 2.231071 13 1 0 1.103408 2.412272 0.199593 14 1 0 3.374570 -1.129502 -0.040642 15 6 0 -1.503303 -1.111004 -0.249234 16 6 0 -0.254351 -0.733974 -0.965200 17 6 0 -0.189159 0.674646 -0.965985 18 6 0 -1.397944 1.166210 -0.250467 19 8 0 -2.159956 0.060666 0.178669 20 1 0 0.170312 -1.396670 -1.723008 21 1 0 0.294639 1.294453 -1.724592 22 8 0 -1.846202 2.267227 0.026175 23 8 0 -2.051349 -2.165602 0.028567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2794710 0.8740353 0.6549956 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8018416734 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504614754265E-01 A.U. after 15 cycles Convg = 0.9715D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.02D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.64D-03 Max=3.68D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.24D-04 Max=6.09D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.73D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.65D-04 LinEq1: Iter= 5 NonCon= 45 RMS=6.45D-06 Max=1.15D-04 LinEq1: Iter= 6 NonCon= 8 RMS=1.48D-06 Max=1.80D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.20D-07 Max=4.09D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56051 -1.46479 -1.44065 -1.36488 -1.22520 Alpha occ. eigenvalues -- -1.19550 -1.19244 -0.96888 -0.89402 -0.87565 Alpha occ. eigenvalues -- -0.83241 -0.80923 -0.68349 -0.66150 -0.65300 Alpha occ. eigenvalues -- -0.64441 -0.62743 -0.60120 -0.58440 -0.57322 Alpha occ. eigenvalues -- -0.55254 -0.54644 -0.53768 -0.53156 -0.52742 Alpha occ. eigenvalues -- -0.48593 -0.47273 -0.46038 -0.45292 -0.44765 Alpha occ. eigenvalues -- -0.42817 -0.42231 -0.36374 -0.35399 Alpha virt. eigenvalues -- -0.02862 -0.01514 0.02584 0.05793 0.06996 Alpha virt. eigenvalues -- 0.07161 0.09531 0.10695 0.11152 0.11405 Alpha virt. eigenvalues -- 0.11518 0.12626 0.13156 0.13733 0.14032 Alpha virt. eigenvalues -- 0.14148 0.14628 0.14911 0.15002 0.15485 Alpha virt. eigenvalues -- 0.15597 0.15979 0.17235 0.18211 0.18975 Alpha virt. eigenvalues -- 0.19814 0.23006 0.23354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.064144 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.144525 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.146451 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.054440 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.160652 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157559 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.907448 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.908403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.901649 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862664 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846398 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845634 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859665 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.898994 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.676197 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.221492 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.212263 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678488 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258013 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829699 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829871 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.268997 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.266355 Mulliken atomic charges: 1 1 C -0.064144 2 C -0.144525 3 C -0.146451 4 C -0.054440 5 C -0.160652 6 C -0.157559 7 H 0.092552 8 H 0.091597 9 H 0.098351 10 H 0.137336 11 H 0.153602 12 H 0.154366 13 H 0.140335 14 H 0.101006 15 C 0.323803 16 C -0.221492 17 C -0.212263 18 C 0.321512 19 O -0.258013 20 H 0.170301 21 H 0.170129 22 O -0.268997 23 O -0.266355 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.076191 2 C 0.045424 3 C 0.047107 4 C 0.082896 5 C -0.007050 6 C -0.003194 15 C 0.323803 16 C -0.051191 17 C -0.042133 18 C 0.321512 19 O -0.258013 22 O -0.268997 23 O -0.266355 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.064144 2 C -0.144525 3 C -0.146451 4 C -0.054440 5 C -0.160652 6 C -0.157559 7 H 0.092552 8 H 0.091597 9 H 0.098351 10 H 0.137336 11 H 0.153602 12 H 0.154366 13 H 0.140335 14 H 0.101006 15 C 0.323803 16 C -0.221492 17 C -0.212263 18 C 0.321512 19 O -0.258013 20 H 0.170301 21 H 0.170129 22 O -0.268997 23 O -0.266355 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076191 2 C 0.045424 3 C 0.047107 4 C 0.082896 5 C -0.007050 6 C -0.003194 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.323803 16 C -0.051191 17 C -0.042133 18 C 0.321512 19 O -0.258013 20 H 0.000000 21 H 0.000000 22 O -0.268997 23 O -0.266355 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1287 Y= -0.2206 Z= -1.7446 Tot= 6.3760 N-N= 4.708018416734D+02 E-N=-8.436432152473D+02 KE=-4.718884325836D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.834 1.443 111.577 2.717 0.980 67.472 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020474988 0.000534871 -0.001334644 2 6 0.003881906 -0.000506506 0.008074725 3 6 0.000707994 0.000552301 0.004042091 4 6 -0.018311378 0.001802520 -0.003655167 5 6 0.014874984 -0.019331810 -0.006803622 6 6 0.017191856 0.020389452 -0.007118054 7 1 0.000661214 -0.000474248 -0.000856638 8 1 0.000940323 0.000382697 0.000161308 9 1 -0.000206785 0.000505288 0.000743548 10 1 0.002555565 0.001382933 0.000412978 11 1 0.000988444 0.000390970 0.000159870 12 1 0.001051054 -0.000459937 0.000141891 13 1 0.002990311 -0.002070153 0.000411883 14 1 -0.000079781 -0.000281201 0.000413626 15 6 0.000321544 -0.000434252 -0.001442288 16 6 0.008598468 0.021925291 0.010332956 17 6 0.006799905 -0.024597822 0.006142938 18 6 -0.002987599 0.000989002 -0.004716031 19 8 -0.000642807 0.000044907 0.001182625 20 1 -0.007896740 -0.000500000 -0.002767578 21 1 -0.011085794 0.000327532 -0.003702690 22 8 0.000220271 -0.000765324 0.000002139 23 8 -0.000097965 0.000193489 0.000174136 ------------------------------------------------------------------- Cartesian Forces: Max 0.024597822 RMS 0.007514859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012347053 RMS 0.001943941 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 --- -0.03859 0.00057 0.00134 0.00262 0.00512 Eigenvalues --- 0.00583 0.00658 0.00812 0.00826 0.00959 Eigenvalues --- 0.01023 0.01355 0.01412 0.01442 0.01671 Eigenvalues --- 0.01739 0.01756 0.02095 0.02105 0.02317 Eigenvalues --- 0.02423 0.02475 0.02581 0.02611 0.02673 Eigenvalues --- 0.03411 0.03664 0.03707 0.04786 0.04997 Eigenvalues --- 0.05223 0.05538 0.05783 0.07097 0.08962 Eigenvalues --- 0.09709 0.10347 0.13323 0.15454 0.20275 Eigenvalues --- 0.21115 0.25034 0.26401 0.26969 0.28014 Eigenvalues --- 0.28867 0.31442 0.31524 0.32928 0.33618 Eigenvalues --- 0.34240 0.34774 0.35016 0.35281 0.35950 Eigenvalues --- 0.38256 0.38826 0.41057 0.42829 0.53040 Eigenvalues --- 0.64597 1.17533 1.18266 Eigenvectors required to have negative eigenvalues: R4 R17 R25 R24 R9 1 -0.35673 -0.34480 -0.21444 -0.20478 -0.16730 R18 R5 D1 D7 D58 1 -0.15677 -0.13928 0.13710 -0.13083 0.12358 RFO step: Lambda0=4.897123217D-03 Lambda=-5.49212966D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.01234918 RMS(Int)= 0.00015028 Iteration 2 RMS(Cart)= 0.00010772 RMS(Int)= 0.00009749 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81525 0.00269 0.00000 0.00028 0.00000 2.81525 R2 2.63498 0.01235 0.00000 0.00078 0.00051 2.63549 R3 2.08295 0.00216 0.00000 0.00009 -0.00026 2.08269 R4 3.84823 -0.00345 0.00000 0.11719 0.11723 3.96547 R5 4.24919 0.00053 0.00000 0.11467 0.11485 4.36405 R6 2.87625 0.00197 0.00000 0.00136 0.00125 2.87750 R7 2.12414 -0.00093 0.00000 -0.00243 -0.00243 2.12171 R8 2.12823 0.00021 0.00000 0.00058 0.00058 2.12881 R9 4.97109 0.00126 0.00000 0.08026 0.08039 5.05148 R10 4.72520 0.00346 0.00000 0.09644 0.09650 4.82170 R11 2.81526 0.00311 0.00000 0.00116 0.00109 2.81636 R12 2.12404 -0.00099 0.00000 -0.00217 -0.00217 2.12187 R13 2.12815 0.00014 0.00000 0.00045 0.00045 2.12860 R14 4.97290 0.00129 0.00000 0.03824 0.03818 5.01108 R15 2.63503 0.01144 0.00000 0.00071 0.00047 2.63550 R16 2.08295 0.00144 0.00000 0.00012 -0.00005 2.08290 R17 3.93506 -0.00386 0.00000 0.07284 0.07293 4.00798 R18 4.31706 -0.00069 0.00000 0.07593 0.07595 4.39302 R19 2.63941 -0.01128 0.00000 -0.00265 -0.00276 2.63665 R20 2.07773 0.00064 0.00000 0.00140 0.00140 2.07913 R21 4.90623 0.00537 0.00000 0.08254 0.08251 4.98874 R22 2.07773 0.00072 0.00000 0.00148 0.00148 2.07922 R23 4.88223 0.00639 0.00000 0.10444 0.10447 4.98670 R24 4.71075 -0.00170 0.00000 0.05755 0.05769 4.76844 R25 4.64759 -0.00107 0.00000 0.08971 0.08996 4.73755 R26 2.81223 0.00026 0.00000 0.00052 0.00052 2.81275 R27 2.66385 0.00159 0.00000 -0.00071 -0.00079 2.66306 R28 2.30648 0.00007 0.00000 0.00009 0.00009 2.30656 R29 2.66475 0.01223 0.00000 0.00078 0.00107 2.66583 R30 2.06472 0.00211 0.00000 0.00032 0.00025 2.06497 R31 2.81231 0.00205 0.00000 -0.00067 -0.00062 2.81168 R32 2.06466 0.00237 0.00000 -0.00020 -0.00032 2.06433 R33 2.66381 0.00119 0.00000 -0.00033 -0.00038 2.66343 R34 2.30648 0.00072 0.00000 0.00026 0.00026 2.30674 A1 2.08914 -0.00106 0.00000 0.00360 0.00361 2.09276 A2 2.02211 0.00090 0.00000 0.00567 0.00570 2.02781 A3 2.10279 -0.00077 0.00000 -0.00372 -0.00387 2.09892 A4 2.17969 0.00142 0.00000 -0.01243 -0.01220 2.16749 A5 1.43625 0.00056 0.00000 -0.00032 -0.00038 1.43587 A6 1.98122 -0.00030 0.00000 0.00006 0.00008 1.98130 A7 1.92412 -0.00070 0.00000 0.00101 0.00100 1.92512 A8 1.87308 0.00125 0.00000 -0.00038 -0.00033 1.87274 A9 1.92034 0.00078 0.00000 0.00134 0.00128 1.92161 A10 1.90511 -0.00086 0.00000 -0.00434 -0.00448 1.90062 A11 1.54882 0.00079 0.00000 -0.00461 -0.00458 1.54424 A12 1.79069 0.00086 0.00000 -0.00794 -0.00785 1.78285 A13 1.85503 -0.00017 0.00000 0.00234 0.00248 1.85751 A14 1.39585 0.00036 0.00000 -0.01340 -0.01328 1.38256 A15 0.98548 -0.00007 0.00000 -0.00634 -0.00630 0.97919 A16 2.73613 -0.00020 0.00000 0.01629 0.01623 2.75236 A17 2.58040 -0.00001 0.00000 0.01089 0.01087 2.59126 A18 1.98129 -0.00008 0.00000 0.00218 0.00203 1.98332 A19 1.92029 0.00055 0.00000 0.00050 0.00052 1.92082 A20 1.90515 -0.00105 0.00000 -0.00321 -0.00321 1.90194 A21 1.80929 0.00144 0.00000 0.00380 0.00380 1.81309 A22 1.92423 -0.00028 0.00000 -0.00026 -0.00020 1.92402 A23 1.87286 0.00077 0.00000 -0.00155 -0.00146 1.87140 A24 1.85506 0.00008 0.00000 0.00226 0.00225 1.85731 A25 1.02342 -0.00018 0.00000 -0.01704 -0.01707 1.00635 A26 2.56712 -0.00039 0.00000 -0.00177 -0.00198 2.56514 A27 2.08892 -0.00103 0.00000 0.00299 0.00300 2.09192 A28 2.02206 0.00029 0.00000 0.00235 0.00238 2.02444 A29 1.69622 0.00060 0.00000 -0.01269 -0.01265 1.68357 A30 2.10285 -0.00005 0.00000 -0.00255 -0.00261 2.10024 A31 2.14246 0.00159 0.00000 0.00086 0.00092 2.14338 A32 1.39721 0.00041 0.00000 0.00313 0.00311 1.40032 A33 2.06149 0.00090 0.00000 0.00172 0.00168 2.06317 A34 2.10779 0.00020 0.00000 -0.00090 -0.00090 2.10689 A35 2.10133 -0.00114 0.00000 -0.00094 -0.00092 2.10041 A36 1.57344 0.00240 0.00000 0.00200 0.00199 1.57542 A37 2.06056 0.00059 0.00000 -0.00329 -0.00329 2.05728 A38 2.06156 0.00056 0.00000 0.00242 0.00238 2.06394 A39 2.10774 0.00065 0.00000 -0.00037 -0.00022 2.10752 A40 2.10129 -0.00124 0.00000 -0.00186 -0.00197 2.09932 A41 1.57235 0.00240 0.00000 -0.00102 -0.00098 1.57138 A42 2.08756 0.00058 0.00000 -0.00740 -0.00734 2.08022 A43 1.90330 -0.00025 0.00000 0.00010 0.00013 1.90343 A44 2.35358 -0.00018 0.00000 -0.00105 -0.00107 2.35251 A45 2.02631 0.00043 0.00000 0.00094 0.00091 2.02722 A46 1.83454 0.00095 0.00000 -0.02017 -0.02012 1.81443 A47 1.85221 -0.00041 0.00000 0.00516 0.00518 1.85739 A48 0.88113 0.00221 0.00000 -0.01447 -0.01436 0.86677 A49 1.47164 -0.00042 0.00000 -0.01083 -0.01089 1.46076 A50 1.55821 -0.00197 0.00000 0.00658 0.00658 1.56479 A51 2.06194 0.00305 0.00000 -0.00435 -0.00432 2.05762 A52 1.65992 0.00075 0.00000 -0.01691 -0.01701 1.64292 A53 2.30428 0.00009 0.00000 -0.00011 -0.00011 2.30417 A54 1.22548 0.00095 0.00000 0.01064 0.01058 1.23606 A55 1.86727 -0.00121 0.00000 -0.00115 -0.00115 1.86612 A56 2.10159 0.00070 0.00000 0.00206 0.00201 2.10359 A57 2.19880 -0.00019 0.00000 0.00282 0.00283 2.20162 A58 1.93096 -0.00138 0.00000 -0.01952 -0.01937 1.91159 A59 1.74482 0.00178 0.00000 -0.00266 -0.00271 1.74211 A60 0.99749 0.00182 0.00000 -0.01899 -0.01873 0.97877 A61 0.89420 0.00116 0.00000 -0.01509 -0.01496 0.87924 A62 1.64735 -0.00148 0.00000 -0.01225 -0.01233 1.63502 A63 2.34375 0.00218 0.00000 -0.01330 -0.01329 2.33046 A64 0.88935 0.00219 0.00000 -0.02041 -0.02014 0.86921 A65 1.57729 -0.00282 0.00000 -0.00687 -0.00696 1.57032 A66 1.43552 0.00050 0.00000 -0.00020 -0.00034 1.43518 A67 2.07319 0.00347 0.00000 -0.00713 -0.00698 2.06621 A68 2.38883 -0.00082 0.00000 -0.02833 -0.02813 2.36070 A69 1.53644 0.00112 0.00000 0.00407 0.00394 1.54039 A70 1.26142 0.00143 0.00000 0.01008 0.01000 1.27142 A71 1.86725 -0.00075 0.00000 0.00112 0.00096 1.86821 A72 2.19882 -0.00042 0.00000 0.00251 0.00246 2.20128 A73 2.10147 0.00034 0.00000 0.00420 0.00428 2.10576 A74 1.90328 -0.00122 0.00000 -0.00089 -0.00077 1.90251 A75 2.35356 0.00029 0.00000 -0.00019 -0.00024 2.35332 A76 2.02634 0.00093 0.00000 0.00108 0.00102 2.02736 A77 1.88352 0.00344 0.00000 0.00095 0.00094 1.88446 A78 1.43349 -0.00086 0.00000 -0.00031 -0.00030 1.43320 D1 0.57323 0.00108 0.00000 -0.00883 -0.00879 0.56444 D2 2.73666 0.00134 0.00000 -0.00625 -0.00627 2.73039 D3 -1.53336 0.00147 0.00000 -0.00315 -0.00299 -1.53635 D4 -2.95711 -0.00156 0.00000 0.00523 0.00529 -2.95182 D5 -0.79367 -0.00130 0.00000 0.00782 0.00781 -0.78587 D6 1.21949 -0.00116 0.00000 0.01091 0.01109 1.23058 D7 -0.59962 -0.00110 0.00000 0.01310 0.01310 -0.58652 D8 2.71112 -0.00073 0.00000 0.01199 0.01205 2.72317 D9 2.94888 0.00129 0.00000 -0.00382 -0.00379 2.94509 D10 -0.02356 0.00167 0.00000 -0.00493 -0.00484 -0.02840 D11 1.15559 0.00006 0.00000 0.00925 0.00914 1.16473 D12 -1.81685 0.00043 0.00000 0.00815 0.00809 -1.80876 D13 0.00088 -0.00063 0.00000 -0.00450 -0.00455 -0.00367 D14 2.16653 -0.00063 0.00000 -0.00286 -0.00292 2.16361 D15 -2.08736 -0.00083 0.00000 -0.00170 -0.00177 -2.08912 D16 1.09806 -0.00089 0.00000 0.01421 0.01419 1.11225 D17 -2.16461 -0.00010 0.00000 -0.00691 -0.00692 -2.17152 D18 0.00104 -0.00010 0.00000 -0.00527 -0.00528 -0.00424 D19 2.03034 -0.00029 0.00000 -0.00411 -0.00413 2.02621 D20 -1.06743 -0.00035 0.00000 0.01180 0.01183 -1.05561 D21 2.08932 0.00016 0.00000 -0.00798 -0.00804 2.08128 D22 -2.02822 0.00016 0.00000 -0.00634 -0.00641 -2.03463 D23 0.00108 -0.00003 0.00000 -0.00518 -0.00525 -0.00417 D24 -3.09669 -0.00009 0.00000 0.01073 0.01070 -3.08599 D25 -0.78835 0.00051 0.00000 -0.02308 -0.02297 -0.81133 D26 1.37729 0.00052 0.00000 -0.02144 -0.02134 1.35595 D27 -2.87660 0.00032 0.00000 -0.02028 -0.02018 -2.89678 D28 0.30882 0.00026 0.00000 -0.00437 -0.00423 0.30459 D29 -1.14190 0.00011 0.00000 -0.01591 -0.01589 -1.15778 D30 1.02375 0.00011 0.00000 -0.01427 -0.01425 1.00950 D31 3.05305 -0.00009 0.00000 -0.01311 -0.01310 3.03995 D32 -0.04472 -0.00015 0.00000 0.00280 0.00286 -0.04187 D33 1.55420 -0.00207 0.00000 0.00170 0.00168 1.55588 D34 2.66587 -0.00060 0.00000 -0.00946 -0.00933 2.65654 D35 0.02519 0.00015 0.00000 0.00392 0.00373 0.02892 D36 2.10133 -0.00134 0.00000 -0.01687 -0.01676 2.08457 D37 -2.79876 -0.00147 0.00000 0.00518 0.00519 -2.79357 D38 -1.68709 0.00000 0.00000 -0.00598 -0.00582 -1.69291 D39 1.95542 0.00075 0.00000 0.00740 0.00724 1.96265 D40 -2.25162 -0.00074 0.00000 -0.01339 -0.01325 -2.26487 D41 -0.91261 -0.00115 0.00000 -0.01144 -0.01153 -0.92414 D42 0.19906 0.00032 0.00000 -0.02260 -0.02255 0.17652 D43 -2.44162 0.00108 0.00000 -0.00921 -0.00949 -2.45110 D44 -0.36548 -0.00042 0.00000 -0.03001 -0.02997 -0.39545 D45 0.93044 -0.00134 0.00000 0.00887 0.00880 0.93925 D46 -0.57455 -0.00013 0.00000 0.01456 0.01458 -0.55998 D47 2.95635 0.00199 0.00000 0.00769 0.00768 2.96403 D48 1.16078 0.00098 0.00000 0.01909 0.01900 1.17978 D49 -2.73807 -0.00058 0.00000 0.01249 0.01255 -2.72552 D50 0.79284 0.00154 0.00000 0.00562 0.00565 0.79849 D51 -1.00273 0.00053 0.00000 0.01702 0.01696 -0.98577 D52 1.53198 -0.00096 0.00000 0.01081 0.01079 1.54277 D53 -1.22030 0.00116 0.00000 0.00394 0.00389 -1.21640 D54 -3.01586 0.00015 0.00000 0.01534 0.01521 -3.00066 D55 -0.91296 -0.00044 0.00000 0.00059 0.00055 -0.91241 D56 -2.75145 -0.00025 0.00000 0.00359 0.00357 -2.74788 D57 2.30487 -0.00056 0.00000 0.02818 0.02815 2.33302 D58 0.59983 0.00082 0.00000 -0.01079 -0.01076 0.58907 D59 -2.71087 0.00043 0.00000 -0.01167 -0.01169 -2.72257 D60 -2.94930 -0.00134 0.00000 -0.00242 -0.00237 -2.95166 D61 0.02319 -0.00173 0.00000 -0.00330 -0.00330 0.01989 D62 -1.23764 0.00027 0.00000 0.00061 0.00061 -1.23702 D63 1.73484 -0.00011 0.00000 -0.00027 -0.00032 1.73452 D64 -3.01209 0.00076 0.00000 -0.00367 -0.00373 -3.01582 D65 -1.03732 -0.00036 0.00000 -0.01147 -0.01150 -1.04883 D66 0.00014 -0.00011 0.00000 -0.00361 -0.00364 -0.00350 D67 2.97324 -0.00029 0.00000 -0.00236 -0.00242 2.97081 D68 0.79141 -0.00221 0.00000 0.00825 0.00810 0.79950 D69 -2.97299 0.00014 0.00000 -0.00274 -0.00271 -2.97570 D70 0.00010 -0.00004 0.00000 -0.00149 -0.00149 -0.00139 D71 -2.18173 -0.00196 0.00000 0.00912 0.00903 -2.17270 D72 -0.82348 0.00211 0.00000 -0.00572 -0.00569 -0.82917 D73 2.14961 0.00193 0.00000 -0.00446 -0.00447 2.14514 D74 -0.03222 0.00001 0.00000 0.00615 0.00605 -0.02617 D75 2.70203 0.00000 0.00000 0.00054 0.00058 2.70261 D76 -1.81105 0.00077 0.00000 -0.00864 -0.00865 -1.81970 D77 0.05906 -0.00022 0.00000 -0.01004 -0.01009 0.04897 D78 2.35015 -0.00045 0.00000 -0.00396 -0.00400 2.34615 D79 -1.39799 0.00043 0.00000 -0.00052 -0.00046 -1.39845 D80 0.37212 0.00120 0.00000 -0.00970 -0.00969 0.36242 D81 2.24223 0.00021 0.00000 -0.01109 -0.01113 2.23110 D82 -1.74987 -0.00002 0.00000 -0.00502 -0.00504 -1.75491 D83 -1.59841 -0.00021 0.00000 -0.00116 -0.00114 -1.59955 D84 -2.71808 0.00003 0.00000 0.00108 0.00099 -2.71708 D85 0.05935 -0.00024 0.00000 -0.01036 -0.01036 0.04899 D86 1.92850 -0.00061 0.00000 -0.00825 -0.00840 1.92011 D87 -2.25101 0.00064 0.00000 -0.00471 -0.00480 -2.25581 D88 2.49177 -0.00061 0.00000 0.00486 0.00489 2.49666 D89 1.37210 -0.00037 0.00000 0.00710 0.00703 1.37913 D90 -2.13366 -0.00063 0.00000 -0.00433 -0.00433 -2.13799 D91 -0.26451 -0.00101 0.00000 -0.00223 -0.00236 -0.26687 D92 1.83917 0.00024 0.00000 0.00132 0.00123 1.84040 D93 1.95415 0.00014 0.00000 0.00143 0.00154 1.95569 D94 1.51718 -0.00138 0.00000 0.00871 0.00867 1.52585 D95 2.37927 0.00064 0.00000 -0.00481 -0.00465 2.37461 D96 -0.00998 0.00068 0.00000 0.00502 0.00498 -0.00500 D97 -2.68175 0.00211 0.00000 -0.00267 -0.00270 -2.68446 D98 -1.19039 -0.00036 0.00000 -0.00317 -0.00307 -1.19347 D99 -1.62736 -0.00188 0.00000 0.00412 0.00406 -1.62330 D100 -0.76528 0.00015 0.00000 -0.00941 -0.00926 -0.77454 D101 3.12866 0.00018 0.00000 0.00043 0.00037 3.12903 D102 0.45689 0.00161 0.00000 -0.00726 -0.00731 0.44957 D103 0.01622 -0.00065 0.00000 -0.00736 -0.00730 0.00891 D104 -3.12305 -0.00026 0.00000 -0.00373 -0.00365 -3.12670 D105 -0.06761 0.00033 0.00000 0.00911 0.00909 -0.05853 D106 0.47546 0.00057 0.00000 -0.00123 -0.00115 0.47431 D107 -0.52071 -0.00107 0.00000 0.01792 0.01768 -0.50303 D108 -0.10414 -0.00037 0.00000 0.01049 0.01042 -0.09372 D109 -1.95202 -0.00075 0.00000 0.02028 0.02023 -1.93179 D110 1.69333 0.00081 0.00000 0.00339 0.00327 1.69660 D111 0.42118 0.00170 0.00000 -0.00267 -0.00256 0.41862 D112 0.96426 0.00194 0.00000 -0.01301 -0.01280 0.95146 D113 -0.03192 0.00030 0.00000 0.00614 0.00603 -0.02588 D114 0.38466 0.00100 0.00000 -0.00129 -0.00123 0.38342 D115 -1.46322 0.00062 0.00000 0.00850 0.00858 -1.45464 D116 2.18212 0.00218 0.00000 -0.00839 -0.00838 2.17374 D117 -0.09854 0.00084 0.00000 0.01533 0.01535 -0.08319 D118 0.44454 0.00108 0.00000 0.00499 0.00511 0.44965 D119 -0.55164 -0.00057 0.00000 0.02414 0.02395 -0.52769 D120 -0.13507 0.00014 0.00000 0.01671 0.01668 -0.11839 D121 -1.98294 -0.00025 0.00000 0.02650 0.02649 -1.95645 D122 1.66240 0.00132 0.00000 0.00961 0.00954 1.67194 D123 1.88441 0.00070 0.00000 -0.01193 -0.01188 1.87253 D124 2.42749 0.00094 0.00000 -0.02227 -0.02212 2.40537 D125 1.43131 -0.00070 0.00000 -0.00312 -0.00328 1.42803 D126 1.84789 0.00000 0.00000 -0.01054 -0.01055 1.83734 D127 0.00001 -0.00038 0.00000 -0.00075 -0.00074 -0.00073 D128 -2.63783 0.00119 0.00000 -0.01765 -0.01770 -2.65553 D129 -1.76068 -0.00054 0.00000 -0.00404 -0.00402 -1.76470 D130 -1.21760 -0.00030 0.00000 -0.01438 -0.01426 -1.23186 D131 -2.21378 -0.00195 0.00000 0.00477 0.00457 -2.20920 D132 -1.79721 -0.00124 0.00000 -0.00266 -0.00269 -1.79990 D133 2.63810 -0.00163 0.00000 0.00713 0.00712 2.64522 D134 0.00026 -0.00006 0.00000 -0.00976 -0.00984 -0.00958 D135 -0.62998 -0.00019 0.00000 0.00845 0.00844 -0.62154 D136 -0.91645 -0.00098 0.00000 0.00949 0.00943 -0.90702 D137 -2.38560 -0.00221 0.00000 0.02456 0.02459 -2.36101 D138 1.32057 -0.00028 0.00000 0.01648 0.01651 1.33708 D139 -2.00295 0.00097 0.00000 0.01844 0.01834 -1.98460 D140 1.14156 0.00037 0.00000 0.01648 0.01640 1.15796 D141 -1.98291 0.00154 0.00000 0.02472 0.02455 -1.95836 D142 1.16160 0.00094 0.00000 0.02276 0.02260 1.18420 D143 -1.52610 0.00268 0.00000 0.00372 0.00387 -1.52222 D144 1.61841 0.00207 0.00000 0.00176 0.00193 1.62034 D145 -2.41351 0.00060 0.00000 0.02497 0.02487 -2.38864 D146 0.73100 -0.00001 0.00000 0.02301 0.02292 0.75393 D147 0.00997 -0.00004 0.00000 -0.00376 -0.00373 0.00624 D148 -3.12871 -0.00065 0.00000 -0.00572 -0.00568 -3.13439 D149 2.68155 -0.00174 0.00000 0.01149 0.01155 2.69309 D150 -0.45713 -0.00235 0.00000 0.00953 0.00960 -0.44753 D151 -0.01621 0.00043 0.00000 0.00690 0.00685 -0.00937 D152 3.12308 0.00091 0.00000 0.00844 0.00838 3.13146 Item Value Threshold Converged? Maximum Force 0.012347 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.065690 0.001800 NO RMS Displacement 0.012355 0.001200 NO Predicted change in Energy=-3.320117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393622 -1.359626 0.149909 2 6 0 0.974839 -0.759522 1.447560 3 6 0 0.967817 0.763144 1.438771 4 6 0 1.385673 1.355085 0.136406 5 6 0 2.322450 0.694356 -0.657898 6 6 0 2.324899 -0.700885 -0.652468 7 1 0 -0.046659 1.145208 1.731426 8 1 0 -0.034452 -1.148300 1.748849 9 1 0 1.700777 -1.116515 2.231531 10 1 0 1.230060 2.440788 0.027178 11 1 0 2.930193 1.248421 -1.388764 12 1 0 2.933994 -1.257478 -1.380352 13 1 0 1.238687 -2.445620 0.043805 14 1 0 1.686720 1.137204 2.221110 15 6 0 0.036810 1.059558 -2.379564 16 6 0 -0.298423 0.700741 -0.974455 17 6 0 -0.302286 -0.707993 -0.900186 18 6 0 0.029215 -1.217133 -2.258371 19 8 0 0.234377 -0.122065 -3.121630 20 1 0 -0.886715 1.380510 -0.353252 21 1 0 -0.887765 -1.314673 -0.205571 22 8 0 0.153316 -2.325009 -2.755620 23 8 0 0.163029 2.107345 -2.992775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489766 0.000000 3 C 2.519648 1.522708 0.000000 4 C 2.714756 2.521799 1.490353 0.000000 5 C 2.394601 2.891845 2.497155 1.394645 0.000000 6 C 1.394642 2.497242 2.891079 2.394052 1.395254 7 H 3.293903 2.179916 1.122845 2.153998 3.394821 8 H 2.154220 1.122760 2.180438 3.299039 3.839635 9 H 2.118159 1.126517 2.167676 3.255403 3.466198 10 H 3.805912 3.510642 2.208134 1.102224 2.170869 11 H 3.395656 3.987478 3.475827 2.173262 1.100230 12 H 2.173679 3.476109 3.987006 3.394605 2.169235 13 H 1.102110 2.209767 3.509340 3.804674 3.395052 14 H 3.257290 2.168576 1.126408 2.117567 2.981435 15 C 3.753881 4.340026 3.941359 2.869995 2.884728 16 C 2.893496 3.101567 2.725971 2.120933 2.639929 17 C 2.098435 2.673129 3.041073 2.860074 2.985720 18 C 2.771592 3.851952 4.297828 3.767127 3.387363 19 O 3.684884 4.672486 4.703061 3.757959 3.331150 20 H 3.600202 3.359768 2.651749 2.324684 3.295809 21 H 2.309353 2.551534 3.234867 3.523219 3.813958 22 O 3.303395 4.559865 5.271908 4.840001 4.268740 23 O 4.838462 5.347386 4.700336 3.442750 3.480128 6 7 8 9 10 6 C 0.000000 7 H 3.836052 0.000000 8 H 3.396033 2.293606 0.000000 9 H 2.979887 2.901556 1.801392 0.000000 10 H 3.395689 2.492589 4.176685 4.211313 0.000000 11 H 2.169864 4.313686 4.937409 4.495657 2.513381 12 H 1.100276 4.933594 4.314567 3.819214 4.308329 13 H 2.169966 4.170638 2.492207 2.601190 4.886444 14 H 3.470345 1.801237 2.899826 2.253787 2.592529 15 C 3.364130 4.112728 4.682254 5.363420 3.020604 16 C 2.991663 2.753675 3.302274 4.192561 2.523350 17 C 2.638848 3.228789 2.698702 3.739894 3.622556 18 C 2.848789 4.637336 4.008316 4.792020 4.477293 19 O 3.286651 5.023655 4.984675 5.638758 4.180262 20 H 3.838776 2.259854 3.397066 4.428471 2.397844 21 H 3.301160 3.241979 2.139060 3.560798 4.317736 22 O 3.431734 5.675912 4.659414 5.359736 5.622825 23 O 4.246985 4.825738 5.755104 6.328611 3.220226 11 12 13 14 15 11 H 0.000000 12 H 2.505916 0.000000 13 H 4.308061 2.512761 0.000000 14 H 3.819658 4.501191 4.216399 0.000000 15 C 3.064151 3.841973 4.427584 4.888192 0.000000 16 C 3.300844 3.801038 3.646800 3.787205 1.488443 17 C 3.809881 3.317530 2.507003 4.135624 2.329760 18 C 3.905233 3.034845 2.876111 5.325032 2.279927 19 O 3.485467 3.407219 4.053088 5.678021 1.409230 20 H 3.957085 4.755180 4.394799 3.648164 2.249855 21 H 4.748284 3.998652 2.421369 4.304468 3.349336 22 O 4.727446 3.280724 3.004889 6.253486 3.407387 23 O 3.311767 4.647601 5.577397 5.517916 1.220581 16 17 18 19 20 16 C 0.000000 17 C 1.410695 0.000000 18 C 2.331100 1.487878 0.000000 19 O 2.360349 2.359265 1.409426 0.000000 20 H 1.092734 2.236636 3.349053 3.343426 0.000000 21 H 2.236157 1.092399 2.250411 3.344385 2.699226 22 O 3.540025 2.502988 1.220675 2.234613 4.536950 23 O 2.503016 3.538584 3.407259 2.234271 2.932121 21 22 23 21 H 0.000000 22 O 2.933833 0.000000 23 O 4.536836 4.438705 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284686 1.333991 0.316296 2 6 0 2.400825 0.763712 -0.488948 3 6 0 2.412377 -0.758655 -0.519034 4 6 0 1.308741 -1.380200 0.266346 5 6 0 0.829236 -0.745886 1.412102 6 6 0 0.814935 0.649078 1.436677 7 1 0 2.386505 -1.122997 -1.580809 8 1 0 2.373587 1.170120 -1.535218 9 1 0 3.363881 1.126909 -0.031070 10 1 0 1.172928 -2.465859 0.132946 11 1 0 0.327176 -1.320945 2.204409 12 1 0 0.300033 1.184439 2.248385 13 1 0 1.120583 2.419533 0.219788 14 1 0 3.382323 -1.126274 -0.079879 15 6 0 -1.503086 -1.116601 -0.244552 16 6 0 -0.273004 -0.727148 -0.986635 17 6 0 -0.223892 0.682690 -0.988860 18 6 0 -1.423018 1.161914 -0.249789 19 8 0 -2.166313 0.048253 0.190386 20 1 0 0.148476 -1.387932 -1.748072 21 1 0 0.249697 1.309395 -1.747997 22 8 0 -1.874551 2.258572 0.039183 23 8 0 -2.033135 -2.177295 0.044919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703368 0.8632775 0.6507929 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5481282617 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.508116060819E-01 A.U. after 14 cycles Convg = 0.5408D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009338473 0.000885357 -0.001600428 2 6 0.003024754 0.000079015 0.004077678 3 6 0.000795435 0.000348235 0.001723560 4 6 -0.008375378 0.000323938 -0.002590141 5 6 0.006780933 -0.007430945 -0.002678949 6 6 0.008017369 0.007972080 -0.002633275 7 1 0.000178326 -0.000238279 -0.000560444 8 1 0.000354917 0.000172163 0.000110416 9 1 -0.000327837 0.000018924 0.000424321 10 1 0.001532736 0.000691047 0.000174824 11 1 0.000436850 0.000252507 0.000175320 12 1 0.000412670 -0.000368383 0.000199271 13 1 0.001689585 -0.001086884 0.000344184 14 1 -0.000227064 -0.000027044 0.000285833 15 6 0.000278772 -0.000107303 -0.000645241 16 6 0.004199601 0.008880770 0.006119526 17 6 0.002682095 -0.010646495 0.002664414 18 6 -0.001212975 0.000654976 -0.002249846 19 8 -0.000216760 0.000027633 0.000487246 20 1 -0.004408333 -0.000370618 -0.001682048 21 1 -0.006154356 0.000187691 -0.002242908 22 8 -0.000083843 -0.000257937 -0.000011428 23 8 -0.000039021 0.000039551 0.000108116 ------------------------------------------------------------------- Cartesian Forces: Max 0.010646495 RMS 0.003369893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005120422 RMS 0.000832242 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 --- -0.03816 0.00056 0.00139 0.00266 0.00510 Eigenvalues --- 0.00585 0.00655 0.00812 0.00824 0.00954 Eigenvalues --- 0.01023 0.01354 0.01409 0.01439 0.01671 Eigenvalues --- 0.01737 0.01747 0.02077 0.02102 0.02302 Eigenvalues --- 0.02385 0.02466 0.02579 0.02605 0.02673 Eigenvalues --- 0.03411 0.03663 0.03708 0.04784 0.04996 Eigenvalues --- 0.05220 0.05537 0.05781 0.07095 0.08961 Eigenvalues --- 0.09708 0.10344 0.13322 0.15455 0.20278 Eigenvalues --- 0.21113 0.25026 0.26398 0.26967 0.28012 Eigenvalues --- 0.28865 0.31442 0.31525 0.32922 0.33623 Eigenvalues --- 0.34239 0.34774 0.35014 0.35280 0.35949 Eigenvalues --- 0.38255 0.38825 0.41054 0.42814 0.53037 Eigenvalues --- 0.64587 1.17533 1.18266 Eigenvectors required to have negative eigenvalues: R4 R17 R25 R24 R9 1 -0.35466 -0.34774 -0.21403 -0.20705 -0.16783 R18 R5 D1 D7 D58 1 -0.15786 -0.13992 0.13548 -0.12910 0.12352 RFO step: Lambda0=1.144049147D-03 Lambda=-1.92566782D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.01424666 RMS(Int)= 0.00019550 Iteration 2 RMS(Cart)= 0.00016696 RMS(Int)= 0.00011932 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81525 0.00125 0.00000 -0.00016 -0.00049 2.81476 R2 2.63549 0.00512 0.00000 -0.00311 -0.00327 2.63222 R3 2.08269 0.00103 0.00000 -0.00022 -0.00048 2.08221 R4 3.96547 -0.00148 0.00000 0.10492 0.10491 4.07038 R5 4.36405 0.00062 0.00000 0.11990 0.12008 4.48413 R6 2.87750 0.00081 0.00000 0.00062 0.00043 2.87793 R7 2.12171 -0.00035 0.00000 -0.00098 -0.00098 2.12073 R8 2.12881 0.00008 0.00000 -0.00014 -0.00014 2.12867 R9 5.05148 0.00066 0.00000 0.07661 0.07673 5.12821 R10 4.82170 0.00194 0.00000 0.11943 0.11945 4.94115 R11 2.81636 0.00134 0.00000 0.00069 0.00056 2.81692 R12 2.12187 -0.00039 0.00000 -0.00086 -0.00086 2.12101 R13 2.12860 0.00004 0.00000 -0.00034 -0.00034 2.12827 R14 5.01108 0.00053 0.00000 0.03239 0.03235 5.04343 R15 2.63550 0.00469 0.00000 -0.00193 -0.00205 2.63345 R16 2.08290 0.00062 0.00000 0.00011 -0.00009 2.08281 R17 4.00798 -0.00179 0.00000 0.05036 0.05050 4.05849 R18 4.39302 -0.00013 0.00000 0.08296 0.08291 4.47592 R19 2.63665 -0.00429 0.00000 0.00222 0.00218 2.63883 R20 2.07913 0.00025 0.00000 0.00074 0.00074 2.07988 R21 4.98874 0.00245 0.00000 0.07609 0.07600 5.06475 R22 2.07922 0.00028 0.00000 0.00075 0.00075 2.07996 R23 4.98670 0.00299 0.00000 0.09897 0.09898 5.08568 R24 4.76844 -0.00069 0.00000 0.04551 0.04574 4.81418 R25 4.73755 -0.00031 0.00000 0.08583 0.08602 4.82357 R26 2.81275 0.00018 0.00000 0.00208 0.00207 2.81482 R27 2.66306 0.00064 0.00000 -0.00105 -0.00117 2.66189 R28 2.30656 -0.00002 0.00000 -0.00007 -0.00007 2.30649 R29 2.66583 0.00491 0.00000 -0.00285 -0.00253 2.66329 R30 2.06497 0.00091 0.00000 0.00054 0.00050 2.06547 R31 2.81168 0.00099 0.00000 0.00010 0.00017 2.81185 R32 2.06433 0.00107 0.00000 -0.00028 -0.00032 2.06402 R33 2.66343 0.00047 0.00000 -0.00006 -0.00012 2.66331 R34 2.30674 0.00023 0.00000 0.00000 0.00000 2.30674 A1 2.09276 -0.00045 0.00000 0.00126 0.00134 2.09409 A2 2.02781 0.00033 0.00000 0.00344 0.00335 2.03116 A3 2.09892 -0.00037 0.00000 -0.00320 -0.00320 2.09572 A4 2.16749 0.00077 0.00000 -0.00911 -0.00896 2.15853 A5 1.43587 0.00030 0.00000 -0.00167 -0.00166 1.43421 A6 1.98130 -0.00019 0.00000 0.00060 0.00066 1.98197 A7 1.92512 -0.00030 0.00000 -0.00155 -0.00158 1.92354 A8 1.87274 0.00058 0.00000 0.00073 0.00078 1.87353 A9 1.92161 0.00029 0.00000 -0.00103 -0.00112 1.92049 A10 1.90062 -0.00028 0.00000 0.00022 0.00007 1.90070 A11 1.54424 0.00028 0.00000 -0.00555 -0.00555 1.53870 A12 1.78285 0.00027 0.00000 -0.00795 -0.00791 1.77494 A13 1.85751 -0.00009 0.00000 0.00115 0.00132 1.85883 A14 1.38256 0.00015 0.00000 -0.01307 -0.01298 1.36959 A15 0.97919 -0.00003 0.00000 -0.00543 -0.00537 0.97382 A16 2.75236 -0.00009 0.00000 0.01345 0.01337 2.76572 A17 2.59126 0.00000 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0.00000 0.01658 0.01659 0.81507 D51 -0.98577 0.00030 0.00000 0.02390 0.02381 -0.96195 D52 1.54277 -0.00053 0.00000 0.01179 0.01172 1.55450 D53 -1.21640 0.00065 0.00000 0.01508 0.01498 -1.20142 D54 -3.00066 0.00015 0.00000 0.02240 0.02221 -2.97845 D55 -0.91241 -0.00031 0.00000 -0.00951 -0.00950 -0.92191 D56 -2.74788 -0.00015 0.00000 -0.00495 -0.00493 -2.75282 D57 2.33302 -0.00020 0.00000 0.03408 0.03391 2.36694 D58 0.58907 0.00056 0.00000 -0.00378 -0.00373 0.58534 D59 -2.72257 0.00032 0.00000 -0.00457 -0.00457 -2.72714 D60 -2.95166 -0.00064 0.00000 -0.00561 -0.00553 -2.95720 D61 0.01989 -0.00088 0.00000 -0.00639 -0.00638 0.01351 D62 -1.23702 0.00027 0.00000 0.00963 0.00963 -1.22739 D63 1.73452 0.00002 0.00000 0.00885 0.00879 1.74331 D64 -3.01582 0.00026 0.00000 -0.01076 -0.01092 -3.02674 D65 -1.04883 -0.00020 0.00000 -0.02040 -0.02061 -1.06943 D66 -0.00350 -0.00004 0.00000 -0.00404 -0.00410 -0.00761 D67 2.97081 -0.00021 0.00000 -0.00309 -0.00317 2.96764 D68 0.79950 -0.00106 0.00000 0.00389 0.00373 0.80323 D69 -2.97570 0.00015 0.00000 -0.00321 -0.00321 -2.97891 D70 -0.00139 -0.00002 0.00000 -0.00226 -0.00228 -0.00367 D71 -2.17270 -0.00087 0.00000 0.00471 0.00462 -2.16808 D72 -0.82917 0.00107 0.00000 0.00206 0.00203 -0.82714 D73 2.14514 0.00089 0.00000 0.00300 0.00296 2.14810 D74 -0.02617 0.00004 0.00000 0.00998 0.00986 -0.01631 D75 2.70261 0.00003 0.00000 0.00409 0.00407 2.70668 D76 -1.81970 0.00027 0.00000 -0.01734 -0.01746 -1.83716 D77 0.04897 -0.00014 0.00000 -0.01767 -0.01782 0.03115 D78 2.34615 -0.00016 0.00000 -0.00726 -0.00730 2.33885 D79 -1.39845 0.00027 0.00000 0.00615 0.00619 -1.39226 D80 0.36242 0.00051 0.00000 -0.01528 -0.01534 0.34709 D81 2.23110 0.00010 0.00000 -0.01561 -0.01570 2.21539 D82 -1.75491 0.00008 0.00000 -0.00519 -0.00518 -1.76009 D83 -1.59955 -0.00007 0.00000 -0.00020 -0.00011 -1.59967 D84 -2.71708 0.00000 0.00000 0.00149 0.00155 -2.71553 D85 0.04899 -0.00015 0.00000 -0.01790 -0.01797 0.03102 D86 1.92011 -0.00031 0.00000 -0.01613 -0.01636 1.90374 D87 -2.25581 0.00025 0.00000 -0.01668 -0.01677 -2.27258 D88 2.49666 -0.00029 0.00000 0.00325 0.00334 2.50000 D89 1.37913 -0.00022 0.00000 0.00494 0.00501 1.38414 D90 -2.13799 -0.00037 0.00000 -0.01445 -0.01451 -2.15250 D91 -0.26687 -0.00053 0.00000 -0.01268 -0.01291 -0.27978 D92 1.84040 0.00003 0.00000 -0.01323 -0.01332 1.82708 D93 1.95569 0.00013 0.00000 -0.00038 -0.00028 1.95541 D94 1.52585 -0.00046 0.00000 0.00371 0.00364 1.52949 D95 2.37461 0.00032 0.00000 -0.00719 -0.00692 2.36769 D96 -0.00500 0.00028 0.00000 0.00158 0.00151 -0.00349 D97 -2.68446 0.00105 0.00000 0.00396 0.00399 -2.68047 D98 -1.19347 -0.00014 0.00000 -0.00274 -0.00268 -1.19615 D99 -1.62330 -0.00073 0.00000 0.00134 0.00123 -1.62207 D100 -0.77454 0.00005 0.00000 -0.00956 -0.00933 -0.78387 D101 3.12903 0.00000 0.00000 -0.00079 -0.00089 3.12814 D102 0.44957 0.00078 0.00000 0.00159 0.00158 0.45116 D103 0.00891 -0.00024 0.00000 -0.00262 -0.00256 0.00636 D104 -3.12670 -0.00002 0.00000 -0.00074 -0.00064 -3.12734 D105 -0.05853 0.00018 0.00000 0.01786 0.01787 -0.04066 D106 0.47431 0.00029 0.00000 0.00551 0.00567 0.47997 D107 -0.50303 -0.00037 0.00000 0.02403 0.02389 -0.47914 D108 -0.09372 -0.00006 0.00000 0.02527 0.02508 -0.06864 D109 -1.93179 -0.00025 0.00000 0.03185 0.03185 -1.89994 D110 1.69660 0.00059 0.00000 0.02107 0.02098 1.71758 D111 0.41862 0.00068 0.00000 0.00366 0.00370 0.42232 D112 0.95146 0.00079 0.00000 -0.00869 -0.00850 0.94296 D113 -0.02588 0.00013 0.00000 0.00983 0.00972 -0.01616 D114 0.38342 0.00044 0.00000 0.01107 0.01092 0.39434 D115 -1.45464 0.00025 0.00000 0.01765 0.01769 -1.43695 D116 2.17374 0.00109 0.00000 0.00686 0.00682 2.18057 D117 -0.08319 0.00039 0.00000 0.02915 0.02925 -0.05394 D118 0.44965 0.00050 0.00000 0.01679 0.01705 0.46670 D119 -0.52769 -0.00016 0.00000 0.03531 0.03527 -0.49242 D120 -0.11839 0.00015 0.00000 0.03655 0.03646 -0.08192 D121 -1.95645 -0.00004 0.00000 0.04314 0.04324 -1.91321 D122 1.67194 0.00080 0.00000 0.03235 0.03237 1.70431 D123 1.87253 0.00025 0.00000 -0.01394 -0.01390 1.85863 D124 2.40537 0.00036 0.00000 -0.02629 -0.02610 2.37927 D125 1.42803 -0.00030 0.00000 -0.00777 -0.00788 1.42015 D126 1.83734 0.00000 0.00000 -0.00653 -0.00669 1.83065 D127 -0.00073 -0.00019 0.00000 0.00005 0.00009 -0.00064 D128 -2.65553 0.00065 0.00000 -0.01073 -0.01078 -2.66631 D129 -1.76470 -0.00046 0.00000 -0.01705 -0.01704 -1.78174 D130 -1.23186 -0.00035 0.00000 -0.02941 -0.02925 -1.26111 D131 -2.20920 -0.00101 0.00000 -0.01089 -0.01102 -2.22023 D132 -1.79990 -0.00071 0.00000 -0.00965 -0.00983 -1.80973 D133 2.64522 -0.00089 0.00000 -0.00306 -0.00306 2.64216 D134 -0.00958 -0.00005 0.00000 -0.01385 -0.01393 -0.02350 D135 -0.62154 -0.00008 0.00000 0.01165 0.01160 -0.60994 D136 -0.90702 -0.00039 0.00000 0.00868 0.00865 -0.89837 D137 -2.36101 -0.00088 0.00000 0.03063 0.03062 -2.33039 D138 1.33708 0.00012 0.00000 0.03376 0.03379 1.37088 D139 -1.98460 0.00052 0.00000 0.02359 0.02357 -1.96103 D140 1.15796 0.00026 0.00000 0.02709 0.02707 1.18503 D141 -1.95836 0.00079 0.00000 0.03767 0.03739 -1.92097 D142 1.18420 0.00053 0.00000 0.04116 0.04089 1.22509 D143 -1.52222 0.00114 0.00000 0.00656 0.00674 -1.51548 D144 1.62034 0.00088 0.00000 0.01005 0.01024 1.63058 D145 -2.38864 0.00034 0.00000 0.02757 0.02757 -2.36107 D146 0.75393 0.00008 0.00000 0.03107 0.03106 0.78499 D147 0.00624 0.00004 0.00000 -0.00167 -0.00166 0.00457 D148 -3.13439 -0.00022 0.00000 0.00183 0.00184 -3.13255 D149 2.69309 -0.00088 0.00000 0.00846 0.00853 2.70162 D150 -0.44753 -0.00114 0.00000 0.01196 0.01203 -0.43550 D151 -0.00937 0.00012 0.00000 0.00266 0.00261 -0.00676 D152 3.13146 0.00033 0.00000 -0.00011 -0.00016 3.13131 Item Value Threshold Converged? Maximum Force 0.005120 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.073897 0.001800 NO RMS Displacement 0.014287 0.001200 NO Predicted change in Energy=-4.747416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412862 -1.363446 0.163750 2 6 0 0.987621 -0.754339 1.454790 3 6 0 0.970101 0.768339 1.432888 4 6 0 1.397005 1.352055 0.129408 5 6 0 2.336347 0.687571 -0.656794 6 6 0 2.341053 -0.708757 -0.642502 7 1 0 -0.050924 1.144377 1.708325 8 1 0 -0.020233 -1.146174 1.754993 9 1 0 1.713277 -1.099610 2.244151 10 1 0 1.247960 2.437794 0.012178 11 1 0 2.945144 1.238069 -1.390067 12 1 0 2.951391 -1.268904 -1.367208 13 1 0 1.262615 -2.450281 0.062245 14 1 0 1.676028 1.153988 2.221137 15 6 0 0.032834 1.066220 -2.366894 16 6 0 -0.325382 0.691631 -0.970438 17 6 0 -0.336461 -0.716537 -0.913696 18 6 0 0.013367 -1.211070 -2.272781 19 8 0 0.234307 -0.106843 -3.120230 20 1 0 -0.922154 1.366564 -0.351587 21 1 0 -0.926869 -1.330769 -0.230244 22 8 0 0.138448 -2.313697 -2.781321 23 8 0 0.171841 2.121356 -2.964465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489505 0.000000 3 C 2.520170 1.522937 0.000000 4 C 2.715764 2.522127 1.490647 0.000000 5 C 2.394324 2.890839 2.497983 1.393562 0.000000 6 C 1.392910 2.496496 2.892848 2.394581 1.396409 7 H 3.289006 2.178986 1.122392 2.152349 3.391389 8 H 2.152445 1.122241 2.179420 3.300338 3.838333 9 H 2.118473 1.126446 2.167877 3.253125 3.463771 10 H 3.807833 3.512637 2.209683 1.102174 2.166885 11 H 3.395603 3.986828 3.477142 2.172218 1.100623 12 H 2.172520 3.476326 3.989537 3.394908 2.170428 13 H 1.101857 2.211566 3.510519 3.805303 3.393528 14 H 3.261836 2.168618 1.126230 2.119531 2.989323 15 C 3.769869 4.339507 3.924989 2.859053 2.893784 16 C 2.920825 3.113926 2.731325 2.147658 2.680148 17 C 2.153953 2.713734 3.068945 2.893448 3.030086 18 C 2.813981 3.879763 4.308756 3.775523 3.407710 19 O 3.708446 4.681618 4.694489 3.747052 3.334394 20 H 3.629164 3.377643 2.668867 2.368557 3.342456 21 H 2.372897 2.614743 3.281884 3.567532 3.860599 22 O 3.346723 4.593183 5.286790 4.847065 4.283921 23 O 4.844555 5.335254 4.669538 3.415392 3.473640 6 7 8 9 10 6 C 0.000000 7 H 3.831716 0.000000 8 H 3.393374 2.291232 0.000000 9 H 2.979872 2.904306 1.801805 0.000000 10 H 3.394738 2.497387 4.182169 4.208497 0.000000 11 H 2.171155 4.311060 4.936545 4.493304 2.507203 12 H 1.100670 4.929171 4.312047 3.821453 4.306273 13 H 2.166242 4.166117 2.492346 2.605403 4.888353 14 H 3.480303 1.801508 2.895744 2.254023 2.590540 15 C 3.384072 4.076828 4.678403 5.364368 3.002953 16 C 3.029605 2.730581 3.301305 4.206930 2.547552 17 C 2.691224 3.227929 2.721487 3.784200 3.649306 18 C 2.885870 4.626172 4.028437 4.827504 4.478779 19 O 3.307539 4.996184 4.991272 5.652391 4.161088 20 H 3.878158 2.247586 3.400734 4.445826 2.447295 21 H 3.352040 3.263691 2.190258 3.625802 4.357834 22 O 3.464368 5.670190 4.686836 5.404578 5.622394 23 O 4.255178 4.779025 5.743425 6.315088 3.180970 11 12 13 14 15 11 H 0.000000 12 H 2.507085 0.000000 13 H 4.306280 2.508178 0.000000 14 H 3.828644 4.513665 4.221668 0.000000 15 C 3.076568 3.869128 4.447343 4.874199 0.000000 16 C 3.342308 3.839058 3.668758 3.795466 1.489539 17 C 3.849201 3.364633 2.552523 4.168472 2.329461 18 C 3.920814 3.074963 2.923801 5.343523 2.279317 19 O 3.485813 3.435989 4.083782 5.674368 1.408611 20 H 4.006363 4.793905 4.417327 3.662601 2.250260 21 H 4.789218 4.041957 2.476428 4.354120 3.351397 22 O 4.735839 3.317222 3.060764 6.278023 3.406867 23 O 3.309099 4.665940 5.590227 5.485330 1.220544 16 17 18 19 20 16 C 0.000000 17 C 1.409355 0.000000 18 C 2.330477 1.487969 0.000000 19 O 2.360598 2.359300 1.409362 0.000000 20 H 1.092999 2.235691 3.348191 3.342711 0.000000 21 H 2.236019 1.092232 2.251739 3.346394 2.700066 22 O 3.539270 2.502894 1.220674 2.234782 4.535725 23 O 2.503496 3.538031 3.407140 2.234511 2.931496 21 22 23 21 H 0.000000 22 O 2.934117 0.000000 23 O 4.538756 4.438959 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301738 1.343676 0.322052 2 6 0 2.405275 0.767876 -0.496047 3 6 0 2.405312 -0.754620 -0.532662 4 6 0 1.311097 -1.371571 0.269894 5 6 0 0.846850 -0.735165 1.419449 6 6 0 0.837761 0.660998 1.444047 7 1 0 2.353972 -1.112941 -1.595080 8 1 0 2.368304 1.177588 -1.540171 9 1 0 3.375934 1.122130 -0.047486 10 1 0 1.171908 -2.457862 0.145854 11 1 0 0.350460 -1.308468 2.217130 12 1 0 0.330795 1.198172 2.260077 13 1 0 1.139558 2.429657 0.230224 14 1 0 3.381374 -1.130865 -0.115366 15 6 0 -1.491215 -1.125104 -0.240487 16 6 0 -0.283603 -0.715955 -1.010550 17 6 0 -0.257522 0.693154 -1.014002 18 6 0 -1.447289 1.153776 -0.248278 19 8 0 -2.163869 0.028804 0.206970 20 1 0 0.129066 -1.370356 -1.782633 21 1 0 0.196207 1.328871 -1.777524 22 8 0 -1.910153 2.243501 0.048878 23 8 0 -1.996978 -2.194595 0.059712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619350 0.8573265 0.6494160 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7276665949 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513355258357E-01 A.U. after 14 cycles Convg = 0.6535D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001754648 0.000539040 -0.001005538 2 6 0.001169105 0.000250115 0.001324535 3 6 0.000255517 0.000108500 0.000205943 4 6 -0.000943236 0.000013898 -0.000741850 5 6 0.001371490 -0.000597088 -0.000404824 6 6 0.001975232 0.000851864 -0.000241768 7 1 -0.000019973 -0.000043955 -0.000159709 8 1 0.000030084 0.000020646 0.000121896 9 1 -0.000232144 -0.000164156 0.000171600 10 1 0.000392983 0.000300313 -0.000009163 11 1 0.000092892 0.000023564 0.000051482 12 1 0.000032940 -0.000122086 0.000085940 13 1 0.000445793 -0.000510163 0.000192563 14 1 -0.000137840 0.000085964 0.000083150 15 6 0.000268857 0.000170440 -0.000017038 16 6 0.000174953 0.000663343 0.001778336 17 6 0.000332569 -0.001459366 0.000229846 18 6 -0.000099030 0.000042016 -0.000568658 19 8 -0.000008059 -0.000023613 0.000080742 20 1 -0.001215510 -0.000101167 -0.000454519 21 1 -0.001937855 -0.000037356 -0.000758481 22 8 -0.000155686 -0.000003216 -0.000006269 23 8 -0.000038434 -0.000007536 0.000041784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975232 RMS 0.000654952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000878794 RMS 0.000162289 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.03760 0.00054 0.00140 0.00285 0.00500 Eigenvalues --- 0.00589 0.00646 0.00797 0.00818 0.00942 Eigenvalues --- 0.01019 0.01352 0.01402 0.01435 0.01671 Eigenvalues --- 0.01719 0.01742 0.02040 0.02102 0.02271 Eigenvalues --- 0.02361 0.02463 0.02578 0.02601 0.02672 Eigenvalues --- 0.03410 0.03662 0.03708 0.04780 0.04994 Eigenvalues --- 0.05211 0.05534 0.05779 0.07088 0.08958 Eigenvalues --- 0.09704 0.10338 0.13322 0.15452 0.20275 Eigenvalues --- 0.21104 0.25013 0.26387 0.26960 0.28002 Eigenvalues --- 0.28858 0.31442 0.31524 0.32908 0.33617 Eigenvalues --- 0.34238 0.34772 0.35011 0.35273 0.35948 Eigenvalues --- 0.38250 0.38824 0.41045 0.42788 0.53028 Eigenvalues --- 0.64572 1.17533 1.18266 Eigenvectors required to have negative eigenvalues: R17 R4 R25 R24 R9 1 -0.35147 -0.35089 -0.21215 -0.20947 -0.16700 R18 R5 D1 D7 D58 1 -0.15767 -0.13888 0.13440 -0.12760 0.12392 RFO step: Lambda0=3.135025121D-05 Lambda=-3.45581377D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01340970 RMS(Int)= 0.00025175 Iteration 2 RMS(Cart)= 0.00018895 RMS(Int)= 0.00012011 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81476 0.00049 0.00000 0.00278 0.00283 2.81759 R2 2.63222 0.00088 0.00000 0.00215 0.00234 2.63456 R3 2.08221 0.00038 0.00000 0.00226 0.00241 2.08462 R4 4.07038 -0.00023 0.00000 -0.01035 -0.01049 4.05989 R5 4.48413 0.00037 0.00000 0.04010 0.04022 4.52435 R6 2.87793 0.00019 0.00000 -0.00030 -0.00035 2.87758 R7 2.12073 0.00000 0.00000 0.00023 0.00023 2.12095 R8 2.12867 0.00002 0.00000 -0.00081 -0.00081 2.12787 R9 5.12821 0.00029 0.00000 0.01715 0.01695 5.14516 R10 4.94115 0.00065 0.00000 0.09058 0.09050 5.03165 R11 2.81692 0.00031 0.00000 -0.00087 -0.00066 2.81626 R12 2.12101 -0.00004 0.00000 0.00031 0.00031 2.12133 R13 2.12827 0.00000 0.00000 -0.00017 -0.00017 2.12810 R14 5.04343 0.00006 0.00000 -0.00821 -0.00827 5.03516 R15 2.63345 0.00070 0.00000 -0.00349 -0.00356 2.62989 R16 2.08281 0.00014 0.00000 -0.00044 -0.00046 2.08234 R17 4.05849 -0.00019 0.00000 0.05916 0.05916 4.11764 R18 4.47592 0.00017 0.00000 0.06125 0.06131 4.53724 R19 2.63883 -0.00028 0.00000 0.00247 0.00251 2.64134 R20 2.07988 0.00003 0.00000 0.00018 0.00018 2.08006 R21 5.06475 0.00062 0.00000 0.05721 0.05722 5.12196 R22 2.07996 0.00002 0.00000 -0.00024 -0.00024 2.07973 R23 5.08568 0.00076 0.00000 0.02128 0.02129 5.10697 R24 4.81418 0.00007 0.00000 0.04991 0.05002 4.86419 R25 4.82357 0.00011 0.00000 -0.00151 -0.00162 4.82195 R26 2.81482 0.00003 0.00000 -0.00244 -0.00240 2.81242 R27 2.66189 0.00014 0.00000 0.00174 0.00176 2.66364 R28 2.30649 -0.00003 0.00000 0.00005 0.00005 2.30654 R29 2.66329 0.00051 0.00000 -0.00195 -0.00193 2.66136 R30 2.06547 0.00017 0.00000 -0.00131 -0.00143 2.06403 R31 2.81185 0.00032 0.00000 0.00467 0.00464 2.81649 R32 2.06402 0.00030 0.00000 0.00305 0.00321 2.06723 R33 2.66331 0.00006 0.00000 -0.00190 -0.00193 2.66138 R34 2.30674 -0.00001 0.00000 -0.00031 -0.00031 2.30643 A1 2.09409 -0.00007 0.00000 -0.00360 -0.00369 2.09040 A2 2.03116 -0.00001 0.00000 -0.00400 -0.00423 2.02693 A3 2.09572 -0.00005 0.00000 -0.00307 -0.00319 2.09253 A4 2.15853 0.00024 0.00000 0.00967 0.00943 2.16795 A5 1.43421 0.00005 0.00000 -0.00512 -0.00490 1.42930 A6 1.98197 -0.00011 0.00000 -0.00046 -0.00045 1.98152 A7 1.92354 -0.00002 0.00000 -0.00240 -0.00249 1.92104 A8 1.87353 0.00013 0.00000 0.00185 0.00189 1.87542 A9 1.92049 0.00004 0.00000 -0.00179 -0.00181 1.91868 A10 1.90070 0.00002 0.00000 0.00333 0.00357 1.90427 A11 1.53870 0.00000 0.00000 0.01155 0.01150 1.55019 A12 1.77494 -0.00001 0.00000 0.01499 0.01471 1.78964 A13 1.85883 -0.00005 0.00000 -0.00034 -0.00053 1.85830 A14 1.36959 0.00005 0.00000 -0.00619 -0.00621 1.36338 A15 0.97382 0.00001 0.00000 -0.00127 -0.00106 0.97276 A16 2.76572 -0.00003 0.00000 -0.01094 -0.01112 2.75461 A17 2.59769 -0.00002 0.00000 -0.01731 -0.01731 2.58038 A18 1.98319 0.00004 0.00000 -0.00063 -0.00061 1.98257 A19 1.91975 -0.00004 0.00000 -0.00149 -0.00165 1.91810 A20 1.90190 0.00001 0.00000 0.00197 0.00201 1.90392 A21 1.81510 0.00005 0.00000 -0.01803 -0.01819 1.79691 A22 1.92188 0.00000 0.00000 -0.00090 -0.00086 1.92102 A23 1.87384 0.00000 0.00000 0.00211 0.00201 1.87585 A24 1.85846 0.00000 0.00000 -0.00095 -0.00079 1.85768 A25 0.98124 -0.00007 0.00000 -0.01659 -0.01648 0.96476 A26 2.56007 -0.00007 0.00000 0.01252 0.01211 2.57218 A27 2.09400 -0.00001 0.00000 0.00301 0.00294 2.09693 A28 2.02642 -0.00006 0.00000 0.00366 0.00372 2.03015 A29 1.66867 -0.00006 0.00000 -0.01912 -0.01912 1.64955 A30 2.09539 -0.00001 0.00000 -0.00026 -0.00039 2.09499 A31 2.15119 0.00020 0.00000 -0.00169 -0.00180 2.14939 A32 1.41006 0.00007 0.00000 0.01052 0.01055 1.42061 A33 2.06382 -0.00002 0.00000 0.00076 0.00077 2.06459 A34 2.10624 0.00004 0.00000 0.00088 0.00082 2.10705 A35 2.10029 -0.00004 0.00000 -0.00103 -0.00099 2.09930 A36 1.57686 0.00005 0.00000 -0.00902 -0.00904 1.56781 A37 2.06078 0.00013 0.00000 0.01077 0.01081 2.07160 A38 2.06425 -0.00005 0.00000 -0.00247 -0.00250 2.06175 A39 2.10764 0.00006 0.00000 0.00011 0.00017 2.10781 A40 2.09904 -0.00003 0.00000 0.00156 0.00150 2.10054 A41 1.56930 0.00011 0.00000 0.00841 0.00836 1.57766 A42 2.07587 0.00008 0.00000 -0.00486 -0.00480 2.07107 A43 1.90324 0.00000 0.00000 -0.00049 -0.00044 1.90281 A44 2.35151 -0.00004 0.00000 0.00138 0.00135 2.35286 A45 2.02839 0.00005 0.00000 -0.00089 -0.00092 2.02748 A46 1.78228 -0.00008 0.00000 -0.03005 -0.02987 1.75241 A47 1.86809 0.00009 0.00000 0.00383 0.00359 1.87169 A48 0.85337 0.00009 0.00000 -0.01080 -0.01073 0.84265 A49 1.44170 -0.00011 0.00000 -0.01440 -0.01428 1.42742 A50 1.57238 0.00001 0.00000 -0.00425 -0.00431 1.56807 A51 2.06794 0.00022 0.00000 -0.00132 -0.00137 2.06658 A52 1.61152 -0.00008 0.00000 -0.03325 -0.03319 1.57833 A53 2.31065 0.00011 0.00000 -0.00070 -0.00112 2.30952 A54 1.26144 0.00013 0.00000 0.01497 0.01502 1.27646 A55 1.86597 -0.00004 0.00000 0.00246 0.00234 1.86830 A56 2.10230 -0.00001 0.00000 0.00295 0.00281 2.10510 A57 2.20173 -0.00004 0.00000 0.00401 0.00408 2.20581 A58 1.89003 -0.00011 0.00000 -0.00670 -0.00688 1.88315 A59 1.73770 0.00010 0.00000 0.00638 0.00635 1.74405 A60 0.96022 0.00013 0.00000 -0.00405 -0.00400 0.95622 A61 0.86475 0.00012 0.00000 -0.00186 -0.00187 0.86288 A62 1.61603 -0.00014 0.00000 -0.01591 -0.01600 1.60004 A63 2.31561 0.00017 0.00000 0.00328 0.00302 2.31864 A64 0.85019 0.00014 0.00000 -0.00202 -0.00199 0.84820 A65 1.56414 -0.00016 0.00000 0.00546 0.00542 1.56956 A66 1.42942 0.00003 0.00000 -0.00352 -0.00344 1.42598 A67 2.06732 0.00034 0.00000 0.02183 0.02180 2.08912 A68 2.33108 -0.00004 0.00000 -0.00562 -0.00593 2.32514 A69 1.54699 0.00006 0.00000 0.01591 0.01598 1.56297 A70 1.28431 0.00020 0.00000 0.01347 0.01379 1.29810 A71 1.86863 -0.00001 0.00000 -0.00206 -0.00196 1.86667 A72 2.20351 -0.00010 0.00000 -0.00521 -0.00547 2.19804 A73 2.10798 0.00000 0.00000 -0.00586 -0.00610 2.10188 A74 1.90252 -0.00013 0.00000 0.00013 0.00008 1.90260 A75 2.35297 0.00003 0.00000 -0.00184 -0.00182 2.35115 A76 2.02768 0.00010 0.00000 0.00169 0.00171 2.02939 A77 1.88439 0.00019 0.00000 -0.00006 -0.00006 1.88432 A78 1.42331 -0.00010 0.00000 0.00745 0.00741 1.43072 D1 0.56561 0.00029 0.00000 0.01116 0.01120 0.57681 D2 2.72934 0.00024 0.00000 0.00661 0.00657 2.73591 D3 -1.53622 0.00024 0.00000 0.00598 0.00569 -1.53053 D4 -2.94710 -0.00010 0.00000 -0.02000 -0.01984 -2.96694 D5 -0.78336 -0.00015 0.00000 -0.02455 -0.02447 -0.80783 D6 1.23426 -0.00015 0.00000 -0.02518 -0.02535 1.20891 D7 -0.58091 -0.00027 0.00000 -0.01455 -0.01455 -0.59546 D8 2.72788 -0.00015 0.00000 -0.00925 -0.00919 2.71869 D9 2.94556 0.00013 0.00000 0.01797 0.01788 2.96344 D10 -0.02883 0.00025 0.00000 0.02328 0.02325 -0.00558 D11 1.17669 -0.00008 0.00000 0.02060 0.02052 1.19722 D12 -1.79770 0.00004 0.00000 0.02590 0.02589 -1.77181 D13 -0.01178 -0.00012 0.00000 -0.00665 -0.00669 -0.01848 D14 2.15175 -0.00012 0.00000 -0.00945 -0.00954 2.14221 D15 -2.10021 -0.00014 0.00000 -0.01030 -0.01026 -2.11047 D16 1.12670 -0.00006 0.00000 0.01329 0.01318 1.13988 D17 -2.17717 -0.00003 0.00000 -0.00178 -0.00169 -2.17887 D18 -0.01364 -0.00004 0.00000 -0.00458 -0.00454 -0.01818 D19 2.01758 -0.00005 0.00000 -0.00542 -0.00526 2.01232 D20 -1.03869 0.00003 0.00000 0.01817 0.01818 -1.02051 D21 2.07463 -0.00001 0.00000 -0.00228 -0.00209 2.07254 D22 -2.04502 -0.00001 0.00000 -0.00508 -0.00494 -2.04996 D23 -0.01380 -0.00003 0.00000 -0.00593 -0.00566 -0.01946 D24 -3.07007 0.00005 0.00000 0.01766 0.01778 -3.05229 D25 -0.83285 0.00002 0.00000 -0.00379 -0.00377 -0.83662 D26 1.33068 0.00001 0.00000 -0.00659 -0.00662 1.32406 D27 -2.92128 0.00000 0.00000 -0.00743 -0.00734 -2.92862 D28 0.30563 0.00008 0.00000 0.01616 0.01610 0.32173 D29 -1.17153 -0.00002 0.00000 0.00134 0.00146 -1.17007 D30 0.99200 -0.00002 0.00000 -0.00145 -0.00138 0.99062 D31 3.02322 -0.00004 0.00000 -0.00230 -0.00210 3.02112 D32 -0.03305 0.00004 0.00000 0.02129 0.02133 -0.01172 D33 1.56054 -0.00012 0.00000 -0.00535 -0.00529 1.55526 D34 2.65144 -0.00005 0.00000 -0.00504 -0.00495 2.64648 D35 0.02956 -0.00004 0.00000 -0.02290 -0.02294 0.00662 D36 2.05739 -0.00012 0.00000 -0.04094 -0.04101 2.01638 D37 -2.78744 -0.00009 0.00000 -0.00916 -0.00914 -2.79658 D38 -1.69655 -0.00001 0.00000 -0.00885 -0.00881 -1.70536 D39 1.96476 0.00000 0.00000 -0.02671 -0.02680 1.93796 D40 -2.29059 -0.00008 0.00000 -0.04475 -0.04486 -2.33546 D41 -0.94021 -0.00010 0.00000 -0.03160 -0.03141 -0.97163 D42 0.15068 -0.00003 0.00000 -0.03128 -0.03108 0.11960 D43 -2.47119 -0.00002 0.00000 -0.04915 -0.04907 -2.52026 D44 -0.44337 -0.00010 0.00000 -0.06719 -0.06713 -0.51050 D45 0.95129 -0.00018 0.00000 0.00485 0.00469 0.95598 D46 -0.54981 -0.00011 0.00000 0.00460 0.00457 -0.54524 D47 2.97745 0.00010 0.00000 -0.01286 -0.01294 2.96451 D48 1.20042 0.00005 0.00000 -0.00148 -0.00160 1.19883 D49 -2.71219 -0.00009 0.00000 0.00772 0.00785 -2.70434 D50 0.81507 0.00013 0.00000 -0.00973 -0.00966 0.80541 D51 -0.96195 0.00007 0.00000 0.00164 0.00168 -0.96027 D52 1.55450 -0.00009 0.00000 0.00814 0.00812 1.56261 D53 -1.20142 0.00013 0.00000 -0.00931 -0.00940 -1.21082 D54 -2.97845 0.00008 0.00000 0.00206 0.00195 -2.97650 D55 -0.92191 -0.00014 0.00000 -0.01821 -0.01816 -0.94007 D56 -2.75282 -0.00005 0.00000 -0.02637 -0.02676 -2.77958 D57 2.36694 -0.00001 0.00000 0.02542 0.02602 2.39296 D58 0.58534 0.00016 0.00000 -0.00792 -0.00788 0.57746 D59 -2.72714 0.00008 0.00000 -0.00398 -0.00400 -2.73114 D60 -2.95720 -0.00008 0.00000 0.01113 0.01123 -2.94596 D61 0.01351 -0.00016 0.00000 0.01507 0.01511 0.02862 D62 -1.22739 0.00015 0.00000 0.02429 0.02427 -1.20312 D63 1.74331 0.00006 0.00000 0.02823 0.02814 1.77146 D64 -3.02674 -0.00005 0.00000 -0.02024 -0.02031 -3.04705 D65 -1.06943 -0.00009 0.00000 -0.02872 -0.02884 -1.09828 D66 -0.00761 0.00004 0.00000 0.01349 0.01345 0.00584 D67 2.96764 -0.00008 0.00000 0.00807 0.00797 2.97562 D68 0.80323 -0.00024 0.00000 0.00750 0.00735 0.81058 D69 -2.97891 0.00011 0.00000 0.00938 0.00941 -2.96951 D70 -0.00367 0.00000 0.00000 0.00396 0.00393 0.00027 D71 -2.16808 -0.00016 0.00000 0.00338 0.00331 -2.16477 D72 -0.82714 0.00030 0.00000 0.01580 0.01589 -0.81126 D73 2.14810 0.00018 0.00000 0.01038 0.01042 2.15852 D74 -0.01631 0.00002 0.00000 0.00981 0.00979 -0.00652 D75 2.70668 0.00003 0.00000 0.00682 0.00696 2.71364 D76 -1.83716 -0.00001 0.00000 -0.02219 -0.02223 -1.85939 D77 0.03115 -0.00005 0.00000 -0.01858 -0.01864 0.01251 D78 2.33885 0.00002 0.00000 -0.01737 -0.01740 2.32145 D79 -1.39226 0.00006 0.00000 0.00380 0.00392 -1.38835 D80 0.34709 0.00003 0.00000 -0.02521 -0.02527 0.32182 D81 2.21539 -0.00001 0.00000 -0.02160 -0.02168 2.19371 D82 -1.76009 0.00006 0.00000 -0.02040 -0.02045 -1.78054 D83 -1.59967 0.00002 0.00000 0.00479 0.00475 -1.59491 D84 -2.71553 -0.00001 0.00000 0.00407 0.00408 -2.71145 D85 0.03102 -0.00005 0.00000 -0.01828 -0.01847 0.01255 D86 1.90374 -0.00004 0.00000 -0.02102 -0.02111 1.88264 D87 -2.27258 0.00003 0.00000 -0.02625 -0.02658 -2.29916 D88 2.50000 -0.00005 0.00000 -0.00088 -0.00082 2.49918 D89 1.38414 -0.00008 0.00000 -0.00160 -0.00149 1.38265 D90 -2.15250 -0.00011 0.00000 -0.02395 -0.02404 -2.17655 D91 -0.27978 -0.00010 0.00000 -0.02668 -0.02668 -0.30646 D92 1.82708 -0.00003 0.00000 -0.03192 -0.03215 1.79493 D93 1.95541 0.00010 0.00000 -0.00491 -0.00499 1.95042 D94 1.52949 0.00003 0.00000 -0.00679 -0.00683 1.52266 D95 2.36769 0.00012 0.00000 -0.01328 -0.01316 2.35453 D96 -0.00349 0.00005 0.00000 0.00250 0.00252 -0.00097 D97 -2.68047 0.00022 0.00000 -0.01645 -0.01649 -2.69696 D98 -1.19615 0.00000 0.00000 -0.00503 -0.00511 -1.20126 D99 -1.62207 -0.00007 0.00000 -0.00690 -0.00695 -1.62902 D100 -0.78387 0.00002 0.00000 -0.01339 -0.01328 -0.79715 D101 3.12814 -0.00005 0.00000 0.00238 0.00240 3.13053 D102 0.45116 0.00012 0.00000 -0.01657 -0.01661 0.43455 D103 0.00636 -0.00001 0.00000 0.00114 0.00109 0.00744 D104 -3.12734 0.00007 0.00000 0.00122 0.00117 -3.12617 D105 -0.04066 0.00006 0.00000 0.02989 0.02980 -0.01086 D106 0.47997 0.00012 0.00000 0.02139 0.02126 0.50124 D107 -0.47914 -0.00001 0.00000 0.02448 0.02451 -0.45463 D108 -0.06864 0.00007 0.00000 0.04472 0.04466 -0.02398 D109 -1.89994 0.00001 0.00000 0.02636 0.02633 -1.87361 D110 1.71758 0.00025 0.00000 0.05605 0.05591 1.77349 D111 0.42232 0.00010 0.00000 0.01510 0.01498 0.43730 D112 0.94296 0.00016 0.00000 0.00660 0.00644 0.94940 D113 -0.01616 0.00003 0.00000 0.00969 0.00969 -0.00647 D114 0.39434 0.00010 0.00000 0.02992 0.02984 0.42418 D115 -1.43695 0.00005 0.00000 0.01157 0.01151 -1.42544 D116 2.18057 0.00028 0.00000 0.04126 0.04109 2.22166 D117 -0.05394 0.00009 0.00000 0.04634 0.04625 -0.00768 D118 0.46670 0.00014 0.00000 0.03784 0.03772 0.50442 D119 -0.49242 0.00001 0.00000 0.04093 0.04096 -0.45145 D120 -0.08192 0.00009 0.00000 0.06116 0.06112 -0.02080 D121 -1.91321 0.00003 0.00000 0.04281 0.04278 -1.87043 D122 1.70431 0.00027 0.00000 0.07250 0.07237 1.77667 D123 1.85863 -0.00001 0.00000 -0.00136 -0.00140 1.85724 D124 2.37927 0.00005 0.00000 -0.00986 -0.00993 2.36934 D125 1.42015 -0.00008 0.00000 -0.00677 -0.00669 1.41347 D126 1.83065 0.00000 0.00000 0.01346 0.01347 1.84412 D127 -0.00064 -0.00006 0.00000 -0.00489 -0.00487 -0.00551 D128 -2.66631 0.00018 0.00000 0.02480 0.02472 -2.64159 D129 -1.78174 -0.00018 0.00000 0.01857 0.01855 -1.76319 D130 -1.26111 -0.00013 0.00000 0.01007 0.01001 -1.25110 D131 -2.22023 -0.00025 0.00000 0.01316 0.01326 -2.20697 D132 -1.80973 -0.00018 0.00000 0.03340 0.03342 -1.77631 D133 2.64216 -0.00024 0.00000 0.01504 0.01508 2.65724 D134 -0.02350 0.00000 0.00000 0.04473 0.04466 0.02116 D135 -0.60994 -0.00004 0.00000 0.01832 0.01839 -0.59154 D136 -0.89837 -0.00006 0.00000 0.00390 0.00412 -0.89425 D137 -2.33039 -0.00004 0.00000 0.03639 0.03640 -2.29399 D138 1.37088 0.00016 0.00000 0.01408 0.01406 1.38494 D139 -1.96103 0.00014 0.00000 0.01116 0.01128 -1.94975 D140 1.18503 0.00011 0.00000 0.01721 0.01730 1.20232 D141 -1.92097 0.00017 0.00000 0.02997 0.03005 -1.89092 D142 1.22509 0.00014 0.00000 0.03601 0.03606 1.26115 D143 -1.51548 0.00022 0.00000 0.00078 0.00075 -1.51473 D144 1.63058 0.00018 0.00000 0.00683 0.00677 1.63734 D145 -2.36107 0.00008 0.00000 0.00586 0.00600 -2.35507 D146 0.78499 0.00004 0.00000 0.01191 0.01201 0.79700 D147 0.00457 0.00006 0.00000 0.00578 0.00572 0.01029 D148 -3.13255 0.00002 0.00000 0.01183 0.01173 -3.12082 D149 2.70162 -0.00020 0.00000 -0.02181 -0.02178 2.67984 D150 -0.43550 -0.00024 0.00000 -0.01576 -0.01577 -0.45127 D151 -0.00676 -0.00003 0.00000 -0.00420 -0.00413 -0.01088 D152 3.13131 0.00000 0.00000 -0.00899 -0.00890 3.12240 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.065944 0.001800 NO RMS Displacement 0.013449 0.001200 NO Predicted change in Energy=-1.745730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404348 -1.359007 0.164490 2 6 0 0.986760 -0.742290 1.456144 3 6 0 0.979494 0.780194 1.428687 4 6 0 1.414981 1.355332 0.124630 5 6 0 2.347000 0.682294 -0.659674 6 6 0 2.345501 -0.715269 -0.637682 7 1 0 -0.041514 1.162293 1.696415 8 1 0 -0.025049 -1.124400 1.756024 9 1 0 1.707764 -1.093231 2.246658 10 1 0 1.263812 2.438966 -0.006261 11 1 0 2.959095 1.225147 -1.396038 12 1 0 2.956061 -1.283407 -1.355757 13 1 0 1.262584 -2.449605 0.078474 14 1 0 1.681753 1.166120 2.219943 15 6 0 0.020854 1.070045 -2.347061 16 6 0 -0.346629 0.672352 -0.960793 17 6 0 -0.342105 -0.735388 -0.920237 18 6 0 0.021303 -1.208331 -2.286115 19 8 0 0.240910 -0.091200 -3.115103 20 1 0 -0.942330 1.336758 -0.330957 21 1 0 -0.951658 -1.360682 -0.261343 22 8 0 0.151704 -2.303309 -2.809238 23 8 0 0.155540 2.134156 -2.929569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491003 0.000000 3 C 2.520888 1.522749 0.000000 4 C 2.714653 2.521175 1.490300 0.000000 5 C 2.394733 2.890740 2.498181 1.391680 0.000000 6 C 1.394147 2.496200 2.893486 2.394656 1.397737 7 H 3.285463 2.177731 1.122558 2.151546 3.389182 8 H 2.152022 1.122360 2.178012 3.299122 3.837494 9 H 2.120878 1.126019 2.170064 3.253335 3.465239 10 H 3.804406 3.512232 2.211659 1.101929 2.164750 11 H 3.395635 3.986961 3.477912 2.171099 1.100719 12 H 2.173633 3.475305 3.989786 3.395500 2.172433 13 H 1.103132 2.211103 3.512096 3.808268 3.395529 14 H 3.267737 2.169893 1.126141 2.120685 2.994801 15 C 3.757957 4.322256 3.906312 2.852058 2.899755 16 C 2.908368 3.101729 2.734931 2.178962 2.710426 17 C 2.148402 2.722704 3.092096 2.924074 3.051065 18 C 2.817975 3.892788 4.321124 3.785022 3.410078 19 O 3.703600 4.677233 4.685174 3.737214 3.326115 20 H 3.608257 3.352247 2.664492 2.401003 3.369876 21 H 2.394181 2.662636 3.341990 3.623077 3.900456 22 O 3.362124 4.618179 5.305961 4.856861 4.284130 23 O 4.830623 5.310306 4.637511 3.394244 3.473157 6 7 8 9 10 6 C 0.000000 7 H 3.830286 0.000000 8 H 3.393630 2.287529 0.000000 9 H 2.978083 2.906910 1.801203 0.000000 10 H 3.393810 2.496573 4.179042 4.212974 0.000000 11 H 2.171823 4.309394 4.935685 4.495547 2.505758 12 H 1.100544 4.927744 4.312248 3.817304 4.305916 13 H 2.166452 4.167039 2.495664 2.595951 4.889306 14 H 3.485140 1.801040 2.893938 2.259658 2.598229 15 C 3.393126 4.045009 4.653279 5.350484 2.982991 16 C 3.045892 2.719172 3.273046 4.198280 2.574020 17 C 2.702493 3.246293 2.722909 3.789359 3.672989 18 C 2.891771 4.635121 4.043276 4.837709 4.477090 19 O 3.310043 4.980132 4.986594 5.648381 4.136783 20 H 3.887766 2.225342 3.354727 4.424019 2.487438 21 H 3.380747 3.320629 2.232533 3.665259 4.405757 22 O 3.471350 5.687586 4.718335 5.426573 5.619843 23 O 4.262382 4.731076 5.710131 6.294343 3.141163 11 12 13 14 15 11 H 0.000000 12 H 2.508879 0.000000 13 H 4.307684 2.506971 0.000000 14 H 3.835414 4.517706 4.223158 0.000000 15 C 3.092209 3.890612 4.451186 4.860591 0.000000 16 C 3.379768 3.858595 3.662821 3.804632 1.488268 17 C 3.868851 3.371632 2.551664 4.191953 2.329625 18 C 3.917228 3.079612 2.944966 5.357207 2.279191 19 O 3.475124 3.448000 4.099370 5.667416 1.409540 20 H 4.045735 4.807591 4.400662 3.663608 2.250230 21 H 4.823695 4.058816 2.490802 4.413203 3.347302 22 O 4.725313 3.319221 3.097473 6.298463 3.407381 23 O 3.322339 4.690367 5.593277 5.457462 1.220569 16 17 18 19 20 16 C 0.000000 17 C 1.408331 0.000000 18 C 2.329982 1.490423 0.000000 19 O 2.359929 2.360576 1.408343 0.000000 20 H 1.092240 2.236361 3.350926 3.345234 0.000000 21 H 2.233499 1.093933 2.251569 3.343314 2.698354 22 O 3.538310 2.504105 1.220508 2.234935 4.537496 23 O 2.503023 3.538269 3.406505 2.234708 2.931544 21 22 23 21 H 0.000000 22 O 2.932187 0.000000 23 O 4.534227 4.439098 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286951 -1.355759 0.300559 2 6 0 -2.396521 -0.777135 -0.510082 3 6 0 -2.408652 0.745493 -0.524911 4 6 0 -1.324651 1.358623 0.293629 5 6 0 -0.857247 0.710163 1.432842 6 6 0 -0.840485 -0.687456 1.439719 7 1 0 -2.350275 1.117766 -1.582333 8 1 0 -2.351231 -1.169660 -1.560590 9 1 0 -3.364664 -1.149182 -0.071675 10 1 0 -1.181568 2.445266 0.179695 11 1 0 -0.366590 1.275095 2.240116 12 1 0 -0.337159 -1.233584 2.251878 13 1 0 -1.131609 -2.443719 0.205093 14 1 0 -3.391164 1.109951 -0.112560 15 6 0 1.467495 1.141578 -0.245858 16 6 0 0.279327 0.703596 -1.027760 17 6 0 0.276851 -0.704717 -1.020917 18 6 0 1.470108 -1.137603 -0.239825 19 8 0 2.157308 0.003257 0.218024 20 1 0 -0.147561 1.348511 -1.799019 21 1 0 -0.138942 -1.349829 -1.800427 22 8 0 1.954182 -2.216880 0.060962 23 8 0 1.949151 2.222210 0.054195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579268 0.8567451 0.6501401 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5217120112 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514725784745E-01 A.U. after 18 cycles Convg = 0.6700D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001531722 -0.000467700 0.000358644 2 6 -0.000084251 -0.000029804 -0.000225977 3 6 0.000037184 0.000170929 -0.000130213 4 6 -0.000600465 -0.000317303 -0.000260867 5 6 0.000391468 -0.000248204 -0.000009080 6 6 -0.000838636 -0.000057267 0.000342036 7 1 0.000055963 0.000092075 0.000018225 8 1 -0.000010873 -0.000004934 0.000055705 9 1 0.000008168 -0.000000705 0.000013589 10 1 0.000050632 0.000201043 0.000104424 11 1 -0.000015276 -0.000016418 -0.000008362 12 1 -0.000013660 0.000000119 0.000042465 13 1 -0.000111424 0.000421759 -0.000167795 14 1 0.000003586 0.000012838 -0.000035781 15 6 0.000193368 0.000072914 0.000029560 16 6 0.000568040 -0.000308232 0.000264000 17 6 -0.001154373 0.000133092 -0.000422520 18 6 -0.000082129 0.000125716 0.000258043 19 8 -0.000009533 0.000090314 0.000004299 20 1 -0.000286692 0.000030504 0.000014172 21 1 0.000368653 0.000129677 -0.000225196 22 8 0.000040502 -0.000037704 -0.000004291 23 8 -0.000041975 0.000007290 -0.000015078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531722 RMS 0.000320977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000501659 RMS 0.000073968 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03772 0.00019 0.00217 0.00344 0.00502 Eigenvalues --- 0.00577 0.00652 0.00796 0.00818 0.00937 Eigenvalues --- 0.01014 0.01351 0.01405 0.01437 0.01672 Eigenvalues --- 0.01714 0.01742 0.02050 0.02101 0.02266 Eigenvalues --- 0.02361 0.02462 0.02578 0.02600 0.02673 Eigenvalues --- 0.03409 0.03663 0.03707 0.04771 0.04991 Eigenvalues --- 0.05192 0.05532 0.05776 0.07084 0.08954 Eigenvalues --- 0.09700 0.10336 0.13322 0.15446 0.20269 Eigenvalues --- 0.21097 0.25010 0.26381 0.26950 0.27975 Eigenvalues --- 0.28850 0.31442 0.31524 0.32903 0.33612 Eigenvalues --- 0.34237 0.34771 0.35010 0.35268 0.35948 Eigenvalues --- 0.38248 0.38826 0.41047 0.42778 0.53020 Eigenvalues --- 0.64567 1.17533 1.18265 Eigenvectors required to have negative eigenvalues: R17 R4 R25 R24 R9 1 -0.35326 -0.35074 -0.21211 -0.21185 -0.16789 R18 R5 D1 D7 D58 1 -0.16094 -0.14154 0.13322 -0.12672 0.12384 RFO step: Lambda0=1.721989057D-06 Lambda=-1.78167894D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02504324 RMS(Int)= 0.00061249 Iteration 2 RMS(Cart)= 0.00049904 RMS(Int)= 0.00031647 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00031647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81759 -0.00005 0.00000 -0.00277 -0.00275 2.81484 R2 2.63456 -0.00050 0.00000 -0.00344 -0.00261 2.63194 R3 2.08462 -0.00031 0.00000 -0.00308 -0.00282 2.08180 R4 4.05989 0.00032 0.00000 0.07296 0.07250 4.13239 R5 4.52435 0.00011 0.00000 0.02833 0.02844 4.55278 R6 2.87758 0.00007 0.00000 -0.00074 -0.00113 2.87645 R7 2.12095 0.00003 0.00000 0.00060 0.00060 2.12155 R8 2.12787 0.00001 0.00000 0.00035 0.00035 2.12822 R9 5.14516 0.00004 0.00000 0.02701 0.02638 5.17155 R10 5.03165 0.00000 0.00000 0.03358 0.03388 5.06553 R11 2.81626 -0.00018 0.00000 0.00129 0.00083 2.81709 R12 2.12133 -0.00002 0.00000 -0.00056 -0.00056 2.12077 R13 2.12810 -0.00002 0.00000 -0.00022 -0.00022 2.12788 R14 5.03516 -0.00003 0.00000 -0.01692 -0.01656 5.01860 R15 2.62989 0.00010 0.00000 0.00712 0.00782 2.63772 R16 2.08234 0.00015 0.00000 0.00261 0.00285 2.08520 R17 4.11764 -0.00013 0.00000 -0.07615 -0.07665 4.04100 R18 4.53724 -0.00002 0.00000 -0.00504 -0.00502 4.53222 R19 2.64134 -0.00014 0.00000 0.00013 0.00081 2.64215 R20 2.08006 -0.00001 0.00000 -0.00047 -0.00047 2.07959 R21 5.12196 0.00000 0.00000 -0.00567 -0.00593 5.11603 R22 2.07973 -0.00004 0.00000 0.00045 0.00045 2.08018 R23 5.10697 -0.00008 0.00000 0.01906 0.01875 5.12572 R24 4.86419 0.00000 0.00000 -0.05680 -0.05679 4.80740 R25 4.82195 0.00001 0.00000 0.05114 0.05124 4.87318 R26 2.81242 0.00001 0.00000 0.00508 0.00506 2.81748 R27 2.66364 -0.00010 0.00000 -0.00263 -0.00262 2.66102 R28 2.30654 0.00001 0.00000 -0.00015 -0.00015 2.30640 R29 2.66136 -0.00015 0.00000 0.00001 -0.00030 2.66106 R30 2.06403 0.00013 0.00000 0.00425 0.00460 2.06864 R31 2.81649 -0.00022 0.00000 -0.00535 -0.00535 2.81114 R32 2.06723 -0.00037 0.00000 -0.00348 -0.00292 2.06432 R33 2.66138 0.00004 0.00000 0.00274 0.00277 2.66416 R34 2.30643 0.00004 0.00000 0.00015 0.00015 2.30658 A1 2.09040 0.00003 0.00000 0.01012 0.00990 2.10030 A2 2.02693 0.00000 0.00000 0.00241 0.00161 2.02854 A3 2.09253 0.00004 0.00000 0.00464 0.00467 2.09720 A4 2.16795 -0.00013 0.00000 -0.02610 -0.02657 2.14138 A5 1.42930 -0.00001 0.00000 -0.01947 -0.01936 1.40994 A6 1.98152 0.00002 0.00000 0.00152 0.00087 1.98239 A7 1.92104 0.00006 0.00000 0.00034 0.00055 1.92159 A8 1.87542 -0.00008 0.00000 0.00073 0.00098 1.87639 A9 1.91868 -0.00004 0.00000 -0.00091 -0.00093 1.91775 A10 1.90427 0.00003 0.00000 0.00014 0.00004 1.90431 A11 1.55019 -0.00004 0.00000 0.00548 0.00505 1.55525 A12 1.78964 -0.00008 0.00000 0.02171 0.02100 1.81064 A13 1.85830 0.00000 0.00000 -0.00201 -0.00164 1.85666 A14 1.36338 -0.00001 0.00000 -0.02338 -0.02336 1.34002 A15 0.97276 0.00007 0.00000 -0.01311 -0.01252 0.96024 A16 2.75461 0.00002 0.00000 0.01022 0.00981 2.76441 A17 2.58038 0.00006 0.00000 -0.02335 -0.02247 2.55791 A18 1.98257 -0.00006 0.00000 -0.00035 -0.00052 1.98205 A19 1.91810 0.00009 0.00000 0.00024 0.00035 1.91844 A20 1.90392 0.00000 0.00000 0.00054 0.00076 1.90468 A21 1.79691 0.00002 0.00000 -0.02158 -0.02210 1.77481 A22 1.92102 -0.00002 0.00000 0.00078 0.00066 1.92168 A23 1.87585 0.00002 0.00000 -0.00158 -0.00152 1.87433 A24 1.85768 -0.00002 0.00000 0.00036 0.00029 1.85797 A25 0.96476 -0.00003 0.00000 0.01101 0.01148 0.97624 A26 2.57218 -0.00003 0.00000 0.02186 0.02221 2.59439 A27 2.09693 -0.00006 0.00000 -0.01132 -0.01160 2.08533 A28 2.03015 -0.00005 0.00000 -0.00293 -0.00385 2.02629 A29 1.64955 0.00005 0.00000 0.01086 0.01073 1.66028 A30 2.09499 0.00008 0.00000 -0.00207 -0.00195 2.09305 A31 2.14939 0.00006 0.00000 0.03074 0.03021 2.17959 A32 1.42061 -0.00001 0.00000 0.01693 0.01686 1.43747 A33 2.06459 -0.00001 0.00000 -0.00350 -0.00389 2.06070 A34 2.10705 -0.00004 0.00000 0.00033 0.00046 2.10752 A35 2.09930 0.00004 0.00000 0.00224 0.00247 2.10177 A36 1.56781 0.00000 0.00000 0.01275 0.01233 1.58014 A37 2.07160 -0.00001 0.00000 0.00519 0.00527 2.07687 A38 2.06175 0.00010 0.00000 0.00280 0.00252 2.06426 A39 2.10781 -0.00005 0.00000 -0.00057 -0.00053 2.10728 A40 2.10054 -0.00005 0.00000 -0.00107 -0.00087 2.09967 A41 1.57766 0.00000 0.00000 -0.01251 -0.01281 1.56485 A42 2.07107 -0.00002 0.00000 0.00061 0.00071 2.07177 A43 1.90281 -0.00003 0.00000 -0.00001 -0.00011 1.90270 A44 2.35286 0.00002 0.00000 -0.00229 -0.00224 2.35063 A45 2.02748 0.00002 0.00000 0.00230 0.00235 2.02983 A46 1.75241 -0.00003 0.00000 -0.02587 -0.02571 1.72669 A47 1.87169 0.00002 0.00000 0.01717 0.01668 1.88837 A48 0.84265 0.00006 0.00000 0.00637 0.00661 0.84925 A49 1.42742 0.00001 0.00000 -0.00909 -0.00868 1.41874 A50 1.56807 -0.00003 0.00000 -0.00306 -0.00323 1.56484 A51 2.06658 0.00004 0.00000 0.03537 0.03524 2.10181 A52 1.57833 -0.00005 0.00000 -0.03806 -0.03772 1.54061 A53 2.30952 0.00005 0.00000 0.02271 0.02191 2.33143 A54 1.27646 -0.00001 0.00000 0.03956 0.03950 1.31596 A55 1.86830 0.00002 0.00000 -0.00256 -0.00254 1.86576 A56 2.10510 -0.00005 0.00000 -0.00079 -0.00093 2.10418 A57 2.20581 0.00002 0.00000 -0.01038 -0.01070 2.19511 A58 1.88315 -0.00003 0.00000 -0.01635 -0.01678 1.86637 A59 1.74405 -0.00004 0.00000 0.00808 0.00826 1.75231 A60 0.95622 -0.00009 0.00000 -0.00281 -0.00262 0.95359 A61 0.86288 -0.00007 0.00000 -0.00730 -0.00737 0.85552 A62 1.60004 -0.00001 0.00000 -0.03053 -0.03059 1.56945 A63 2.31864 -0.00006 0.00000 0.00273 0.00245 2.32109 A64 0.84820 -0.00014 0.00000 -0.00603 -0.00577 0.84243 A65 1.56956 0.00004 0.00000 0.00343 0.00318 1.57274 A66 1.42598 0.00002 0.00000 -0.00886 -0.00848 1.41751 A67 2.08912 -0.00011 0.00000 -0.02243 -0.02267 2.06644 A68 2.32514 -0.00010 0.00000 -0.02105 -0.02185 2.30329 A69 1.56297 0.00000 0.00000 0.02484 0.02509 1.58806 A70 1.29810 0.00002 0.00000 -0.02936 -0.02927 1.26883 A71 1.86667 0.00002 0.00000 0.00270 0.00262 1.86930 A72 2.19804 0.00004 0.00000 0.01077 0.01088 2.20892 A73 2.10188 -0.00002 0.00000 0.00139 0.00095 2.10283 A74 1.90260 0.00004 0.00000 -0.00002 -0.00008 1.90253 A75 2.35115 -0.00002 0.00000 0.00229 0.00231 2.35346 A76 2.02939 -0.00001 0.00000 -0.00228 -0.00226 2.02713 A77 1.88432 -0.00004 0.00000 0.00002 -0.00005 1.88428 A78 1.43072 -0.00005 0.00000 -0.01227 -0.01297 1.41775 D1 0.57681 -0.00007 0.00000 -0.05073 -0.05077 0.52603 D2 2.73591 -0.00006 0.00000 -0.05056 -0.05093 2.68498 D3 -1.53053 -0.00007 0.00000 -0.05236 -0.05205 -1.58258 D4 -2.96694 0.00012 0.00000 -0.00495 -0.00468 -2.97162 D5 -0.80783 0.00013 0.00000 -0.00478 -0.00484 -0.81267 D6 1.20891 0.00012 0.00000 -0.00658 -0.00595 1.20295 D7 -0.59546 0.00011 0.00000 0.02423 0.02448 -0.57098 D8 2.71869 0.00006 0.00000 0.01677 0.01706 2.73576 D9 2.96344 -0.00008 0.00000 -0.02283 -0.02279 2.94066 D10 -0.00558 -0.00013 0.00000 -0.03028 -0.03021 -0.03579 D11 1.19722 0.00000 0.00000 0.01964 0.01920 1.21642 D12 -1.77181 -0.00005 0.00000 0.01219 0.01179 -1.76003 D13 -0.01848 0.00007 0.00000 0.06326 0.06326 0.04479 D14 2.14221 0.00006 0.00000 0.06423 0.06401 2.20623 D15 -2.11047 0.00008 0.00000 0.06511 0.06500 -2.04547 D16 1.13988 0.00008 0.00000 0.05860 0.05820 1.19808 D17 -2.17887 0.00000 0.00000 0.06241 0.06262 -2.11624 D18 -0.01818 -0.00001 0.00000 0.06338 0.06337 0.04519 D19 2.01232 0.00001 0.00000 0.06426 0.06436 2.07668 D20 -1.02051 0.00002 0.00000 0.05775 0.05756 -0.96295 D21 2.07254 0.00001 0.00000 0.06527 0.06510 2.13763 D22 -2.04996 0.00000 0.00000 0.06624 0.06584 -1.98411 D23 -0.01946 0.00002 0.00000 0.06712 0.06683 0.04737 D24 -3.05229 0.00002 0.00000 0.06061 0.06003 -2.99226 D25 -0.83662 -0.00002 0.00000 0.03958 0.03966 -0.79697 D26 1.32406 -0.00003 0.00000 0.04055 0.04041 1.36447 D27 -2.92862 -0.00001 0.00000 0.04143 0.04139 -2.88723 D28 0.32173 0.00000 0.00000 0.03492 0.03460 0.35633 D29 -1.17007 0.00005 0.00000 0.05469 0.05514 -1.11493 D30 0.99062 0.00004 0.00000 0.05566 0.05589 1.04651 D31 3.02112 0.00006 0.00000 0.05654 0.05688 3.07800 D32 -0.01172 0.00007 0.00000 0.05003 0.05008 0.03837 D33 1.55526 0.00009 0.00000 -0.01032 -0.01033 1.54493 D34 2.64648 -0.00003 0.00000 -0.01430 -0.01406 2.63242 D35 0.00662 0.00004 0.00000 -0.03596 -0.03582 -0.02920 D36 2.01638 0.00002 0.00000 -0.06248 -0.06241 1.95397 D37 -2.79658 0.00006 0.00000 -0.01016 -0.01011 -2.80669 D38 -1.70536 -0.00005 0.00000 -0.01414 -0.01384 -1.71920 D39 1.93796 0.00001 0.00000 -0.03580 -0.03560 1.90236 D40 -2.33546 -0.00001 0.00000 -0.06233 -0.06219 -2.39765 D41 -0.97163 0.00005 0.00000 -0.06926 -0.06966 -1.04129 D42 0.11960 -0.00006 0.00000 -0.07324 -0.07339 0.04621 D43 -2.52026 0.00000 0.00000 -0.09489 -0.09516 -2.61542 D44 -0.51050 -0.00002 0.00000 -0.12142 -0.12175 -0.63225 D45 0.95598 0.00009 0.00000 0.04462 0.04493 1.00091 D46 -0.54524 -0.00001 0.00000 -0.05453 -0.05446 -0.59970 D47 2.96451 0.00008 0.00000 -0.00701 -0.00735 2.95715 D48 1.19883 0.00004 0.00000 -0.01909 -0.01933 1.17950 D49 -2.70434 -0.00006 0.00000 -0.05520 -0.05503 -2.75937 D50 0.80541 0.00003 0.00000 -0.00769 -0.00793 0.79748 D51 -0.96027 -0.00001 0.00000 -0.01977 -0.01991 -0.98018 D52 1.56261 -0.00004 0.00000 -0.05516 -0.05488 1.50773 D53 -1.21082 0.00006 0.00000 -0.00765 -0.00778 -1.21860 D54 -2.97650 0.00001 0.00000 -0.01973 -0.01975 -2.99626 D55 -0.94007 0.00003 0.00000 -0.05588 -0.05537 -0.99544 D56 -2.77958 -0.00006 0.00000 -0.07085 -0.07053 -2.85010 D57 2.39296 0.00003 0.00000 -0.06086 -0.06091 2.33205 D58 0.57746 0.00009 0.00000 0.02787 0.02760 0.60506 D59 -2.73114 0.00005 0.00000 0.02181 0.02148 -2.70966 D60 -2.94596 -0.00004 0.00000 -0.02169 -0.02183 -2.96779 D61 0.02862 -0.00008 0.00000 -0.02775 -0.02794 0.00067 D62 -1.20312 0.00006 0.00000 0.02171 0.02207 -1.18105 D63 1.77146 0.00002 0.00000 0.01564 0.01596 1.78741 D64 -3.04705 -0.00007 0.00000 -0.03076 -0.03081 -3.07786 D65 -1.09828 -0.00005 0.00000 -0.03858 -0.03899 -1.13726 D66 0.00584 -0.00011 0.00000 -0.01389 -0.01394 -0.00810 D67 2.97562 -0.00006 0.00000 -0.00642 -0.00652 2.96909 D68 0.81058 -0.00001 0.00000 0.00216 0.00198 0.81255 D69 -2.96951 -0.00006 0.00000 -0.00767 -0.00765 -2.97716 D70 0.00027 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0.00002 0.00000 0.00206 0.00199 2.50117 D89 1.38265 0.00001 0.00000 0.00820 0.00846 1.39111 D90 -2.17655 -0.00001 0.00000 -0.03766 -0.03770 -2.21425 D91 -0.30646 0.00000 0.00000 -0.03504 -0.03515 -0.34161 D92 1.79493 -0.00003 0.00000 -0.04224 -0.04215 1.75278 D93 1.95042 0.00002 0.00000 -0.01168 -0.01195 1.93847 D94 1.52266 -0.00004 0.00000 -0.02488 -0.02483 1.49783 D95 2.35453 0.00004 0.00000 -0.01197 -0.01197 2.34256 D96 -0.00097 0.00000 0.00000 -0.01920 -0.01912 -0.02009 D97 -2.69696 0.00001 0.00000 0.01105 0.01118 -2.68578 D98 -1.20126 0.00000 0.00000 -0.01092 -0.01121 -1.21247 D99 -1.62902 -0.00006 0.00000 -0.02412 -0.02409 -1.65311 D100 -0.79715 0.00002 0.00000 -0.01121 -0.01122 -0.80838 D101 3.13053 -0.00002 0.00000 -0.01844 -0.01837 3.11216 D102 0.43455 -0.00001 0.00000 0.01181 0.01193 0.44647 D103 0.00744 -0.00001 0.00000 0.00747 0.00735 0.01479 D104 -3.12617 0.00000 0.00000 0.00690 0.00678 -3.11939 D105 -0.01086 -0.00003 0.00000 0.04889 0.04899 0.03813 D106 0.50124 -0.00004 0.00000 0.03503 0.03525 0.53649 D107 -0.45463 0.00006 0.00000 0.03704 0.03753 -0.41710 D108 -0.02398 -0.00002 0.00000 0.07300 0.07250 0.04852 D109 -1.87361 0.00003 0.00000 0.04539 0.04555 -1.82806 D110 1.77349 -0.00004 0.00000 0.01579 0.01568 1.78918 D111 0.43730 -0.00004 0.00000 0.03616 0.03575 0.47305 D112 0.94940 -0.00005 0.00000 0.02230 0.02200 0.97141 D113 -0.00647 0.00004 0.00000 0.02431 0.02429 0.01782 D114 0.42418 -0.00003 0.00000 0.06027 0.05926 0.48344 D115 -1.42544 0.00002 0.00000 0.03266 0.03230 -1.39314 D116 2.22166 -0.00005 0.00000 0.00305 0.00244 2.22410 D117 -0.00768 -0.00002 0.00000 0.07120 0.07179 0.06410 D118 0.50442 -0.00003 0.00000 0.05735 0.05804 0.56246 D119 -0.45145 0.00006 0.00000 0.05936 0.06032 -0.39113 D120 -0.02080 -0.00001 0.00000 0.09531 0.09529 0.07449 D121 -1.87043 0.00003 0.00000 0.06770 0.06834 -1.80209 D122 1.77667 -0.00004 0.00000 0.03810 0.03847 1.81515 D123 1.85724 -0.00004 0.00000 0.02581 0.02580 1.88303 D124 2.36934 -0.00005 0.00000 0.01196 0.01205 2.38139 D125 1.41347 0.00004 0.00000 0.01397 0.01433 1.42780 D126 1.84412 -0.00003 0.00000 0.04992 0.04930 1.89342 D127 -0.00551 0.00001 0.00000 0.02231 0.02235 0.01684 D128 -2.64159 -0.00006 0.00000 -0.00729 -0.00752 -2.64911 D129 -1.76319 -0.00008 0.00000 -0.00334 -0.00312 -1.76632 D130 -1.25110 -0.00009 0.00000 -0.01719 -0.01687 -1.26797 D131 -2.20697 0.00000 0.00000 -0.01518 -0.01459 -2.22155 D132 -1.77631 -0.00007 0.00000 0.02077 0.02038 -1.75593 D133 2.65724 -0.00002 0.00000 -0.00684 -0.00657 2.65067 D134 0.02116 -0.00009 0.00000 -0.03644 -0.03644 -0.01528 D135 -0.59154 0.00007 0.00000 0.02882 0.02914 -0.56240 D136 -0.89425 0.00002 0.00000 -0.00308 -0.00262 -0.89687 D137 -2.29399 0.00006 0.00000 0.01766 0.01753 -2.27646 D138 1.38494 0.00008 0.00000 0.05131 0.05095 1.43589 D139 -1.94975 0.00002 0.00000 -0.00479 -0.00451 -1.95425 D140 1.20232 0.00000 0.00000 -0.00229 -0.00210 1.20022 D141 -1.89092 0.00002 0.00000 0.02277 0.02283 -1.86809 D142 1.26115 0.00000 0.00000 0.02527 0.02524 1.28639 D143 -1.51473 -0.00006 0.00000 -0.01898 -0.01897 -1.53369 D144 1.63734 -0.00008 0.00000 -0.01648 -0.01656 1.62078 D145 -2.35507 0.00008 0.00000 -0.00708 -0.00667 -2.36174 D146 0.79700 0.00006 0.00000 -0.00459 -0.00426 0.79274 D147 0.01029 -0.00002 0.00000 -0.01855 -0.01869 -0.00840 D148 -3.12082 -0.00004 0.00000 -0.01605 -0.01628 -3.13710 D149 2.67984 0.00006 0.00000 0.01233 0.01241 2.69225 D150 -0.45127 0.00004 0.00000 0.01482 0.01481 -0.43646 D151 -0.01088 0.00002 0.00000 0.00647 0.00662 -0.00427 D152 3.12240 0.00004 0.00000 0.00452 0.00474 3.12715 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.096084 0.001800 NO RMS Displacement 0.025114 0.001200 NO Predicted change in Energy=-1.125783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420417 -1.372265 0.194578 2 6 0 0.974267 -0.730804 1.462741 3 6 0 0.992519 0.790487 1.414937 4 6 0 1.395230 1.340270 0.089091 5 6 0 2.342224 0.659621 -0.677873 6 6 0 2.349903 -0.737551 -0.625778 7 1 0 -0.011775 1.194399 1.711111 8 1 0 -0.052738 -1.091827 1.737195 9 1 0 1.663643 -1.082248 2.281022 10 1 0 1.250399 2.425179 -0.050808 11 1 0 2.950496 1.192784 -1.424046 12 1 0 2.965237 -1.316291 -1.331571 13 1 0 1.268477 -2.460818 0.119904 14 1 0 1.727961 1.174801 2.176097 15 6 0 0.008100 1.092306 -2.319254 16 6 0 -0.352483 0.660397 -0.938548 17 6 0 -0.344810 -0.747749 -0.934984 18 6 0 0.042414 -1.186594 -2.302612 19 8 0 0.250314 -0.048553 -3.108347 20 1 0 -0.971067 1.298538 -0.299450 21 1 0 -0.939171 -1.400097 -0.291174 22 8 0 0.198340 -2.267437 -2.847868 23 8 0 0.122280 2.170989 -2.878724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489550 0.000000 3 C 2.519894 1.522151 0.000000 4 C 2.714702 2.520610 1.490740 0.000000 5 C 2.395717 2.896000 2.493729 1.395820 0.000000 6 C 1.392764 2.500867 2.888236 2.395783 1.398164 7 H 3.307387 2.177239 1.122261 2.152183 3.396255 8 H 2.151394 1.122676 2.177043 3.275356 3.825698 9 H 2.120499 1.126204 2.169711 3.277987 3.499948 10 H 3.809160 3.511027 2.210685 1.103438 2.168523 11 H 3.397140 3.992395 3.472080 2.174899 1.100469 12 H 2.172265 3.480653 3.984148 3.397134 2.172486 13 H 1.101640 2.209688 3.510590 3.803326 3.395073 14 H 3.241688 2.169853 1.126027 2.119831 2.964434 15 C 3.793164 4.308212 3.873545 2.790293 2.886084 16 C 2.925553 3.076019 2.713824 2.138403 2.707286 17 C 2.186768 2.736665 3.110746 2.904529 3.044166 18 C 2.858203 3.905635 4.316448 3.733015 3.367108 19 O 3.745753 4.678079 4.659930 3.669233 3.284023 20 H 3.618901 3.317811 2.655731 2.398346 3.395485 21 H 2.409229 2.680562 3.382439 3.619895 3.893524 22 O 3.398718 4.641623 5.305952 4.803522 4.227622 23 O 4.866722 5.290992 4.593323 3.334429 3.472194 6 7 8 9 10 6 C 0.000000 7 H 3.843307 0.000000 8 H 3.388486 2.286741 0.000000 9 H 3.006535 2.883564 1.800501 0.000000 10 H 3.397405 2.492441 4.155051 4.232050 0.000000 11 H 2.173508 4.313266 4.922632 4.534235 2.508966 12 H 1.100781 4.942073 4.309975 3.847044 4.310409 13 H 2.166835 4.187075 2.497074 2.593654 4.889012 14 H 3.448826 1.800910 2.915668 2.260402 2.598194 15 C 3.420567 4.031707 4.607485 5.350891 2.909588 16 C 3.058590 2.724322 3.212435 4.179378 2.543967 17 C 2.712414 3.299192 2.710026 3.806372 3.659772 18 C 2.887546 4.667123 4.042039 4.863021 4.424337 19 O 3.323573 4.984055 4.965838 5.666685 4.058087 20 H 3.909091 2.230122 3.271864 4.389610 2.503208 21 H 3.371785 3.405968 2.234967 3.673126 4.414151 22 O 3.450719 5.728241 4.740033 5.464183 5.563364 23 O 4.300892 4.694495 5.655378 6.291448 3.055221 11 12 13 14 15 11 H 0.000000 12 H 2.510822 0.000000 13 H 4.308338 2.509127 0.000000 14 H 3.802097 4.476620 4.201997 0.000000 15 C 3.077204 3.939735 4.490293 4.813824 0.000000 16 C 3.380653 3.881885 3.672848 3.780723 1.490944 17 C 3.855371 3.381854 2.578777 4.203736 2.329495 18 C 3.858790 3.082636 2.999244 5.336299 2.279219 19 O 3.415958 3.483518 4.156595 5.621866 1.408154 20 H 4.080999 4.837054 4.395927 3.664477 2.254086 21 H 4.809983 4.041516 2.483510 4.453214 3.350000 22 O 4.644864 3.295384 3.160738 6.279249 3.406390 23 O 3.327428 4.757857 5.635527 5.396462 1.220492 16 17 18 19 20 16 C 0.000000 17 C 1.408171 0.000000 18 C 2.329805 1.487593 0.000000 19 O 2.360933 2.359354 1.409811 0.000000 20 H 1.094676 2.232351 3.348982 3.346092 0.000000 21 H 2.238064 1.092389 2.248327 3.343353 2.698836 22 O 3.538520 2.502717 1.220589 2.234724 4.536312 23 O 2.504310 3.537700 3.407587 2.235059 2.934149 21 22 23 21 H 0.000000 22 O 2.929658 0.000000 23 O 4.535939 4.439185 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341801 1.360950 0.271565 2 6 0 2.411070 0.716447 -0.540864 3 6 0 2.385151 -0.804455 -0.484944 4 6 0 1.258211 -1.351980 0.322849 5 6 0 0.821836 -0.657663 1.452369 6 6 0 0.861101 0.739612 1.421633 7 1 0 2.354126 -1.224821 -1.525040 8 1 0 2.345387 1.060415 -1.607528 9 1 0 3.401414 1.082943 -0.149412 10 1 0 1.089657 -2.439771 0.246196 11 1 0 0.309629 -1.182826 2.272661 12 1 0 0.379417 1.326445 2.218707 13 1 0 1.213323 2.446389 0.133990 14 1 0 3.342396 -1.173002 -0.020409 15 6 0 -1.466286 -1.137267 -0.239954 16 6 0 -0.272962 -0.706657 -1.023195 17 6 0 -0.279865 0.701411 -1.038840 18 6 0 -1.460251 1.141931 -0.247913 19 8 0 -2.149440 0.004746 0.220486 20 1 0 0.144926 -1.353185 -1.801453 21 1 0 0.138476 1.345606 -1.815575 22 8 0 -1.938540 2.223322 0.054858 23 8 0 -1.951719 -2.215838 0.061108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567462 0.8605815 0.6526702 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7776367990 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513804831116E-01 A.U. after 18 cycles Convg = 0.6238D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001014740 0.000980662 -0.001837281 2 6 0.000252604 -0.000277356 0.000206154 3 6 -0.000197273 0.000403253 0.000479740 4 6 0.002062986 0.000128521 0.000154093 5 6 -0.001534873 -0.000545090 0.000584098 6 6 -0.000327944 0.000823708 0.000859455 7 1 -0.000081205 0.000027776 0.000078395 8 1 0.000050344 -0.000179210 -0.000096778 9 1 0.000040747 0.000034140 -0.000025560 10 1 -0.000070265 -0.000615261 -0.000316899 11 1 -0.000036959 -0.000083657 0.000032416 12 1 -0.000097973 0.000041591 0.000095599 13 1 0.000360935 -0.000349266 -0.000022958 14 1 0.000040333 -0.000024931 0.000126574 15 6 -0.000279572 -0.000160165 0.000301653 16 6 -0.001129279 0.000585257 -0.000845048 17 6 0.001479674 -0.000801663 0.001161654 18 6 -0.000346431 -0.000007475 -0.000412817 19 8 0.000057913 -0.000084660 -0.000008538 20 1 0.000650787 -0.000252779 -0.000608653 21 1 0.000001060 0.000253830 0.000185684 22 8 0.000037089 -0.000038128 -0.000036408 23 8 0.000082041 0.000140904 -0.000054574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062986 RMS 0.000585360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000915761 RMS 0.000158688 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03770 0.00012 0.00218 0.00462 0.00506 Eigenvalues --- 0.00584 0.00662 0.00796 0.00818 0.00940 Eigenvalues --- 0.01027 0.01349 0.01405 0.01436 0.01674 Eigenvalues --- 0.01713 0.01740 0.02053 0.02101 0.02264 Eigenvalues --- 0.02360 0.02461 0.02578 0.02598 0.02673 Eigenvalues --- 0.03406 0.03662 0.03705 0.04729 0.04992 Eigenvalues --- 0.05189 0.05528 0.05770 0.07076 0.08943 Eigenvalues --- 0.09690 0.10332 0.13321 0.15438 0.20253 Eigenvalues --- 0.21085 0.24988 0.26377 0.26923 0.27937 Eigenvalues --- 0.28835 0.31441 0.31524 0.32884 0.33594 Eigenvalues --- 0.34234 0.34767 0.35014 0.35260 0.35946 Eigenvalues --- 0.38255 0.38825 0.41017 0.42765 0.53011 Eigenvalues --- 0.64526 1.17533 1.18265 Eigenvectors required to have negative eigenvalues: R17 R4 R24 R25 R9 1 0.35481 0.34897 0.21213 0.21202 0.16625 R18 R5 D1 D7 D58 1 0.16097 0.14170 -0.13419 0.12797 -0.12251 RFO step: Lambda0=1.069594798D-09 Lambda=-2.31076635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01257764 RMS(Int)= 0.00016814 Iteration 2 RMS(Cart)= 0.00012053 RMS(Int)= 0.00009163 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81484 0.00012 0.00000 0.00226 0.00226 2.81711 R2 2.63194 -0.00066 0.00000 0.00011 0.00035 2.63230 R3 2.08180 0.00034 0.00000 0.00134 0.00143 2.08322 R4 4.13239 -0.00039 0.00000 -0.04755 -0.04769 4.08470 R5 4.55278 -0.00021 0.00000 -0.02135 -0.02132 4.53146 R6 2.87645 0.00021 0.00000 0.00175 0.00163 2.87808 R7 2.12155 -0.00001 0.00000 -0.00022 -0.00022 2.12133 R8 2.12822 0.00000 0.00000 -0.00035 -0.00035 2.12787 R9 5.17155 0.00001 0.00000 -0.01904 -0.01920 5.15235 R10 5.06553 -0.00005 0.00000 -0.02226 -0.02214 5.04338 R11 2.81709 0.00014 0.00000 -0.00026 -0.00042 2.81667 R12 2.12077 0.00010 0.00000 0.00015 0.00015 2.12092 R13 2.12788 0.00010 0.00000 0.00034 0.00034 2.12822 R14 5.01860 0.00026 0.00000 0.01535 0.01548 5.03409 R15 2.63772 -0.00092 0.00000 -0.00587 -0.00563 2.63208 R16 2.08520 -0.00040 0.00000 -0.00235 -0.00229 2.08291 R17 4.04100 0.00042 0.00000 0.04836 0.04822 4.08922 R18 4.53222 0.00008 0.00000 0.00578 0.00579 4.53801 R19 2.64215 -0.00087 0.00000 -0.00223 -0.00203 2.64011 R20 2.07959 -0.00008 0.00000 0.00028 0.00028 2.07986 R21 5.11603 -0.00032 0.00000 0.00264 0.00255 5.11858 R22 2.08018 -0.00014 0.00000 -0.00026 -0.00026 2.07992 R23 5.12572 -0.00041 0.00000 -0.01501 -0.01511 5.11061 R24 4.80740 -0.00009 0.00000 0.03284 0.03284 4.84024 R25 4.87318 -0.00015 0.00000 -0.03342 -0.03342 4.83977 R26 2.81748 -0.00021 0.00000 -0.00363 -0.00364 2.81384 R27 2.66102 0.00007 0.00000 0.00180 0.00177 2.66280 R28 2.30640 0.00016 0.00000 0.00019 0.00019 2.30659 R29 2.66106 0.00023 0.00000 0.00073 0.00068 2.66174 R30 2.06864 -0.00063 0.00000 -0.00370 -0.00363 2.06501 R31 2.81114 0.00031 0.00000 0.00341 0.00343 2.81458 R32 2.06432 -0.00006 0.00000 0.00093 0.00106 2.06538 R33 2.66416 -0.00008 0.00000 -0.00171 -0.00171 2.66244 R34 2.30658 0.00005 0.00000 -0.00006 -0.00006 2.30652 A1 2.10030 -0.00010 0.00000 -0.00575 -0.00583 2.09447 A2 2.02854 -0.00011 0.00000 0.00035 0.00005 2.02859 A3 2.09720 0.00011 0.00000 -0.00399 -0.00400 2.09320 A4 2.14138 0.00018 0.00000 0.01659 0.01646 2.15784 A5 1.40994 0.00003 0.00000 0.01167 0.01170 1.42164 A6 1.98239 -0.00013 0.00000 -0.00024 -0.00034 1.98205 A7 1.92159 -0.00008 0.00000 -0.00123 -0.00117 1.92042 A8 1.87639 0.00014 0.00000 0.00032 0.00034 1.87674 A9 1.91775 0.00017 0.00000 0.00098 0.00093 1.91868 A10 1.90431 -0.00011 0.00000 0.00020 0.00018 1.90449 A11 1.55525 0.00012 0.00000 0.00264 0.00255 1.55779 A12 1.81064 0.00011 0.00000 -0.00482 -0.00499 1.80565 A13 1.85666 0.00002 0.00000 -0.00002 0.00008 1.85674 A14 1.34002 -0.00006 0.00000 0.00883 0.00884 1.34886 A15 0.96024 -0.00007 0.00000 0.00302 0.00315 0.96339 A16 2.76441 -0.00002 0.00000 -0.00818 -0.00821 2.75620 A17 2.55791 0.00000 0.00000 0.00502 0.00523 2.56314 A18 1.98205 -0.00024 0.00000 -0.00031 -0.00029 1.98176 A19 1.91844 0.00010 0.00000 0.00069 0.00067 1.91912 A20 1.90468 0.00002 0.00000 -0.00089 -0.00084 1.90384 A21 1.77481 -0.00014 0.00000 0.00542 0.00529 1.78010 A22 1.92168 0.00010 0.00000 0.00059 0.00056 1.92224 A23 1.87433 0.00008 0.00000 -0.00013 -0.00016 1.87417 A24 1.85797 -0.00005 0.00000 0.00002 0.00002 1.85799 A25 0.97624 0.00018 0.00000 0.00009 0.00018 0.97641 A26 2.59439 0.00014 0.00000 -0.00416 -0.00407 2.59032 A27 2.08533 0.00007 0.00000 0.00608 0.00599 2.09132 A28 2.02629 0.00002 0.00000 0.00429 0.00399 2.03028 A29 1.66028 0.00001 0.00000 -0.00416 -0.00419 1.65609 A30 2.09305 -0.00001 0.00000 0.00099 0.00097 2.09402 A31 2.17959 -0.00022 0.00000 -0.01936 -0.01952 2.16008 A32 1.43747 -0.00001 0.00000 -0.00986 -0.00990 1.42757 A33 2.06070 0.00024 0.00000 0.00240 0.00231 2.06301 A34 2.10752 -0.00009 0.00000 0.00005 0.00008 2.10760 A35 2.10177 -0.00013 0.00000 -0.00176 -0.00171 2.10006 A36 1.58014 0.00008 0.00000 -0.00730 -0.00742 1.57272 A37 2.07687 -0.00009 0.00000 -0.00358 -0.00358 2.07329 A38 2.06426 0.00017 0.00000 -0.00041 -0.00050 2.06376 A39 2.10728 -0.00013 0.00000 -0.00071 -0.00069 2.10660 A40 2.09967 -0.00005 0.00000 0.00038 0.00043 2.10010 A41 1.56485 0.00013 0.00000 0.00829 0.00822 1.57307 A42 2.07177 -0.00009 0.00000 -0.00076 -0.00075 2.07102 A43 1.90270 0.00010 0.00000 -0.00001 -0.00004 1.90266 A44 2.35063 -0.00005 0.00000 0.00151 0.00153 2.35215 A45 2.02983 -0.00005 0.00000 -0.00150 -0.00149 2.02834 A46 1.72669 0.00007 0.00000 0.01383 0.01386 1.74056 A47 1.88837 -0.00018 0.00000 -0.00925 -0.00938 1.87898 A48 0.84925 -0.00022 0.00000 -0.00416 -0.00410 0.84515 A49 1.41874 0.00020 0.00000 0.00501 0.00513 1.42386 A50 1.56484 -0.00011 0.00000 0.00106 0.00101 1.56586 A51 2.10181 -0.00017 0.00000 -0.02023 -0.02027 2.08155 A52 1.54061 0.00003 0.00000 0.01936 0.01945 1.56006 A53 2.33143 -0.00025 0.00000 -0.01219 -0.01239 2.31904 A54 1.31596 0.00006 0.00000 -0.02170 -0.02174 1.29422 A55 1.86576 0.00001 0.00000 0.00194 0.00195 1.86771 A56 2.10418 -0.00009 0.00000 0.00028 0.00020 2.10438 A57 2.19511 0.00014 0.00000 0.00661 0.00651 2.20162 A58 1.86637 -0.00005 0.00000 0.00974 0.00961 1.87598 A59 1.75231 0.00009 0.00000 -0.00145 -0.00140 1.75091 A60 0.95359 -0.00009 0.00000 0.00218 0.00223 0.95582 A61 0.85552 0.00006 0.00000 0.00535 0.00533 0.86085 A62 1.56945 0.00005 0.00000 0.01624 0.01623 1.58568 A63 2.32109 0.00012 0.00000 0.00270 0.00263 2.32372 A64 0.84243 0.00001 0.00000 0.00339 0.00347 0.84589 A65 1.57274 -0.00010 0.00000 -0.00118 -0.00125 1.57149 A66 1.41751 0.00023 0.00000 0.00715 0.00725 1.42476 A67 2.06644 -0.00001 0.00000 0.01373 0.01366 2.08011 A68 2.30329 0.00004 0.00000 0.01314 0.01291 2.31620 A69 1.58806 0.00002 0.00000 -0.01152 -0.01143 1.57663 A70 1.26883 0.00006 0.00000 0.01694 0.01697 1.28580 A71 1.86930 -0.00009 0.00000 -0.00194 -0.00202 1.86728 A72 2.20892 0.00003 0.00000 -0.00721 -0.00718 2.20175 A73 2.10283 0.00001 0.00000 -0.00055 -0.00071 2.10213 A74 1.90253 -0.00003 0.00000 0.00016 0.00017 1.90270 A75 2.35346 0.00004 0.00000 -0.00149 -0.00150 2.35197 A76 2.02713 -0.00001 0.00000 0.00135 0.00135 2.02848 A77 1.88428 0.00002 0.00000 0.00013 0.00009 1.88437 A78 1.41775 0.00019 0.00000 0.00899 0.00881 1.42656 D1 0.52603 0.00003 0.00000 0.02291 0.02291 0.54894 D2 2.68498 0.00009 0.00000 0.02308 0.02298 2.70795 D3 -1.58258 0.00016 0.00000 0.02259 0.02265 -1.55993 D4 -2.97162 -0.00025 0.00000 -0.00600 -0.00594 -2.97755 D5 -0.81267 -0.00019 0.00000 -0.00583 -0.00586 -0.81854 D6 1.20295 -0.00012 0.00000 -0.00632 -0.00619 1.19676 D7 -0.57098 -0.00022 0.00000 -0.01545 -0.01538 -0.58636 D8 2.73576 -0.00015 0.00000 -0.01043 -0.01034 2.72541 D9 2.94066 0.00012 0.00000 0.01374 0.01373 2.95438 D10 -0.03579 0.00019 0.00000 0.01877 0.01876 -0.01703 D11 1.21642 -0.00012 0.00000 -0.01073 -0.01086 1.20556 D12 -1.76003 -0.00005 0.00000 -0.00571 -0.00583 -1.76585 D13 0.04479 -0.00009 0.00000 -0.02701 -0.02700 0.01778 D14 2.20623 -0.00006 0.00000 -0.02592 -0.02596 2.18027 D15 -2.04547 -0.00005 0.00000 -0.02601 -0.02603 -2.07151 D16 1.19808 -0.00021 0.00000 -0.02764 -0.02773 1.17035 D17 -2.11624 -0.00002 0.00000 -0.02597 -0.02593 -2.14218 D18 0.04519 0.00001 0.00000 -0.02488 -0.02489 0.02031 D19 2.07668 0.00002 0.00000 -0.02498 -0.02496 2.05172 D20 -0.96295 -0.00014 0.00000 -0.02660 -0.02666 -0.98961 D21 2.13763 -0.00008 0.00000 -0.02661 -0.02666 2.11098 D22 -1.98411 -0.00005 0.00000 -0.02552 -0.02561 -2.00973 D23 0.04737 -0.00004 0.00000 -0.02562 -0.02569 0.02169 D24 -2.99226 -0.00020 0.00000 -0.02724 -0.02738 -3.01964 D25 -0.79697 -0.00006 0.00000 -0.01565 -0.01562 -0.81259 D26 1.36447 -0.00002 0.00000 -0.01456 -0.01458 1.34989 D27 -2.88723 -0.00002 0.00000 -0.01466 -0.01465 -2.90188 D28 0.35633 -0.00018 0.00000 -0.01628 -0.01635 0.33998 D29 -1.11493 -0.00005 0.00000 -0.02401 -0.02390 -1.13883 D30 1.04651 -0.00002 0.00000 -0.02292 -0.02286 1.02365 D31 3.07800 -0.00001 0.00000 -0.02302 -0.02293 3.05507 D32 0.03837 -0.00017 0.00000 -0.02464 -0.02463 0.01374 D33 1.54493 -0.00016 0.00000 0.00154 0.00156 1.54649 D34 2.63242 -0.00012 0.00000 0.00301 0.00310 2.63552 D35 -0.02920 0.00000 0.00000 0.01452 0.01457 -0.01464 D36 1.95397 -0.00004 0.00000 0.02938 0.02946 1.98342 D37 -2.80669 -0.00001 0.00000 0.00095 0.00097 -2.80572 D38 -1.71920 0.00004 0.00000 0.00241 0.00252 -1.71668 D39 1.90236 0.00015 0.00000 0.01393 0.01398 1.91634 D40 -2.39765 0.00011 0.00000 0.02879 0.02887 -2.36878 D41 -1.04129 -0.00011 0.00000 0.02108 0.02097 -1.02032 D42 0.04621 -0.00006 0.00000 0.02254 0.02251 0.06872 D43 -2.61542 0.00005 0.00000 0.03406 0.03398 -2.58144 D44 -0.63225 0.00002 0.00000 0.04891 0.04886 -0.58338 D45 1.00091 -0.00022 0.00000 -0.02576 -0.02566 0.97525 D46 -0.59970 0.00014 0.00000 0.02425 0.02426 -0.57544 D47 2.95715 -0.00005 0.00000 -0.00445 -0.00457 2.95259 D48 1.17950 0.00010 0.00000 0.00309 0.00302 1.18252 D49 -2.75937 0.00011 0.00000 0.02311 0.02315 -2.73622 D50 0.79748 -0.00008 0.00000 -0.00560 -0.00567 0.79181 D51 -0.98018 0.00007 0.00000 0.00194 0.00192 -0.97826 D52 1.50773 0.00007 0.00000 0.02284 0.02292 1.53065 D53 -1.21860 -0.00012 0.00000 -0.00586 -0.00591 -1.22451 D54 -2.99626 0.00003 0.00000 0.00168 0.00168 -2.99457 D55 -0.99544 0.00022 0.00000 0.02772 0.02782 -0.96762 D56 -2.85010 0.00001 0.00000 0.03037 0.03040 -2.81970 D57 2.33205 -0.00003 0.00000 0.02351 0.02353 2.35558 D58 0.60506 -0.00007 0.00000 -0.01574 -0.01580 0.58926 D59 -2.70966 0.00003 0.00000 -0.01137 -0.01145 -2.72111 D60 -2.96779 0.00013 0.00000 0.01492 0.01486 -2.95293 D61 0.00067 0.00023 0.00000 0.01929 0.01921 0.01989 D62 -1.18105 -0.00004 0.00000 -0.01269 -0.01255 -1.19361 D63 1.78741 0.00005 0.00000 -0.00832 -0.00820 1.77921 D64 -3.07786 -0.00017 0.00000 0.01594 0.01590 -3.06196 D65 -1.13726 -0.00018 0.00000 0.02104 0.02089 -1.11637 D66 -0.00810 0.00020 0.00000 0.01240 0.01239 0.00429 D67 2.96909 0.00013 0.00000 0.00729 0.00726 2.97635 D68 0.81255 0.00016 0.00000 0.00229 0.00224 0.81479 D69 -2.97716 0.00010 0.00000 0.00786 0.00787 -2.96929 D70 0.00004 0.00003 0.00000 0.00275 0.00274 0.00278 D71 -2.15650 0.00006 0.00000 -0.00225 -0.00228 -2.15878 D72 -0.80271 -0.00001 0.00000 -0.00253 -0.00251 -0.80522 D73 2.17448 -0.00008 0.00000 -0.00764 -0.00764 2.16685 D74 0.01795 -0.00005 0.00000 -0.01264 -0.01266 0.00529 D75 2.71325 0.00017 0.00000 0.00026 0.00012 2.71338 D76 -1.90485 0.00008 0.00000 0.02294 0.02288 -1.88196 D77 -0.03457 0.00009 0.00000 0.02447 0.02442 -0.01015 D78 2.27638 0.00009 0.00000 0.02304 0.02298 2.29936 D79 -1.37532 0.00002 0.00000 -0.00837 -0.00844 -1.38375 D80 0.28977 -0.00006 0.00000 0.01431 0.01432 0.30409 D81 2.16004 -0.00005 0.00000 0.01583 0.01586 2.17591 D82 -1.81218 -0.00005 0.00000 0.01440 0.01442 -1.79777 D83 -1.60227 -0.00004 0.00000 0.00354 0.00357 -1.59870 D84 -2.71233 -0.00018 0.00000 -0.00129 -0.00115 -2.71348 D85 -0.03451 0.00009 0.00000 0.02430 0.02434 -0.01017 D86 1.83813 0.00001 0.00000 0.02220 0.02217 1.86030 D87 -2.35066 0.00013 0.00000 0.02723 0.02731 -2.32335 D88 2.50117 -0.00003 0.00000 -0.00214 -0.00215 2.49902 D89 1.39111 -0.00018 0.00000 -0.00696 -0.00687 1.38424 D90 -2.21425 0.00010 0.00000 0.01862 0.01862 -2.19563 D91 -0.34161 0.00001 0.00000 0.01652 0.01645 -0.32516 D92 1.75278 0.00014 0.00000 0.02156 0.02159 1.77437 D93 1.93847 -0.00007 0.00000 0.00809 0.00801 1.94648 D94 1.49783 0.00004 0.00000 0.01449 0.01451 1.51234 D95 2.34256 -0.00017 0.00000 0.00729 0.00731 2.34987 D96 -0.02009 0.00009 0.00000 0.01214 0.01215 -0.00793 D97 -2.68578 -0.00005 0.00000 -0.00622 -0.00618 -2.69196 D98 -1.21247 -0.00003 0.00000 0.00758 0.00750 -1.20497 D99 -1.65311 0.00008 0.00000 0.01398 0.01399 -1.63912 D100 -0.80838 -0.00013 0.00000 0.00678 0.00679 -0.80159 D101 3.11216 0.00013 0.00000 0.01162 0.01163 3.12380 D102 0.44647 -0.00001 0.00000 -0.00673 -0.00670 0.43977 D103 0.01479 -0.00006 0.00000 -0.00456 -0.00459 0.01020 D104 -3.11939 -0.00009 0.00000 -0.00417 -0.00419 -3.12359 D105 0.03813 -0.00006 0.00000 -0.02538 -0.02534 0.01279 D106 0.53649 0.00002 0.00000 -0.01754 -0.01745 0.51904 D107 -0.41710 0.00011 0.00000 -0.01977 -0.01961 -0.43672 D108 0.04852 -0.00014 0.00000 -0.03802 -0.03817 0.01035 D109 -1.82806 -0.00010 0.00000 -0.02699 -0.02691 -1.85498 D110 1.78918 0.00003 0.00000 -0.00613 -0.00616 1.78301 D111 0.47305 -0.00023 0.00000 -0.01818 -0.01830 0.45475 D112 0.97141 -0.00014 0.00000 -0.01033 -0.01041 0.96100 D113 0.01782 -0.00005 0.00000 -0.01257 -0.01257 0.00524 D114 0.48344 -0.00030 0.00000 -0.03082 -0.03113 0.45231 D115 -1.39314 -0.00026 0.00000 -0.01978 -0.01987 -1.41302 D116 2.22410 -0.00014 0.00000 0.00108 0.00088 2.22497 D117 0.06410 0.00004 0.00000 -0.03681 -0.03664 0.02746 D118 0.56246 0.00012 0.00000 -0.02897 -0.02875 0.53371 D119 -0.39113 0.00021 0.00000 -0.03120 -0.03092 -0.42205 D120 0.07449 -0.00004 0.00000 -0.04945 -0.04947 0.02502 D121 -1.80209 0.00000 0.00000 -0.03842 -0.03821 -1.84031 D122 1.81515 0.00012 0.00000 -0.01756 -0.01746 1.79768 D123 1.88303 -0.00005 0.00000 -0.01271 -0.01272 1.87031 D124 2.38139 0.00003 0.00000 -0.00487 -0.00483 2.37655 D125 1.42780 0.00013 0.00000 -0.00710 -0.00700 1.42080 D126 1.89342 -0.00013 0.00000 -0.02535 -0.02556 1.86786 D127 0.01684 -0.00009 0.00000 -0.01432 -0.01430 0.00254 D128 -2.64911 0.00004 0.00000 0.00654 0.00645 -2.64266 D129 -1.76632 0.00002 0.00000 0.00454 0.00460 -1.76171 D130 -1.26797 0.00011 0.00000 0.01239 0.01250 -1.25547 D131 -2.22155 0.00020 0.00000 0.01015 0.01033 -2.21122 D132 -1.75593 -0.00005 0.00000 -0.00810 -0.00823 -1.76416 D133 2.65067 -0.00001 0.00000 0.00293 0.00303 2.65370 D134 -0.01528 0.00011 0.00000 0.02379 0.02378 0.00851 D135 -0.56240 0.00007 0.00000 -0.01440 -0.01432 -0.57672 D136 -0.89687 0.00009 0.00000 0.00186 0.00198 -0.89489 D137 -2.27646 -0.00003 0.00000 -0.00755 -0.00759 -2.28405 D138 1.43589 -0.00014 0.00000 -0.02773 -0.02784 1.40805 D139 -1.95425 0.00010 0.00000 0.00263 0.00273 -1.95152 D140 1.20022 0.00007 0.00000 0.00014 0.00021 1.20044 D141 -1.86809 0.00001 0.00000 -0.01171 -0.01173 -1.87982 D142 1.28639 -0.00003 0.00000 -0.01420 -0.01425 1.27214 D143 -1.53369 0.00007 0.00000 0.01076 0.01075 -1.52294 D144 1.62078 0.00004 0.00000 0.00826 0.00824 1.62902 D145 -2.36174 0.00003 0.00000 0.00350 0.00365 -2.35809 D146 0.79274 -0.00001 0.00000 0.00101 0.00113 0.79387 D147 -0.00840 0.00005 0.00000 0.01209 0.01203 0.00364 D148 -3.13710 0.00001 0.00000 0.00959 0.00952 -3.12759 D149 2.69225 -0.00005 0.00000 -0.00939 -0.00938 2.68287 D150 -0.43646 -0.00009 0.00000 -0.01189 -0.01190 -0.44835 D151 -0.00427 0.00001 0.00000 -0.00439 -0.00435 -0.00862 D152 3.12715 0.00004 0.00000 -0.00244 -0.00238 3.12477 Item Value Threshold Converged? Maximum Force 0.000916 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.051152 0.001800 NO RMS Displacement 0.012574 0.001200 NO Predicted change in Energy=-1.229386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410174 -1.363700 0.177547 2 6 0 0.977832 -0.735936 1.458689 3 6 0 0.988978 0.786660 1.424823 4 6 0 1.406933 1.349970 0.109663 5 6 0 2.343690 0.673028 -0.667663 6 6 0 2.346951 -0.723563 -0.630528 7 1 0 -0.020827 1.183618 1.711825 8 1 0 -0.043729 -1.104949 1.742197 9 1 0 1.679111 -1.092061 2.264485 10 1 0 1.256284 2.433103 -0.028288 11 1 0 2.953120 1.210610 -1.409929 12 1 0 2.960997 -1.296987 -1.341552 13 1 0 1.267276 -2.453787 0.096531 14 1 0 1.713063 1.166860 2.199088 15 6 0 0.013456 1.079195 -2.334383 16 6 0 -0.350042 0.664403 -0.951273 17 6 0 -0.341026 -0.743900 -0.927603 18 6 0 0.031685 -1.199726 -2.295686 19 8 0 0.244159 -0.072163 -3.113286 20 1 0 -0.956056 1.315814 -0.316823 21 1 0 -0.944309 -1.381668 -0.276572 22 8 0 0.174572 -2.287861 -2.829831 23 8 0 0.137886 2.150577 -2.905792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490748 0.000000 3 C 2.521339 1.523014 0.000000 4 C 2.714521 2.520913 1.490520 0.000000 5 C 2.394597 2.893461 2.495327 1.392839 0.000000 6 C 1.392951 2.497893 2.889521 2.393963 1.397088 7 H 3.300091 2.178551 1.122341 2.152462 3.393170 8 H 2.151491 1.122557 2.178393 3.285760 3.829934 9 H 2.121656 1.126021 2.170462 3.268157 3.486358 10 H 3.805491 3.511615 2.212184 1.102226 2.165437 11 H 3.395266 3.989959 3.474681 2.172389 1.100617 12 H 2.171903 3.476933 3.985382 3.395220 2.171670 13 H 1.102394 2.211394 3.513162 3.806343 3.394058 14 H 3.253015 2.170113 1.126205 2.119656 2.976546 15 C 3.772049 4.314176 3.894721 2.826386 2.893599 16 C 2.913039 3.087412 2.730156 2.163920 2.708634 17 C 2.161530 2.726507 3.105710 2.918146 3.046794 18 C 2.836195 3.899439 4.324850 3.765364 3.391612 19 O 3.722532 4.677801 4.678330 3.709705 3.308234 20 H 3.608772 3.331973 2.663924 2.401410 3.380027 21 H 2.397945 2.668844 3.366599 3.624826 3.896879 22 O 3.380105 4.630885 5.312063 4.836647 4.259918 23 O 4.845188 5.299638 4.619400 3.368148 3.472455 6 7 8 9 10 6 C 0.000000 7 H 3.838011 0.000000 8 H 3.389784 2.288883 0.000000 9 H 2.993810 2.893775 1.800313 0.000000 10 H 3.393639 2.494036 4.164428 4.226389 0.000000 11 H 2.171619 4.311662 4.927354 4.519591 2.506526 12 H 1.100646 4.936373 4.309845 3.832587 4.306307 13 H 2.165176 4.183192 2.499263 2.593054 4.888496 14 H 3.461538 1.801132 2.907952 2.260122 2.602541 15 C 3.405622 4.047701 4.625177 5.351480 2.948858 16 C 3.050098 2.733141 3.237162 4.188523 2.561344 17 C 2.704421 3.283966 2.710457 3.793626 3.667903 18 C 2.891356 4.662964 4.039699 4.849820 4.454008 19 O 3.318154 4.992886 4.972449 5.658595 4.100972 20 H 3.894525 2.237754 3.306357 4.405123 2.495202 21 H 3.375023 3.374498 2.227790 3.663765 4.410978 22 O 3.464563 5.719789 4.727618 5.444780 5.595199 23 O 4.279892 4.720444 5.677609 6.294588 3.100108 11 12 13 14 15 11 H 0.000000 12 H 2.508542 0.000000 13 H 4.305728 2.504987 0.000000 14 H 3.816367 4.490436 4.210530 0.000000 15 C 3.084397 3.914071 4.468038 4.842387 0.000000 16 C 3.379287 3.868119 3.665612 3.799163 1.489018 17 C 3.860589 3.373517 2.561093 4.200772 2.329884 18 C 3.889610 3.082320 2.970193 5.350772 2.279323 19 O 3.447521 3.467051 4.125751 5.649264 1.409092 20 H 4.060493 4.818724 4.395902 3.670993 2.250886 21 H 4.816052 4.048798 2.485911 4.436836 3.347797 22 O 4.687830 3.310736 3.128118 6.292224 3.407124 23 O 3.323655 4.722552 5.611562 5.432190 1.220595 16 17 18 19 20 16 C 0.000000 17 C 1.408530 0.000000 18 C 2.329837 1.489410 0.000000 19 O 2.360065 2.360271 1.408905 0.000000 20 H 1.092756 2.234666 3.349548 3.344728 0.000000 21 H 2.234900 1.092950 2.249997 3.342784 2.697807 22 O 3.538370 2.503623 1.220559 2.234839 4.536518 23 O 2.503384 3.538444 3.407058 2.234933 2.931945 21 22 23 21 H 0.000000 22 O 2.931247 0.000000 23 O 4.534391 4.439240 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307981 -1.359988 0.286121 2 6 0 -2.400347 -0.753913 -0.527353 3 6 0 -2.403518 0.768922 -0.504256 4 6 0 -1.299207 1.354433 0.307733 5 6 0 -0.842826 0.685502 1.440979 6 6 0 -0.849929 -0.711530 1.430676 7 1 0 -2.365812 1.168022 -1.552562 8 1 0 -2.339629 -1.120457 -1.586642 9 1 0 -3.378494 -1.131040 -0.116345 10 1 0 -1.143449 2.441174 0.209575 11 1 0 -0.341891 1.232678 2.254010 12 1 0 -0.356896 -1.275760 2.236892 13 1 0 -1.163311 -2.447157 0.174737 14 1 0 -3.374311 1.128395 -0.060772 15 6 0 1.464575 1.141982 -0.244382 16 6 0 0.275528 0.703215 -1.025936 17 6 0 0.279631 -0.705309 -1.026548 18 6 0 1.469693 -1.137334 -0.242042 19 8 0 2.154912 0.004227 0.218748 20 1 0 -0.149013 1.346840 -1.800292 21 1 0 -0.134587 -1.350924 -1.805100 22 8 0 1.954165 -2.215956 0.060656 23 8 0 1.945134 2.223272 0.055164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577890 0.8579793 0.6508775 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6120315889 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514983516711E-01 A.U. after 18 cycles Convg = 0.8426D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032489 -0.000020836 0.000184949 2 6 -0.000091731 -0.000056008 -0.000095244 3 6 0.000027464 -0.000023881 -0.000018472 4 6 -0.000108969 0.000016902 0.000124291 5 6 0.000130844 0.000113169 -0.000079663 6 6 0.000049438 -0.000219096 -0.000087224 7 1 -0.000014283 -0.000022464 -0.000058617 8 1 0.000009551 0.000008757 0.000014925 9 1 0.000095528 0.000066076 -0.000062562 10 1 -0.000042626 0.000072281 0.000043414 11 1 -0.000003222 0.000016232 -0.000012559 12 1 0.000014815 0.000002533 -0.000021498 13 1 -0.000050699 0.000006876 0.000013164 14 1 -0.000053140 -0.000011127 0.000041771 15 6 0.000050608 -0.000022512 -0.000031210 16 6 0.000065550 -0.000140701 -0.000093213 17 6 -0.000096040 0.000134809 0.000015580 18 6 0.000012568 0.000029808 -0.000005590 19 8 -0.000017992 0.000021145 0.000012484 20 1 -0.000022411 0.000052107 0.000033159 21 1 0.000020129 -0.000010781 0.000062330 22 8 -0.000010590 0.000021768 0.000005259 23 8 0.000002720 -0.000035060 0.000014526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219096 RMS 0.000065568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000153929 RMS 0.000020904 Search for a saddle point. Step number 6 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03772 0.00007 0.00218 0.00482 0.00512 Eigenvalues --- 0.00591 0.00668 0.00797 0.00819 0.00940 Eigenvalues --- 0.01030 0.01351 0.01407 0.01437 0.01675 Eigenvalues --- 0.01714 0.01742 0.02060 0.02101 0.02265 Eigenvalues --- 0.02361 0.02462 0.02579 0.02599 0.02673 Eigenvalues --- 0.03408 0.03663 0.03706 0.04747 0.05002 Eigenvalues --- 0.05192 0.05532 0.05774 0.07082 0.08951 Eigenvalues --- 0.09697 0.10337 0.13321 0.15443 0.20263 Eigenvalues --- 0.21095 0.25007 0.26410 0.26940 0.27961 Eigenvalues --- 0.28856 0.31441 0.31525 0.32897 0.33607 Eigenvalues --- 0.34237 0.34772 0.35018 0.35265 0.35948 Eigenvalues --- 0.38271 0.38826 0.41038 0.42791 0.53038 Eigenvalues --- 0.64555 1.17533 1.18266 Eigenvectors required to have negative eigenvalues: R17 R4 R24 R25 R9 1 -0.35463 -0.34921 -0.21269 -0.21158 -0.16675 R18 R5 D1 D7 D58 1 -0.16127 -0.14144 0.13327 -0.12712 0.12344 RFO step: Lambda0=3.142870321D-08 Lambda=-5.52822027D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02965078 RMS(Int)= 0.00100166 Iteration 2 RMS(Cart)= 0.00091099 RMS(Int)= 0.00040751 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00040751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81711 -0.00005 0.00000 -0.00235 -0.00238 2.81473 R2 2.63230 0.00006 0.00000 -0.00036 -0.00034 2.63196 R3 2.08322 -0.00002 0.00000 -0.00060 -0.00034 2.08288 R4 4.08470 0.00003 0.00000 0.01449 0.01441 4.09911 R5 4.53146 0.00001 0.00000 0.01351 0.01403 4.54549 R6 2.87808 -0.00003 0.00000 -0.00072 -0.00062 2.87746 R7 2.12133 -0.00001 0.00000 -0.00091 -0.00091 2.12041 R8 2.12787 -0.00001 0.00000 0.00077 0.00077 2.12864 R9 5.15235 -0.00003 0.00000 0.01338 0.01223 5.16458 R10 5.04338 -0.00003 0.00000 -0.02032 -0.02060 5.02279 R11 2.81667 -0.00002 0.00000 0.00019 0.00019 2.81686 R12 2.12092 -0.00001 0.00000 0.00091 0.00091 2.12183 R13 2.12822 -0.00001 0.00000 -0.00104 -0.00104 2.12718 R14 5.03409 -0.00002 0.00000 0.00348 0.00306 5.03714 R15 2.63208 0.00011 0.00000 0.00210 0.00225 2.63433 R16 2.08291 0.00005 0.00000 0.00126 0.00157 2.08447 R17 4.08922 -0.00001 0.00000 -0.01576 -0.01593 4.07329 R18 4.53801 -0.00001 0.00000 -0.01649 -0.01596 4.52205 R19 2.64011 0.00015 0.00000 0.00160 0.00178 2.64189 R20 2.07986 0.00001 0.00000 0.00006 0.00006 2.07992 R21 5.11858 0.00003 0.00000 -0.01350 -0.01321 5.10537 R22 2.07992 0.00002 0.00000 -0.00009 -0.00009 2.07983 R23 5.11061 0.00003 0.00000 0.01925 0.01961 5.13022 R24 4.84024 0.00002 0.00000 -0.00212 -0.00205 4.83819 R25 4.83977 0.00002 0.00000 0.00455 0.00445 4.84421 R26 2.81384 0.00001 0.00000 0.00231 0.00228 2.81611 R27 2.66280 -0.00005 0.00000 -0.00161 -0.00132 2.66148 R28 2.30659 -0.00004 0.00000 -0.00030 -0.00030 2.30629 R29 2.66174 -0.00006 0.00000 0.00000 -0.00058 2.66116 R30 2.06501 0.00005 0.00000 0.00177 0.00204 2.06705 R31 2.81458 -0.00001 0.00000 -0.00142 -0.00157 2.81300 R32 2.06538 0.00002 0.00000 -0.00096 -0.00080 2.06458 R33 2.66244 -0.00002 0.00000 0.00054 0.00076 2.66320 R34 2.30652 -0.00002 0.00000 0.00004 0.00004 2.30656 A1 2.09447 0.00002 0.00000 -0.00579 -0.00571 2.08876 A2 2.02859 0.00001 0.00000 0.00222 0.00217 2.03076 A3 2.09320 -0.00002 0.00000 0.00353 0.00365 2.09685 A4 2.15784 -0.00001 0.00000 0.00375 0.00352 2.16136 A5 1.42164 0.00000 0.00000 0.00952 0.00948 1.43112 A6 1.98205 0.00003 0.00000 0.00103 0.00007 1.98212 A7 1.92042 0.00000 0.00000 0.00371 0.00313 1.92355 A8 1.87674 -0.00002 0.00000 -0.00641 -0.00534 1.87140 A9 1.91868 -0.00003 0.00000 -0.00021 0.00053 1.91921 A10 1.90449 0.00000 0.00000 -0.00238 -0.00155 1.90294 A11 1.55779 -0.00001 0.00000 -0.03472 -0.03524 1.52256 A12 1.80565 -0.00001 0.00000 -0.05337 -0.05406 1.75159 A13 1.85674 0.00001 0.00000 0.00429 0.00319 1.85993 A14 1.34886 0.00000 0.00000 0.03611 0.03589 1.38475 A15 0.96339 -0.00001 0.00000 0.02631 0.02725 0.99063 A16 2.75620 0.00000 0.00000 0.01520 0.01308 2.76928 A17 2.56314 0.00000 0.00000 0.05783 0.05757 2.62071 A18 1.98176 0.00002 0.00000 0.00055 -0.00035 1.98142 A19 1.91912 -0.00001 0.00000 -0.00164 -0.00070 1.91842 A20 1.90384 0.00000 0.00000 -0.00008 -0.00008 1.90376 A21 1.78010 0.00001 0.00000 0.05526 0.05472 1.83482 A22 1.92224 -0.00001 0.00000 -0.00501 -0.00565 1.91659 A23 1.87417 0.00000 0.00000 0.00786 0.00885 1.88302 A24 1.85799 0.00001 0.00000 -0.00156 -0.00193 1.85607 A25 0.97641 -0.00002 0.00000 -0.03505 -0.03402 0.94240 A26 2.59032 0.00000 0.00000 -0.05849 -0.05810 2.53222 A27 2.09132 0.00000 0.00000 0.00731 0.00730 2.09862 A28 2.03028 0.00001 0.00000 -0.00601 -0.00594 2.02435 A29 1.65609 0.00000 0.00000 -0.00625 -0.00681 1.64928 A30 2.09402 0.00000 0.00000 -0.00117 -0.00110 2.09292 A31 2.16008 0.00000 0.00000 -0.00003 -0.00027 2.15981 A32 1.42757 -0.00001 0.00000 -0.00963 -0.00948 1.41809 A33 2.06301 -0.00003 0.00000 0.00115 0.00082 2.06383 A34 2.10760 0.00001 0.00000 -0.00181 -0.00165 2.10595 A35 2.10006 0.00002 0.00000 0.00010 0.00024 2.10030 A36 1.57272 -0.00002 0.00000 0.00128 0.00100 1.57372 A37 2.07329 0.00000 0.00000 -0.00278 -0.00253 2.07076 A38 2.06376 -0.00004 0.00000 -0.00182 -0.00214 2.06163 A39 2.10660 0.00003 0.00000 0.00254 0.00266 2.10925 A40 2.10010 0.00001 0.00000 -0.00007 0.00010 2.10020 A41 1.57307 -0.00003 0.00000 -0.00138 -0.00167 1.57141 A42 2.07102 0.00001 0.00000 0.00540 0.00559 2.07661 A43 1.90266 0.00001 0.00000 0.00017 -0.00001 1.90266 A44 2.35215 0.00000 0.00000 -0.00070 -0.00061 2.35154 A45 2.02834 -0.00001 0.00000 0.00052 0.00061 2.02894 A46 1.74056 0.00000 0.00000 0.01846 0.01863 1.75919 A47 1.87898 0.00002 0.00000 -0.00473 -0.00519 1.87379 A48 0.84515 0.00002 0.00000 0.00190 0.00197 0.84712 A49 1.42386 -0.00003 0.00000 0.00067 0.00096 1.42482 A50 1.56586 0.00002 0.00000 0.01124 0.01115 1.57701 A51 2.08155 0.00001 0.00000 -0.00150 -0.00165 2.07990 A52 1.56006 0.00000 0.00000 0.03088 0.03119 1.59125 A53 2.31904 0.00003 0.00000 -0.00410 -0.00498 2.31406 A54 1.29422 -0.00002 0.00000 -0.01565 -0.01525 1.27897 A55 1.86771 0.00000 0.00000 -0.00075 -0.00076 1.86695 A56 2.10438 0.00001 0.00000 -0.00422 -0.00411 2.10027 A57 2.20162 -0.00002 0.00000 -0.00034 -0.00050 2.20113 A58 1.87598 0.00002 0.00000 0.00551 0.00494 1.88092 A59 1.75091 0.00000 0.00000 -0.02096 -0.02091 1.72999 A60 0.95582 0.00001 0.00000 -0.00553 -0.00541 0.95041 A61 0.86085 -0.00001 0.00000 -0.00172 -0.00157 0.85928 A62 1.58568 0.00001 0.00000 0.02286 0.02232 1.60800 A63 2.32372 -0.00001 0.00000 -0.02109 -0.02122 2.30250 A64 0.84589 0.00000 0.00000 -0.00161 -0.00156 0.84434 A65 1.57149 0.00003 0.00000 -0.01073 -0.01086 1.56063 A66 1.42476 -0.00002 0.00000 -0.00327 -0.00293 1.42183 A67 2.08011 0.00000 0.00000 0.00031 0.00010 2.08020 A68 2.31620 0.00001 0.00000 0.00516 0.00426 2.32046 A69 1.57663 0.00001 0.00000 -0.03140 -0.03137 1.54526 A70 1.28580 -0.00001 0.00000 0.01317 0.01345 1.29924 A71 1.86728 -0.00001 0.00000 0.00021 0.00063 1.86792 A72 2.20175 -0.00001 0.00000 0.00117 0.00118 2.20292 A73 2.10213 0.00002 0.00000 0.00544 0.00499 2.10712 A74 1.90270 0.00001 0.00000 0.00061 0.00025 1.90295 A75 2.35197 0.00000 0.00000 0.00012 0.00031 2.35227 A76 2.02848 -0.00001 0.00000 -0.00074 -0.00056 2.02792 A77 1.88437 -0.00001 0.00000 -0.00022 -0.00014 1.88423 A78 1.42656 -0.00001 0.00000 -0.01538 -0.01587 1.41069 D1 0.54894 0.00001 0.00000 0.05505 0.05501 0.60394 D2 2.70795 0.00000 0.00000 0.05838 0.05816 2.76611 D3 -1.55993 0.00000 0.00000 0.06185 0.06061 -1.49933 D4 -2.97755 0.00003 0.00000 0.05581 0.05619 -2.92136 D5 -0.81854 0.00002 0.00000 0.05914 0.05935 -0.75919 D6 1.19676 0.00002 0.00000 0.06262 0.06180 1.25856 D7 -0.58636 0.00002 0.00000 -0.00314 -0.00293 -0.58930 D8 2.72541 0.00001 0.00000 -0.00741 -0.00707 2.71834 D9 2.95438 -0.00001 0.00000 -0.00354 -0.00373 2.95065 D10 -0.01703 -0.00001 0.00000 -0.00781 -0.00787 -0.02490 D11 1.20556 0.00002 0.00000 -0.02219 -0.02239 1.18316 D12 -1.76585 0.00001 0.00000 -0.02646 -0.02654 -1.79239 D13 0.01778 0.00000 0.00000 -0.07575 -0.07580 -0.05802 D14 2.18027 -0.00001 0.00000 -0.08318 -0.08400 2.09627 D15 -2.07151 -0.00001 0.00000 -0.08603 -0.08677 -2.15827 D16 1.17035 0.00001 0.00000 -0.06217 -0.06283 1.10753 D17 -2.14218 0.00000 0.00000 -0.08121 -0.08037 -2.22254 D18 0.02031 -0.00002 0.00000 -0.08864 -0.08856 -0.06826 D19 2.05172 -0.00002 0.00000 -0.09149 -0.09133 1.96039 D20 -0.98961 0.00000 0.00000 -0.06763 -0.06739 -1.05700 D21 2.11098 0.00000 0.00000 -0.08489 -0.08361 2.02736 D22 -2.00973 -0.00001 0.00000 -0.09232 -0.09181 -2.10153 D23 0.02169 -0.00001 0.00000 -0.09516 -0.09457 -0.07289 D24 -3.01964 0.00001 0.00000 -0.07131 -0.07063 -3.09027 D25 -0.81259 0.00000 0.00000 -0.05567 -0.05541 -0.86799 D26 1.34989 -0.00002 0.00000 -0.06310 -0.06360 1.28629 D27 -2.90188 -0.00002 0.00000 -0.06595 -0.06637 -2.96825 D28 0.33998 0.00000 0.00000 -0.04209 -0.04243 0.29755 D29 -1.13883 -0.00002 0.00000 -0.06801 -0.06736 -1.20619 D30 1.02365 -0.00003 0.00000 -0.07544 -0.07556 0.94810 D31 3.05507 -0.00003 0.00000 -0.07828 -0.07833 2.97674 D32 0.01374 -0.00001 0.00000 -0.05443 -0.05439 -0.04064 D33 1.54649 0.00004 0.00000 0.03090 0.03064 1.57713 D34 2.63552 0.00004 0.00000 0.03262 0.03231 2.66784 D35 -0.01464 0.00001 0.00000 0.06031 0.06008 0.04545 D36 1.98342 0.00001 0.00000 0.07497 0.07420 2.05762 D37 -2.80572 0.00002 0.00000 0.03565 0.03540 -2.77032 D38 -1.71668 0.00001 0.00000 0.03738 0.03707 -1.67961 D39 1.91634 -0.00001 0.00000 0.06507 0.06484 1.98119 D40 -2.36878 -0.00002 0.00000 0.07972 0.07895 -2.28983 D41 -1.02032 0.00004 0.00000 0.14112 0.14186 -0.87846 D42 0.06872 0.00003 0.00000 0.14285 0.14353 0.21225 D43 -2.58144 0.00001 0.00000 0.17054 0.17130 -2.41014 D44 -0.58338 0.00001 0.00000 0.18519 0.18541 -0.39797 D45 0.97525 0.00002 0.00000 -0.02424 -0.02427 0.95097 D46 -0.57544 0.00000 0.00000 0.05686 0.05705 -0.51839 D47 2.95259 -0.00001 0.00000 0.05689 0.05668 3.00927 D48 1.18252 -0.00002 0.00000 0.05385 0.05384 1.23636 D49 -2.73622 0.00001 0.00000 0.06246 0.06255 -2.67367 D50 0.79181 0.00000 0.00000 0.06250 0.06218 0.85399 D51 -0.97826 0.00000 0.00000 0.05946 0.05933 -0.91892 D52 1.53065 0.00001 0.00000 0.06255 0.06290 1.59355 D53 -1.22451 0.00000 0.00000 0.06259 0.06253 -1.16198 D54 -2.99457 -0.00001 0.00000 0.05955 0.05969 -2.93488 D55 -0.96762 0.00000 0.00000 0.05037 0.05099 -0.91663 D56 -2.81970 0.00002 0.00000 0.08874 0.09014 -2.72957 D57 2.35558 0.00003 0.00000 0.07645 0.07540 2.43098 D58 0.58926 -0.00001 0.00000 -0.00548 -0.00583 0.58344 D59 -2.72111 -0.00001 0.00000 -0.00925 -0.00967 -2.73078 D60 -2.95293 0.00000 0.00000 -0.00648 -0.00641 -2.95934 D61 0.01989 0.00000 0.00000 -0.01026 -0.01026 0.00963 D62 -1.19361 -0.00001 0.00000 -0.02091 -0.02069 -1.21429 D63 1.77921 -0.00002 0.00000 -0.02468 -0.02454 1.75467 D64 -3.06196 0.00003 0.00000 0.02968 0.02991 -3.03205 D65 -1.11637 0.00003 0.00000 0.03496 0.03508 -1.08129 D66 0.00429 -0.00001 0.00000 -0.02056 -0.02051 -0.01623 D67 2.97635 -0.00001 0.00000 -0.01603 -0.01613 2.96022 D68 0.81479 -0.00001 0.00000 -0.02165 -0.02184 0.79295 D69 -2.96929 0.00000 0.00000 -0.01661 -0.01649 -2.98577 D70 0.00278 0.00000 0.00000 -0.01209 -0.01211 -0.00933 D71 -2.15878 0.00000 0.00000 -0.01770 -0.01782 -2.17660 D72 -0.80522 0.00000 0.00000 -0.01907 -0.01879 -0.82401 D73 2.16685 0.00000 0.00000 -0.01454 -0.01441 2.15244 D74 0.00529 0.00000 0.00000 -0.02016 -0.02012 -0.01483 D75 2.71338 -0.00002 0.00000 0.00029 0.00018 2.71356 D76 -1.88196 0.00000 0.00000 0.04121 0.04127 -1.84069 D77 -0.01015 0.00000 0.00000 0.03867 0.03874 0.02859 D78 2.29936 0.00000 0.00000 0.04595 0.04574 2.34510 D79 -1.38375 -0.00001 0.00000 0.00018 0.00016 -1.38360 D80 0.30409 0.00001 0.00000 0.04111 0.04125 0.34534 D81 2.17591 0.00001 0.00000 0.03856 0.03872 2.21462 D82 -1.79777 0.00001 0.00000 0.04585 0.04572 -1.75205 D83 -1.59870 0.00001 0.00000 0.00315 0.00335 -1.59535 D84 -2.71348 0.00003 0.00000 0.00142 0.00149 -2.71199 D85 -0.01017 0.00000 0.00000 0.03879 0.03862 0.02846 D86 1.86030 -0.00001 0.00000 0.04080 0.04112 1.90142 D87 -2.32335 0.00000 0.00000 0.04530 0.04526 -2.27809 D88 2.49902 0.00001 0.00000 0.00206 0.00217 2.50120 D89 1.38424 0.00002 0.00000 0.00033 0.00032 1.38456 D90 -2.19563 0.00000 0.00000 0.03770 0.03745 -2.15818 D91 -0.32516 -0.00001 0.00000 0.03971 0.03994 -0.28522 D92 1.77437 -0.00001 0.00000 0.04421 0.04408 1.81845 D93 1.94648 0.00002 0.00000 0.00955 0.00929 1.95577 D94 1.51234 0.00001 0.00000 0.01980 0.01992 1.53226 D95 2.34987 0.00003 0.00000 0.01596 0.01573 2.36559 D96 -0.00793 0.00000 0.00000 0.00757 0.00770 -0.00024 D97 -2.69196 0.00001 0.00000 0.01776 0.01791 -2.67405 D98 -1.20497 0.00001 0.00000 0.00818 0.00790 -1.19707 D99 -1.63912 0.00000 0.00000 0.01842 0.01853 -1.62058 D100 -0.80159 0.00002 0.00000 0.01458 0.01434 -0.78725 D101 3.12380 -0.00001 0.00000 0.00620 0.00631 3.13011 D102 0.43977 0.00000 0.00000 0.01639 0.01652 0.45630 D103 0.01020 0.00000 0.00000 -0.00274 -0.00296 0.00725 D104 -3.12359 0.00001 0.00000 -0.00164 -0.00185 -3.12544 D105 0.01279 -0.00001 0.00000 -0.04883 -0.04882 -0.03602 D106 0.51904 -0.00002 0.00000 -0.04026 -0.04036 0.47868 D107 -0.43672 -0.00003 0.00000 -0.03432 -0.03402 -0.47073 D108 0.01035 0.00000 0.00000 -0.07094 -0.07087 -0.06052 D109 -1.85498 -0.00001 0.00000 -0.02757 -0.02754 -1.88252 D110 1.78301 -0.00001 0.00000 -0.04309 -0.04314 1.73987 D111 0.45475 0.00002 0.00000 -0.03451 -0.03477 0.41998 D112 0.96100 0.00001 0.00000 -0.02594 -0.02631 0.93469 D113 0.00524 0.00000 0.00000 -0.01999 -0.01997 -0.01472 D114 0.45231 0.00003 0.00000 -0.05662 -0.05682 0.39549 D115 -1.41302 0.00002 0.00000 -0.01324 -0.01349 -1.42651 D116 2.22497 0.00001 0.00000 -0.02877 -0.02909 2.19588 D117 0.02746 -0.00002 0.00000 -0.07288 -0.07288 -0.04542 D118 0.53371 -0.00003 0.00000 -0.06431 -0.06442 0.46929 D119 -0.42205 -0.00004 0.00000 -0.05836 -0.05808 -0.48012 D120 0.02502 -0.00001 0.00000 -0.09499 -0.09493 -0.06991 D121 -1.84031 -0.00003 0.00000 -0.05162 -0.05160 -1.89191 D122 1.79768 -0.00003 0.00000 -0.06714 -0.06720 1.73048 D123 1.87031 0.00000 0.00000 -0.03028 -0.03028 1.84003 D124 2.37655 -0.00001 0.00000 -0.02171 -0.02182 2.35473 D125 1.42080 -0.00002 0.00000 -0.01576 -0.01548 1.40532 D126 1.86786 0.00001 0.00000 -0.05239 -0.05233 1.81553 D127 0.00254 0.00000 0.00000 -0.00901 -0.00901 -0.00646 D128 -2.64266 -0.00001 0.00000 -0.02454 -0.02461 -2.66726 D129 -1.76171 0.00000 0.00000 -0.04253 -0.04248 -1.80420 D130 -1.25547 -0.00001 0.00000 -0.03396 -0.03403 -1.28950 D131 -2.21122 -0.00002 0.00000 -0.02801 -0.02768 -2.23891 D132 -1.76416 0.00001 0.00000 -0.06464 -0.06453 -1.82870 D133 2.65370 0.00000 0.00000 -0.02126 -0.02121 2.63249 D134 0.00851 -0.00001 0.00000 -0.03679 -0.03681 -0.02830 D135 -0.57672 -0.00002 0.00000 -0.03370 -0.03360 -0.61032 D136 -0.89489 -0.00001 0.00000 -0.00150 -0.00112 -0.89601 D137 -2.28405 0.00000 0.00000 -0.03086 -0.03113 -2.31517 D138 1.40805 0.00001 0.00000 -0.01817 -0.01846 1.38959 D139 -1.95152 -0.00001 0.00000 0.01002 0.01029 -1.94124 D140 1.20044 -0.00001 0.00000 0.01051 0.01064 1.21108 D141 -1.87982 0.00001 0.00000 -0.01383 -0.01318 -1.89300 D142 1.27214 0.00001 0.00000 -0.01334 -0.01283 1.25932 D143 -1.52294 -0.00001 0.00000 0.02008 0.02005 -1.50289 D144 1.62902 -0.00001 0.00000 0.02057 0.02041 1.64943 D145 -2.35809 -0.00001 0.00000 0.01578 0.01599 -2.34210 D146 0.79387 0.00000 0.00000 0.01627 0.01635 0.81022 D147 0.00364 0.00001 0.00000 0.00767 0.00753 0.01117 D148 -3.12759 0.00001 0.00000 0.00816 0.00789 -3.11970 D149 2.68287 0.00000 0.00000 0.02078 0.02089 2.70376 D150 -0.44835 0.00001 0.00000 0.02127 0.02125 -0.42711 D151 -0.00862 -0.00001 0.00000 -0.00290 -0.00268 -0.01129 D152 3.12477 -0.00001 0.00000 -0.00328 -0.00295 3.12182 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.163280 0.001800 NO RMS Displacement 0.029791 0.001200 NO Predicted change in Energy=-3.970842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415358 -1.364623 0.161921 2 6 0 1.007047 -0.752248 1.456857 3 6 0 0.958301 0.769264 1.422233 4 6 0 1.404177 1.349480 0.123582 5 6 0 2.347745 0.682580 -0.656315 6 6 0 2.347009 -0.715399 -0.644520 7 1 0 -0.079772 1.124242 1.661253 8 1 0 0.013676 -1.160047 1.782377 9 1 0 1.757371 -1.078167 2.231217 10 1 0 1.263486 2.437246 0.006513 11 1 0 2.963402 1.232072 -1.384634 12 1 0 2.955314 -1.277676 -1.369180 13 1 0 1.261210 -2.451652 0.064568 14 1 0 1.626659 1.177274 2.230887 15 6 0 0.041536 1.069864 -2.353326 16 6 0 -0.336430 0.689305 -0.962973 17 6 0 -0.354521 -0.717901 -0.912558 18 6 0 0.002849 -1.207329 -2.272192 19 8 0 0.243383 -0.100352 -3.110575 20 1 0 -0.941308 1.364209 -0.350516 21 1 0 -0.956234 -1.332016 -0.238450 22 8 0 0.115585 -2.308011 -2.787565 23 8 0 0.194336 2.127425 -2.942967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489490 0.000000 3 C 2.520072 1.522687 0.000000 4 C 2.714397 2.520436 1.490620 0.000000 5 C 2.393720 2.884735 2.501685 1.394029 0.000000 6 C 1.392772 2.492517 2.899000 2.396381 1.398029 7 H 3.267700 2.178112 1.122825 2.148783 3.385118 8 H 2.152311 1.122074 2.178133 3.314034 3.845825 9 H 2.116841 1.126428 2.169325 3.234245 3.433163 10 H 3.808074 3.513137 2.208973 1.103056 2.166521 11 H 3.395747 3.979814 3.480391 2.172483 1.100647 12 H 2.173314 3.472506 3.996249 3.396515 2.172537 13 H 1.102212 2.211569 3.508463 3.804278 3.394649 14 H 3.284283 2.169354 1.125653 2.126002 3.016724 15 C 3.760397 4.332413 3.896879 2.840784 2.889366 16 C 2.924511 3.120670 2.715129 2.155492 2.701643 17 C 2.169153 2.732979 3.063725 2.905283 3.054382 18 C 2.818658 3.888615 4.297510 3.773690 3.417800 19 O 3.698802 4.676493 4.670512 3.729508 3.326366 20 H 3.641839 3.397363 2.665542 2.392966 3.372833 21 H 2.405370 2.657945 3.292216 3.590686 3.892234 22 O 3.358401 4.607627 5.282253 4.848968 4.297488 23 O 4.829661 5.320852 4.634998 3.387128 3.457387 6 7 8 9 10 6 C 0.000000 7 H 3.819704 0.000000 8 H 3.395878 2.289407 0.000000 9 H 2.957893 2.924134 1.802396 0.000000 10 H 3.396622 2.503294 4.201932 4.189434 0.000000 11 H 2.172638 4.306966 4.945005 4.457139 2.505484 12 H 1.100600 4.915738 4.312700 3.799701 4.307604 13 H 2.167104 4.139403 2.485046 2.612853 4.889243 14 H 3.516971 1.799778 2.875056 2.259226 2.582104 15 C 3.379703 4.016780 4.698651 5.345667 2.988601 16 C 3.045562 2.672378 3.328607 4.208420 2.560260 17 C 2.714796 3.177024 2.755674 3.804365 3.663002 18 C 2.895929 4.573297 4.054860 4.834845 4.479356 19 O 3.299235 4.937044 5.011656 5.637643 4.146836 20 H 3.901825 2.201601 3.439927 4.462445 2.477902 21 H 3.384749 3.226494 2.248119 3.677954 4.381152 22 O 3.479700 5.622323 4.713022 5.421822 5.625124 23 O 4.242465 4.720207 5.759252 6.284192 3.152539 11 12 13 14 15 11 H 0.000000 12 H 2.509808 0.000000 13 H 4.308999 2.510745 0.000000 14 H 3.855110 4.555500 4.242122 0.000000 15 C 3.082528 3.869055 4.442398 4.851717 0.000000 16 C 3.370650 3.856111 3.670682 3.780551 1.490224 17 C 3.877353 3.387751 2.563447 4.171092 2.329974 18 C 3.937425 3.088273 2.931257 5.347973 2.278967 19 O 3.486076 3.431197 4.079966 5.663655 1.408394 20 H 4.041488 4.816730 4.425401 3.645962 2.250304 21 H 4.822015 4.072064 2.502492 4.366405 3.352204 22 O 4.755047 3.337285 3.076972 6.294078 3.406477 23 O 3.301180 4.657737 5.581347 5.451889 1.220434 16 17 18 19 20 16 C 0.000000 17 C 1.408224 0.000000 18 C 2.329461 1.488577 0.000000 19 O 2.360495 2.360113 1.409305 0.000000 20 H 1.093835 2.235036 3.346204 3.341609 0.000000 21 H 2.234911 1.092528 2.251998 3.347413 2.698594 22 O 3.537988 2.503019 1.220582 2.234822 4.532265 23 O 2.504052 3.538316 3.406933 2.234611 2.931379 21 22 23 21 H 0.000000 22 O 2.932465 0.000000 23 O 4.539377 4.438856 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294447 1.348622 0.328570 2 6 0 2.406729 0.778146 -0.481346 3 6 0 2.390353 -0.742805 -0.552159 4 6 0 1.311382 -1.365018 0.266755 5 6 0 0.855540 -0.734327 1.423368 6 6 0 0.837223 0.663299 1.451553 7 1 0 2.296742 -1.074989 -1.620628 8 1 0 2.393315 1.210026 -1.516889 9 1 0 3.371390 1.113345 -0.006043 10 1 0 1.178682 -2.453254 0.144822 11 1 0 0.370556 -1.312936 2.224258 12 1 0 0.330108 1.196125 2.270242 13 1 0 1.130661 2.434859 0.238372 14 1 0 3.377033 -1.138969 -0.182546 15 6 0 -1.474356 -1.131837 -0.238561 16 6 0 -0.282770 -0.707739 -1.026616 17 6 0 -0.270125 0.700428 -1.026858 18 6 0 -1.457292 1.147047 -0.247738 19 8 0 -2.153457 0.014051 0.218969 20 1 0 0.121348 -1.356247 -1.809306 21 1 0 0.166483 1.341936 -1.795920 22 8 0 -1.933630 2.231405 0.047371 23 8 0 -1.963301 -2.207305 0.067640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571953 0.8588535 0.6516574 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6784106366 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514288554668E-01 A.U. after 18 cycles Convg = 0.6996D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127632 -0.000127110 -0.000630795 2 6 0.000032447 0.000068252 0.000600644 3 6 -0.000245799 -0.000110694 0.000082193 4 6 0.001202844 0.000173455 -0.000201703 5 6 -0.000856180 -0.000220032 0.000422529 6 6 0.000005734 0.000851237 0.000184634 7 1 0.000034912 -0.000000793 0.000378980 8 1 -0.000081436 -0.000005208 -0.000008784 9 1 -0.000224091 -0.000081855 0.000206853 10 1 0.000024224 -0.000390484 -0.000250683 11 1 -0.000013714 -0.000045361 0.000038939 12 1 -0.000069198 0.000014035 0.000043994 13 1 0.000164505 -0.000046034 -0.000061573 14 1 0.000334307 0.000091066 -0.000270096 15 6 -0.000242673 -0.000060804 0.000305597 16 6 -0.000507941 0.000404221 0.000010815 17 6 0.000427976 -0.000098358 -0.000384120 18 6 -0.000102639 -0.000100848 0.000010281 19 8 0.000042912 -0.000137052 -0.000030890 20 1 0.000209747 -0.000219944 -0.000297989 21 1 -0.000101388 -0.000033152 -0.000048222 22 8 0.000072771 -0.000088525 -0.000024119 23 8 0.000020311 0.000163986 -0.000076485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202844 RMS 0.000295337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000612011 RMS 0.000092140 Search for a saddle point. Step number 7 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 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03779 0.00048 0.00215 0.00481 0.00519 Eigenvalues --- 0.00615 0.00671 0.00785 0.00819 0.00939 Eigenvalues --- 0.01034 0.01351 0.01407 0.01437 0.01675 Eigenvalues --- 0.01716 0.01743 0.02058 0.02102 0.02268 Eigenvalues --- 0.02361 0.02464 0.02579 0.02601 0.02673 Eigenvalues --- 0.03410 0.03664 0.03707 0.04784 0.05011 Eigenvalues --- 0.05196 0.05534 0.05779 0.07088 0.08954 Eigenvalues --- 0.09700 0.10329 0.13322 0.15447 0.20271 Eigenvalues --- 0.21101 0.25019 0.26430 0.26955 0.27992 Eigenvalues --- 0.28858 0.31442 0.31525 0.32907 0.33613 Eigenvalues --- 0.34238 0.34777 0.35019 0.35269 0.35950 Eigenvalues --- 0.38272 0.38827 0.41055 0.42807 0.53053 Eigenvalues --- 0.64575 1.17533 1.18267 Eigenvectors required to have negative eigenvalues: R17 R4 R24 R25 R9 1 -0.35493 -0.35046 -0.21325 -0.21156 -0.16918 R18 R5 D1 D7 D58 1 -0.16257 -0.14408 0.13164 -0.12566 0.12427 RFO step: Lambda0=5.435666045D-07 Lambda=-1.28910829D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01793450 RMS(Int)= 0.00039132 Iteration 2 RMS(Cart)= 0.00033921 RMS(Int)= 0.00015058 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81473 0.00029 0.00000 0.00192 0.00191 2.81664 R2 2.63196 -0.00005 0.00000 0.00061 0.00058 2.63254 R3 2.08288 0.00006 0.00000 0.00013 0.00022 2.08310 R4 4.09911 -0.00008 0.00000 -0.01232 -0.01233 4.08678 R5 4.54549 -0.00004 0.00000 -0.01045 -0.01025 4.53524 R6 2.87746 0.00002 0.00000 0.00044 0.00051 2.87798 R7 2.12041 0.00007 0.00000 0.00050 0.00050 2.12091 R8 2.12864 0.00002 0.00000 -0.00050 -0.00050 2.12814 R9 5.16458 0.00022 0.00000 -0.00736 -0.00778 5.15680 R10 5.02279 0.00015 0.00000 0.01170 0.01158 5.03437 R11 2.81686 0.00016 0.00000 -0.00010 -0.00013 2.81673 R12 2.12183 0.00005 0.00000 -0.00067 -0.00067 2.12116 R13 2.12718 0.00004 0.00000 0.00080 0.00080 2.12798 R14 5.03714 0.00014 0.00000 0.00366 0.00348 5.04062 R15 2.63433 -0.00061 0.00000 -0.00190 -0.00187 2.63246 R16 2.08447 -0.00026 0.00000 -0.00147 -0.00137 2.08310 R17 4.07329 0.00022 0.00000 0.01247 0.01242 4.08571 R18 4.52205 0.00008 0.00000 0.00989 0.01011 4.53216 R19 2.64189 -0.00049 0.00000 -0.00153 -0.00149 2.64040 R20 2.07992 -0.00006 0.00000 -0.00001 -0.00001 2.07991 R21 5.10537 -0.00017 0.00000 0.00653 0.00664 5.11201 R22 2.07983 -0.00007 0.00000 0.00003 0.00003 2.07986 R23 5.13022 -0.00009 0.00000 -0.01395 -0.01381 5.11641 R24 4.83819 -0.00006 0.00000 0.00173 0.00177 4.83995 R25 4.84421 -0.00004 0.00000 -0.00524 -0.00526 4.83895 R26 2.81611 -0.00020 0.00000 -0.00168 -0.00169 2.81443 R27 2.66148 0.00016 0.00000 0.00085 0.00095 2.66243 R28 2.30629 0.00018 0.00000 0.00023 0.00023 2.30652 R29 2.66116 0.00011 0.00000 0.00086 0.00064 2.66180 R30 2.06705 -0.00035 0.00000 -0.00183 -0.00171 2.06534 R31 2.81300 0.00003 0.00000 0.00116 0.00111 2.81411 R32 2.06458 0.00009 0.00000 0.00064 0.00067 2.06525 R33 2.66320 -0.00003 0.00000 -0.00071 -0.00064 2.66256 R34 2.30656 0.00010 0.00000 -0.00001 -0.00001 2.30655 A1 2.08876 -0.00012 0.00000 0.00301 0.00302 2.09178 A2 2.03076 0.00000 0.00000 -0.00119 -0.00117 2.02959 A3 2.09685 0.00010 0.00000 -0.00268 -0.00265 2.09421 A4 2.16136 0.00004 0.00000 -0.00119 -0.00125 2.16011 A5 1.43112 0.00000 0.00000 -0.00477 -0.00479 1.42633 A6 1.98212 -0.00015 0.00000 0.00007 -0.00028 1.98184 A7 1.92355 0.00002 0.00000 -0.00132 -0.00155 1.92200 A8 1.87140 0.00012 0.00000 0.00285 0.00327 1.87467 A9 1.91921 0.00011 0.00000 -0.00046 -0.00018 1.91903 A10 1.90294 -0.00005 0.00000 -0.00017 0.00009 1.90303 A11 1.52256 0.00001 0.00000 0.02239 0.02219 1.54475 A12 1.75159 0.00006 0.00000 0.03352 0.03329 1.78488 A13 1.85993 -0.00004 0.00000 -0.00094 -0.00133 1.85860 A14 1.38475 0.00003 0.00000 -0.02109 -0.02116 1.36359 A15 0.99063 0.00003 0.00000 -0.01679 -0.01646 0.97417 A16 2.76928 0.00003 0.00000 -0.00741 -0.00807 2.76120 A17 2.62071 0.00000 0.00000 -0.03436 -0.03443 2.58628 A18 1.98142 0.00000 0.00000 0.00116 0.00080 1.98222 A19 1.91842 -0.00004 0.00000 -0.00018 0.00020 1.91862 A20 1.90376 0.00005 0.00000 0.00006 0.00002 1.90377 A21 1.83482 -0.00005 0.00000 -0.03352 -0.03369 1.80113 A22 1.91659 0.00009 0.00000 0.00480 0.00453 1.92112 A23 1.88302 -0.00009 0.00000 -0.00767 -0.00722 1.87580 A24 1.85607 -0.00001 0.00000 0.00170 0.00153 1.85760 A25 0.94240 0.00013 0.00000 0.02319 0.02357 0.96597 A26 2.53222 0.00002 0.00000 0.03633 0.03644 2.56866 A27 2.09862 0.00003 0.00000 -0.00463 -0.00463 2.09400 A28 2.02435 0.00000 0.00000 0.00420 0.00423 2.02858 A29 1.64928 -0.00003 0.00000 0.00550 0.00529 1.65457 A30 2.09292 0.00000 0.00000 0.00081 0.00083 2.09375 A31 2.15981 -0.00009 0.00000 -0.00160 -0.00165 2.15815 A32 1.41809 0.00001 0.00000 0.00431 0.00436 1.42246 A33 2.06383 0.00014 0.00000 -0.00018 -0.00029 2.06355 A34 2.10595 -0.00005 0.00000 0.00088 0.00094 2.10689 A35 2.10030 -0.00008 0.00000 -0.00026 -0.00021 2.10009 A36 1.57372 0.00004 0.00000 -0.00077 -0.00086 1.57286 A37 2.07076 -0.00004 0.00000 0.00081 0.00090 2.07165 A38 2.06163 0.00013 0.00000 0.00156 0.00146 2.06308 A39 2.10925 -0.00012 0.00000 -0.00191 -0.00187 2.10738 A40 2.10020 -0.00002 0.00000 -0.00012 -0.00006 2.10014 A41 1.57141 0.00008 0.00000 0.00160 0.00150 1.57291 A42 2.07661 -0.00006 0.00000 -0.00383 -0.00377 2.07285 A43 1.90266 0.00001 0.00000 0.00020 0.00013 1.90279 A44 2.35154 -0.00002 0.00000 0.00041 0.00044 2.35198 A45 2.02894 0.00001 0.00000 -0.00059 -0.00056 2.02838 A46 1.75919 0.00000 0.00000 -0.01005 -0.01000 1.74919 A47 1.87379 -0.00005 0.00000 0.00278 0.00263 1.87643 A48 0.84712 -0.00015 0.00000 -0.00125 -0.00123 0.84589 A49 1.42482 0.00010 0.00000 -0.00028 -0.00019 1.42464 A50 1.57701 -0.00001 0.00000 -0.00661 -0.00663 1.57038 A51 2.07990 -0.00010 0.00000 0.00022 0.00019 2.08008 A52 1.59125 -0.00001 0.00000 -0.01738 -0.01728 1.57397 A53 2.31406 -0.00010 0.00000 0.00284 0.00255 2.31662 A54 1.27897 0.00006 0.00000 0.00768 0.00783 1.28680 A55 1.86695 0.00000 0.00000 0.00038 0.00038 1.86734 A56 2.10027 -0.00005 0.00000 0.00222 0.00227 2.10254 A57 2.20113 0.00007 0.00000 0.00087 0.00079 2.20192 A58 1.88092 -0.00003 0.00000 -0.00199 -0.00219 1.87874 A59 1.72999 0.00000 0.00000 0.01246 0.01248 1.74247 A60 0.95041 0.00000 0.00000 0.00350 0.00353 0.95394 A61 0.85928 0.00005 0.00000 0.00126 0.00132 0.86060 A62 1.60800 -0.00001 0.00000 -0.01201 -0.01221 1.59579 A63 2.30250 0.00004 0.00000 0.01297 0.01294 2.31544 A64 0.84434 0.00004 0.00000 0.00130 0.00131 0.84564 A65 1.56063 -0.00011 0.00000 0.00643 0.00639 1.56702 A66 1.42183 0.00009 0.00000 0.00203 0.00213 1.42396 A67 2.08020 0.00000 0.00000 0.00122 0.00115 2.08136 A68 2.32046 -0.00002 0.00000 -0.00118 -0.00148 2.31899 A69 1.54526 -0.00005 0.00000 0.01793 0.01793 1.56319 A70 1.29924 0.00001 0.00000 -0.00696 -0.00686 1.29238 A71 1.86792 0.00002 0.00000 -0.00055 -0.00040 1.86751 A72 2.20292 0.00005 0.00000 -0.00134 -0.00134 2.20159 A73 2.10712 -0.00006 0.00000 -0.00289 -0.00306 2.10406 A74 1.90295 -0.00005 0.00000 -0.00005 -0.00017 1.90277 A75 2.35227 0.00002 0.00000 -0.00030 -0.00024 2.35203 A76 2.02792 0.00002 0.00000 0.00036 0.00042 2.02834 A77 1.88423 0.00001 0.00000 0.00006 0.00008 1.88432 A78 1.41069 0.00009 0.00000 0.00985 0.00967 1.42036 D1 0.60394 -0.00008 0.00000 -0.03292 -0.03294 0.57100 D2 2.76611 -0.00004 0.00000 -0.03450 -0.03457 2.73154 D3 -1.49933 -0.00001 0.00000 -0.03471 -0.03514 -1.53446 D4 -2.92136 -0.00012 0.00000 -0.03589 -0.03576 -2.95712 D5 -0.75919 -0.00008 0.00000 -0.03747 -0.03739 -0.79658 D6 1.25856 -0.00005 0.00000 -0.03768 -0.03796 1.22060 D7 -0.58930 -0.00006 0.00000 0.00018 0.00027 -0.58902 D8 2.71834 -0.00003 0.00000 0.00337 0.00350 2.72184 D9 2.95065 0.00001 0.00000 0.00287 0.00281 2.95346 D10 -0.02490 0.00004 0.00000 0.00606 0.00603 -0.01887 D11 1.18316 -0.00010 0.00000 0.01259 0.01253 1.19569 D12 -1.79239 -0.00007 0.00000 0.01577 0.01575 -1.77663 D13 -0.05802 -0.00001 0.00000 0.04631 0.04630 -0.01172 D14 2.09627 0.00008 0.00000 0.05329 0.05298 2.14924 D15 -2.15827 0.00007 0.00000 0.05526 0.05494 -2.10333 D16 1.10753 -0.00005 0.00000 0.03713 0.03688 1.14441 D17 -2.22254 -0.00001 0.00000 0.04835 0.04867 -2.17387 D18 -0.06826 0.00009 0.00000 0.05533 0.05535 -0.01291 D19 1.96039 0.00008 0.00000 0.05730 0.05732 2.01771 D20 -1.05700 -0.00004 0.00000 0.03917 0.03926 -1.01774 D21 2.02736 0.00001 0.00000 0.04985 0.05033 2.07769 D22 -2.10153 0.00010 0.00000 0.05682 0.05700 -2.04453 D23 -0.07289 0.00009 0.00000 0.05880 0.05897 -0.01392 D24 -3.09027 -0.00003 0.00000 0.04067 0.04091 -3.04936 D25 -0.86799 0.00002 0.00000 0.03438 0.03449 -0.83350 D26 1.28629 0.00011 0.00000 0.04135 0.04117 1.32746 D27 -2.96825 0.00010 0.00000 0.04333 0.04313 -2.92511 D28 0.29755 -0.00002 0.00000 0.02519 0.02507 0.32263 D29 -1.20619 0.00005 0.00000 0.04102 0.04125 -1.16494 D30 0.94810 0.00014 0.00000 0.04800 0.04792 0.99602 D31 2.97674 0.00013 0.00000 0.04997 0.04989 3.02663 D32 -0.04064 0.00001 0.00000 0.03184 0.03183 -0.00881 D33 1.57713 -0.00021 0.00000 -0.01937 -0.01947 1.55766 D34 2.66784 -0.00017 0.00000 -0.02014 -0.02027 2.64756 D35 0.04545 -0.00009 0.00000 -0.03612 -0.03622 0.00922 D36 2.05762 -0.00004 0.00000 -0.04301 -0.04329 2.01433 D37 -2.77032 -0.00010 0.00000 -0.02216 -0.02225 -2.79257 D38 -1.67961 -0.00006 0.00000 -0.02293 -0.02305 -1.70266 D39 1.98119 0.00002 0.00000 -0.03891 -0.03900 1.94218 D40 -2.28983 0.00006 0.00000 -0.04580 -0.04607 -2.33590 D41 -0.87846 -0.00011 0.00000 -0.08525 -0.08498 -0.96344 D42 0.21225 -0.00008 0.00000 -0.08601 -0.08578 0.12647 D43 -2.41014 0.00001 0.00000 -0.10200 -0.10173 -2.51187 D44 -0.39797 0.00005 0.00000 -0.10888 -0.10880 -0.50677 D45 0.95097 -0.00006 0.00000 0.01267 0.01266 0.96364 D46 -0.51839 0.00004 0.00000 -0.03511 -0.03503 -0.55342 D47 3.00927 -0.00005 0.00000 -0.03642 -0.03649 2.97278 D48 1.23636 0.00003 0.00000 -0.03434 -0.03434 1.20203 D49 -2.67367 0.00002 0.00000 -0.03936 -0.03935 -2.71302 D50 0.85399 -0.00007 0.00000 -0.04067 -0.04080 0.81318 D51 -0.91892 0.00001 0.00000 -0.03859 -0.03865 -0.95757 D52 1.59355 0.00003 0.00000 -0.03967 -0.03955 1.55400 D53 -1.16198 -0.00006 0.00000 -0.04098 -0.04100 -1.20298 D54 -2.93488 0.00003 0.00000 -0.03890 -0.03885 -2.97374 D55 -0.91663 0.00000 0.00000 -0.03008 -0.02987 -0.94650 D56 -2.72957 0.00000 0.00000 -0.05501 -0.05439 -2.78395 D57 2.43098 -0.00020 0.00000 -0.04956 -0.05012 2.38086 D58 0.58344 -0.00004 0.00000 0.00325 0.00311 0.58655 D59 -2.73078 0.00000 0.00000 0.00616 0.00601 -2.72478 D60 -2.95934 0.00005 0.00000 0.00529 0.00530 -2.95403 D61 0.00963 0.00009 0.00000 0.00820 0.00820 0.01783 D62 -1.21429 0.00000 0.00000 0.01080 0.01086 -1.20343 D63 1.75467 0.00005 0.00000 0.01371 0.01376 1.76843 D64 -3.03205 -0.00008 0.00000 -0.01641 -0.01632 -3.04836 D65 -1.08129 -0.00010 0.00000 -0.01922 -0.01916 -1.10045 D66 -0.01623 0.00008 0.00000 0.01377 0.01379 -0.00244 D67 2.96022 0.00004 0.00000 0.01042 0.01040 2.97061 D68 0.79295 0.00007 0.00000 0.01404 0.01397 0.80692 D69 -2.98577 0.00004 0.00000 0.01075 0.01079 -2.97498 D70 -0.00933 0.00000 0.00000 0.00741 0.00740 -0.00193 D71 -2.17660 0.00003 0.00000 0.01102 0.01098 -2.16562 D72 -0.82401 -0.00001 0.00000 0.01109 0.01119 -0.81281 D73 2.15244 -0.00005 0.00000 0.00775 0.00780 2.16024 D74 -0.01483 -0.00003 0.00000 0.01136 0.01138 -0.00345 D75 2.71356 0.00010 0.00000 -0.00028 -0.00032 2.71323 D76 -1.84069 0.00005 0.00000 -0.02340 -0.02337 -1.86406 D77 0.02859 0.00005 0.00000 -0.02200 -0.02196 0.00663 D78 2.34510 0.00007 0.00000 -0.02584 -0.02592 2.31918 D79 -1.38360 0.00002 0.00000 -0.00080 -0.00081 -1.38441 D80 0.34534 -0.00003 0.00000 -0.02391 -0.02386 0.32148 D81 2.21462 -0.00003 0.00000 -0.02251 -0.02245 2.19218 D82 -1.75205 -0.00001 0.00000 -0.02636 -0.02641 -1.77846 D83 -1.59535 -0.00002 0.00000 -0.00223 -0.00214 -1.59749 D84 -2.71199 -0.00007 0.00000 -0.00127 -0.00125 -2.71323 D85 0.02846 0.00005 0.00000 -0.02178 -0.02183 0.00663 D86 1.90142 0.00008 0.00000 -0.02348 -0.02337 1.87805 D87 -2.27809 0.00006 0.00000 -0.02550 -0.02552 -2.30362 D88 2.50120 -0.00002 0.00000 -0.00166 -0.00161 2.49959 D89 1.38456 -0.00008 0.00000 -0.00069 -0.00071 1.38385 D90 -2.15818 0.00004 0.00000 -0.02121 -0.02129 -2.17948 D91 -0.28522 0.00007 0.00000 -0.02291 -0.02283 -0.30805 D92 1.81845 0.00006 0.00000 -0.02493 -0.02499 1.79346 D93 1.95577 -0.00006 0.00000 -0.00503 -0.00511 1.95066 D94 1.53226 0.00002 0.00000 -0.01125 -0.01121 1.52105 D95 2.36559 -0.00012 0.00000 -0.00880 -0.00888 2.35672 D96 -0.00024 0.00000 0.00000 -0.00412 -0.00408 -0.00431 D97 -2.67405 -0.00005 0.00000 -0.01081 -0.01075 -2.68480 D98 -1.19707 -0.00002 0.00000 -0.00415 -0.00424 -1.20131 D99 -1.62058 0.00005 0.00000 -0.01037 -0.01034 -1.63092 D100 -0.78725 -0.00008 0.00000 -0.00792 -0.00801 -0.79525 D101 3.13011 0.00003 0.00000 -0.00324 -0.00320 3.12691 D102 0.45630 -0.00001 0.00000 -0.00993 -0.00987 0.44642 D103 0.00725 -0.00001 0.00000 0.00161 0.00153 0.00878 D104 -3.12544 -0.00004 0.00000 0.00090 0.00084 -3.12460 D105 -0.03602 0.00004 0.00000 0.02781 0.02782 -0.00821 D106 0.47868 0.00009 0.00000 0.02328 0.02325 0.50193 D107 -0.47073 0.00010 0.00000 0.01897 0.01907 -0.45167 D108 -0.06052 -0.00002 0.00000 0.04003 0.04008 -0.02044 D109 -1.88252 0.00004 0.00000 0.01481 0.01482 -1.86770 D110 1.73987 0.00003 0.00000 0.02572 0.02571 1.76558 D111 0.41998 -0.00008 0.00000 0.02014 0.02005 0.44004 D112 0.93469 -0.00003 0.00000 0.01561 0.01549 0.95018 D113 -0.01472 -0.00002 0.00000 0.01130 0.01130 -0.00342 D114 0.39549 -0.00014 0.00000 0.03236 0.03232 0.42781 D115 -1.42651 -0.00008 0.00000 0.00714 0.00706 -1.41945 D116 2.19588 -0.00009 0.00000 0.01805 0.01794 2.21382 D117 -0.04542 0.00009 0.00000 0.04158 0.04157 -0.00384 D118 0.46929 0.00014 0.00000 0.03706 0.03701 0.50629 D119 -0.48012 0.00015 0.00000 0.03274 0.03282 -0.44730 D120 -0.06991 0.00003 0.00000 0.05380 0.05383 -0.01608 D121 -1.89191 0.00009 0.00000 0.02858 0.02858 -1.86333 D122 1.73048 0.00008 0.00000 0.03949 0.03946 1.76994 D123 1.84003 0.00001 0.00000 0.01780 0.01780 1.85783 D124 2.35473 0.00007 0.00000 0.01327 0.01323 2.36796 D125 1.40532 0.00008 0.00000 0.00896 0.00904 1.41436 D126 1.81553 -0.00004 0.00000 0.03002 0.03006 1.84559 D127 -0.00646 0.00001 0.00000 0.00480 0.00480 -0.00166 D128 -2.66726 0.00001 0.00000 0.01571 0.01569 -2.65157 D129 -1.80420 0.00002 0.00000 0.02544 0.02546 -1.77874 D130 -1.28950 0.00007 0.00000 0.02092 0.02090 -1.26860 D131 -2.23891 0.00008 0.00000 0.01660 0.01671 -2.22220 D132 -1.82870 -0.00003 0.00000 0.03766 0.03772 -1.79097 D133 2.63249 0.00002 0.00000 0.01244 0.01246 2.64496 D134 -0.02830 0.00001 0.00000 0.02336 0.02335 -0.00495 D135 -0.61032 0.00002 0.00000 0.01931 0.01933 -0.59100 D136 -0.89601 0.00004 0.00000 0.00086 0.00097 -0.89505 D137 -2.31517 -0.00001 0.00000 0.01810 0.01799 -2.29718 D138 1.38959 -0.00004 0.00000 0.01007 0.00995 1.39954 D139 -1.94124 0.00000 0.00000 -0.00658 -0.00649 -1.94773 D140 1.21108 -0.00001 0.00000 -0.00719 -0.00714 1.20394 D141 -1.89300 -0.00006 0.00000 0.00620 0.00643 -1.88658 D142 1.25932 -0.00007 0.00000 0.00560 0.00577 1.26509 D143 -1.50289 0.00006 0.00000 -0.01154 -0.01155 -1.51444 D144 1.64943 0.00005 0.00000 -0.01215 -0.01220 1.63723 D145 -2.34210 0.00001 0.00000 -0.00986 -0.00979 -2.35189 D146 0.81022 -0.00001 0.00000 -0.01047 -0.01044 0.79978 D147 0.01117 -0.00002 0.00000 -0.00400 -0.00404 0.00713 D148 -3.11970 -0.00004 0.00000 -0.00460 -0.00470 -3.12440 D149 2.70376 0.00002 0.00000 -0.01372 -0.01368 2.69008 D150 -0.42711 0.00000 0.00000 -0.01433 -0.01434 -0.44144 D151 -0.01129 0.00002 0.00000 0.00139 0.00147 -0.00982 D152 3.12182 0.00003 0.00000 0.00187 0.00198 3.12380 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.105489 0.001800 NO RMS Displacement 0.017923 0.001200 NO Predicted change in Energy=-7.439873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410906 -1.363538 0.170394 2 6 0 0.988822 -0.743095 1.458218 3 6 0 0.977434 0.779464 1.425248 4 6 0 1.405771 1.350580 0.116776 5 6 0 2.344429 0.678005 -0.662405 6 6 0 2.346211 -0.718987 -0.636098 7 1 0 -0.043033 1.160398 1.696306 8 1 0 -0.021959 -1.127233 1.758881 9 1 0 1.710598 -1.087929 2.250918 10 1 0 1.258029 2.435211 -0.013156 11 1 0 2.956207 1.220751 -1.398995 12 1 0 2.957974 -1.287574 -1.352904 13 1 0 1.264545 -2.452529 0.082062 14 1 0 1.682481 1.169931 2.211694 15 6 0 0.025143 1.074536 -2.343517 16 6 0 -0.344600 0.674592 -0.957357 17 6 0 -0.346122 -0.733522 -0.921806 18 6 0 0.020329 -1.203913 -2.286375 19 8 0 0.244221 -0.085127 -3.113045 20 1 0 -0.950031 1.336107 -0.332579 21 1 0 -0.949880 -1.360963 -0.261363 22 8 0 0.151252 -2.297639 -2.812140 23 8 0 0.161451 2.140013 -2.923120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490501 0.000000 3 C 2.520915 1.522959 0.000000 4 C 2.714652 2.521267 1.490551 0.000000 5 C 2.394352 2.890370 2.497452 1.393040 0.000000 6 C 1.393080 2.495846 2.892758 2.394651 1.397241 7 H 3.288252 2.178233 1.122469 2.151771 3.390604 8 H 2.152262 1.122336 2.178438 3.297647 3.836835 9 H 2.119989 1.126163 2.169428 3.254813 3.465215 10 H 3.806252 3.512697 2.211161 1.102331 2.165540 11 H 3.395510 3.986347 3.476582 2.172158 1.100641 12 H 2.172470 3.475115 3.989149 3.395460 2.171803 13 H 1.102327 2.211785 3.511746 3.805888 3.394205 14 H 3.264832 2.169921 1.126079 2.120822 2.990086 15 C 3.766204 4.322690 3.898399 2.834674 2.891792 16 C 2.916779 3.102072 2.726826 2.162063 2.705159 17 C 2.162631 2.728861 3.090241 2.913977 3.049387 18 C 2.827526 3.895165 4.315783 3.770944 3.402989 19 O 3.711666 4.678012 4.677737 3.720510 3.316455 20 H 3.621476 3.359939 2.667382 2.398318 3.375699 21 H 2.399944 2.664073 3.337758 3.611723 3.894958 22 O 3.369686 4.621049 5.301566 4.843745 4.276195 23 O 4.837959 5.309707 4.628739 3.378240 3.466077 6 7 8 9 10 6 C 0.000000 7 H 3.831538 0.000000 8 H 3.392760 2.288583 0.000000 9 H 2.979091 2.904788 1.801499 0.000000 10 H 3.394283 2.498033 4.179651 4.212287 0.000000 11 H 2.171794 4.310450 4.935047 4.494820 2.505848 12 H 1.100616 4.929127 4.311486 3.818813 4.306259 13 H 2.165854 4.167587 2.494639 2.600967 4.888671 14 H 3.481159 1.800865 2.896052 2.258376 2.594427 15 C 3.394019 4.041310 4.656143 5.350312 2.966821 16 C 3.047250 2.714567 3.275456 4.198016 2.561194 17 C 2.707489 3.245505 2.728768 3.797615 3.666035 18 C 2.892801 4.632033 4.046204 4.843293 4.465719 19 O 3.309895 4.976314 4.989238 5.650484 4.121799 20 H 3.896248 2.229325 3.362077 4.430502 2.487084 21 H 3.378872 3.318448 2.235409 3.669366 4.398568 22 O 3.470612 5.685231 4.721661 5.434106 5.608844 23 O 4.263511 4.726580 5.712239 6.292069 3.123703 11 12 13 14 15 11 H 0.000000 12 H 2.508749 0.000000 13 H 4.306766 2.506781 0.000000 14 H 3.829105 4.513599 4.222822 0.000000 15 C 3.082959 3.893890 4.456427 4.848280 0.000000 16 C 3.374709 3.861806 3.667236 3.794378 1.489330 17 C 3.866816 3.377850 2.560661 4.190130 2.329844 18 C 3.909708 3.083525 2.952391 5.350749 2.279170 19 O 3.463835 3.450859 4.105406 5.656555 1.408896 20 H 4.050832 4.816354 4.407952 3.664841 2.250167 21 H 4.818399 4.058099 2.492616 4.410302 3.349282 22 O 4.716335 3.320736 3.104806 6.293458 3.406916 23 O 3.313406 4.694089 5.598159 5.442510 1.220558 16 17 18 19 20 16 C 0.000000 17 C 1.408563 0.000000 18 C 2.329859 1.489161 0.000000 19 O 2.360270 2.360180 1.408968 0.000000 20 H 1.092930 2.235008 3.348226 3.343223 0.000000 21 H 2.234783 1.092882 2.250920 3.344507 2.698010 22 O 3.538396 2.503439 1.220576 2.234814 4.534882 23 O 2.503552 3.538374 3.406934 2.234765 2.931307 21 22 23 21 H 0.000000 22 O 2.931948 0.000000 23 O 4.536170 4.439051 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300376 1.355502 0.303500 2 6 0 2.402692 0.766348 -0.508530 3 6 0 2.400789 -0.756539 -0.523173 4 6 0 1.306654 -1.359110 0.290166 5 6 0 0.848597 -0.706944 1.432717 6 6 0 0.843870 0.690274 1.439170 7 1 0 2.344641 -1.128916 -1.580585 8 1 0 2.361119 1.159505 -1.558929 9 1 0 3.374791 1.128236 -0.070006 10 1 0 1.160302 -2.446190 0.180750 11 1 0 0.354258 -1.268092 2.240276 12 1 0 0.344234 1.240615 2.250862 13 1 0 1.146864 2.442414 0.202591 14 1 0 3.377605 -1.129861 -0.105423 15 6 0 -1.468728 -1.138125 -0.242558 16 6 0 -0.278712 -0.704972 -1.026359 17 6 0 -0.275951 0.703588 -1.025850 18 6 0 -1.465364 1.141043 -0.243846 19 8 0 -2.154931 0.002691 0.218587 20 1 0 0.137616 -1.350390 -1.803921 21 1 0 0.146833 1.347603 -1.801021 22 8 0 -1.946637 2.221845 0.056235 23 8 0 -1.952632 -2.217201 0.059426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578460 0.8580541 0.6509248 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6205738908 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515021850293E-01 A.U. after 14 cycles Convg = 0.7891D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010868 0.000035427 0.000003985 2 6 0.000073752 0.000048572 -0.000011962 3 6 -0.000008027 0.000027341 0.000010025 4 6 -0.000025998 -0.000044346 -0.000015898 5 6 0.000020741 -0.000003879 -0.000018409 6 6 -0.000003121 0.000012714 -0.000000344 7 1 0.000011370 0.000034978 0.000008444 8 1 0.000005316 -0.000012575 -0.000014424 9 1 -0.000071793 -0.000074785 0.000044082 10 1 -0.000013940 0.000028004 -0.000020012 11 1 0.000001171 -0.000003468 -0.000006091 12 1 0.000001311 -0.000004194 -0.000000063 13 1 -0.000001549 -0.000010398 0.000002004 14 1 0.000016221 -0.000005221 -0.000000681 15 6 -0.000010449 0.000021176 0.000020985 16 6 -0.000006820 -0.000067335 0.000025821 17 6 0.000053665 0.000063640 -0.000054630 18 6 -0.000008831 -0.000024091 0.000022930 19 8 0.000000042 -0.000007224 -0.000005777 20 1 -0.000008375 -0.000002956 0.000032097 21 1 -0.000020580 -0.000010361 -0.000021433 22 8 0.000008758 -0.000012523 0.000001503 23 8 -0.000001997 0.000011503 -0.000002153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074785 RMS 0.000027016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035619 RMS 0.000007392 Search for a saddle point. Step number 8 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03762 0.00048 0.00222 0.00452 0.00513 Eigenvalues --- 0.00616 0.00687 0.00788 0.00819 0.00938 Eigenvalues --- 0.01036 0.01351 0.01409 0.01437 0.01676 Eigenvalues --- 0.01718 0.01744 0.02062 0.02101 0.02268 Eigenvalues --- 0.02361 0.02464 0.02580 0.02601 0.02674 Eigenvalues --- 0.03410 0.03665 0.03707 0.04775 0.05012 Eigenvalues --- 0.05196 0.05535 0.05778 0.07088 0.08955 Eigenvalues --- 0.09700 0.10338 0.13322 0.15446 0.20270 Eigenvalues --- 0.21101 0.25018 0.26431 0.26951 0.27979 Eigenvalues --- 0.28863 0.31442 0.31525 0.32907 0.33611 Eigenvalues --- 0.34237 0.34778 0.35020 0.35270 0.35950 Eigenvalues --- 0.38277 0.38829 0.41056 0.42806 0.53054 Eigenvalues --- 0.64570 1.17533 1.18267 Eigenvectors required to have negative eigenvalues: R4 R17 R25 R24 R9 1 -0.35601 -0.34938 -0.21590 -0.20921 -0.17112 R18 R5 D1 D7 D58 1 -0.16258 -0.14623 0.13298 -0.12755 0.12224 RFO step: Lambda0=2.403948547D-09 Lambda=-5.20334616D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00460653 RMS(Int)= 0.00002370 Iteration 2 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000942 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81664 0.00000 0.00000 0.00006 0.00005 2.81669 R2 2.63254 0.00000 0.00000 -0.00006 -0.00005 2.63249 R3 2.08310 0.00001 0.00000 0.00009 0.00010 2.08319 R4 4.08678 0.00000 0.00000 -0.00045 -0.00046 4.08632 R5 4.53524 0.00000 0.00000 -0.00110 -0.00109 4.53415 R6 2.87798 0.00003 0.00000 0.00006 0.00006 2.87803 R7 2.12091 0.00000 0.00000 0.00018 0.00018 2.12108 R8 2.12814 0.00001 0.00000 -0.00008 -0.00008 2.12806 R9 5.15680 0.00001 0.00000 -0.00163 -0.00166 5.15514 R10 5.03437 0.00000 0.00000 0.00362 0.00362 5.03798 R11 2.81673 0.00001 0.00000 -0.00001 -0.00001 2.81672 R12 2.12116 0.00000 0.00000 -0.00006 -0.00006 2.12110 R13 2.12798 0.00001 0.00000 0.00007 0.00007 2.12805 R14 5.04062 0.00000 0.00000 -0.00316 -0.00317 5.03746 R15 2.63246 0.00001 0.00000 0.00002 0.00002 2.63249 R16 2.08310 0.00002 0.00000 0.00012 0.00013 2.08323 R17 4.08571 -0.00001 0.00000 0.00068 0.00067 4.08638 R18 4.53216 0.00000 0.00000 0.00177 0.00178 4.53395 R19 2.64040 -0.00001 0.00000 0.00001 0.00002 2.64042 R20 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R21 5.11201 0.00000 0.00000 0.00231 0.00232 5.11433 R22 2.07986 0.00000 0.00000 0.00003 0.00003 2.07989 R23 5.11641 0.00000 0.00000 -0.00220 -0.00219 5.11422 R24 4.83995 0.00000 0.00000 -0.00078 -0.00078 4.83917 R25 4.83895 0.00000 0.00000 0.00020 0.00020 4.83915 R26 2.81443 -0.00001 0.00000 -0.00020 -0.00020 2.81423 R27 2.66243 0.00001 0.00000 0.00016 0.00016 2.66259 R28 2.30652 0.00001 0.00000 0.00002 0.00002 2.30654 R29 2.66180 -0.00004 0.00000 -0.00022 -0.00024 2.66156 R30 2.06534 0.00002 0.00000 0.00002 0.00002 2.06536 R31 2.81411 -0.00001 0.00000 0.00010 0.00010 2.81421 R32 2.06525 0.00000 0.00000 0.00011 0.00011 2.06536 R33 2.66256 0.00000 0.00000 0.00000 0.00001 2.66257 R34 2.30655 0.00001 0.00000 -0.00002 -0.00002 2.30654 A1 2.09178 0.00001 0.00000 0.00127 0.00127 2.09306 A2 2.02959 -0.00001 0.00000 -0.00054 -0.00054 2.02905 A3 2.09421 -0.00001 0.00000 -0.00029 -0.00029 2.09392 A4 2.16011 0.00000 0.00000 -0.00102 -0.00103 2.15909 A5 1.42633 0.00000 0.00000 -0.00213 -0.00213 1.42420 A6 1.98184 -0.00001 0.00000 0.00014 0.00012 1.98196 A7 1.92200 0.00000 0.00000 -0.00073 -0.00074 1.92126 A8 1.87467 0.00000 0.00000 0.00076 0.00079 1.87546 A9 1.91903 0.00000 0.00000 -0.00008 -0.00007 1.91896 A10 1.90303 0.00001 0.00000 0.00084 0.00086 1.90389 A11 1.54475 0.00000 0.00000 0.00494 0.00493 1.54967 A12 1.78488 0.00000 0.00000 0.00793 0.00791 1.79279 A13 1.85860 -0.00001 0.00000 -0.00097 -0.00100 1.85760 A14 1.36359 0.00000 0.00000 -0.00578 -0.00578 1.35781 A15 0.97417 0.00000 0.00000 -0.00436 -0.00434 0.96983 A16 2.76120 -0.00001 0.00000 -0.00176 -0.00182 2.75939 A17 2.58628 -0.00001 0.00000 -0.00917 -0.00917 2.57711 A18 1.98222 -0.00001 0.00000 -0.00023 -0.00025 1.98197 A19 1.91862 0.00001 0.00000 0.00035 0.00036 1.91898 A20 1.90377 0.00000 0.00000 -0.00004 -0.00004 1.90374 A21 1.80113 -0.00001 0.00000 -0.00796 -0.00798 1.79315 A22 1.92112 -0.00001 0.00000 0.00007 0.00006 1.92118 A23 1.87580 0.00001 0.00000 -0.00023 -0.00022 1.87558 A24 1.85760 0.00000 0.00000 0.00009 0.00009 1.85769 A25 0.96597 0.00000 0.00000 0.00345 0.00348 0.96944 A26 2.56866 0.00001 0.00000 0.00818 0.00819 2.57685 A27 2.09400 0.00001 0.00000 -0.00088 -0.00088 2.09311 A28 2.02858 -0.00001 0.00000 0.00045 0.00045 2.02903 A29 1.65457 0.00001 0.00000 0.00063 0.00062 1.65519 A30 2.09375 0.00000 0.00000 0.00018 0.00018 2.09393 A31 2.15815 0.00000 0.00000 0.00099 0.00098 2.15913 A32 1.42246 0.00000 0.00000 0.00169 0.00169 1.42415 A33 2.06355 0.00000 0.00000 -0.00030 -0.00031 2.06324 A34 2.10689 0.00000 0.00000 0.00027 0.00028 2.10717 A35 2.10009 0.00000 0.00000 0.00004 0.00005 2.10014 A36 1.57286 0.00000 0.00000 0.00000 -0.00001 1.57285 A37 2.07165 0.00000 0.00000 0.00048 0.00048 2.07214 A38 2.06308 0.00000 0.00000 0.00017 0.00016 2.06324 A39 2.10738 0.00000 0.00000 -0.00020 -0.00020 2.10718 A40 2.10014 0.00000 0.00000 -0.00002 -0.00001 2.10012 A41 1.57291 0.00000 0.00000 -0.00002 -0.00003 1.57288 A42 2.07285 0.00000 0.00000 -0.00074 -0.00073 2.07212 A43 1.90279 -0.00001 0.00000 -0.00007 -0.00008 1.90271 A44 2.35198 0.00000 0.00000 0.00007 0.00007 2.35205 A45 2.02838 0.00001 0.00000 0.00001 0.00001 2.02839 A46 1.74919 0.00000 0.00000 -0.00337 -0.00336 1.74582 A47 1.87643 0.00000 0.00000 0.00112 0.00111 1.87753 A48 0.84589 0.00001 0.00000 -0.00011 -0.00010 0.84578 A49 1.42464 0.00000 0.00000 -0.00039 -0.00038 1.42426 A50 1.57038 0.00000 0.00000 -0.00167 -0.00168 1.56870 A51 2.08008 0.00000 0.00000 0.00068 0.00068 2.08076 A52 1.57397 -0.00001 0.00000 -0.00544 -0.00543 1.56854 A53 2.31662 0.00001 0.00000 0.00125 0.00123 2.31784 A54 1.28680 0.00000 0.00000 0.00279 0.00280 1.28960 A55 1.86734 0.00001 0.00000 0.00013 0.00013 1.86746 A56 2.10254 0.00000 0.00000 0.00075 0.00075 2.10329 A57 2.20192 0.00000 0.00000 -0.00020 -0.00020 2.20172 A58 1.87874 0.00000 0.00000 -0.00111 -0.00113 1.87761 A59 1.74247 0.00000 0.00000 0.00325 0.00325 1.74572 A60 0.95394 0.00001 0.00000 0.00076 0.00077 0.95471 A61 0.86060 0.00000 0.00000 0.00003 0.00004 0.86064 A62 1.59579 0.00000 0.00000 -0.00394 -0.00395 1.59184 A63 2.31544 0.00000 0.00000 0.00319 0.00318 2.31862 A64 0.84564 0.00000 0.00000 0.00014 0.00014 0.84579 A65 1.56702 0.00000 0.00000 0.00174 0.00174 1.56875 A66 1.42396 0.00000 0.00000 0.00023 0.00024 1.42420 A67 2.08136 0.00000 0.00000 -0.00044 -0.00044 2.08091 A68 2.31899 0.00000 0.00000 -0.00106 -0.00108 2.31791 A69 1.56319 -0.00001 0.00000 0.00521 0.00521 1.56840 A70 1.29238 0.00000 0.00000 -0.00265 -0.00264 1.28974 A71 1.86751 0.00001 0.00000 0.00003 0.00004 1.86755 A72 2.20159 0.00000 0.00000 0.00008 0.00008 2.20167 A73 2.10406 -0.00001 0.00000 -0.00087 -0.00088 2.10318 A74 1.90277 -0.00001 0.00000 -0.00010 -0.00011 1.90266 A75 2.35203 0.00000 0.00000 0.00003 0.00003 2.35206 A76 2.02834 0.00001 0.00000 0.00007 0.00008 2.02842 A77 1.88432 -0.00001 0.00000 0.00002 0.00003 1.88434 A78 1.42036 0.00000 0.00000 0.00243 0.00242 1.42278 D1 0.57100 0.00000 0.00000 -0.00856 -0.00856 0.56244 D2 2.73154 0.00000 0.00000 -0.00913 -0.00914 2.72241 D3 -1.53446 -0.00001 0.00000 -0.01024 -0.01026 -1.54473 D4 -2.95712 0.00000 0.00000 -0.00744 -0.00743 -2.96455 D5 -0.79658 0.00000 0.00000 -0.00800 -0.00800 -0.80458 D6 1.22060 -0.00001 0.00000 -0.00911 -0.00913 1.21147 D7 -0.58902 -0.00001 0.00000 0.00121 0.00121 -0.58781 D8 2.72184 0.00000 0.00000 0.00154 0.00155 2.72338 D9 2.95346 -0.00001 0.00000 0.00008 0.00007 2.95353 D10 -0.01887 0.00000 0.00000 0.00040 0.00040 -0.01846 D11 1.19569 0.00000 0.00000 0.00402 0.00401 1.19970 D12 -1.77663 0.00001 0.00000 0.00435 0.00434 -1.77229 D13 -0.01172 0.00001 0.00000 0.01140 0.01140 -0.00032 D14 2.14924 0.00000 0.00000 0.01160 0.01158 2.16082 D15 -2.10333 0.00000 0.00000 0.01188 0.01187 -2.09146 D16 1.14441 0.00000 0.00000 0.01014 0.01012 1.15453 D17 -2.17387 0.00001 0.00000 0.01232 0.01234 -2.16153 D18 -0.01291 0.00000 0.00000 0.01251 0.01251 -0.00040 D19 2.01771 0.00001 0.00000 0.01280 0.01281 2.03051 D20 -1.01774 0.00001 0.00000 0.01105 0.01106 -1.00668 D21 2.07769 0.00001 0.00000 0.01305 0.01308 2.09077 D22 -2.04453 0.00000 0.00000 0.01324 0.01326 -2.03128 D23 -0.01392 0.00000 0.00000 0.01353 0.01355 -0.00037 D24 -3.04936 0.00000 0.00000 0.01178 0.01180 -3.03757 D25 -0.83350 0.00001 0.00000 0.00802 0.00802 -0.82548 D26 1.32746 0.00000 0.00000 0.00821 0.00820 1.33566 D27 -2.92511 0.00000 0.00000 0.00850 0.00849 -2.91662 D28 0.32263 0.00001 0.00000 0.00675 0.00674 0.32937 D29 -1.16494 0.00001 0.00000 0.00999 0.01000 -1.15494 D30 0.99602 0.00000 0.00000 0.01018 0.01018 1.00620 D31 3.02663 0.00000 0.00000 0.01047 0.01047 3.03711 D32 -0.00881 0.00000 0.00000 0.00872 0.00872 -0.00009 D33 1.55766 0.00000 0.00000 -0.00415 -0.00415 1.55350 D34 2.64756 0.00000 0.00000 -0.00443 -0.00443 2.64313 D35 0.00922 0.00000 0.00000 -0.00911 -0.00911 0.00011 D36 2.01433 0.00002 0.00000 -0.01167 -0.01169 2.00264 D37 -2.79257 0.00000 0.00000 -0.00477 -0.00478 -2.79735 D38 -1.70266 0.00000 0.00000 -0.00505 -0.00506 -1.70772 D39 1.94218 0.00000 0.00000 -0.00974 -0.00974 1.93244 D40 -2.33590 0.00002 0.00000 -0.01230 -0.01231 -2.34821 D41 -0.96344 -0.00002 0.00000 -0.02283 -0.02281 -0.98625 D42 0.12647 -0.00002 0.00000 -0.02311 -0.02309 0.10338 D43 -2.51187 -0.00002 0.00000 -0.02779 -0.02777 -2.53964 D44 -0.50677 0.00000 0.00000 -0.03035 -0.03034 -0.53711 D45 0.96364 -0.00001 0.00000 0.00454 0.00454 0.96818 D46 -0.55342 -0.00001 0.00000 -0.00854 -0.00854 -0.56196 D47 2.97278 -0.00001 0.00000 -0.00791 -0.00791 2.96487 D48 1.20203 -0.00001 0.00000 -0.00737 -0.00737 1.19465 D49 -2.71302 -0.00001 0.00000 -0.00889 -0.00888 -2.72190 D50 0.81318 -0.00001 0.00000 -0.00825 -0.00825 0.80493 D51 -0.95757 -0.00001 0.00000 -0.00771 -0.00771 -0.96529 D52 1.55400 -0.00001 0.00000 -0.00890 -0.00889 1.54511 D53 -1.20298 -0.00001 0.00000 -0.00827 -0.00827 -1.21125 D54 -2.97374 0.00000 0.00000 -0.00773 -0.00773 -2.98146 D55 -0.94650 0.00000 0.00000 -0.00826 -0.00824 -0.95474 D56 -2.78395 -0.00002 0.00000 -0.01406 -0.01405 -2.79800 D57 2.38086 0.00000 0.00000 -0.00895 -0.00894 2.37192 D58 0.58655 0.00001 0.00000 0.00119 0.00118 0.58773 D59 -2.72478 0.00001 0.00000 0.00130 0.00129 -2.72349 D60 -2.95403 0.00000 0.00000 0.00058 0.00058 -2.95345 D61 0.01783 0.00000 0.00000 0.00069 0.00069 0.01851 D62 -1.20343 0.00000 0.00000 0.00377 0.00378 -1.19965 D63 1.76843 0.00000 0.00000 0.00388 0.00389 1.77232 D64 -3.04836 -0.00002 0.00000 -0.00542 -0.00541 -3.05377 D65 -1.10045 -0.00001 0.00000 -0.00630 -0.00630 -1.10675 D66 -0.00244 0.00000 0.00000 0.00238 0.00238 -0.00006 D67 2.97061 0.00000 0.00000 0.00203 0.00203 2.97264 D68 0.80692 0.00000 0.00000 0.00296 0.00295 0.80987 D69 -2.97498 0.00000 0.00000 0.00224 0.00225 -2.97274 D70 -0.00193 0.00000 0.00000 0.00190 0.00190 -0.00003 D71 -2.16562 0.00000 0.00000 0.00282 0.00282 -2.16280 D72 -0.81281 0.00000 0.00000 0.00285 0.00285 -0.80996 D73 2.16024 0.00000 0.00000 0.00250 0.00250 2.16275 D74 -0.00345 0.00000 0.00000 0.00343 0.00343 -0.00002 D75 2.71323 0.00000 0.00000 0.00004 0.00004 2.71327 D76 -1.86406 -0.00001 0.00000 -0.00699 -0.00699 -1.87106 D77 0.00663 0.00000 0.00000 -0.00659 -0.00659 0.00004 D78 2.31918 0.00000 0.00000 -0.00775 -0.00776 2.31143 D79 -1.38441 0.00000 0.00000 0.00028 0.00028 -1.38413 D80 0.32148 -0.00001 0.00000 -0.00675 -0.00675 0.31473 D81 2.19218 0.00000 0.00000 -0.00635 -0.00635 2.18583 D82 -1.77846 0.00000 0.00000 -0.00751 -0.00751 -1.78597 D83 -1.59749 -0.00001 0.00000 -0.00049 -0.00048 -1.59798 D84 -2.71323 0.00000 0.00000 0.00000 0.00001 -2.71323 D85 0.00663 0.00000 0.00000 -0.00658 -0.00658 0.00004 D86 1.87805 0.00001 0.00000 -0.00683 -0.00682 1.87123 D87 -2.30362 0.00000 0.00000 -0.00777 -0.00777 -2.31139 D88 2.49959 -0.00001 0.00000 -0.00016 -0.00016 2.49942 D89 1.38385 0.00000 0.00000 0.00033 0.00033 1.38417 D90 -2.17948 0.00000 0.00000 -0.00625 -0.00626 -2.18574 D91 -0.30805 0.00001 0.00000 -0.00651 -0.00650 -0.31455 D92 1.79346 0.00000 0.00000 -0.00745 -0.00745 1.78601 D93 1.95066 0.00000 0.00000 -0.00142 -0.00143 1.94923 D94 1.52105 0.00000 0.00000 -0.00324 -0.00324 1.51781 D95 2.35672 0.00000 0.00000 -0.00230 -0.00231 2.35441 D96 -0.00431 0.00000 0.00000 -0.00133 -0.00132 -0.00564 D97 -2.68480 0.00000 0.00000 -0.00255 -0.00254 -2.68734 D98 -1.20131 0.00000 0.00000 -0.00120 -0.00121 -1.20252 D99 -1.63092 0.00000 0.00000 -0.00302 -0.00302 -1.63394 D100 -0.79525 0.00001 0.00000 -0.00209 -0.00209 -0.79734 D101 3.12691 0.00000 0.00000 -0.00111 -0.00111 3.12580 D102 0.44642 0.00000 0.00000 -0.00233 -0.00233 0.44410 D103 0.00878 0.00000 0.00000 0.00036 0.00036 0.00914 D104 -3.12460 0.00000 0.00000 0.00019 0.00019 -3.12441 D105 -0.00821 0.00000 0.00000 0.00819 0.00819 -0.00002 D106 0.50193 0.00000 0.00000 0.00666 0.00666 0.50859 D107 -0.45167 0.00000 0.00000 0.00575 0.00576 -0.44591 D108 -0.02044 0.00000 0.00000 0.01211 0.01211 -0.00833 D109 -1.86770 0.00000 0.00000 0.00497 0.00497 -1.86273 D110 1.76558 0.00000 0.00000 0.00679 0.00679 1.77237 D111 0.44004 0.00001 0.00000 0.00583 0.00583 0.44586 D112 0.95018 0.00001 0.00000 0.00431 0.00430 0.95448 D113 -0.00342 0.00000 0.00000 0.00340 0.00340 -0.00002 D114 0.42781 0.00001 0.00000 0.00975 0.00975 0.43755 D115 -1.41945 0.00001 0.00000 0.00262 0.00261 -1.41684 D116 2.21382 0.00001 0.00000 0.00444 0.00443 2.21825 D117 -0.00384 0.00001 0.00000 0.01211 0.01212 0.00827 D118 0.50629 0.00001 0.00000 0.01059 0.01059 0.51688 D119 -0.44730 0.00000 0.00000 0.00968 0.00969 -0.43761 D120 -0.01608 0.00001 0.00000 0.01604 0.01604 -0.00004 D121 -1.86333 0.00001 0.00000 0.00890 0.00890 -1.85443 D122 1.76994 0.00001 0.00000 0.01072 0.01072 1.78066 D123 1.85783 0.00000 0.00000 0.00491 0.00491 1.86273 D124 2.36796 0.00000 0.00000 0.00338 0.00338 2.37134 D125 1.41436 0.00000 0.00000 0.00247 0.00248 1.41684 D126 1.84559 0.00000 0.00000 0.00883 0.00883 1.85442 D127 -0.00166 0.00000 0.00000 0.00169 0.00169 0.00003 D128 -2.65157 0.00000 0.00000 0.00351 0.00351 -2.64806 D129 -1.77874 0.00000 0.00000 0.00655 0.00655 -1.77219 D130 -1.26860 0.00000 0.00000 0.00502 0.00502 -1.26358 D131 -2.22220 0.00000 0.00000 0.00411 0.00412 -2.21808 D132 -1.79097 0.00000 0.00000 0.01047 0.01047 -1.78051 D133 2.64496 0.00000 0.00000 0.00333 0.00333 2.64829 D134 -0.00495 0.00000 0.00000 0.00515 0.00515 0.00020 D135 -0.59100 0.00000 0.00000 0.00549 0.00549 -0.58550 D136 -0.89505 0.00000 0.00000 -0.00011 -0.00010 -0.89514 D137 -2.29718 0.00001 0.00000 0.00506 0.00505 -2.29212 D138 1.39954 0.00001 0.00000 0.00342 0.00342 1.40296 D139 -1.94773 0.00000 0.00000 -0.00162 -0.00162 -1.94934 D140 1.20394 0.00000 0.00000 -0.00160 -0.00160 1.20234 D141 -1.88658 -0.00002 0.00000 0.00234 0.00236 -1.88422 D142 1.26509 -0.00001 0.00000 0.00236 0.00238 1.26746 D143 -1.51444 0.00000 0.00000 -0.00344 -0.00344 -1.51788 D144 1.63723 0.00000 0.00000 -0.00341 -0.00342 1.63381 D145 -2.35189 0.00000 0.00000 -0.00261 -0.00260 -2.35449 D146 0.79978 0.00000 0.00000 -0.00258 -0.00258 0.79719 D147 0.00713 0.00000 0.00000 -0.00153 -0.00153 0.00559 D148 -3.12440 0.00000 0.00000 -0.00151 -0.00151 -3.12591 D149 2.69008 0.00000 0.00000 -0.00293 -0.00292 2.68715 D150 -0.44144 0.00000 0.00000 -0.00290 -0.00290 -0.44435 D151 -0.00982 0.00000 0.00000 0.00069 0.00070 -0.00912 D152 3.12380 0.00000 0.00000 0.00067 0.00068 3.12448 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.023032 0.001800 NO RMS Displacement 0.004607 0.001200 NO Predicted change in Energy=-2.628108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410823 -1.363585 0.173276 2 6 0 0.984705 -0.740330 1.458444 3 6 0 0.981862 0.782290 1.425059 4 6 0 1.406172 1.350230 0.113902 5 6 0 2.344229 0.676037 -0.664626 6 6 0 2.346598 -0.720876 -0.634093 7 1 0 -0.034656 1.169521 1.701833 8 1 0 -0.030271 -1.118819 1.752411 9 1 0 1.698410 -1.089792 2.256348 10 1 0 1.257037 2.434360 -0.019147 11 1 0 2.954893 1.216834 -1.403557 12 1 0 2.959129 -1.291358 -1.348760 13 1 0 1.265430 -2.452983 0.087786 14 1 0 1.693935 1.168897 2.207125 15 6 0 0.020752 1.076436 -2.339877 16 6 0 -0.346543 0.670683 -0.954867 17 6 0 -0.344105 -0.737415 -0.924022 18 6 0 0.024718 -1.202279 -2.289903 19 8 0 0.244078 -0.080048 -3.113119 20 1 0 -0.952272 1.328275 -0.326231 21 1 0 -0.947752 -1.368901 -0.267242 22 8 0 0.160398 -2.293875 -2.818860 23 8 0 0.152609 2.144239 -2.916241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490530 0.000000 3 C 2.521061 1.522988 0.000000 4 C 2.714468 2.521084 1.490546 0.000000 5 C 2.394449 2.891682 2.496822 1.393052 0.000000 6 C 1.393052 2.496766 2.891733 2.394447 1.397249 7 H 3.292798 2.178501 1.122435 2.151782 3.391570 8 H 2.151820 1.122430 2.178483 3.293066 3.834296 9 H 2.120579 1.126121 2.170063 3.260243 3.473805 10 H 3.805925 3.512277 2.211512 1.102398 2.165717 11 H 3.395456 3.987879 3.476025 2.172329 1.100632 12 H 2.172340 3.475971 3.987941 3.395444 2.171816 13 H 1.102377 2.211491 3.512222 3.805906 3.394216 14 H 3.260392 2.169948 1.126117 2.120677 2.985422 15 C 3.768545 4.319385 3.896793 2.831145 2.892288 16 C 2.915354 3.096328 2.727850 2.162420 2.706385 17 C 2.162388 2.727983 3.096107 2.915308 3.048323 18 C 2.830999 3.896804 4.319211 3.768554 3.398489 19 O 3.716067 4.678001 4.677928 3.716157 3.313218 20 H 3.616606 3.349040 2.665707 2.399262 3.377402 21 H 2.399366 2.665987 3.348868 3.616614 3.895744 22 O 3.373704 4.624750 5.305511 4.840718 4.269686 23 O 4.840769 5.305751 4.624873 3.373964 3.468225 6 7 8 9 10 6 C 0.000000 7 H 3.834126 0.000000 8 H 3.391647 2.288903 0.000000 9 H 2.985112 2.900948 1.800870 0.000000 10 H 3.394233 2.496009 4.173806 4.218096 0.000000 11 H 2.171824 4.310811 4.932202 4.504906 2.506328 12 H 1.100633 4.932017 4.310864 3.824505 4.306502 13 H 2.165694 4.173477 2.495960 2.597773 4.888520 14 H 3.474152 1.800929 2.900568 2.259230 2.597799 15 C 3.398469 4.043161 4.644196 5.350921 2.959417 16 C 3.048334 2.721060 3.260629 4.194402 2.560781 17 C 2.706329 3.259950 2.721627 3.796154 3.666417 18 C 2.892159 4.643589 4.043550 4.845853 4.460951 19 O 3.313129 4.982256 4.982740 5.653834 4.113514 20 H 3.895683 2.231650 3.340524 4.420732 2.489733 21 H 3.377463 3.339848 2.232332 3.667230 4.403117 22 O 3.467997 5.698230 4.723730 5.438109 5.603322 23 O 4.269739 4.723531 5.698886 6.293181 3.114014 11 12 13 14 15 11 H 0.000000 12 H 2.508794 0.000000 13 H 4.306501 2.506322 0.000000 14 H 3.824832 4.505318 4.218202 0.000000 15 C 3.083114 3.901643 4.460893 4.845958 0.000000 16 C 3.376253 3.864223 3.666452 3.796045 1.489225 17 C 3.864251 3.376183 2.560768 4.194247 2.329768 18 C 3.901749 3.082929 2.959228 5.350890 2.279266 19 O 3.457314 3.457128 4.113365 5.653932 1.408983 20 H 4.054503 4.817375 4.403127 3.666838 2.250549 21 H 4.817455 4.054554 2.489870 4.420567 3.348654 22 O 4.705036 3.316493 3.113679 6.293095 3.407040 23 O 3.316789 4.704985 5.603303 5.438368 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408438 0.000000 18 C 2.329837 1.489215 0.000000 19 O 2.360186 2.360135 1.408973 0.000000 20 H 1.092941 2.234793 3.348765 3.343856 0.000000 21 H 2.234767 1.092943 2.250471 3.343743 2.697825 22 O 3.538370 2.503498 1.220568 2.234865 4.535549 23 O 2.503499 3.538304 3.407028 2.234856 2.931674 21 22 23 21 H 0.000000 22 O 2.931609 0.000000 23 O 4.535432 4.439190 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303533 1.357183 0.296890 2 6 0 2.401894 0.761414 -0.515725 3 6 0 2.401729 -0.761575 -0.515872 4 6 0 1.303492 -1.357285 0.296982 5 6 0 0.846080 -0.698631 1.436079 6 6 0 0.846066 0.698618 1.436017 7 1 0 2.352238 -1.144435 -1.569831 8 1 0 2.352906 1.144467 -1.569631 9 1 0 3.376426 1.129467 -0.087972 10 1 0 1.153331 -2.444322 0.191695 11 1 0 0.348925 -1.254379 2.245629 12 1 0 0.348870 1.254415 2.245509 13 1 0 1.153416 2.444198 0.191544 14 1 0 3.376385 -1.129763 -0.088530 15 6 0 -1.467093 -1.139579 -0.243244 16 6 0 -0.277366 -0.704303 -1.026107 17 6 0 -0.277300 0.704135 -1.026144 18 6 0 -1.466926 1.139687 -0.243300 19 8 0 -2.154989 0.000122 0.218399 20 1 0 0.142202 -1.349057 -1.802493 21 1 0 0.142191 1.348767 -1.802675 22 8 0 -1.949281 2.219701 0.057849 23 8 0 -1.949674 -2.219489 0.057915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578058 0.8580747 0.6509339 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6202418131 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047837450E-01 A.U. after 13 cycles Convg = 0.5171D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008897 -0.000014915 -0.000003501 2 6 -0.000010999 0.000007507 -0.000010408 3 6 0.000003695 -0.000014928 -0.000009152 4 6 0.000007027 0.000020340 0.000004211 5 6 -0.000009918 0.000004199 0.000010328 6 6 -0.000002278 0.000001077 0.000005930 7 1 0.000000685 -0.000011234 0.000006697 8 1 -0.000006180 0.000010039 -0.000002688 9 1 0.000004763 0.000012639 -0.000004285 10 1 0.000008729 -0.000019711 0.000004286 11 1 -0.000000132 -0.000000821 0.000001779 12 1 -0.000000960 -0.000000209 0.000002084 13 1 0.000003542 0.000005946 0.000000426 14 1 0.000002198 0.000002301 -0.000008978 15 6 0.000007269 -0.000008104 -0.000012758 16 6 -0.000009113 0.000040433 -0.000001561 17 6 -0.000028903 -0.000059692 0.000027836 18 6 0.000011853 0.000020099 -0.000014024 19 8 0.000000475 0.000004799 0.000002930 20 1 0.000002959 -0.000002976 -0.000006135 21 1 0.000010655 0.000002637 0.000006659 22 8 -0.000003453 0.000006470 -0.000000398 23 8 -0.000000812 -0.000005896 0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059692 RMS 0.000012668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021119 RMS 0.000003670 Search for a saddle point. Step number 9 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03762 0.00048 0.00222 0.00452 0.00512 Eigenvalues --- 0.00618 0.00685 0.00787 0.00819 0.00938 Eigenvalues --- 0.01036 0.01351 0.01408 0.01437 0.01676 Eigenvalues --- 0.01718 0.01744 0.02062 0.02101 0.02267 Eigenvalues --- 0.02361 0.02464 0.02580 0.02601 0.02675 Eigenvalues --- 0.03410 0.03664 0.03707 0.04766 0.05013 Eigenvalues --- 0.05194 0.05534 0.05776 0.07087 0.08954 Eigenvalues --- 0.09699 0.10338 0.13322 0.15445 0.20268 Eigenvalues --- 0.21099 0.25017 0.26430 0.26947 0.27973 Eigenvalues --- 0.28862 0.31442 0.31525 0.32905 0.33610 Eigenvalues --- 0.34237 0.34777 0.35020 0.35269 0.35949 Eigenvalues --- 0.38278 0.38829 0.41053 0.42805 0.53054 Eigenvalues --- 0.64565 1.17533 1.18267 Eigenvectors required to have negative eigenvalues: R4 R17 R25 R24 R9 1 -0.35496 -0.35043 -0.21534 -0.20998 -0.17047 R18 R5 D1 D7 D58 1 -0.16297 -0.14583 0.13295 -0.12749 0.12235 RFO step: Lambda0=2.130328657D-10 Lambda=-3.75765144D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009243 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R2 2.63249 -0.00001 0.00000 0.00000 0.00000 2.63248 R3 2.08319 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R4 4.08632 0.00000 0.00000 0.00001 0.00001 4.08634 R5 4.53415 0.00000 0.00000 -0.00010 -0.00010 4.53405 R6 2.87803 -0.00001 0.00000 -0.00004 -0.00004 2.87799 R7 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R8 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R9 5.15514 -0.00001 0.00000 -0.00019 -0.00019 5.15495 R10 5.03798 0.00000 0.00000 -0.00025 -0.00025 5.03773 R11 2.81672 -0.00001 0.00000 -0.00003 -0.00003 2.81669 R12 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 5.03746 0.00000 0.00000 0.00015 0.00015 5.03760 R15 2.63249 -0.00001 0.00000 0.00000 0.00000 2.63248 R16 2.08323 -0.00001 0.00000 -0.00007 -0.00007 2.08316 R17 4.08638 0.00000 0.00000 -0.00007 -0.00007 4.08631 R18 4.53395 0.00000 0.00000 0.00004 0.00004 4.53399 R19 2.64042 0.00000 0.00000 -0.00002 -0.00002 2.64040 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 5.11433 0.00000 0.00000 0.00001 0.00001 5.11434 R22 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R23 5.11422 0.00000 0.00000 0.00013 0.00013 5.11435 R24 4.83917 0.00000 0.00000 0.00004 0.00004 4.83922 R25 4.83915 0.00000 0.00000 0.00010 0.00010 4.83925 R26 2.81423 0.00001 0.00000 0.00001 0.00001 2.81424 R27 2.66259 -0.00001 0.00000 -0.00005 -0.00005 2.66255 R28 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R29 2.66156 0.00002 0.00000 0.00010 0.00010 2.66166 R30 2.06536 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R31 2.81421 0.00001 0.00000 0.00003 0.00003 2.81424 R32 2.06536 0.00000 0.00000 -0.00003 -0.00003 2.06534 R33 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R34 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.09306 -0.00001 0.00000 -0.00004 -0.00004 2.09301 A2 2.02905 0.00000 0.00000 0.00003 0.00003 2.02908 A3 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A4 2.15909 0.00000 0.00000 0.00006 0.00006 2.15915 A5 1.42420 0.00000 0.00000 0.00004 0.00004 1.42424 A6 1.98196 0.00000 0.00000 0.00003 0.00003 1.98199 A7 1.92126 0.00000 0.00000 0.00004 0.00004 1.92130 A8 1.87546 0.00000 0.00000 0.00001 0.00001 1.87547 A9 1.91896 0.00000 0.00000 -0.00007 -0.00007 1.91890 A10 1.90389 -0.00001 0.00000 -0.00011 -0.00011 1.90378 A11 1.54967 0.00000 0.00000 0.00013 0.00013 1.54980 A12 1.79279 0.00000 0.00000 0.00018 0.00018 1.79297 A13 1.85760 0.00000 0.00000 0.00010 0.00010 1.85770 A14 1.35781 0.00000 0.00000 -0.00016 -0.00016 1.35765 A15 0.96983 0.00000 0.00000 -0.00013 -0.00013 0.96970 A16 2.75939 0.00000 0.00000 0.00003 0.00003 2.75942 A17 2.57711 0.00000 0.00000 -0.00009 -0.00009 2.57702 A18 1.98197 0.00001 0.00000 0.00002 0.00002 1.98199 A19 1.91898 -0.00001 0.00000 -0.00008 -0.00008 1.91890 A20 1.90374 0.00000 0.00000 0.00004 0.00004 1.90378 A21 1.79315 0.00000 0.00000 -0.00015 -0.00015 1.79300 A22 1.92118 0.00000 0.00000 0.00012 0.00012 1.92130 A23 1.87558 -0.00001 0.00000 -0.00012 -0.00012 1.87546 A24 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A25 0.96944 0.00000 0.00000 0.00022 0.00022 0.96967 A26 2.57685 0.00000 0.00000 0.00014 0.00014 2.57699 A27 2.09311 -0.00001 0.00000 -0.00009 -0.00009 2.09302 A28 2.02903 0.00000 0.00000 0.00004 0.00004 2.02907 A29 1.65519 0.00000 0.00000 0.00004 0.00004 1.65523 A30 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A31 2.15913 0.00000 0.00000 0.00003 0.00003 2.15916 A32 1.42415 0.00000 0.00000 0.00009 0.00009 1.42424 A33 2.06324 0.00000 0.00000 0.00002 0.00002 2.06326 A34 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A35 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10012 A36 1.57285 0.00000 0.00000 0.00002 0.00002 1.57287 A37 2.07214 0.00000 0.00000 0.00006 0.00006 2.07219 A38 2.06324 0.00000 0.00000 0.00002 0.00002 2.06326 A39 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A40 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A41 1.57288 0.00000 0.00000 0.00000 0.00000 1.57288 A42 2.07212 0.00000 0.00000 0.00007 0.00007 2.07218 A43 1.90271 0.00000 0.00000 0.00002 0.00002 1.90272 A44 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35203 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 1.74582 0.00000 0.00000 -0.00013 -0.00013 1.74569 A47 1.87753 0.00000 0.00000 0.00005 0.00005 1.87758 A48 0.84578 0.00000 0.00000 -0.00002 -0.00002 0.84576 A49 1.42426 0.00000 0.00000 -0.00010 -0.00010 1.42416 A50 1.56870 0.00000 0.00000 0.00002 0.00002 1.56873 A51 2.08076 0.00000 0.00000 0.00006 0.00006 2.08082 A52 1.56854 0.00000 0.00000 -0.00012 -0.00012 1.56841 A53 2.31784 -0.00001 0.00000 0.00002 0.00002 2.31786 A54 1.28960 0.00000 0.00000 0.00008 0.00008 1.28968 A55 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A56 2.10329 0.00000 0.00000 0.00000 0.00000 2.10330 A57 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A58 1.87761 0.00000 0.00000 -0.00005 -0.00005 1.87756 A59 1.74572 0.00000 0.00000 -0.00004 -0.00004 1.74568 A60 0.95471 0.00000 0.00000 -0.00001 -0.00001 0.95470 A61 0.86064 0.00000 0.00000 0.00002 0.00002 0.86066 A62 1.59184 0.00000 0.00000 -0.00007 -0.00007 1.59177 A63 2.31862 0.00000 0.00000 -0.00002 -0.00002 2.31860 A64 0.84579 0.00000 0.00000 -0.00003 -0.00003 0.84576 A65 1.56875 0.00000 0.00000 -0.00004 -0.00004 1.56871 A66 1.42420 0.00000 0.00000 -0.00007 -0.00007 1.42414 A67 2.08091 0.00000 0.00000 -0.00007 -0.00007 2.08084 A68 2.31791 0.00000 0.00000 -0.00007 -0.00007 2.31784 A69 1.56840 0.00000 0.00000 0.00002 0.00002 1.56842 A70 1.28974 0.00000 0.00000 -0.00005 -0.00005 1.28969 A71 1.86755 -0.00001 0.00000 -0.00008 -0.00008 1.86747 A72 2.20167 0.00000 0.00000 0.00004 0.00004 2.20171 A73 2.10318 0.00000 0.00000 0.00012 0.00012 2.10330 A74 1.90266 0.00000 0.00000 0.00006 0.00006 1.90273 A75 2.35206 0.00000 0.00000 -0.00003 -0.00003 2.35203 A76 2.02842 0.00000 0.00000 -0.00003 -0.00003 2.02839 A77 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A78 1.42278 0.00000 0.00000 -0.00006 -0.00006 1.42271 D1 0.56244 0.00000 0.00000 -0.00020 -0.00020 0.56224 D2 2.72241 0.00000 0.00000 -0.00024 -0.00024 2.72217 D3 -1.54473 0.00000 0.00000 -0.00009 -0.00009 -1.54481 D4 -2.96455 0.00000 0.00000 -0.00023 -0.00023 -2.96477 D5 -0.80458 0.00000 0.00000 -0.00026 -0.00026 -0.80484 D6 1.21147 0.00000 0.00000 -0.00011 -0.00011 1.21136 D7 -0.58781 0.00000 0.00000 0.00002 0.00002 -0.58779 D8 2.72338 0.00000 0.00000 -0.00001 -0.00001 2.72337 D9 2.95353 0.00000 0.00000 0.00004 0.00004 2.95357 D10 -0.01846 0.00000 0.00000 0.00002 0.00002 -0.01845 D11 1.19970 0.00000 0.00000 -0.00007 -0.00007 1.19964 D12 -1.77229 0.00000 0.00000 -0.00009 -0.00009 -1.77238 D13 -0.00032 0.00000 0.00000 0.00029 0.00029 -0.00003 D14 2.16082 0.00000 0.00000 0.00040 0.00040 2.16122 D15 -2.09146 0.00000 0.00000 0.00040 0.00040 -2.09106 D16 1.15453 0.00000 0.00000 0.00020 0.00020 1.15473 D17 -2.16153 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D36 2.00264 -0.00001 0.00000 -0.00030 -0.00030 2.00234 D37 -2.79735 0.00000 0.00000 -0.00019 -0.00019 -2.79754 D38 -1.70772 0.00000 0.00000 -0.00023 -0.00023 -1.70795 D39 1.93244 0.00000 0.00000 -0.00018 -0.00018 1.93226 D40 -2.34821 -0.00001 0.00000 -0.00038 -0.00038 -2.34860 D41 -0.98625 0.00000 0.00000 -0.00029 -0.00029 -0.98654 D42 0.10338 0.00000 0.00000 -0.00033 -0.00033 0.10305 D43 -2.53964 0.00000 0.00000 -0.00029 -0.00029 -2.53993 D44 -0.53711 -0.00001 0.00000 -0.00049 -0.00049 -0.53760 D45 0.96818 0.00001 0.00000 0.00008 0.00008 0.96826 D46 -0.56196 0.00000 0.00000 -0.00024 -0.00024 -0.56220 D47 2.96487 0.00000 0.00000 -0.00007 -0.00007 2.96480 D48 1.19465 0.00000 0.00000 -0.00019 -0.00019 1.19446 D49 -2.72190 0.00000 0.00000 -0.00024 -0.00024 -2.72214 D50 0.80493 0.00000 0.00000 -0.00007 -0.00007 0.80486 D51 -0.96529 0.00000 0.00000 -0.00019 -0.00019 -0.96548 D52 1.54511 0.00000 0.00000 -0.00026 -0.00026 1.54485 D53 -1.21125 0.00000 0.00000 -0.00009 -0.00009 -1.21134 D54 -2.98146 0.00000 0.00000 -0.00021 -0.00021 -2.98168 D55 -0.95474 0.00000 0.00000 -0.00010 -0.00010 -0.95484 D56 -2.79800 0.00001 0.00000 -0.00011 -0.00011 -2.79811 D57 2.37192 0.00000 0.00000 -0.00041 -0.00041 2.37151 D58 0.58773 0.00000 0.00000 0.00006 0.00006 0.58779 D59 -2.72349 0.00000 0.00000 0.00011 0.00011 -2.72338 D60 -2.95345 0.00000 0.00000 -0.00010 -0.00010 -2.95355 D61 0.01851 0.00000 0.00000 -0.00005 -0.00005 0.01846 D62 -1.19965 0.00000 0.00000 0.00004 0.00004 -1.19961 D63 1.77232 0.00000 0.00000 0.00009 0.00009 1.77241 D64 -3.05377 0.00001 0.00000 0.00004 0.00004 -3.05374 D65 -1.10675 0.00000 0.00000 0.00002 0.00002 -1.10673 D66 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D67 2.97264 0.00000 0.00000 0.00008 0.00008 2.97272 D68 0.80987 0.00000 0.00000 -0.00001 -0.00001 0.80987 D69 -2.97274 0.00000 0.00000 0.00000 0.00000 -2.97273 D70 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D71 -2.16280 0.00000 0.00000 -0.00006 -0.00006 -2.16286 D72 -0.80996 0.00000 0.00000 0.00008 0.00008 -0.80987 D73 2.16275 0.00000 0.00000 0.00011 0.00011 2.16285 D74 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D75 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 D76 -1.87106 0.00000 0.00000 -0.00007 -0.00007 -1.87112 D77 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D78 2.31143 0.00000 0.00000 -0.00002 -0.00002 2.31140 D79 -1.38413 0.00000 0.00000 0.00002 0.00002 -1.38410 D80 0.31473 0.00000 0.00000 -0.00004 -0.00004 0.31469 D81 2.18583 0.00000 0.00000 -0.00003 -0.00003 2.18581 D82 -1.78597 0.00000 0.00000 0.00000 0.00000 -1.78597 D83 -1.59798 0.00000 0.00000 0.00000 0.00000 -1.59798 D84 -2.71323 0.00000 0.00000 -0.00004 -0.00004 -2.71326 D85 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D86 1.87123 0.00000 0.00000 -0.00012 -0.00012 1.87111 D87 -2.31139 0.00000 0.00000 -0.00003 -0.00003 -2.31142 D88 2.49942 0.00000 0.00000 -0.00003 -0.00003 2.49940 D89 1.38417 0.00000 0.00000 -0.00006 -0.00006 1.38411 D90 -2.18574 0.00000 0.00000 -0.00008 -0.00008 -2.18582 D91 -0.31455 -0.00001 0.00000 -0.00015 -0.00015 -0.31471 D92 1.78601 0.00000 0.00000 -0.00006 -0.00006 1.78595 D93 1.94923 0.00000 0.00000 -0.00004 -0.00004 1.94919 D94 1.51781 0.00000 0.00000 -0.00006 -0.00006 1.51775 D95 2.35441 0.00000 0.00000 -0.00007 -0.00007 2.35434 D96 -0.00564 0.00000 0.00000 -0.00005 -0.00005 -0.00568 D97 -2.68734 0.00000 0.00000 -0.00005 -0.00005 -2.68739 D98 -1.20252 0.00000 0.00000 -0.00004 -0.00004 -1.20256 D99 -1.63394 0.00000 0.00000 -0.00006 -0.00006 -1.63399 D100 -0.79734 0.00000 0.00000 -0.00007 -0.00007 -0.79741 D101 3.12580 0.00000 0.00000 -0.00004 -0.00004 3.12576 D102 0.44410 0.00000 0.00000 -0.00005 -0.00005 0.44405 D103 0.00914 0.00000 0.00000 0.00007 0.00007 0.00921 D104 -3.12441 0.00000 0.00000 0.00007 0.00007 -3.12434 D105 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D106 0.50859 0.00000 0.00000 0.00004 0.00004 0.50863 D107 -0.44591 0.00000 0.00000 0.00005 0.00005 -0.44586 D108 -0.00833 0.00000 0.00000 0.00002 0.00002 -0.00831 D109 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0.00000 0.00000 0.00000 0.00003 D128 -2.64806 0.00000 0.00000 -0.00019 -0.00019 -2.64826 D129 -1.77219 0.00000 0.00000 -0.00009 -0.00009 -1.77228 D130 -1.26358 0.00000 0.00000 -0.00007 -0.00007 -1.26365 D131 -2.21808 0.00000 0.00000 -0.00006 -0.00006 -2.21814 D132 -1.78051 0.00000 0.00000 -0.00009 -0.00009 -1.78059 D133 2.64829 0.00000 0.00000 0.00001 0.00001 2.64830 D134 0.00020 0.00000 0.00000 -0.00018 -0.00018 0.00002 D135 -0.58550 0.00000 0.00000 0.00004 0.00004 -0.58547 D136 -0.89514 0.00000 0.00000 0.00003 0.00003 -0.89511 D137 -2.29212 0.00000 0.00000 0.00013 0.00013 -2.29199 D138 1.40296 0.00000 0.00000 0.00011 0.00011 1.40307 D139 -1.94934 0.00000 0.00000 0.00014 0.00014 -1.94920 D140 1.20234 0.00000 0.00000 0.00020 0.00020 1.20254 D141 -1.88422 0.00001 0.00000 0.00025 0.00025 -1.88397 D142 1.26746 0.00001 0.00000 0.00031 0.00031 1.26778 D143 -1.51788 0.00000 0.00000 0.00010 0.00010 -1.51778 D144 1.63381 0.00000 0.00000 0.00016 0.00016 1.63397 D145 -2.35449 0.00000 0.00000 0.00014 0.00014 -2.35435 D146 0.79719 0.00000 0.00000 0.00020 0.00020 0.79739 D147 0.00559 0.00000 0.00000 0.00004 0.00004 0.00564 D148 -3.12591 0.00000 0.00000 0.00011 0.00011 -3.12580 D149 2.68715 0.00000 0.00000 0.00020 0.00020 2.68736 D150 -0.44435 0.00000 0.00000 0.00027 0.00027 -0.44408 D151 -0.00912 0.00000 0.00000 -0.00007 -0.00007 -0.00920 D152 3.12448 0.00000 0.00000 -0.00012 -0.00012 3.12436 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.868179D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,13) 1.1024 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1624 -DE/DX = 0.0 ! ! R5 R(1,21) 2.3994 -DE/DX = 0.0 ! ! R6 R(2,3) 1.523 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1224 -DE/DX = 0.0 ! ! R8 R(2,9) 1.1261 -DE/DX = 0.0 ! ! R9 R(2,17) 2.728 -DE/DX = 0.0 ! ! R10 R(2,21) 2.666 -DE/DX = 0.0 ! ! R11 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R12 R(3,7) 1.1224 -DE/DX = 0.0 ! ! R13 R(3,14) 1.1261 -DE/DX = 0.0 ! ! R14 R(3,20) 2.6657 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R16 R(4,10) 1.1024 -DE/DX = 0.0 ! ! R17 R(4,16) 2.1624 -DE/DX = 0.0 ! ! R18 R(4,20) 2.3993 -DE/DX = 0.0 ! ! R19 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R20 R(5,11) 1.1006 -DE/DX = 0.0 ! ! R21 R(5,16) 2.7064 -DE/DX = 0.0 ! ! R22 R(6,12) 1.1006 -DE/DX = 0.0 ! ! R23 R(6,17) 2.7063 -DE/DX = 0.0 ! ! R24 R(10,16) 2.5608 -DE/DX = 0.0 ! ! R25 R(13,17) 2.5608 -DE/DX = 0.0 ! ! R26 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R27 R(15,19) 1.409 -DE/DX = 0.0 ! ! R28 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R29 R(16,17) 1.4084 -DE/DX = 0.0 ! ! R30 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R31 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R32 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R33 R(18,19) 1.409 -DE/DX = 0.0 ! ! R34 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9232 -DE/DX = 0.0 ! ! A2 A(2,1,13) 116.2559 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.9726 -DE/DX = 0.0 ! ! A4 A(6,1,21) 123.7065 -DE/DX = 0.0 ! ! A5 A(13,1,21) 81.6004 -DE/DX = 0.0 ! ! A6 A(1,2,3) 113.5579 -DE/DX = 0.0 ! ! A7 A(1,2,8) 110.08 -DE/DX = 0.0 ! ! A8 A(1,2,9) 107.4561 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.9486 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.0846 -DE/DX = 0.0 ! ! A11 A(3,2,17) 88.7897 -DE/DX = 0.0 ! ! A12 A(3,2,21) 102.7193 -DE/DX = 0.0 ! ! A13 A(8,2,9) 106.4327 -DE/DX = 0.0 ! ! A14 A(8,2,17) 77.7967 -DE/DX = 0.0 ! ! A15 A(8,2,21) 55.5672 -DE/DX = 0.0 ! ! A16 A(9,2,17) 158.1013 -DE/DX = 0.0 ! ! A17 A(9,2,21) 147.6574 -DE/DX = 0.0 ! ! A18 A(2,3,4) 113.5586 -DE/DX = 0.0 ! ! A19 A(2,3,7) 109.9496 -DE/DX = 0.0 ! ! A20 A(2,3,14) 109.0761 -DE/DX = 0.0 ! ! A21 A(2,3,20) 102.7398 -DE/DX = 0.0 ! ! A22 A(4,3,7) 110.0756 -DE/DX = 0.0 ! ! A23 A(4,3,14) 107.4627 -DE/DX = 0.0 ! ! A24 A(7,3,14) 106.4376 -DE/DX = 0.0 ! ! A25 A(7,3,20) 55.5451 -DE/DX = 0.0 ! ! A26 A(14,3,20) 147.6428 -DE/DX = 0.0 ! ! A27 A(3,4,5) 119.9266 -DE/DX = 0.0 ! ! A28 A(3,4,10) 116.2551 -DE/DX = 0.0 ! ! A29 A(3,4,16) 94.8353 -DE/DX = 0.0 ! ! A30 A(5,4,10) 119.9732 -DE/DX = 0.0 ! ! A31 A(5,4,20) 123.7091 -DE/DX = 0.0 ! ! A32 A(10,4,20) 81.5978 -DE/DX = 0.0 ! ! A33 A(4,5,6) 118.215 -DE/DX = 0.0 ! ! A34 A(4,5,11) 120.7318 -DE/DX = 0.0 ! ! A35 A(6,5,11) 120.3289 -DE/DX = 0.0 ! ! A36 A(6,5,16) 90.1175 -DE/DX = 0.0 ! ! A37 A(11,5,16) 118.7247 -DE/DX = 0.0 ! ! A38 A(1,6,5) 118.2151 -DE/DX = 0.0 ! ! A39 A(1,6,12) 120.7327 -DE/DX = 0.0 ! ! A40 A(5,6,12) 120.3281 -DE/DX = 0.0 ! ! A41 A(5,6,17) 90.1193 -DE/DX = 0.0 ! ! A42 A(12,6,17) 118.7235 -DE/DX = 0.0 ! ! A43 A(16,15,19) 109.0171 -DE/DX = 0.0 ! ! A44 A(16,15,23) 134.7623 -DE/DX = 0.0 ! ! A45 A(19,15,23) 116.2185 -DE/DX = 0.0 ! ! A46 A(4,16,15) 100.0282 -DE/DX = 0.0 ! ! A47 A(4,16,17) 107.5748 -DE/DX = 0.0 ! ! A48 A(5,16,10) 48.4599 -DE/DX = 0.0 ! ! A49 A(5,16,15) 81.6041 -DE/DX = 0.0 ! ! A50 A(5,16,17) 89.8802 -DE/DX = 0.0 ! ! A51 A(5,16,20) 119.2189 -DE/DX = 0.0 ! ! A52 A(10,16,15) 89.8705 -DE/DX = 0.0 ! ! A53 A(10,16,17) 132.8025 -DE/DX = 0.0 ! ! A54 A(10,16,20) 73.8887 -DE/DX = 0.0 ! ! A55 A(15,16,17) 106.9978 -DE/DX = 0.0 ! ! A56 A(15,16,20) 120.5099 -DE/DX = 0.0 ! ! A57 A(17,16,20) 126.1491 -DE/DX = 0.0 ! ! A58 A(1,17,16) 107.579 -DE/DX = 0.0 ! ! A59 A(1,17,18) 100.0225 -DE/DX = 0.0 ! ! A60 A(2,17,6) 54.7008 -DE/DX = 0.0 ! ! A61 A(2,17,13) 49.311 -DE/DX = 0.0 ! ! A62 A(2,17,16) 91.2055 -DE/DX = 0.0 ! ! A63 A(2,17,18) 132.8471 -DE/DX = 0.0 ! ! A64 A(6,17,13) 48.4601 -DE/DX = 0.0 ! ! A65 A(6,17,16) 89.8829 -DE/DX = 0.0 ! ! A66 A(6,17,18) 81.6009 -DE/DX = 0.0 ! ! A67 A(6,17,21) 119.2275 -DE/DX = 0.0 ! ! A68 A(13,17,16) 132.8063 -DE/DX = 0.0 ! ! A69 A(13,17,18) 89.8628 -DE/DX = 0.0 ! ! A70 A(13,17,21) 73.8966 -DE/DX = 0.0 ! ! A71 A(16,17,18) 107.0029 -DE/DX = 0.0 ! ! A72 A(16,17,21) 126.1464 -DE/DX = 0.0 ! ! A73 A(18,17,21) 120.5035 -DE/DX = 0.0 ! ! A74 A(17,18,19) 109.0147 -DE/DX = 0.0 ! ! A75 A(17,18,22) 134.7632 -DE/DX = 0.0 ! ! A76 A(19,18,22) 116.2199 -DE/DX = 0.0 ! ! A77 A(15,19,18) 107.9648 -DE/DX = 0.0 ! ! A78 A(3,20,16) 81.5192 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.2254 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 155.9824 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -88.5063 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -169.8559 -DE/DX = 0.0 ! ! D5 D(13,1,2,8) -46.099 -DE/DX = 0.0 ! ! D6 D(13,1,2,9) 69.4123 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -33.6791 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 156.0382 -DE/DX = 0.0 ! ! D9 D(13,1,6,5) 169.2247 -DE/DX = 0.0 ! ! D10 D(13,1,6,12) -1.0579 -DE/DX = 0.0 ! ! D11 D(21,1,6,5) 68.7378 -DE/DX = 0.0 ! ! D12 D(21,1,6,12) -101.5449 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0183 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 123.8058 -DE/DX = 0.0 ! ! D15 D(1,2,3,14) -119.8317 -DE/DX = 0.0 ! ! D16 D(1,2,3,20) 66.1498 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -123.8468 -DE/DX = 0.0 ! ! D18 D(8,2,3,7) -0.0228 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) 116.3397 -DE/DX = 0.0 ! ! D20 D(8,2,3,20) -57.6788 -DE/DX = 0.0 ! ! D21 D(9,2,3,4) 119.7923 -DE/DX = 0.0 ! ! D22 D(9,2,3,7) -116.3836 -DE/DX = 0.0 ! ! D23 D(9,2,3,14) -0.0212 -DE/DX = 0.0 ! ! D24 D(9,2,3,20) -174.0397 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) -47.2965 -DE/DX = 0.0 ! ! D26 D(17,2,3,7) 76.5275 -DE/DX = 0.0 ! ! D27 D(17,2,3,14) -167.11 -DE/DX = 0.0 ! ! D28 D(17,2,3,20) 18.8715 -DE/DX = 0.0 ! ! D29 D(21,2,3,4) -66.1732 -DE/DX = 0.0 ! ! D30 D(21,2,3,7) 57.6509 -DE/DX = 0.0 ! ! D31 D(21,2,3,14) 174.0134 -DE/DX = 0.0 ! ! D32 D(21,2,3,20) -0.0052 -DE/DX = 0.0 ! ! D33 D(3,2,17,6) 89.0091 -DE/DX = 0.0 ! ! D34 D(3,2,17,13) 151.4402 -DE/DX = 0.0 ! ! D35 D(3,2,17,16) 0.0063 -DE/DX = 0.0 ! ! D36 D(3,2,17,18) 114.7429 -DE/DX = 0.0 ! ! D37 D(8,2,17,6) -160.2764 -DE/DX = 0.0 ! ! D38 D(8,2,17,13) -97.8454 -DE/DX = 0.0 ! ! D39 D(8,2,17,16) 110.7207 -DE/DX = 0.0 ! ! D40 D(8,2,17,18) -134.5426 -DE/DX = 0.0 ! ! D41 D(9,2,17,6) -56.508 -DE/DX = 0.0 ! ! D42 D(9,2,17,13) 5.923 -DE/DX = 0.0 ! ! D43 D(9,2,17,16) -145.5109 -DE/DX = 0.0 ! ! D44 D(9,2,17,18) -30.7742 -DE/DX = 0.0 ! ! D45 D(17,2,21,1) 55.4725 -DE/DX = 0.0 ! ! D46 D(2,3,4,5) -32.1979 -DE/DX = 0.0 ! ! D47 D(2,3,4,10) 169.8746 -DE/DX = 0.0 ! ! D48 D(2,3,4,16) 68.4486 -DE/DX = 0.0 ! ! D49 D(7,3,4,5) -155.9534 -DE/DX = 0.0 ! ! D50 D(7,3,4,10) 46.1191 -DE/DX = 0.0 ! ! D51 D(7,3,4,16) -55.3068 -DE/DX = 0.0 ! ! D52 D(14,3,4,5) 88.5282 -DE/DX = 0.0 ! ! D53 D(14,3,4,10) -69.3993 -DE/DX = 0.0 ! ! D54 D(14,3,4,16) -170.8253 -DE/DX = 0.0 ! ! D55 D(2,3,20,16) -54.7028 -DE/DX = 0.0 ! ! D56 D(7,3,20,16) -160.3136 -DE/DX = 0.0 ! ! D57 D(14,3,20,16) 135.901 -DE/DX = 0.0 ! ! D58 D(3,4,5,6) 33.6745 -DE/DX = 0.0 ! ! D59 D(3,4,5,11) -156.0443 -DE/DX = 0.0 ! ! D60 D(10,4,5,6) -169.2204 -DE/DX = 0.0 ! ! D61 D(10,4,5,11) 1.0608 -DE/DX = 0.0 ! ! D62 D(20,4,5,6) -68.7349 -DE/DX = 0.0 ! ! D63 D(20,4,5,11) 101.5463 -DE/DX = 0.0 ! ! D64 D(3,4,16,15) -174.9684 -DE/DX = 0.0 ! ! D65 D(3,4,16,17) -63.4121 -DE/DX = 0.0 ! ! D66 D(4,5,6,1) -0.0035 -DE/DX = 0.0 ! ! D67 D(4,5,6,12) 170.32 -DE/DX = 0.0 ! ! D68 D(4,5,6,17) 46.4024 -DE/DX = 0.0 ! ! D69 D(11,5,6,1) -170.3253 -DE/DX = 0.0 ! ! D70 D(11,5,6,12) -0.0019 -DE/DX = 0.0 ! ! D71 D(11,5,6,17) -123.9194 -DE/DX = 0.0 ! ! D72 D(16,5,6,1) -46.4072 -DE/DX = 0.0 ! ! D73 D(16,5,6,12) 123.9162 -DE/DX = 0.0 ! ! D74 D(16,5,6,17) -0.0013 -DE/DX = 0.0 ! ! D75 D(6,5,16,10) 155.459 -DE/DX = 0.0 ! ! D76 D(6,5,16,15) -107.2036 -DE/DX = 0.0 ! ! D77 D(6,5,16,17) 0.0025 -DE/DX = 0.0 ! ! D78 D(6,5,16,20) 132.435 -DE/DX = 0.0 ! ! D79 D(11,5,16,10) -79.3047 -DE/DX = 0.0 ! ! D80 D(11,5,16,15) 18.0327 -DE/DX = 0.0 ! ! D81 D(11,5,16,17) 125.2389 -DE/DX = 0.0 ! ! D82 D(11,5,16,20) -102.3287 -DE/DX = 0.0 ! ! D83 D(5,6,17,2) -91.5575 -DE/DX = 0.0 ! ! D84 D(5,6,17,13) -155.4566 -DE/DX = 0.0 ! ! D85 D(5,6,17,16) 0.0025 -DE/DX = 0.0 ! ! D86 D(5,6,17,18) 107.2136 -DE/DX = 0.0 ! ! D87 D(5,6,17,21) -132.4329 -DE/DX = 0.0 ! ! D88 D(12,6,17,2) 143.2064 -DE/DX = 0.0 ! ! D89 D(12,6,17,13) 79.3073 -DE/DX = 0.0 ! ! D90 D(12,6,17,16) -125.2336 -DE/DX = 0.0 ! ! D91 D(12,6,17,18) -18.0225 -DE/DX = 0.0 ! ! D92 D(12,6,17,21) 102.331 -DE/DX = 0.0 ! ! D93 D(19,15,16,4) 111.6827 -DE/DX = 0.0 ! ! D94 D(19,15,16,5) 86.9643 -DE/DX = 0.0 ! ! D95 D(19,15,16,10) 134.8975 -DE/DX = 0.0 ! ! D96 D(19,15,16,17) -0.323 -DE/DX = 0.0 ! ! D97 D(19,15,16,20) -153.9732 -DE/DX = 0.0 ! ! D98 D(23,15,16,4) -68.8993 -DE/DX = 0.0 ! ! D99 D(23,15,16,5) -93.6176 -DE/DX = 0.0 ! ! D100 D(23,15,16,10) -45.6844 -DE/DX = 0.0 ! ! D101 D(23,15,16,17) 179.0951 -DE/DX = 0.0 ! ! D102 D(23,15,16,20) 25.4448 -DE/DX = 0.0 ! ! D103 D(16,15,19,18) 0.5237 -DE/DX = 0.0 ! ! D104 D(23,15,19,18) -179.0157 -DE/DX = 0.0 ! ! D105 D(4,16,17,1) -0.0011 -DE/DX = 0.0 ! ! D106 D(4,16,17,2) 29.1402 -DE/DX = 0.0 ! ! D107 D(4,16,17,6) -25.5485 -DE/DX = 0.0 ! ! D108 D(4,16,17,13) -0.4774 -DE/DX = 0.0 ! ! D109 D(4,16,17,18) -106.7263 -DE/DX = 0.0 ! ! D110 D(4,16,17,21) 101.5493 -DE/DX = 0.0 ! ! D111 D(5,16,17,1) 25.5461 -DE/DX = 0.0 ! ! D112 D(5,16,17,2) 54.6874 -DE/DX = 0.0 ! ! D113 D(5,16,17,6) -0.0013 -DE/DX = 0.0 ! ! D114 D(5,16,17,13) 25.0698 -DE/DX = 0.0 ! ! D115 D(5,16,17,18) -81.1791 -DE/DX = 0.0 ! ! D116 D(5,16,17,21) 127.0965 -DE/DX = 0.0 ! ! D117 D(10,16,17,1) 0.474 -DE/DX = 0.0 ! ! D118 D(10,16,17,2) 29.6153 -DE/DX = 0.0 ! ! D119 D(10,16,17,6) -25.0734 -DE/DX = 0.0 ! ! D120 D(10,16,17,13) -0.0023 -DE/DX = 0.0 ! ! D121 D(10,16,17,18) -106.2512 -DE/DX = 0.0 ! ! D122 D(10,16,17,21) 102.0244 -DE/DX = 0.0 ! ! D123 D(15,16,17,1) 106.7267 -DE/DX = 0.0 ! ! D124 D(15,16,17,2) 135.8679 -DE/DX = 0.0 ! ! D125 D(15,16,17,6) 81.1792 -DE/DX = 0.0 ! ! D126 D(15,16,17,13) 106.2504 -DE/DX = 0.0 ! ! D127 D(15,16,17,18) 0.0014 -DE/DX = 0.0 ! ! D128 D(15,16,17,21) -151.7229 -DE/DX = 0.0 ! ! D129 D(20,16,17,1) -101.5391 -DE/DX = 0.0 ! ! D130 D(20,16,17,2) -72.3979 -DE/DX = 0.0 ! ! D131 D(20,16,17,6) -127.0866 -DE/DX = 0.0 ! ! D132 D(20,16,17,13) -102.0154 -DE/DX = 0.0 ! ! D133 D(20,16,17,18) 151.7356 -DE/DX = 0.0 ! ! D134 D(20,16,17,21) 0.0112 -DE/DX = 0.0 ! ! D135 D(5,16,20,3) -33.5469 -DE/DX = 0.0 ! ! D136 D(10,16,20,3) -51.2879 -DE/DX = 0.0 ! ! D137 D(15,16,20,3) -131.3289 -DE/DX = 0.0 ! ! D138 D(17,16,20,3) 80.3836 -DE/DX = 0.0 ! ! D139 D(1,17,18,19) -111.6891 -DE/DX = 0.0 ! ! D140 D(1,17,18,22) 68.8891 -DE/DX = 0.0 ! ! D141 D(2,17,18,19) -107.9578 -DE/DX = 0.0 ! ! D142 D(2,17,18,22) 72.6203 -DE/DX = 0.0 ! ! D143 D(6,17,18,19) -86.9678 -DE/DX = 0.0 ! ! D144 D(6,17,18,22) 93.6103 -DE/DX = 0.0 ! ! D145 D(13,17,18,19) -134.9023 -DE/DX = 0.0 ! ! D146 D(13,17,18,22) 45.6758 -DE/DX = 0.0 ! ! D147 D(16,17,18,19) 0.3205 -DE/DX = 0.0 ! ! D148 D(16,17,18,22) -179.1013 -DE/DX = 0.0 ! ! D149 D(21,17,18,19) 153.9626 -DE/DX = 0.0 ! ! D150 D(21,17,18,22) -25.4592 -DE/DX = 0.0 ! ! D151 D(17,18,19,15) -0.5228 -DE/DX = 0.0 ! ! D152 D(22,18,19,15) 179.0196 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410823 -1.363585 0.173276 2 6 0 0.984705 -0.740330 1.458444 3 6 0 0.981862 0.782290 1.425059 4 6 0 1.406172 1.350230 0.113902 5 6 0 2.344229 0.676037 -0.664626 6 6 0 2.346598 -0.720876 -0.634093 7 1 0 -0.034656 1.169521 1.701833 8 1 0 -0.030271 -1.118819 1.752411 9 1 0 1.698410 -1.089792 2.256348 10 1 0 1.257037 2.434360 -0.019147 11 1 0 2.954893 1.216834 -1.403557 12 1 0 2.959129 -1.291358 -1.348760 13 1 0 1.265430 -2.452983 0.087786 14 1 0 1.693935 1.168897 2.207125 15 6 0 0.020752 1.076436 -2.339877 16 6 0 -0.346543 0.670683 -0.954867 17 6 0 -0.344105 -0.737415 -0.924022 18 6 0 0.024718 -1.202279 -2.289903 19 8 0 0.244078 -0.080048 -3.113119 20 1 0 -0.952272 1.328275 -0.326231 21 1 0 -0.947752 -1.368901 -0.267242 22 8 0 0.160398 -2.293875 -2.818860 23 8 0 0.152609 2.144239 -2.916241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490530 0.000000 3 C 2.521061 1.522988 0.000000 4 C 2.714468 2.521084 1.490546 0.000000 5 C 2.394449 2.891682 2.496822 1.393052 0.000000 6 C 1.393052 2.496766 2.891733 2.394447 1.397249 7 H 3.292798 2.178501 1.122435 2.151782 3.391570 8 H 2.151820 1.122430 2.178483 3.293066 3.834296 9 H 2.120579 1.126121 2.170063 3.260243 3.473805 10 H 3.805925 3.512277 2.211512 1.102398 2.165717 11 H 3.395456 3.987879 3.476025 2.172329 1.100632 12 H 2.172340 3.475971 3.987941 3.395444 2.171816 13 H 1.102377 2.211491 3.512222 3.805906 3.394216 14 H 3.260392 2.169948 1.126117 2.120677 2.985422 15 C 3.768545 4.319385 3.896793 2.831145 2.892288 16 C 2.915354 3.096328 2.727850 2.162420 2.706385 17 C 2.162388 2.727983 3.096107 2.915308 3.048323 18 C 2.830999 3.896804 4.319211 3.768554 3.398489 19 O 3.716067 4.678001 4.677928 3.716157 3.313218 20 H 3.616606 3.349040 2.665707 2.399262 3.377402 21 H 2.399366 2.665987 3.348868 3.616614 3.895744 22 O 3.373704 4.624750 5.305511 4.840718 4.269686 23 O 4.840769 5.305751 4.624873 3.373964 3.468225 6 7 8 9 10 6 C 0.000000 7 H 3.834126 0.000000 8 H 3.391647 2.288903 0.000000 9 H 2.985112 2.900948 1.800870 0.000000 10 H 3.394233 2.496009 4.173806 4.218096 0.000000 11 H 2.171824 4.310811 4.932202 4.504906 2.506328 12 H 1.100633 4.932017 4.310864 3.824505 4.306502 13 H 2.165694 4.173477 2.495960 2.597773 4.888520 14 H 3.474152 1.800929 2.900568 2.259230 2.597799 15 C 3.398469 4.043161 4.644196 5.350921 2.959417 16 C 3.048334 2.721060 3.260629 4.194402 2.560781 17 C 2.706329 3.259950 2.721627 3.796154 3.666417 18 C 2.892159 4.643589 4.043550 4.845853 4.460951 19 O 3.313129 4.982256 4.982740 5.653834 4.113514 20 H 3.895683 2.231650 3.340524 4.420732 2.489733 21 H 3.377463 3.339848 2.232332 3.667230 4.403117 22 O 3.467997 5.698230 4.723730 5.438109 5.603322 23 O 4.269739 4.723531 5.698886 6.293181 3.114014 11 12 13 14 15 11 H 0.000000 12 H 2.508794 0.000000 13 H 4.306501 2.506322 0.000000 14 H 3.824832 4.505318 4.218202 0.000000 15 C 3.083114 3.901643 4.460893 4.845958 0.000000 16 C 3.376253 3.864223 3.666452 3.796045 1.489225 17 C 3.864251 3.376183 2.560768 4.194247 2.329768 18 C 3.901749 3.082929 2.959228 5.350890 2.279266 19 O 3.457314 3.457128 4.113365 5.653932 1.408983 20 H 4.054503 4.817375 4.403127 3.666838 2.250549 21 H 4.817455 4.054554 2.489870 4.420567 3.348654 22 O 4.705036 3.316493 3.113679 6.293095 3.407040 23 O 3.316789 4.704985 5.603303 5.438368 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408438 0.000000 18 C 2.329837 1.489215 0.000000 19 O 2.360186 2.360135 1.408973 0.000000 20 H 1.092941 2.234793 3.348765 3.343856 0.000000 21 H 2.234767 1.092943 2.250471 3.343743 2.697825 22 O 3.538370 2.503498 1.220568 2.234865 4.535549 23 O 2.503499 3.538304 3.407028 2.234856 2.931674 21 22 23 21 H 0.000000 22 O 2.931609 0.000000 23 O 4.535432 4.439190 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303533 1.357183 0.296890 2 6 0 2.401894 0.761414 -0.515725 3 6 0 2.401729 -0.761575 -0.515872 4 6 0 1.303492 -1.357285 0.296982 5 6 0 0.846080 -0.698631 1.436079 6 6 0 0.846066 0.698618 1.436017 7 1 0 2.352238 -1.144435 -1.569831 8 1 0 2.352906 1.144467 -1.569631 9 1 0 3.376426 1.129467 -0.087972 10 1 0 1.153331 -2.444322 0.191695 11 1 0 0.348925 -1.254379 2.245629 12 1 0 0.348870 1.254415 2.245509 13 1 0 1.153416 2.444198 0.191544 14 1 0 3.376385 -1.129763 -0.088530 15 6 0 -1.467093 -1.139579 -0.243244 16 6 0 -0.277366 -0.704303 -1.026107 17 6 0 -0.277300 0.704135 -1.026144 18 6 0 -1.466926 1.139687 -0.243300 19 8 0 -2.154989 0.000122 0.218399 20 1 0 0.142202 -1.349057 -1.802493 21 1 0 0.142191 1.348767 -1.802675 22 8 0 -1.949281 2.219701 0.057849 23 8 0 -1.949674 -2.219489 0.057915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578058 0.8580747 0.6509339 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45885 -1.44114 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.97000 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83217 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60026 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083422 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140037 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140026 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083427 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150352 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150353 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909902 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909900 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900617 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861279 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847281 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861279 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900615 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678879 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206899 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206896 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678875 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258684 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826729 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826743 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265261 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265258 Mulliken atomic charges: 1 1 C -0.083422 2 C -0.140037 3 C -0.140026 4 C -0.083427 5 C -0.150352 6 C -0.150353 7 H 0.090098 8 H 0.090100 9 H 0.099383 10 H 0.138721 11 H 0.152716 12 H 0.152719 13 H 0.138721 14 H 0.099385 15 C 0.321121 16 C -0.206899 17 C -0.206896 18 C 0.321125 19 O -0.258684 20 H 0.173271 21 H 0.173257 22 O -0.265261 23 O -0.265258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055299 2 C 0.049446 3 C 0.049456 4 C 0.055294 5 C 0.002364 6 C 0.002365 15 C 0.321121 16 C -0.033628 17 C -0.033639 18 C 0.321125 19 O -0.258684 22 O -0.265261 23 O -0.265258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= -0.0004 Z= -1.9280 Tot= 6.1662 N-N= 4.686202418131D+02 E-N=-8.394440799801D+02 KE=-4.711697901086D+01 1|1|UNPC-CHWS-271|FTS|RAM1|ZDO|C10H10O3|EW109|21-Mar-2012|0||# opt=(ca lcfc,ts,noeigen) freq ram1 geom=connectivity||malei cyclo diels am1 op t freq endo||0,1|C,1.4108228192,-1.3635850236,0.1732759661|C,0.9847053 239,-0.7403296207,1.4584441258|C,0.9818621896,0.7822901135,1.425059165 |C,1.4061718694,1.350229818,0.1139019895|C,2.3442290131,0.676037081,-0 .6646263054|C,2.3465982503,-0.7208761116,-0.6340930416|H,-0.0346563228 ,1.1695209734,1.7018327632|H,-0.0302713294,-1.1188186391,1.7524108826| H,1.6984098133,-1.0897920677,2.2563475223|H,1.2570368102,2.4343599033, -0.019146866|H,2.9548931397,1.2168339827,-1.4035574888|H,2.9591287565, -1.2913580889,-1.3487600964|H,1.2654300075,-2.4529832427,0.0877856703| H,1.6939346108,1.1688972148,2.2071245639|C,0.0207515258,1.0764355198,- 2.3398765671|C,-0.3465427172,0.6706828652,-0.9548674093|C,-0.344105219 ,-0.7374153495,-0.9240218476|C,0.0247181564,-1.2022790999,-2.289903276 3|O,0.2440779761,-0.0800481972,-3.1131190941|H,-0.9522724316,1.3282748 339,-0.32623051|H,-0.9477518317,-1.3689010297,-0.2672416774|O,0.160398 0247,-2.2938753885,-2.8188599111|O,0.1526086453,2.1442393733,-2.916240 5576||Version=IA32W-G09RevB.01|State=1-A|HF=-0.0515048|RMSD=5.171e-009 |RMSF=1.267e-005|Dipole=0.006301,0.0531688,2.4253879|PG=C01 [X(C10H10O 3)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 15:47:17 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ----------------------------------- malei cyclo diels am1 opt freq endo ----------------------------------- Redundant internal coordinates taken from checkpoint file: \\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Diels-Alder TS\malei cyclo\endo\ew109_malei_cyclo_endo_am1_opt.chk Charge = 0 Multiplicity = 1 C,0,1.4108228192,-1.3635850236,0.1732759661 C,0,0.9847053239,-0.7403296207,1.4584441258 C,0,0.9818621896,0.7822901135,1.425059165 C,0,1.4061718694,1.350229818,0.1139019895 C,0,2.3442290131,0.676037081,-0.6646263054 C,0,2.3465982503,-0.7208761116,-0.6340930416 H,0,-0.0346563228,1.1695209734,1.7018327632 H,0,-0.0302713294,-1.1188186391,1.7524108826 H,0,1.6984098133,-1.0897920677,2.2563475223 H,0,1.2570368102,2.4343599033,-0.019146866 H,0,2.9548931397,1.2168339827,-1.4035574888 H,0,2.9591287565,-1.2913580889,-1.3487600964 H,0,1.2654300075,-2.4529832427,0.0877856703 H,0,1.6939346108,1.1688972148,2.2071245639 C,0,0.0207515258,1.0764355198,-2.3398765671 C,0,-0.3465427172,0.6706828652,-0.9548674093 C,0,-0.344105219,-0.7374153495,-0.9240218476 C,0,0.0247181564,-1.2022790999,-2.2899032763 O,0,0.2440779761,-0.0800481972,-3.1131190941 H,0,-0.9522724316,1.3282748339,-0.32623051 H,0,-0.9477518317,-1.3689010297,-0.2672416774 O,0,0.1603980247,-2.2938753885,-2.8188599111 O,0,0.1526086453,2.1442393733,-2.9162405576 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.1024 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1624 calculate D2E/DX2 analytically ! ! R5 R(1,21) 2.3994 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.523 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.1224 calculate D2E/DX2 analytically ! ! R8 R(2,9) 1.1261 calculate D2E/DX2 analytically ! ! R9 R(2,17) 2.728 calculate D2E/DX2 analytically ! ! R10 R(2,21) 2.666 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(3,14) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(3,20) 2.6657 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.1624 calculate D2E/DX2 analytically ! ! R18 R(4,20) 2.3993 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.3972 calculate D2E/DX2 analytically ! ! R20 R(5,11) 1.1006 calculate D2E/DX2 analytically ! ! R21 R(5,16) 2.7064 calculate D2E/DX2 analytically ! ! R22 R(6,12) 1.1006 calculate D2E/DX2 analytically ! ! R23 R(6,17) 2.7063 calculate D2E/DX2 analytically ! ! R24 R(10,16) 2.5608 calculate D2E/DX2 analytically ! ! R25 R(13,17) 2.5608 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R27 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R28 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.4084 calculate D2E/DX2 analytically ! ! R30 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R32 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R34 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9232 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 116.2559 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 119.9726 calculate D2E/DX2 analytically ! ! A4 A(6,1,21) 123.7065 calculate D2E/DX2 analytically ! ! A5 A(13,1,21) 81.6004 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 113.5579 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 110.08 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 107.4561 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 109.9486 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 109.0846 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 88.7897 calculate D2E/DX2 analytically ! ! A12 A(3,2,21) 102.7193 calculate D2E/DX2 analytically ! ! A13 A(8,2,9) 106.4327 calculate D2E/DX2 analytically ! ! A14 A(8,2,17) 77.7967 calculate D2E/DX2 analytically ! ! A15 A(8,2,21) 55.5672 calculate D2E/DX2 analytically ! ! A16 A(9,2,17) 158.1013 calculate D2E/DX2 analytically ! ! A17 A(9,2,21) 147.6574 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 113.5586 calculate D2E/DX2 analytically ! ! A19 A(2,3,7) 109.9496 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 109.0761 calculate D2E/DX2 analytically ! ! A21 A(2,3,20) 102.7398 calculate D2E/DX2 analytically ! ! A22 A(4,3,7) 110.0756 calculate D2E/DX2 analytically ! ! A23 A(4,3,14) 107.4627 calculate D2E/DX2 analytically ! ! A24 A(7,3,14) 106.4376 calculate D2E/DX2 analytically ! ! A25 A(7,3,20) 55.5451 calculate D2E/DX2 analytically ! ! A26 A(14,3,20) 147.6428 calculate D2E/DX2 analytically ! ! A27 A(3,4,5) 119.9266 calculate D2E/DX2 analytically ! ! A28 A(3,4,10) 116.2551 calculate D2E/DX2 analytically ! ! A29 A(3,4,16) 94.8353 calculate D2E/DX2 analytically ! ! A30 A(5,4,10) 119.9732 calculate D2E/DX2 analytically ! ! A31 A(5,4,20) 123.7091 calculate D2E/DX2 analytically ! ! A32 A(10,4,20) 81.5978 calculate D2E/DX2 analytically ! ! A33 A(4,5,6) 118.215 calculate D2E/DX2 analytically ! ! A34 A(4,5,11) 120.7318 calculate D2E/DX2 analytically ! ! A35 A(6,5,11) 120.3289 calculate D2E/DX2 analytically ! ! A36 A(6,5,16) 90.1175 calculate D2E/DX2 analytically ! ! A37 A(11,5,16) 118.7247 calculate D2E/DX2 analytically ! ! A38 A(1,6,5) 118.2151 calculate D2E/DX2 analytically ! ! A39 A(1,6,12) 120.7327 calculate D2E/DX2 analytically ! ! A40 A(5,6,12) 120.3281 calculate D2E/DX2 analytically ! ! A41 A(5,6,17) 90.1193 calculate D2E/DX2 analytically ! ! A42 A(12,6,17) 118.7235 calculate D2E/DX2 analytically ! ! A43 A(16,15,19) 109.0171 calculate D2E/DX2 analytically ! ! A44 A(16,15,23) 134.7623 calculate D2E/DX2 analytically ! ! A45 A(19,15,23) 116.2185 calculate D2E/DX2 analytically ! ! A46 A(4,16,15) 100.0282 calculate D2E/DX2 analytically ! ! A47 A(4,16,17) 107.5748 calculate D2E/DX2 analytically ! ! A48 A(5,16,10) 48.4599 calculate D2E/DX2 analytically ! ! A49 A(5,16,15) 81.6041 calculate D2E/DX2 analytically ! ! A50 A(5,16,17) 89.8802 calculate D2E/DX2 analytically ! ! A51 A(5,16,20) 119.2189 calculate D2E/DX2 analytically ! ! A52 A(10,16,15) 89.8705 calculate D2E/DX2 analytically ! ! A53 A(10,16,17) 132.8025 calculate D2E/DX2 analytically ! ! A54 A(10,16,20) 73.8887 calculate D2E/DX2 analytically ! ! A55 A(15,16,17) 106.9978 calculate D2E/DX2 analytically ! ! A56 A(15,16,20) 120.5099 calculate D2E/DX2 analytically ! ! A57 A(17,16,20) 126.1491 calculate D2E/DX2 analytically ! ! A58 A(1,17,16) 107.579 calculate D2E/DX2 analytically ! ! A59 A(1,17,18) 100.0225 calculate D2E/DX2 analytically ! ! A60 A(2,17,6) 54.7008 calculate D2E/DX2 analytically ! ! A61 A(2,17,13) 49.311 calculate D2E/DX2 analytically ! ! A62 A(2,17,16) 91.2055 calculate D2E/DX2 analytically ! ! A63 A(2,17,18) 132.8471 calculate D2E/DX2 analytically ! ! A64 A(6,17,13) 48.4601 calculate D2E/DX2 analytically ! ! A65 A(6,17,16) 89.8829 calculate D2E/DX2 analytically ! ! A66 A(6,17,18) 81.6009 calculate D2E/DX2 analytically ! ! A67 A(6,17,21) 119.2275 calculate D2E/DX2 analytically ! ! A68 A(13,17,16) 132.8063 calculate D2E/DX2 analytically ! ! A69 A(13,17,18) 89.8628 calculate D2E/DX2 analytically ! ! A70 A(13,17,21) 73.8966 calculate D2E/DX2 analytically ! ! A71 A(16,17,18) 107.0029 calculate D2E/DX2 analytically ! ! A72 A(16,17,21) 126.1464 calculate D2E/DX2 analytically ! ! A73 A(18,17,21) 120.5035 calculate D2E/DX2 analytically ! ! A74 A(17,18,19) 109.0147 calculate D2E/DX2 analytically ! ! A75 A(17,18,22) 134.7632 calculate D2E/DX2 analytically ! ! A76 A(19,18,22) 116.2199 calculate D2E/DX2 analytically ! ! A77 A(15,19,18) 107.9648 calculate D2E/DX2 analytically ! ! A78 A(3,20,16) 81.5192 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 32.2254 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 155.9824 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -88.5063 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -169.8559 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,8) -46.099 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,9) 69.4123 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -33.6791 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 156.0382 calculate D2E/DX2 analytically ! ! D9 D(13,1,6,5) 169.2247 calculate D2E/DX2 analytically ! ! D10 D(13,1,6,12) -1.0579 calculate D2E/DX2 analytically ! ! D11 D(21,1,6,5) 68.7378 calculate D2E/DX2 analytically ! ! D12 D(21,1,6,12) -101.5449 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.0183 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 123.8058 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,14) -119.8317 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,20) 66.1498 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -123.8468 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,7) -0.0228 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,14) 116.3397 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,20) -57.6788 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,4) 119.7923 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,7) -116.3836 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,14) -0.0212 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,20) -174.0397 calculate D2E/DX2 analytically ! ! D25 D(17,2,3,4) -47.2965 calculate D2E/DX2 analytically ! ! D26 D(17,2,3,7) 76.5275 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,14) -167.11 calculate D2E/DX2 analytically ! ! D28 D(17,2,3,20) 18.8715 calculate D2E/DX2 analytically ! ! D29 D(21,2,3,4) -66.1732 calculate D2E/DX2 analytically ! ! D30 D(21,2,3,7) 57.6509 calculate D2E/DX2 analytically ! ! D31 D(21,2,3,14) 174.0134 calculate D2E/DX2 analytically ! ! D32 D(21,2,3,20) -0.0052 calculate D2E/DX2 analytically ! ! D33 D(3,2,17,6) 89.0091 calculate D2E/DX2 analytically ! ! D34 D(3,2,17,13) 151.4402 calculate D2E/DX2 analytically ! ! D35 D(3,2,17,16) 0.0063 calculate D2E/DX2 analytically ! ! D36 D(3,2,17,18) 114.7429 calculate D2E/DX2 analytically ! ! D37 D(8,2,17,6) -160.2764 calculate D2E/DX2 analytically ! ! D38 D(8,2,17,13) -97.8454 calculate D2E/DX2 analytically ! ! D39 D(8,2,17,16) 110.7207 calculate D2E/DX2 analytically ! ! D40 D(8,2,17,18) -134.5426 calculate D2E/DX2 analytically ! ! D41 D(9,2,17,6) -56.508 calculate D2E/DX2 analytically ! ! D42 D(9,2,17,13) 5.923 calculate D2E/DX2 analytically ! ! D43 D(9,2,17,16) -145.5109 calculate D2E/DX2 analytically ! ! D44 D(9,2,17,18) -30.7742 calculate D2E/DX2 analytically ! ! D45 D(17,2,21,1) 55.4725 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,5) -32.1979 calculate D2E/DX2 analytically ! ! D47 D(2,3,4,10) 169.8746 calculate D2E/DX2 analytically ! ! D48 D(2,3,4,16) 68.4486 calculate D2E/DX2 analytically ! ! D49 D(7,3,4,5) -155.9534 calculate D2E/DX2 analytically ! ! D50 D(7,3,4,10) 46.1191 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,16) -55.3068 calculate D2E/DX2 analytically ! ! D52 D(14,3,4,5) 88.5282 calculate D2E/DX2 analytically ! ! D53 D(14,3,4,10) -69.3993 calculate D2E/DX2 analytically ! ! D54 D(14,3,4,16) -170.8253 calculate D2E/DX2 analytically ! ! D55 D(2,3,20,16) -54.7028 calculate D2E/DX2 analytically ! ! D56 D(7,3,20,16) -160.3136 calculate D2E/DX2 analytically ! ! D57 D(14,3,20,16) 135.901 calculate D2E/DX2 analytically ! ! D58 D(3,4,5,6) 33.6745 calculate D2E/DX2 analytically ! ! D59 D(3,4,5,11) -156.0443 calculate D2E/DX2 analytically ! ! D60 D(10,4,5,6) -169.2204 calculate D2E/DX2 analytically ! ! D61 D(10,4,5,11) 1.0608 calculate D2E/DX2 analytically ! ! D62 D(20,4,5,6) -68.7349 calculate D2E/DX2 analytically ! ! D63 D(20,4,5,11) 101.5463 calculate D2E/DX2 analytically ! ! D64 D(3,4,16,15) -174.9684 calculate D2E/DX2 analytically ! ! D65 D(3,4,16,17) -63.4121 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,1) -0.0035 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,12) 170.32 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,17) 46.4024 calculate D2E/DX2 analytically ! ! D69 D(11,5,6,1) -170.3253 calculate D2E/DX2 analytically ! ! D70 D(11,5,6,12) -0.0019 calculate D2E/DX2 analytically ! ! D71 D(11,5,6,17) -123.9194 calculate D2E/DX2 analytically ! ! D72 D(16,5,6,1) -46.4072 calculate D2E/DX2 analytically ! ! D73 D(16,5,6,12) 123.9162 calculate D2E/DX2 analytically ! ! D74 D(16,5,6,17) -0.0013 calculate D2E/DX2 analytically ! ! D75 D(6,5,16,10) 155.459 calculate D2E/DX2 analytically ! ! D76 D(6,5,16,15) -107.2036 calculate D2E/DX2 analytically ! ! D77 D(6,5,16,17) 0.0025 calculate D2E/DX2 analytically ! ! D78 D(6,5,16,20) 132.435 calculate D2E/DX2 analytically ! ! D79 D(11,5,16,10) -79.3047 calculate D2E/DX2 analytically ! ! D80 D(11,5,16,15) 18.0327 calculate D2E/DX2 analytically ! ! D81 D(11,5,16,17) 125.2389 calculate D2E/DX2 analytically ! ! D82 D(11,5,16,20) -102.3287 calculate D2E/DX2 analytically ! ! D83 D(5,6,17,2) -91.5575 calculate D2E/DX2 analytically ! ! D84 D(5,6,17,13) -155.4566 calculate D2E/DX2 analytically ! ! D85 D(5,6,17,16) 0.0025 calculate D2E/DX2 analytically ! ! D86 D(5,6,17,18) 107.2136 calculate D2E/DX2 analytically ! ! D87 D(5,6,17,21) -132.4329 calculate D2E/DX2 analytically ! ! D88 D(12,6,17,2) 143.2064 calculate D2E/DX2 analytically ! ! D89 D(12,6,17,13) 79.3073 calculate D2E/DX2 analytically ! ! D90 D(12,6,17,16) -125.2336 calculate D2E/DX2 analytically ! ! D91 D(12,6,17,18) -18.0225 calculate D2E/DX2 analytically ! ! D92 D(12,6,17,21) 102.331 calculate D2E/DX2 analytically ! ! D93 D(19,15,16,4) 111.6827 calculate D2E/DX2 analytically ! ! D94 D(19,15,16,5) 86.9643 calculate D2E/DX2 analytically ! ! D95 D(19,15,16,10) 134.8975 calculate D2E/DX2 analytically ! ! D96 D(19,15,16,17) -0.323 calculate D2E/DX2 analytically ! ! D97 D(19,15,16,20) -153.9732 calculate D2E/DX2 analytically ! ! D98 D(23,15,16,4) -68.8993 calculate D2E/DX2 analytically ! ! D99 D(23,15,16,5) -93.6176 calculate D2E/DX2 analytically ! ! D100 D(23,15,16,10) -45.6844 calculate D2E/DX2 analytically ! ! D101 D(23,15,16,17) 179.0951 calculate D2E/DX2 analytically ! ! D102 D(23,15,16,20) 25.4448 calculate D2E/DX2 analytically ! ! D103 D(16,15,19,18) 0.5237 calculate D2E/DX2 analytically ! ! D104 D(23,15,19,18) -179.0157 calculate D2E/DX2 analytically ! ! D105 D(4,16,17,1) -0.0011 calculate D2E/DX2 analytically ! ! D106 D(4,16,17,2) 29.1402 calculate D2E/DX2 analytically ! ! D107 D(4,16,17,6) -25.5485 calculate D2E/DX2 analytically ! ! D108 D(4,16,17,13) -0.4774 calculate D2E/DX2 analytically ! ! D109 D(4,16,17,18) -106.7263 calculate D2E/DX2 analytically ! ! D110 D(4,16,17,21) 101.5493 calculate D2E/DX2 analytically ! ! D111 D(5,16,17,1) 25.5461 calculate D2E/DX2 analytically ! ! D112 D(5,16,17,2) 54.6874 calculate D2E/DX2 analytically ! ! D113 D(5,16,17,6) -0.0013 calculate D2E/DX2 analytically ! ! D114 D(5,16,17,13) 25.0698 calculate D2E/DX2 analytically ! ! D115 D(5,16,17,18) -81.1791 calculate D2E/DX2 analytically ! ! D116 D(5,16,17,21) 127.0965 calculate D2E/DX2 analytically ! ! D117 D(10,16,17,1) 0.474 calculate D2E/DX2 analytically ! ! D118 D(10,16,17,2) 29.6153 calculate D2E/DX2 analytically ! ! D119 D(10,16,17,6) -25.0734 calculate D2E/DX2 analytically ! ! D120 D(10,16,17,13) -0.0023 calculate D2E/DX2 analytically ! ! D121 D(10,16,17,18) -106.2512 calculate D2E/DX2 analytically ! ! D122 D(10,16,17,21) 102.0244 calculate D2E/DX2 analytically ! ! D123 D(15,16,17,1) 106.7267 calculate D2E/DX2 analytically ! ! D124 D(15,16,17,2) 135.8679 calculate D2E/DX2 analytically ! ! D125 D(15,16,17,6) 81.1792 calculate D2E/DX2 analytically ! ! D126 D(15,16,17,13) 106.2504 calculate D2E/DX2 analytically ! ! D127 D(15,16,17,18) 0.0014 calculate D2E/DX2 analytically ! ! D128 D(15,16,17,21) -151.7229 calculate D2E/DX2 analytically ! ! D129 D(20,16,17,1) -101.5391 calculate D2E/DX2 analytically ! ! D130 D(20,16,17,2) -72.3979 calculate D2E/DX2 analytically ! ! D131 D(20,16,17,6) -127.0866 calculate D2E/DX2 analytically ! ! D132 D(20,16,17,13) -102.0154 calculate D2E/DX2 analytically ! ! D133 D(20,16,17,18) 151.7356 calculate D2E/DX2 analytically ! ! D134 D(20,16,17,21) 0.0112 calculate D2E/DX2 analytically ! ! D135 D(5,16,20,3) -33.5469 calculate D2E/DX2 analytically ! ! D136 D(10,16,20,3) -51.2879 calculate D2E/DX2 analytically ! ! D137 D(15,16,20,3) -131.3289 calculate D2E/DX2 analytically ! ! D138 D(17,16,20,3) 80.3836 calculate D2E/DX2 analytically ! ! D139 D(1,17,18,19) -111.6891 calculate D2E/DX2 analytically ! ! D140 D(1,17,18,22) 68.8891 calculate D2E/DX2 analytically ! ! D141 D(2,17,18,19) -107.9578 calculate D2E/DX2 analytically ! ! D142 D(2,17,18,22) 72.6203 calculate D2E/DX2 analytically ! ! D143 D(6,17,18,19) -86.9678 calculate D2E/DX2 analytically ! ! D144 D(6,17,18,22) 93.6103 calculate D2E/DX2 analytically ! ! D145 D(13,17,18,19) -134.9023 calculate D2E/DX2 analytically ! ! D146 D(13,17,18,22) 45.6758 calculate D2E/DX2 analytically ! ! D147 D(16,17,18,19) 0.3205 calculate D2E/DX2 analytically ! ! D148 D(16,17,18,22) -179.1013 calculate D2E/DX2 analytically ! ! D149 D(21,17,18,19) 153.9626 calculate D2E/DX2 analytically ! ! D150 D(21,17,18,22) -25.4592 calculate D2E/DX2 analytically ! ! D151 D(17,18,19,15) -0.5228 calculate D2E/DX2 analytically ! ! D152 D(22,18,19,15) 179.0196 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 1.410823 -1.363585 0.173276 2 6 0 0.984705 -0.740330 1.458444 3 6 0 0.981862 0.782290 1.425059 4 6 0 1.406172 1.350230 0.113902 5 6 0 2.344229 0.676037 -0.664626 6 6 0 2.346598 -0.720876 -0.634093 7 1 0 -0.034656 1.169521 1.701833 8 1 0 -0.030271 -1.118819 1.752411 9 1 0 1.698410 -1.089792 2.256348 10 1 0 1.257037 2.434360 -0.019147 11 1 0 2.954893 1.216834 -1.403557 12 1 0 2.959129 -1.291358 -1.348760 13 1 0 1.265430 -2.452983 0.087786 14 1 0 1.693935 1.168897 2.207125 15 6 0 0.020752 1.076436 -2.339877 16 6 0 -0.346543 0.670683 -0.954867 17 6 0 -0.344105 -0.737415 -0.924022 18 6 0 0.024718 -1.202279 -2.289903 19 8 0 0.244078 -0.080048 -3.113119 20 1 0 -0.952272 1.328275 -0.326231 21 1 0 -0.947752 -1.368901 -0.267242 22 8 0 0.160398 -2.293875 -2.818860 23 8 0 0.152609 2.144239 -2.916241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490530 0.000000 3 C 2.521061 1.522988 0.000000 4 C 2.714468 2.521084 1.490546 0.000000 5 C 2.394449 2.891682 2.496822 1.393052 0.000000 6 C 1.393052 2.496766 2.891733 2.394447 1.397249 7 H 3.292798 2.178501 1.122435 2.151782 3.391570 8 H 2.151820 1.122430 2.178483 3.293066 3.834296 9 H 2.120579 1.126121 2.170063 3.260243 3.473805 10 H 3.805925 3.512277 2.211512 1.102398 2.165717 11 H 3.395456 3.987879 3.476025 2.172329 1.100632 12 H 2.172340 3.475971 3.987941 3.395444 2.171816 13 H 1.102377 2.211491 3.512222 3.805906 3.394216 14 H 3.260392 2.169948 1.126117 2.120677 2.985422 15 C 3.768545 4.319385 3.896793 2.831145 2.892288 16 C 2.915354 3.096328 2.727850 2.162420 2.706385 17 C 2.162388 2.727983 3.096107 2.915308 3.048323 18 C 2.830999 3.896804 4.319211 3.768554 3.398489 19 O 3.716067 4.678001 4.677928 3.716157 3.313218 20 H 3.616606 3.349040 2.665707 2.399262 3.377402 21 H 2.399366 2.665987 3.348868 3.616614 3.895744 22 O 3.373704 4.624750 5.305511 4.840718 4.269686 23 O 4.840769 5.305751 4.624873 3.373964 3.468225 6 7 8 9 10 6 C 0.000000 7 H 3.834126 0.000000 8 H 3.391647 2.288903 0.000000 9 H 2.985112 2.900948 1.800870 0.000000 10 H 3.394233 2.496009 4.173806 4.218096 0.000000 11 H 2.171824 4.310811 4.932202 4.504906 2.506328 12 H 1.100633 4.932017 4.310864 3.824505 4.306502 13 H 2.165694 4.173477 2.495960 2.597773 4.888520 14 H 3.474152 1.800929 2.900568 2.259230 2.597799 15 C 3.398469 4.043161 4.644196 5.350921 2.959417 16 C 3.048334 2.721060 3.260629 4.194402 2.560781 17 C 2.706329 3.259950 2.721627 3.796154 3.666417 18 C 2.892159 4.643589 4.043550 4.845853 4.460951 19 O 3.313129 4.982256 4.982740 5.653834 4.113514 20 H 3.895683 2.231650 3.340524 4.420732 2.489733 21 H 3.377463 3.339848 2.232332 3.667230 4.403117 22 O 3.467997 5.698230 4.723730 5.438109 5.603322 23 O 4.269739 4.723531 5.698886 6.293181 3.114014 11 12 13 14 15 11 H 0.000000 12 H 2.508794 0.000000 13 H 4.306501 2.506322 0.000000 14 H 3.824832 4.505318 4.218202 0.000000 15 C 3.083114 3.901643 4.460893 4.845958 0.000000 16 C 3.376253 3.864223 3.666452 3.796045 1.489225 17 C 3.864251 3.376183 2.560768 4.194247 2.329768 18 C 3.901749 3.082929 2.959228 5.350890 2.279266 19 O 3.457314 3.457128 4.113365 5.653932 1.408983 20 H 4.054503 4.817375 4.403127 3.666838 2.250549 21 H 4.817455 4.054554 2.489870 4.420567 3.348654 22 O 4.705036 3.316493 3.113679 6.293095 3.407040 23 O 3.316789 4.704985 5.603303 5.438368 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408438 0.000000 18 C 2.329837 1.489215 0.000000 19 O 2.360186 2.360135 1.408973 0.000000 20 H 1.092941 2.234793 3.348765 3.343856 0.000000 21 H 2.234767 1.092943 2.250471 3.343743 2.697825 22 O 3.538370 2.503498 1.220568 2.234865 4.535549 23 O 2.503499 3.538304 3.407028 2.234856 2.931674 21 22 23 21 H 0.000000 22 O 2.931609 0.000000 23 O 4.535432 4.439190 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303533 1.357183 0.296890 2 6 0 2.401894 0.761414 -0.515725 3 6 0 2.401729 -0.761575 -0.515872 4 6 0 1.303492 -1.357285 0.296982 5 6 0 0.846080 -0.698631 1.436079 6 6 0 0.846066 0.698618 1.436017 7 1 0 2.352238 -1.144435 -1.569831 8 1 0 2.352906 1.144467 -1.569631 9 1 0 3.376426 1.129467 -0.087972 10 1 0 1.153331 -2.444322 0.191695 11 1 0 0.348925 -1.254379 2.245629 12 1 0 0.348870 1.254415 2.245509 13 1 0 1.153416 2.444198 0.191544 14 1 0 3.376385 -1.129763 -0.088530 15 6 0 -1.467093 -1.139579 -0.243244 16 6 0 -0.277366 -0.704303 -1.026107 17 6 0 -0.277300 0.704135 -1.026144 18 6 0 -1.466926 1.139687 -0.243300 19 8 0 -2.154989 0.000122 0.218399 20 1 0 0.142202 -1.349057 -1.802493 21 1 0 0.142191 1.348767 -1.802675 22 8 0 -1.949281 2.219701 0.057849 23 8 0 -1.949674 -2.219489 0.057915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578058 0.8580747 0.6509339 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6202418131 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Diels-Alder TS\malei cyclo\endo\ew109_malei_cyclo_endo_am1_opt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047837447E-01 A.U. after 2 cycles Convg = 0.6825D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45885 -1.44114 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.97000 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83217 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60026 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083422 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140037 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140026 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083427 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150352 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150353 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909902 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909900 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900617 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861279 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847281 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861279 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900615 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678879 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206899 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206896 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678875 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258684 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826729 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826743 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265261 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265258 Mulliken atomic charges: 1 1 C -0.083422 2 C -0.140037 3 C -0.140026 4 C -0.083427 5 C -0.150352 6 C -0.150353 7 H 0.090098 8 H 0.090100 9 H 0.099383 10 H 0.138721 11 H 0.152716 12 H 0.152719 13 H 0.138721 14 H 0.099385 15 C 0.321121 16 C -0.206899 17 C -0.206896 18 C 0.321125 19 O -0.258684 20 H 0.173271 21 H 0.173257 22 O -0.265261 23 O -0.265258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055299 2 C 0.049446 3 C 0.049456 4 C 0.055294 5 C 0.002364 6 C 0.002365 15 C 0.321121 16 C -0.033628 17 C -0.033639 18 C 0.321125 19 O -0.258684 22 O -0.265261 23 O -0.265258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066540 2 C -0.041903 3 C -0.041893 4 C -0.066522 5 C -0.189017 6 C -0.189003 7 H 0.036072 8 H 0.036086 9 H 0.050507 10 H 0.098170 11 H 0.147449 12 H 0.147452 13 H 0.098174 14 H 0.050511 15 C 1.115019 16 C -0.150695 17 C -0.150636 18 C 1.114998 19 O -0.809757 20 H 0.116795 21 H 0.116775 22 O -0.711013 23 O -0.711029 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031633 2 C 0.044689 3 C 0.044690 4 C 0.031648 5 C -0.041568 6 C -0.041551 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.115019 16 C -0.033901 17 C -0.033860 18 C 1.114998 19 O -0.809757 20 H 0.000000 21 H 0.000000 22 O -0.711013 23 O -0.711029 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= -0.0004 Z= -1.9280 Tot= 6.1662 N-N= 4.686202418131D+02 E-N=-8.394440799873D+02 KE=-4.711697901001D+01 Exact polarizability: 98.590 0.004 121.597 0.846 0.001 82.625 Approx polarizability: 66.326 0.004 116.030 0.811 0.001 72.222 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.2874 -1.3739 -0.6591 -0.0104 0.0467 0.6215 Low frequencies --- 2.1663 62.4835 111.7352 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.2874 62.4835 111.7352 Red. masses -- 6.7021 4.3334 6.8016 Frc consts -- 2.5671 0.0100 0.0500 IR Inten -- 71.6064 1.5335 3.4383 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 2 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 3 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 4 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 5 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 6 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 7 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 8 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 9 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 10 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 11 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 12 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 13 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 14 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 15 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 16 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 17 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 18 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 20 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 21 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 22 8 0.01 0.00 0.00 -0.03 -0.06 0.19 -0.20 -0.01 -0.15 23 8 0.01 0.00 0.00 0.03 -0.06 -0.19 -0.21 0.01 -0.15 4 5 6 A A A Frequencies -- 113.6056 166.4035 188.1196 Red. masses -- 7.1837 15.5214 2.2257 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2325 0.9934 0.4166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 0.09 0.05 0.02 2 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 3 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 4 6 0.11 0.07 0.06 -0.02 0.00 0.00 -0.09 0.05 -0.03 5 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 6 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 7 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 8 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 9 1 -0.07 0.16 0.12 -0.01 0.00 0.04 0.11 -0.24 0.37 10 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 11 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 12 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 13 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 14 1 0.07 0.16 -0.11 -0.01 0.00 0.04 -0.11 -0.24 -0.37 15 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 16 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 20 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 21 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 22 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 23 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.7769 241.4814 340.3445 Red. masses -- 4.0730 3.2203 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6970 0.6169 0.4193 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 2 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 3 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 4 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 5 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 6 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 7 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 8 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 9 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 10 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 11 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 12 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 13 1 0.13 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 14 1 0.15 -0.01 0.22 -0.08 0.13 0.35 -0.03 0.00 0.34 15 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 18 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 19 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 20 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 21 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 22 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 23 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.2851 447.4996 492.3826 Red. masses -- 10.8478 7.7054 2.1132 Frc consts -- 0.9835 0.9091 0.3019 IR Inten -- 18.4965 0.2213 0.3113 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.06 0.06 0.00 0.07 0.09 0.03 0.06 2 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 3 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 4 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 5 6 -0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 6 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 7 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 8 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 9 1 0.01 0.00 -0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 10 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 11 1 -0.07 0.00 0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 12 1 -0.07 0.00 0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 13 1 0.10 0.02 0.12 0.02 -0.02 0.02 0.13 0.03 0.06 14 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 15 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 16 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 17 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 18 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 19 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 20 1 0.20 0.01 -0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 21 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 22 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 23 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6399 583.2008 600.5864 Red. masses -- 6.4146 5.5389 5.4335 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8692 0.8265 0.7982 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 0.09 -0.06 -0.12 -0.05 0.31 -0.02 2 6 0.06 0.09 -0.06 0.18 0.20 -0.12 -0.15 0.03 0.11 3 6 -0.06 0.09 0.06 -0.18 0.20 0.12 -0.15 -0.03 0.11 4 6 -0.04 -0.02 0.04 -0.09 -0.06 0.12 -0.05 -0.31 -0.02 5 6 -0.01 -0.06 0.06 -0.10 -0.18 0.17 0.11 -0.02 -0.19 6 6 0.01 -0.06 -0.06 0.10 -0.18 -0.17 0.11 0.02 -0.19 7 1 -0.05 0.05 0.07 -0.28 0.17 0.12 0.11 0.03 0.08 8 1 0.05 0.05 -0.07 0.28 0.17 -0.12 0.11 -0.03 0.08 9 1 0.08 0.10 -0.12 0.19 0.14 -0.09 -0.16 -0.13 0.28 10 1 0.03 -0.02 -0.02 0.06 -0.06 -0.06 -0.07 -0.30 0.00 11 1 0.05 -0.02 0.12 -0.09 -0.04 0.26 0.15 0.19 -0.01 12 1 -0.05 -0.02 -0.12 0.09 -0.04 -0.26 0.15 -0.19 -0.01 13 1 -0.03 -0.02 0.02 -0.06 -0.06 0.06 -0.07 0.30 0.00 14 1 -0.08 0.10 0.12 -0.19 0.14 0.08 -0.16 0.13 0.28 15 6 -0.23 0.13 0.04 0.09 -0.04 0.00 0.07 0.00 0.08 16 6 -0.19 -0.13 0.01 0.06 0.05 0.02 0.04 0.01 0.05 17 6 0.19 -0.13 -0.01 -0.06 0.05 -0.02 0.04 -0.01 0.05 18 6 0.23 0.13 -0.04 -0.09 -0.04 0.00 0.07 0.00 0.08 19 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 -0.06 20 1 -0.32 -0.33 0.11 0.12 0.09 0.01 0.06 0.00 0.06 21 1 0.32 -0.33 -0.11 -0.12 0.09 -0.01 0.06 0.00 0.06 22 8 -0.19 -0.09 0.09 0.05 0.03 -0.02 -0.02 -0.01 -0.02 23 8 0.19 -0.09 -0.09 -0.05 0.03 0.02 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.8619 698.3336 732.3123 Red. masses -- 7.2718 12.1324 5.9003 Frc consts -- 1.9687 3.4860 1.8643 IR Inten -- 6.6323 1.3963 5.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 2 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 3 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 4 6 -0.03 0.11 -0.02 0.00 0.02 0.00 0.03 0.01 0.02 5 6 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 6 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 7 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 8 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 9 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 10 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 11 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 12 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 13 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 14 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 15 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 16 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 17 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 18 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 19 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 20 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 21 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 22 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 23 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 19 20 21 A A A Frequencies -- 773.3578 800.3210 801.8595 Red. masses -- 6.3606 1.2580 1.1392 Frc consts -- 2.2413 0.4747 0.4316 IR Inten -- 2.2971 0.8055 62.7013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 2 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 3 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 4 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 5 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 6 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 7 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.07 0.01 8 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.07 0.01 9 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.11 10 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 11 1 -0.04 -0.03 -0.01 0.11 0.02 0.06 0.41 -0.06 0.22 12 1 0.04 -0.03 0.01 0.11 -0.02 0.06 0.41 0.06 0.22 13 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 14 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.11 15 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 17 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 18 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 21 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 22 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.7201 895.8512 974.0319 Red. masses -- 1.5255 1.1395 1.5964 Frc consts -- 0.6956 0.5388 0.8924 IR Inten -- 1.6618 15.7327 0.1970 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 2 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 3 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 4 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 5 6 -0.01 0.04 -0.08 0.05 0.01 0.04 0.10 0.04 -0.03 6 6 0.01 0.05 0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 7 1 0.12 0.02 -0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 8 1 -0.12 0.02 0.01 0.06 0.09 0.03 -0.09 0.07 0.02 9 1 0.15 0.02 -0.20 -0.01 -0.11 0.09 0.12 0.03 -0.14 10 1 0.45 -0.18 0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 11 1 0.17 0.01 0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 12 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 13 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 0.32 -0.01 0.14 14 1 -0.15 0.02 0.20 -0.01 0.11 0.09 -0.12 0.03 0.14 15 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 17 6 0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 18 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 20 1 0.02 0.06 0.01 -0.35 0.09 -0.31 0.30 -0.15 0.31 21 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7839 982.9173 995.1715 Red. masses -- 1.3121 1.4257 1.8994 Frc consts -- 0.7436 0.8115 1.1083 IR Inten -- 1.7837 6.1637 0.0645 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 2 6 0.01 0.03 -0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 3 6 0.01 -0.03 -0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 4 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 5 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 6 6 -0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 7 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 8 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 9 1 0.07 -0.16 0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 10 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 11 1 0.19 -0.01 0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 12 1 0.19 0.01 0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 13 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 14 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 15 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 16 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 17 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 18 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 0.34 -0.15 0.31 21 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7259 1060.4079 1071.3747 Red. masses -- 2.1785 1.6521 1.9846 Frc consts -- 1.4387 1.0945 1.3422 IR Inten -- 1.7693 2.3260 7.1676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 2 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 3 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.02 0.00 0.04 4 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 5 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 6 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 7 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 8 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 9 1 0.08 0.17 -0.08 0.11 0.08 -0.20 -0.09 0.00 0.15 10 1 -0.25 -0.09 0.45 -0.22 0.01 -0.08 0.04 -0.03 0.04 11 1 -0.09 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 12 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 13 1 -0.25 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 14 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.00 -0.15 15 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 16 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 17 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 18 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 19 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.17 0.00 20 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 21 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 22 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 23 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0933 1099.5612 1099.6859 Red. masses -- 1.6034 2.3221 1.7804 Frc consts -- 1.1309 1.6541 1.2685 IR Inten -- 5.1827 7.7905 13.9751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 2 6 0.03 0.03 -0.02 -0.01 -0.02 0.00 -0.10 0.01 0.02 3 6 0.03 -0.03 -0.02 -0.02 0.02 0.01 0.10 0.01 -0.02 4 6 -0.03 0.00 0.00 0.01 0.00 0.00 -0.10 -0.08 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 7 1 0.06 0.05 -0.05 0.00 0.03 0.00 0.08 0.25 -0.10 8 1 0.06 -0.05 -0.05 0.01 -0.04 -0.01 -0.08 0.25 0.10 9 1 -0.05 0.19 0.01 0.02 -0.03 -0.04 -0.23 0.18 0.22 10 1 0.03 -0.03 0.16 0.03 0.01 -0.06 0.05 -0.11 0.16 11 1 -0.02 0.03 0.01 0.00 -0.02 -0.01 -0.14 0.34 0.19 12 1 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.14 0.34 -0.19 13 1 0.03 0.03 0.16 0.04 0.00 -0.05 -0.05 -0.11 -0.16 14 1 -0.05 -0.19 0.01 0.00 0.02 -0.03 0.23 0.18 -0.23 15 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 16 6 -0.11 0.03 0.07 0.12 0.01 -0.10 -0.04 0.02 -0.01 17 6 -0.11 -0.03 0.07 0.12 -0.01 -0.10 0.04 0.02 0.00 18 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.02 0.00 19 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 -0.06 0.00 20 1 0.27 0.55 -0.16 0.42 0.43 -0.29 0.02 -0.11 0.13 21 1 0.27 -0.55 -0.16 0.43 -0.42 -0.28 0.00 -0.13 -0.15 22 8 0.02 -0.06 -0.02 -0.04 0.06 0.02 0.00 0.02 0.00 23 8 0.02 0.06 -0.02 -0.04 -0.06 0.02 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1165.4357 1170.7235 1182.0202 Red. masses -- 1.2126 1.1503 1.2225 Frc consts -- 0.9704 0.9289 1.0063 IR Inten -- 1.6794 1.5640 0.7478 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.02 0.00 0.00 0.05 -0.04 0.01 2 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 0.02 0.02 3 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 4 6 0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 0.04 0.01 5 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 6 6 -0.02 0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 7 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 8 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 -0.11 -0.03 9 1 -0.22 0.36 0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 10 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 11 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 12 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 13 1 0.05 0.03 -0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 14 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 21 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5359 1204.1260 1208.8667 Red. masses -- 1.4139 1.1546 3.0313 Frc consts -- 1.2027 0.9863 2.6100 IR Inten -- 1.1209 34.5273 232.5841 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 2 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 3 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 4 6 0.03 0.08 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 5 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 7 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 8 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 9 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 10 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 11 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.15 -0.08 12 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.15 0.08 13 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 14 1 -0.13 -0.11 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 15 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 16 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 17 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 18 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 19 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 20 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.32 -0.33 0.15 21 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.32 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4040 1306.5655 1335.6889 Red. masses -- 1.1163 2.8459 1.3215 Frc consts -- 1.0120 2.8624 1.3891 IR Inten -- 2.6913 10.9362 0.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 2 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 3 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 4 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 5 6 -0.01 0.01 0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 6 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 7 1 0.25 0.39 -0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 8 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 9 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 10 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 11 1 -0.02 0.04 0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 12 1 -0.02 -0.04 0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 13 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 14 1 0.19 0.35 -0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 15 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 16 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 17 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 0.03 0.00 0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 21 1 0.03 0.00 0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 22 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4484 1391.4537 1403.8456 Red. masses -- 3.4417 1.3660 1.4397 Frc consts -- 3.9261 1.5583 1.6717 IR Inten -- 163.5659 46.6567 10.4857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.02 -0.04 0.00 2 6 -0.01 -0.05 0.01 -0.03 -0.05 0.02 -0.08 0.08 0.06 3 6 0.04 -0.04 -0.02 0.03 -0.05 -0.02 -0.08 -0.08 0.06 4 6 0.01 0.01 -0.01 0.01 0.02 0.00 0.02 0.04 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.02 6 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.02 7 1 -0.44 0.23 -0.08 -0.40 0.22 -0.08 0.48 -0.11 0.03 8 1 0.27 0.16 0.06 0.46 0.24 0.09 0.48 0.11 0.03 9 1 0.04 0.16 -0.25 0.07 0.26 -0.43 0.11 0.17 -0.41 10 1 0.00 0.01 0.00 0.02 0.02 -0.01 0.10 0.04 -0.10 11 1 0.00 0.03 0.03 -0.01 0.04 0.02 0.01 0.04 0.00 12 1 0.01 0.04 -0.01 0.01 0.04 -0.03 0.01 -0.04 0.00 13 1 -0.03 0.02 0.02 -0.01 0.01 0.01 0.10 -0.04 -0.10 14 1 -0.07 0.25 0.42 -0.06 0.23 0.38 0.11 -0.17 -0.42 15 6 0.20 -0.13 -0.14 -0.07 0.04 0.05 0.02 -0.01 -0.01 16 6 -0.07 -0.02 0.05 0.02 0.00 -0.02 0.00 0.00 0.01 17 6 -0.07 0.01 0.05 0.02 -0.01 -0.02 0.00 0.00 0.01 18 6 0.20 0.13 -0.14 -0.06 -0.04 0.04 0.02 0.01 -0.01 19 8 -0.16 0.00 0.11 0.05 0.00 -0.04 -0.01 0.00 0.01 20 1 -0.11 -0.13 0.11 0.07 0.06 -0.03 -0.04 -0.02 0.00 21 1 -0.16 0.16 0.10 0.01 -0.03 -0.04 -0.04 0.02 0.00 22 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2072 1441.3851 1480.1711 Red. masses -- 2.0876 2.3164 5.6598 Frc consts -- 2.4391 2.8355 7.3060 IR Inten -- 1.5615 3.1186 98.3321 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 2 6 -0.03 0.21 0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 3 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 4 6 0.02 0.05 -0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 5 6 0.00 0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 6 6 0.00 -0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 7 1 -0.21 0.37 -0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 8 1 -0.21 -0.37 -0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 9 1 0.05 -0.34 0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 10 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 11 1 0.00 0.07 0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 12 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 13 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 14 1 0.05 0.34 0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 18 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 21 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.9650 1672.5324 1695.3832 Red. masses -- 4.5385 9.5417 8.4341 Frc consts -- 6.3826 15.7262 14.2832 IR Inten -- 2.7943 13.5189 18.2352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 2 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 3 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 4 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 5 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 6 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 7 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 8 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 9 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 10 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 11 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 12 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 13 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 14 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 17 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 21 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3557 2175.7813 2985.5309 Red. masses -- 13.1577 12.8775 1.0862 Frc consts -- 34.1668 35.9181 5.7042 IR Inten -- 616.8049 199.7836 0.5082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 10 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 15 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 18 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 22 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 23 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0449 3078.3775 3079.2738 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8247 5.8568 5.8771 IR Inten -- 11.2901 6.3370 2.0313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 3 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.14 0.36 0.04 0.20 0.56 0.04 0.18 0.52 8 1 0.00 -0.14 0.36 0.04 -0.19 0.54 -0.04 0.19 -0.55 9 1 0.51 0.20 0.21 -0.33 -0.11 -0.16 0.37 0.13 0.18 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.51 -0.20 0.21 -0.35 0.12 -0.17 -0.35 0.12 -0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.3118 3165.2919 3179.4987 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3630 6.3604 6.4200 IR Inten -- 49.6957 10.6158 45.8241 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.01 -0.06 0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 5 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 6 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.03 0.04 7 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.10 0.72 0.07 -0.09 -0.62 -0.06 -0.02 -0.15 -0.02 11 1 -0.08 -0.09 0.12 0.08 0.09 -0.13 -0.31 -0.35 0.51 12 1 0.06 -0.07 -0.11 0.09 -0.10 -0.15 0.31 -0.35 -0.51 13 1 -0.09 0.63 -0.06 -0.10 0.71 -0.07 0.02 -0.16 0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8657 3220.0943 3226.9079 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5154 6.6014 6.6716 IR Inten -- 73.9543 52.8040 86.2355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 11 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 12 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 13 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 0.02 -0.28 0.42 0.50 0.27 -0.42 -0.50 21 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 0.27 0.42 -0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.832982103.244972772.54125 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25781 0.85807 0.65093 1 imaginary frequencies ignored. Zero-point vibrational energy 485713.8 (Joules/Mol) 116.08839 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.90 160.76 163.45 239.42 270.66 (Kelvin) 319.09 347.44 489.68 564.41 643.85 708.43 790.81 839.09 864.11 975.29 1004.75 1053.63 1112.69 1151.48 1153.70 1265.72 1288.93 1401.41 1411.13 1414.20 1431.83 1523.27 1525.69 1541.47 1574.15 1582.02 1582.20 1676.80 1684.41 1700.66 1728.74 1732.47 1739.29 1784.66 1879.85 1921.76 2001.98 2001.99 2019.82 2026.09 2073.83 2129.63 2222.86 2406.40 2439.28 3020.50 3130.46 4295.51 4327.90 4429.09 4430.38 4552.73 4554.14 4574.58 4589.50 4632.99 4642.79 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.501 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.558 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339818D-68 -68.468753 -157.655130 Total V=0 0.421234D+17 16.624523 38.279380 Vib (Bot) 0.351399D-82 -82.454200 -189.857811 Vib (Bot) 1 0.330394D+01 0.519033 1.195117 Vib (Bot) 2 0.183233D+01 0.263004 0.605588 Vib (Bot) 3 0.180143D+01 0.255617 0.588580 Vib (Bot) 4 0.121248D+01 0.083673 0.192664 Vib (Bot) 5 0.106462D+01 0.027196 0.062622 Vib (Bot) 6 0.891238D+00 -0.050007 -0.115144 Vib (Bot) 7 0.811442D+00 -0.090742 -0.208942 Vib (Bot) 8 0.545461D+00 -0.263236 -0.606124 Vib (Bot) 9 0.456905D+00 -0.340174 -0.783280 Vib (Bot) 10 0.383989D+00 -0.415682 -0.957142 Vib (Bot) 11 0.336041D+00 -0.473607 -1.090521 Vib (Bot) 12 0.285618D+00 -0.544215 -1.253102 Vib (Bot) 13 0.260448D+00 -0.584279 -1.345353 Vib (Bot) 14 0.248473D+00 -0.604720 -1.392420 Vib (V=0) 0.435589D+03 2.639077 6.076699 Vib (V=0) 1 0.384156D+01 0.584508 1.345879 Vib (V=0) 2 0.239932D+01 0.380089 0.875187 Vib (V=0) 3 0.236953D+01 0.374662 0.862692 Vib (V=0) 4 0.181152D+01 0.258044 0.594169 Vib (V=0) 5 0.167619D+01 0.224323 0.516524 Vib (V=0) 6 0.152191D+01 0.182390 0.419968 Vib (V=0) 7 0.145312D+01 0.162302 0.373713 Vib (V=0) 8 0.123995D+01 0.093405 0.215072 Vib (V=0) 9 0.117732D+01 0.070894 0.163241 Vib (V=0) 10 0.113043D+01 0.053245 0.122602 Vib (V=0) 11 0.110243D+01 0.042352 0.097518 Vib (V=0) 12 0.107583D+01 0.031743 0.073090 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103545D+07 6.015131 13.850351 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008902 -0.000014915 -0.000003500 2 6 -0.000011000 0.000007507 -0.000010408 3 6 0.000003696 -0.000014927 -0.000009152 4 6 0.000007030 0.000020340 0.000004211 5 6 -0.000009919 0.000004201 0.000010329 6 6 -0.000002280 0.000001074 0.000005931 7 1 0.000000685 -0.000011234 0.000006697 8 1 -0.000006180 0.000010039 -0.000002687 9 1 0.000004763 0.000012639 -0.000004285 10 1 0.000008729 -0.000019711 0.000004286 11 1 -0.000000133 -0.000000821 0.000001779 12 1 -0.000000960 -0.000000209 0.000002084 13 1 0.000003542 0.000005946 0.000000426 14 1 0.000002198 0.000002301 -0.000008978 15 6 0.000007270 -0.000008105 -0.000012761 16 6 -0.000009115 0.000040430 -0.000001561 17 6 -0.000028905 -0.000059689 0.000027833 18 6 0.000011854 0.000020098 -0.000014022 19 8 0.000000475 0.000004800 0.000002929 20 1 0.000002959 -0.000002975 -0.000006134 21 1 0.000010656 0.000002637 0.000006659 22 8 -0.000003453 0.000006471 -0.000000399 23 8 -0.000000813 -0.000005895 0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059689 RMS 0.000012667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021117 RMS 0.000003670 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03248 0.00048 0.00177 0.00445 0.00489 Eigenvalues --- 0.00578 0.00626 0.00661 0.00788 0.00846 Eigenvalues --- 0.00863 0.01214 0.01274 0.01363 0.01481 Eigenvalues --- 0.01594 0.01625 0.01876 0.02035 0.02072 Eigenvalues --- 0.02260 0.02372 0.02515 0.02588 0.02614 Eigenvalues --- 0.03378 0.03647 0.03704 0.04888 0.04998 Eigenvalues --- 0.05113 0.05452 0.05703 0.06996 0.09092 Eigenvalues --- 0.09661 0.10323 0.13212 0.15566 0.20279 Eigenvalues --- 0.21252 0.25430 0.26569 0.27073 0.28286 Eigenvalues --- 0.28765 0.31534 0.31616 0.33072 0.33255 Eigenvalues --- 0.34087 0.34853 0.35012 0.35298 0.35836 Eigenvalues --- 0.38218 0.38578 0.41224 0.42946 0.53247 Eigenvalues --- 0.64563 1.17459 1.18162 Eigenvectors required to have negative eigenvalues: R17 R4 R24 R25 R9 1 0.35445 0.34922 0.22242 0.21783 0.16938 R18 R5 R21 R23 D1 1 0.16732 0.14664 0.13063 0.12915 -0.12618 Angle between quadratic step and forces= 73.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009549 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R2 2.63249 -0.00001 0.00000 0.00000 0.00000 2.63249 R3 2.08319 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R4 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R5 4.53415 0.00000 0.00000 -0.00015 -0.00015 4.53400 R6 2.87803 -0.00001 0.00000 -0.00004 -0.00004 2.87799 R7 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R8 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R9 5.15514 -0.00001 0.00000 -0.00029 -0.00029 5.15485 R10 5.03798 0.00000 0.00000 -0.00043 -0.00043 5.03756 R11 2.81672 -0.00001 0.00000 -0.00003 -0.00003 2.81670 R12 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 5.03746 0.00000 0.00000 0.00010 0.00010 5.03756 R15 2.63249 -0.00001 0.00000 0.00000 0.00000 2.63249 R16 2.08323 -0.00001 0.00000 -0.00006 -0.00006 2.08317 R17 4.08638 0.00000 0.00000 -0.00006 -0.00006 4.08632 R18 4.53395 0.00000 0.00000 0.00005 0.00005 4.53400 R19 2.64042 0.00000 0.00000 -0.00001 -0.00001 2.64040 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 5.11433 0.00000 0.00000 0.00005 0.00005 5.11437 R22 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R23 5.11422 0.00000 0.00000 0.00015 0.00015 5.11437 R24 4.83917 0.00000 0.00000 0.00008 0.00008 4.83925 R25 4.83915 0.00000 0.00000 0.00010 0.00010 4.83925 R26 2.81423 0.00001 0.00000 0.00001 0.00001 2.81424 R27 2.66259 -0.00001 0.00000 -0.00004 -0.00004 2.66255 R28 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 R29 2.66156 0.00002 0.00000 0.00010 0.00010 2.66166 R30 2.06536 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R31 2.81421 0.00001 0.00000 0.00003 0.00003 2.81424 R32 2.06536 0.00000 0.00000 -0.00003 -0.00003 2.06534 R33 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R34 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.09306 -0.00001 0.00000 -0.00003 -0.00003 2.09302 A2 2.02905 0.00000 0.00000 0.00002 0.00002 2.02907 A3 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A4 2.15909 0.00000 0.00000 0.00009 0.00009 2.15917 A5 1.42420 0.00000 0.00000 0.00006 0.00006 1.42425 A6 1.98196 0.00000 0.00000 0.00003 0.00003 1.98199 A7 1.92126 0.00000 0.00000 0.00004 0.00004 1.92130 A8 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A9 1.91896 0.00000 0.00000 -0.00007 -0.00007 1.91890 A10 1.90389 -0.00001 0.00000 -0.00011 -0.00011 1.90377 A11 1.54967 0.00000 0.00000 0.00014 0.00014 1.54981 A12 1.79279 0.00000 0.00000 0.00020 0.00020 1.79299 A13 1.85760 0.00000 0.00000 0.00011 0.00011 1.85771 A14 1.35781 0.00000 0.00000 -0.00019 -0.00019 1.35762 A15 0.96983 0.00000 0.00000 -0.00017 -0.00017 0.96966 A16 2.75939 0.00000 0.00000 0.00004 0.00004 2.75943 A17 2.57711 0.00000 0.00000 -0.00011 -0.00011 2.57700 A18 1.98197 0.00001 0.00000 0.00002 0.00002 1.98199 A19 1.91898 -0.00001 0.00000 -0.00009 -0.00009 1.91890 A20 1.90374 0.00000 0.00000 0.00004 0.00004 1.90377 A21 1.79315 0.00000 0.00000 -0.00016 -0.00016 1.79299 A22 1.92118 0.00000 0.00000 0.00012 0.00012 1.92130 A23 1.87558 -0.00001 0.00000 -0.00012 -0.00012 1.87546 A24 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A25 0.96944 0.00000 0.00000 0.00021 0.00021 0.96966 A26 2.57685 0.00000 0.00000 0.00015 0.00015 2.57700 A27 2.09311 -0.00001 0.00000 -0.00009 -0.00009 2.09302 A28 2.02903 0.00000 0.00000 0.00004 0.00004 2.02907 A29 1.65519 0.00000 0.00000 0.00001 0.00001 1.65520 A30 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A31 2.15913 0.00000 0.00000 0.00004 0.00004 2.15917 A32 1.42415 0.00000 0.00000 0.00010 0.00010 1.42425 A33 2.06324 0.00000 0.00000 0.00002 0.00002 2.06326 A34 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A35 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A36 1.57285 0.00000 0.00000 0.00003 0.00003 1.57287 A37 2.07214 0.00000 0.00000 0.00007 0.00007 2.07220 A38 2.06324 0.00000 0.00000 0.00002 0.00002 2.06326 A39 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A40 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A41 1.57288 0.00000 0.00000 -0.00001 -0.00001 1.57287 A42 2.07212 0.00000 0.00000 0.00009 0.00009 2.07221 A43 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A44 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35203 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 1.74582 0.00000 0.00000 -0.00010 -0.00010 1.74572 A47 1.87753 0.00000 0.00000 0.00004 0.00004 1.87757 A48 0.84578 0.00000 0.00000 -0.00002 -0.00002 0.84576 A49 1.42426 0.00000 0.00000 -0.00007 -0.00007 1.42419 A50 1.56870 0.00000 0.00000 0.00001 0.00001 1.56872 A51 2.08076 0.00000 0.00000 0.00006 0.00006 2.08082 A52 1.56854 0.00000 0.00000 -0.00009 -0.00009 1.56844 A53 2.31784 -0.00001 0.00000 0.00001 0.00001 2.31785 A54 1.28960 0.00000 0.00000 0.00008 0.00008 1.28968 A55 1.86746 0.00000 0.00000 0.00001 0.00001 1.86748 A56 2.10329 0.00000 0.00000 -0.00001 -0.00001 2.10329 A57 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A58 1.87761 0.00000 0.00000 -0.00004 -0.00004 1.87757 A59 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A60 0.95471 0.00000 0.00000 0.00001 0.00001 0.95472 A61 0.86064 0.00000 0.00000 0.00003 0.00003 0.86067 A62 1.59184 0.00000 0.00000 -0.00005 -0.00005 1.59178 A63 2.31862 0.00000 0.00000 0.00003 0.00003 2.31865 A64 0.84579 0.00000 0.00000 -0.00003 -0.00003 0.84576 A65 1.56875 0.00000 0.00000 -0.00003 -0.00003 1.56872 A66 1.42420 0.00000 0.00000 -0.00001 -0.00001 1.42419 A67 2.08091 0.00000 0.00000 -0.00009 -0.00009 2.08082 A68 2.31791 0.00000 0.00000 -0.00005 -0.00005 2.31785 A69 1.56840 0.00000 0.00000 0.00004 0.00004 1.56844 A70 1.28974 0.00000 0.00000 -0.00006 -0.00006 1.28968 A71 1.86755 -0.00001 0.00000 -0.00008 -0.00008 1.86748 A72 2.20167 0.00000 0.00000 0.00004 0.00004 2.20170 A73 2.10318 0.00000 0.00000 0.00011 0.00011 2.10329 A74 1.90266 0.00000 0.00000 0.00006 0.00006 1.90272 A75 2.35206 0.00000 0.00000 -0.00003 -0.00003 2.35203 A76 2.02842 0.00000 0.00000 -0.00003 -0.00003 2.02839 A77 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A78 1.42278 0.00000 0.00000 -0.00006 -0.00006 1.42271 D1 0.56244 0.00000 0.00000 -0.00024 -0.00024 0.56220 D2 2.72241 0.00000 0.00000 -0.00026 -0.00026 2.72214 D3 -1.54473 0.00000 0.00000 -0.00012 -0.00012 -1.54484 D4 -2.96455 0.00000 0.00000 -0.00025 -0.00025 -2.96480 D5 -0.80458 0.00000 0.00000 -0.00028 -0.00028 -0.80486 D6 1.21147 0.00000 0.00000 -0.00013 -0.00013 1.21134 D7 -0.58781 0.00000 0.00000 0.00004 0.00004 -0.58778 D8 2.72338 0.00000 0.00000 0.00000 0.00000 2.72339 D9 2.95353 0.00000 0.00000 0.00005 0.00005 2.95357 D10 -0.01846 0.00000 0.00000 0.00002 0.00002 -0.01845 D11 1.19970 0.00000 0.00000 -0.00010 -0.00010 1.19960 D12 -1.77229 0.00000 0.00000 -0.00013 -0.00013 -1.77242 D13 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D14 2.16082 0.00000 0.00000 0.00043 0.00043 2.16125 D15 -2.09146 0.00000 0.00000 0.00043 0.00043 -2.09103 D16 1.15453 0.00000 0.00000 0.00025 0.00025 1.15478 D17 -2.16153 0.00000 0.00000 0.00029 0.00029 -2.16125 D18 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D19 2.03051 0.00000 0.00000 0.00039 0.00039 2.03091 D20 -1.00668 0.00000 0.00000 0.00022 0.00022 -1.00647 D21 2.09077 0.00000 0.00000 0.00026 0.00026 2.09103 D22 -2.03128 0.00000 0.00000 0.00037 0.00037 -2.03091 D23 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D24 -3.03757 0.00000 0.00000 0.00019 0.00019 -3.03737 D25 -0.82548 0.00000 0.00000 0.00015 0.00015 -0.82533 D26 1.33566 0.00000 0.00000 0.00026 0.00026 1.33591 D27 -2.91662 0.00000 0.00000 0.00025 0.00025 -2.91637 D28 0.32937 0.00000 0.00000 0.00008 0.00008 0.32945 D29 -1.15494 0.00000 0.00000 0.00016 0.00016 -1.15478 D30 1.00620 0.00000 0.00000 0.00027 0.00027 1.00647 D31 3.03711 0.00000 0.00000 0.00027 0.00027 3.03737 D32 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D33 1.55350 0.00000 0.00000 -0.00011 -0.00011 1.55339 D34 2.64313 0.00000 0.00000 -0.00016 -0.00016 2.64297 D35 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D36 2.00264 -0.00001 0.00000 -0.00026 -0.00026 2.00238 D37 -2.79735 0.00000 0.00000 -0.00020 -0.00020 -2.79755 D38 -1.70772 0.00000 0.00000 -0.00025 -0.00025 -1.70797 D39 1.93244 0.00000 0.00000 -0.00019 -0.00019 1.93225 D40 -2.34821 -0.00001 0.00000 -0.00034 -0.00034 -2.34855 D41 -0.98625 0.00000 0.00000 -0.00036 -0.00036 -0.98661 D42 0.10338 0.00000 0.00000 -0.00041 -0.00041 0.10296 D43 -2.53964 0.00000 0.00000 -0.00036 -0.00036 -2.54000 D44 -0.53711 -0.00001 0.00000 -0.00051 -0.00051 -0.53762 D45 0.96818 0.00001 0.00000 0.00007 0.00007 0.96825 D46 -0.56196 0.00000 0.00000 -0.00024 -0.00024 -0.56220 D47 2.96487 0.00000 0.00000 -0.00008 -0.00008 2.96480 D48 1.19465 0.00000 0.00000 -0.00020 -0.00020 1.19446 D49 -2.72190 0.00000 0.00000 -0.00024 -0.00024 -2.72214 D50 0.80493 0.00000 0.00000 -0.00007 -0.00007 0.80486 D51 -0.96529 0.00000 0.00000 -0.00020 -0.00020 -0.96548 D52 1.54511 0.00000 0.00000 -0.00026 -0.00026 1.54484 D53 -1.21125 0.00000 0.00000 -0.00010 -0.00010 -1.21134 D54 -2.98146 0.00000 0.00000 -0.00022 -0.00022 -2.98168 D55 -0.95474 0.00000 0.00000 -0.00010 -0.00010 -0.95485 D56 -2.79800 0.00001 0.00000 -0.00011 -0.00011 -2.79811 D57 2.37192 0.00000 0.00000 -0.00038 -0.00038 2.37154 D58 0.58773 0.00000 0.00000 0.00005 0.00005 0.58778 D59 -2.72349 0.00000 0.00000 0.00010 0.00010 -2.72339 D60 -2.95345 0.00000 0.00000 -0.00012 -0.00012 -2.95357 D61 0.01851 0.00000 0.00000 -0.00006 -0.00006 0.01845 D62 -1.19965 0.00000 0.00000 0.00005 0.00005 -1.19960 D63 1.77232 0.00000 0.00000 0.00010 0.00010 1.77242 D64 -3.05377 0.00001 0.00000 0.00003 0.00003 -3.05374 D65 -1.10675 0.00000 0.00000 0.00001 0.00001 -1.10674 D66 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D67 2.97264 0.00000 0.00000 0.00009 0.00009 2.97273 D68 0.80987 0.00000 0.00000 -0.00002 -0.00002 0.80986 D69 -2.97274 0.00000 0.00000 0.00000 0.00000 -2.97273 D70 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D71 -2.16280 0.00000 0.00000 -0.00007 -0.00007 -2.16288 D72 -0.80996 0.00000 0.00000 0.00010 0.00010 -0.80986 D73 2.16275 0.00000 0.00000 0.00013 0.00013 2.16288 D74 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D75 2.71327 0.00000 0.00000 0.00000 0.00000 2.71327 D76 -1.87106 0.00000 0.00000 -0.00006 -0.00006 -1.87111 D77 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D78 2.31143 0.00000 0.00000 -0.00002 -0.00002 2.31140 D79 -1.38413 0.00000 0.00000 0.00003 0.00003 -1.38409 D80 0.31473 0.00000 0.00000 -0.00003 -0.00003 0.31470 D81 2.18583 0.00000 0.00000 -0.00001 -0.00001 2.18582 D82 -1.78597 0.00000 0.00000 0.00001 0.00001 -1.78596 D83 -1.59798 0.00000 0.00000 0.00000 0.00000 -1.59798 D84 -2.71323 0.00000 0.00000 -0.00004 -0.00004 -2.71327 D85 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D86 1.87123 0.00000 0.00000 -0.00012 -0.00012 1.87111 D87 -2.31139 0.00000 0.00000 -0.00001 -0.00001 -2.31140 D88 2.49942 0.00000 0.00000 -0.00004 -0.00004 2.49939 D89 1.38417 0.00000 0.00000 -0.00008 -0.00008 1.38409 D90 -2.18574 0.00000 0.00000 -0.00008 -0.00008 -2.18582 D91 -0.31455 -0.00001 0.00000 -0.00015 -0.00015 -0.31470 D92 1.78601 0.00000 0.00000 -0.00005 -0.00005 1.78596 D93 1.94923 0.00000 0.00000 -0.00002 -0.00002 1.94921 D94 1.51781 0.00000 0.00000 -0.00003 -0.00003 1.51778 D95 2.35441 0.00000 0.00000 -0.00005 -0.00005 2.35436 D96 -0.00564 0.00000 0.00000 -0.00002 -0.00002 -0.00566 D97 -2.68734 0.00000 0.00000 -0.00001 -0.00001 -2.68735 D98 -1.20252 0.00000 0.00000 -0.00002 -0.00002 -1.20254 D99 -1.63394 0.00000 0.00000 -0.00003 -0.00003 -1.63397 D100 -0.79734 0.00000 0.00000 -0.00005 -0.00005 -0.79739 D101 3.12580 0.00000 0.00000 -0.00002 -0.00002 3.12578 D102 0.44410 0.00000 0.00000 -0.00001 -0.00001 0.44409 D103 0.00914 0.00000 0.00000 0.00007 0.00007 0.00921 D104 -3.12441 0.00000 0.00000 0.00007 0.00007 -3.12435 D105 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D106 0.50859 0.00000 0.00000 0.00006 0.00006 0.50865 D107 -0.44591 0.00000 0.00000 0.00005 0.00005 -0.44586 D108 -0.00833 0.00000 0.00000 0.00002 0.00002 -0.00832 D109 -1.86273 0.00000 0.00000 0.00007 0.00007 -1.86265 D110 1.77237 0.00000 0.00000 -0.00009 -0.00009 1.77228 D111 0.44586 0.00000 0.00000 -0.00001 -0.00001 0.44586 D112 0.95448 0.00000 0.00000 0.00003 0.00003 0.95450 D113 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D114 0.43755 0.00000 0.00000 -0.00001 -0.00001 0.43754 D115 -1.41684 0.00000 0.00000 0.00004 0.00004 -1.41680 D116 2.21825 0.00000 0.00000 -0.00012 -0.00012 2.21814 D117 0.00827 0.00000 0.00000 0.00004 0.00004 0.00832 D118 0.51688 0.00000 0.00000 0.00008 0.00008 0.51696 D119 -0.43761 0.00000 0.00000 0.00007 0.00007 -0.43754 D120 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D121 -1.85443 0.00000 0.00000 0.00009 0.00009 -1.85434 D122 1.78066 0.00000 0.00000 -0.00006 -0.00006 1.78060 D123 1.86273 0.00000 0.00000 -0.00008 -0.00008 1.86265 D124 2.37134 0.00000 0.00000 -0.00004 -0.00004 2.37130 D125 1.41684 0.00000 0.00000 -0.00005 -0.00005 1.41680 D126 1.85442 0.00000 0.00000 -0.00008 -0.00008 1.85434 D127 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D128 -2.64806 0.00000 0.00000 -0.00018 -0.00018 -2.64825 D129 -1.77219 0.00000 0.00000 -0.00009 -0.00009 -1.77228 D130 -1.26358 0.00000 0.00000 -0.00005 -0.00005 -1.26363 D131 -2.21808 0.00000 0.00000 -0.00006 -0.00006 -2.21814 D132 -1.78051 0.00000 0.00000 -0.00009 -0.00009 -1.78060 D133 2.64829 0.00000 0.00000 -0.00004 -0.00004 2.64825 D134 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D135 -0.58550 0.00000 0.00000 0.00003 0.00003 -0.58547 D136 -0.89514 0.00000 0.00000 0.00003 0.00003 -0.89511 D137 -2.29212 0.00000 0.00000 0.00009 0.00009 -2.29203 D138 1.40296 0.00000 0.00000 0.00010 0.00010 1.40306 D139 -1.94934 0.00000 0.00000 0.00013 0.00013 -1.94921 D140 1.20234 0.00000 0.00000 0.00020 0.00020 1.20254 D141 -1.88422 0.00001 0.00000 0.00021 0.00021 -1.88401 D142 1.26746 0.00001 0.00000 0.00028 0.00028 1.26774 D143 -1.51788 0.00000 0.00000 0.00010 0.00010 -1.51778 D144 1.63381 0.00000 0.00000 0.00016 0.00016 1.63397 D145 -2.35449 0.00000 0.00000 0.00013 0.00013 -2.35436 D146 0.79719 0.00000 0.00000 0.00020 0.00020 0.79739 D147 0.00559 0.00000 0.00000 0.00007 0.00007 0.00566 D148 -3.12591 0.00000 0.00000 0.00013 0.00013 -3.12578 D149 2.68715 0.00000 0.00000 0.00020 0.00020 2.68735 D150 -0.44435 0.00000 0.00000 0.00026 0.00026 -0.44409 D151 -0.00912 0.00000 0.00000 -0.00008 -0.00008 -0.00921 D152 3.12448 0.00000 0.00000 -0.00013 -0.00013 3.12435 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000555 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-1.874206D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,13) 1.1024 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1624 -DE/DX = 0.0 ! ! R5 R(1,21) 2.3994 -DE/DX = 0.0 ! ! R6 R(2,3) 1.523 -DE/DX = 0.0 ! ! R7 R(2,8) 1.1224 -DE/DX = 0.0 ! ! R8 R(2,9) 1.1261 -DE/DX = 0.0 ! ! R9 R(2,17) 2.728 -DE/DX = 0.0 ! ! R10 R(2,21) 2.666 -DE/DX = 0.0 ! ! R11 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R12 R(3,7) 1.1224 -DE/DX = 0.0 ! ! R13 R(3,14) 1.1261 -DE/DX = 0.0 ! ! R14 R(3,20) 2.6657 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R16 R(4,10) 1.1024 -DE/DX = 0.0 ! ! R17 R(4,16) 2.1624 -DE/DX = 0.0 ! ! R18 R(4,20) 2.3993 -DE/DX = 0.0 ! ! R19 R(5,6) 1.3972 -DE/DX = 0.0 ! ! R20 R(5,11) 1.1006 -DE/DX = 0.0 ! ! R21 R(5,16) 2.7064 -DE/DX = 0.0 ! ! R22 R(6,12) 1.1006 -DE/DX = 0.0 ! ! R23 R(6,17) 2.7063 -DE/DX = 0.0 ! ! R24 R(10,16) 2.5608 -DE/DX = 0.0 ! ! R25 R(13,17) 2.5608 -DE/DX = 0.0 ! ! R26 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R27 R(15,19) 1.409 -DE/DX = 0.0 ! ! R28 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R29 R(16,17) 1.4084 -DE/DX = 0.0 ! ! R30 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R31 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R32 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R33 R(18,19) 1.409 -DE/DX = 0.0 ! ! R34 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9232 -DE/DX = 0.0 ! ! A2 A(2,1,13) 116.2559 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.9726 -DE/DX = 0.0 ! ! A4 A(6,1,21) 123.7065 -DE/DX = 0.0 ! ! A5 A(13,1,21) 81.6004 -DE/DX = 0.0 ! ! A6 A(1,2,3) 113.5579 -DE/DX = 0.0 ! ! A7 A(1,2,8) 110.08 -DE/DX = 0.0 ! ! A8 A(1,2,9) 107.4561 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.9486 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.0846 -DE/DX = 0.0 ! ! A11 A(3,2,17) 88.7897 -DE/DX = 0.0 ! ! A12 A(3,2,21) 102.7193 -DE/DX = 0.0 ! ! A13 A(8,2,9) 106.4327 -DE/DX = 0.0 ! ! A14 A(8,2,17) 77.7967 -DE/DX = 0.0 ! ! A15 A(8,2,21) 55.5672 -DE/DX = 0.0 ! ! A16 A(9,2,17) 158.1013 -DE/DX = 0.0 ! ! A17 A(9,2,21) 147.6574 -DE/DX = 0.0 ! ! A18 A(2,3,4) 113.5586 -DE/DX = 0.0 ! ! A19 A(2,3,7) 109.9496 -DE/DX = 0.0 ! ! A20 A(2,3,14) 109.0761 -DE/DX = 0.0 ! ! A21 A(2,3,20) 102.7398 -DE/DX = 0.0 ! ! A22 A(4,3,7) 110.0756 -DE/DX = 0.0 ! ! A23 A(4,3,14) 107.4627 -DE/DX = 0.0 ! ! A24 A(7,3,14) 106.4376 -DE/DX = 0.0 ! ! A25 A(7,3,20) 55.5451 -DE/DX = 0.0 ! ! A26 A(14,3,20) 147.6428 -DE/DX = 0.0 ! ! A27 A(3,4,5) 119.9266 -DE/DX = 0.0 ! ! A28 A(3,4,10) 116.2551 -DE/DX = 0.0 ! ! A29 A(3,4,16) 94.8353 -DE/DX = 0.0 ! ! A30 A(5,4,10) 119.9732 -DE/DX = 0.0 ! ! A31 A(5,4,20) 123.7091 -DE/DX = 0.0 ! ! A32 A(10,4,20) 81.5978 -DE/DX = 0.0 ! ! A33 A(4,5,6) 118.215 -DE/DX = 0.0 ! ! A34 A(4,5,11) 120.7318 -DE/DX = 0.0 ! ! A35 A(6,5,11) 120.3289 -DE/DX = 0.0 ! ! A36 A(6,5,16) 90.1175 -DE/DX = 0.0 ! ! A37 A(11,5,16) 118.7247 -DE/DX = 0.0 ! ! A38 A(1,6,5) 118.2151 -DE/DX = 0.0 ! ! A39 A(1,6,12) 120.7327 -DE/DX = 0.0 ! ! A40 A(5,6,12) 120.3281 -DE/DX = 0.0 ! ! A41 A(5,6,17) 90.1193 -DE/DX = 0.0 ! ! A42 A(12,6,17) 118.7235 -DE/DX = 0.0 ! ! A43 A(16,15,19) 109.0171 -DE/DX = 0.0 ! ! A44 A(16,15,23) 134.7623 -DE/DX = 0.0 ! ! A45 A(19,15,23) 116.2185 -DE/DX = 0.0 ! ! A46 A(4,16,15) 100.0282 -DE/DX = 0.0 ! ! A47 A(4,16,17) 107.5748 -DE/DX = 0.0 ! ! A48 A(5,16,10) 48.4599 -DE/DX = 0.0 ! ! A49 A(5,16,15) 81.6041 -DE/DX = 0.0 ! ! A50 A(5,16,17) 89.8802 -DE/DX = 0.0 ! ! A51 A(5,16,20) 119.2189 -DE/DX = 0.0 ! ! A52 A(10,16,15) 89.8705 -DE/DX = 0.0 ! ! A53 A(10,16,17) 132.8025 -DE/DX = 0.0 ! ! A54 A(10,16,20) 73.8887 -DE/DX = 0.0 ! ! A55 A(15,16,17) 106.9978 -DE/DX = 0.0 ! ! A56 A(15,16,20) 120.5099 -DE/DX = 0.0 ! ! A57 A(17,16,20) 126.1491 -DE/DX = 0.0 ! ! A58 A(1,17,16) 107.579 -DE/DX = 0.0 ! ! A59 A(1,17,18) 100.0225 -DE/DX = 0.0 ! ! A60 A(2,17,6) 54.7008 -DE/DX = 0.0 ! ! A61 A(2,17,13) 49.311 -DE/DX = 0.0 ! ! A62 A(2,17,16) 91.2055 -DE/DX = 0.0 ! ! A63 A(2,17,18) 132.8471 -DE/DX = 0.0 ! ! A64 A(6,17,13) 48.4601 -DE/DX = 0.0 ! ! A65 A(6,17,16) 89.8829 -DE/DX = 0.0 ! ! A66 A(6,17,18) 81.6009 -DE/DX = 0.0 ! ! A67 A(6,17,21) 119.2275 -DE/DX = 0.0 ! ! A68 A(13,17,16) 132.8063 -DE/DX = 0.0 ! ! A69 A(13,17,18) 89.8628 -DE/DX = 0.0 ! ! A70 A(13,17,21) 73.8966 -DE/DX = 0.0 ! ! A71 A(16,17,18) 107.0029 -DE/DX = 0.0 ! ! A72 A(16,17,21) 126.1464 -DE/DX = 0.0 ! ! A73 A(18,17,21) 120.5035 -DE/DX = 0.0 ! ! A74 A(17,18,19) 109.0147 -DE/DX = 0.0 ! ! A75 A(17,18,22) 134.7632 -DE/DX = 0.0 ! ! A76 A(19,18,22) 116.2199 -DE/DX = 0.0 ! ! A77 A(15,19,18) 107.9648 -DE/DX = 0.0 ! ! A78 A(3,20,16) 81.5192 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.2254 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 155.9824 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -88.5063 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -169.8559 -DE/DX = 0.0 ! ! D5 D(13,1,2,8) -46.099 -DE/DX = 0.0 ! ! D6 D(13,1,2,9) 69.4123 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -33.6791 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 156.0382 -DE/DX = 0.0 ! ! D9 D(13,1,6,5) 169.2247 -DE/DX = 0.0 ! ! D10 D(13,1,6,12) -1.0579 -DE/DX = 0.0 ! ! D11 D(21,1,6,5) 68.7378 -DE/DX = 0.0 ! ! D12 D(21,1,6,12) -101.5449 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0183 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 123.8058 -DE/DX = 0.0 ! ! D15 D(1,2,3,14) -119.8317 -DE/DX = 0.0 ! ! D16 D(1,2,3,20) 66.1498 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -123.8468 -DE/DX = 0.0 ! ! D18 D(8,2,3,7) -0.0228 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) 116.3397 -DE/DX = 0.0 ! ! D20 D(8,2,3,20) -57.6788 -DE/DX = 0.0 ! ! D21 D(9,2,3,4) 119.7923 -DE/DX = 0.0 ! ! D22 D(9,2,3,7) -116.3836 -DE/DX = 0.0 ! ! D23 D(9,2,3,14) -0.0212 -DE/DX = 0.0 ! ! D24 D(9,2,3,20) -174.0397 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) -47.2965 -DE/DX = 0.0 ! ! D26 D(17,2,3,7) 76.5275 -DE/DX = 0.0 ! ! D27 D(17,2,3,14) -167.11 -DE/DX = 0.0 ! ! D28 D(17,2,3,20) 18.8715 -DE/DX = 0.0 ! ! D29 D(21,2,3,4) -66.1732 -DE/DX = 0.0 ! ! D30 D(21,2,3,7) 57.6509 -DE/DX = 0.0 ! ! D31 D(21,2,3,14) 174.0134 -DE/DX = 0.0 ! ! D32 D(21,2,3,20) -0.0052 -DE/DX = 0.0 ! ! D33 D(3,2,17,6) 89.0091 -DE/DX = 0.0 ! ! D34 D(3,2,17,13) 151.4402 -DE/DX = 0.0 ! ! D35 D(3,2,17,16) 0.0063 -DE/DX = 0.0 ! ! D36 D(3,2,17,18) 114.7429 -DE/DX = 0.0 ! ! D37 D(8,2,17,6) -160.2764 -DE/DX = 0.0 ! ! D38 D(8,2,17,13) -97.8454 -DE/DX = 0.0 ! ! D39 D(8,2,17,16) 110.7207 -DE/DX = 0.0 ! ! D40 D(8,2,17,18) -134.5426 -DE/DX = 0.0 ! ! D41 D(9,2,17,6) -56.508 -DE/DX = 0.0 ! ! D42 D(9,2,17,13) 5.923 -DE/DX = 0.0 ! ! D43 D(9,2,17,16) -145.5109 -DE/DX = 0.0 ! ! D44 D(9,2,17,18) -30.7742 -DE/DX = 0.0 ! ! D45 D(17,2,21,1) 55.4725 -DE/DX = 0.0 ! ! D46 D(2,3,4,5) -32.1979 -DE/DX = 0.0 ! ! D47 D(2,3,4,10) 169.8746 -DE/DX = 0.0 ! ! D48 D(2,3,4,16) 68.4486 -DE/DX = 0.0 ! ! D49 D(7,3,4,5) -155.9534 -DE/DX = 0.0 ! ! D50 D(7,3,4,10) 46.1191 -DE/DX = 0.0 ! ! D51 D(7,3,4,16) -55.3068 -DE/DX = 0.0 ! ! D52 D(14,3,4,5) 88.5282 -DE/DX = 0.0 ! ! D53 D(14,3,4,10) -69.3993 -DE/DX = 0.0 ! ! D54 D(14,3,4,16) -170.8253 -DE/DX = 0.0 ! ! D55 D(2,3,20,16) -54.7028 -DE/DX = 0.0 ! ! D56 D(7,3,20,16) -160.3136 -DE/DX = 0.0 ! ! D57 D(14,3,20,16) 135.901 -DE/DX = 0.0 ! ! D58 D(3,4,5,6) 33.6745 -DE/DX = 0.0 ! ! D59 D(3,4,5,11) -156.0443 -DE/DX = 0.0 ! ! D60 D(10,4,5,6) -169.2204 -DE/DX = 0.0 ! ! D61 D(10,4,5,11) 1.0608 -DE/DX = 0.0 ! ! D62 D(20,4,5,6) -68.7349 -DE/DX = 0.0 ! ! D63 D(20,4,5,11) 101.5463 -DE/DX = 0.0 ! ! D64 D(3,4,16,15) -174.9684 -DE/DX = 0.0 ! ! D65 D(3,4,16,17) -63.4121 -DE/DX = 0.0 ! ! D66 D(4,5,6,1) -0.0035 -DE/DX = 0.0 ! ! D67 D(4,5,6,12) 170.32 -DE/DX = 0.0 ! ! D68 D(4,5,6,17) 46.4024 -DE/DX = 0.0 ! ! D69 D(11,5,6,1) -170.3253 -DE/DX = 0.0 ! ! D70 D(11,5,6,12) -0.0019 -DE/DX = 0.0 ! ! D71 D(11,5,6,17) -123.9194 -DE/DX = 0.0 ! ! D72 D(16,5,6,1) -46.4072 -DE/DX = 0.0 ! ! D73 D(16,5,6,12) 123.9162 -DE/DX = 0.0 ! ! D74 D(16,5,6,17) -0.0013 -DE/DX = 0.0 ! ! D75 D(6,5,16,10) 155.459 -DE/DX = 0.0 ! ! D76 D(6,5,16,15) -107.2036 -DE/DX = 0.0 ! ! D77 D(6,5,16,17) 0.0025 -DE/DX = 0.0 ! ! D78 D(6,5,16,20) 132.435 -DE/DX = 0.0 ! ! D79 D(11,5,16,10) -79.3047 -DE/DX = 0.0 ! ! D80 D(11,5,16,15) 18.0327 -DE/DX = 0.0 ! ! D81 D(11,5,16,17) 125.2389 -DE/DX = 0.0 ! ! D82 D(11,5,16,20) -102.3287 -DE/DX = 0.0 ! ! D83 D(5,6,17,2) -91.5575 -DE/DX = 0.0 ! ! D84 D(5,6,17,13) -155.4566 -DE/DX = 0.0 ! ! D85 D(5,6,17,16) 0.0025 -DE/DX = 0.0 ! ! D86 D(5,6,17,18) 107.2136 -DE/DX = 0.0 ! ! D87 D(5,6,17,21) -132.4329 -DE/DX = 0.0 ! ! D88 D(12,6,17,2) 143.2064 -DE/DX = 0.0 ! ! D89 D(12,6,17,13) 79.3073 -DE/DX = 0.0 ! ! D90 D(12,6,17,16) -125.2336 -DE/DX = 0.0 ! ! D91 D(12,6,17,18) -18.0225 -DE/DX = 0.0 ! ! D92 D(12,6,17,21) 102.331 -DE/DX = 0.0 ! ! D93 D(19,15,16,4) 111.6827 -DE/DX = 0.0 ! ! D94 D(19,15,16,5) 86.9643 -DE/DX = 0.0 ! ! D95 D(19,15,16,10) 134.8975 -DE/DX = 0.0 ! ! D96 D(19,15,16,17) -0.323 -DE/DX = 0.0 ! ! D97 D(19,15,16,20) -153.9732 -DE/DX = 0.0 ! ! D98 D(23,15,16,4) -68.8993 -DE/DX = 0.0 ! ! D99 D(23,15,16,5) -93.6176 -DE/DX = 0.0 ! ! D100 D(23,15,16,10) -45.6844 -DE/DX = 0.0 ! ! D101 D(23,15,16,17) 179.0951 -DE/DX = 0.0 ! ! D102 D(23,15,16,20) 25.4448 -DE/DX = 0.0 ! ! D103 D(16,15,19,18) 0.5237 -DE/DX = 0.0 ! ! D104 D(23,15,19,18) -179.0157 -DE/DX = 0.0 ! ! D105 D(4,16,17,1) -0.0011 -DE/DX = 0.0 ! ! D106 D(4,16,17,2) 29.1402 -DE/DX = 0.0 ! ! D107 D(4,16,17,6) -25.5485 -DE/DX = 0.0 ! ! D108 D(4,16,17,13) -0.4774 -DE/DX = 0.0 ! ! D109 D(4,16,17,18) -106.7263 -DE/DX = 0.0 ! ! D110 D(4,16,17,21) 101.5493 -DE/DX = 0.0 ! ! D111 D(5,16,17,1) 25.5461 -DE/DX = 0.0 ! ! D112 D(5,16,17,2) 54.6874 -DE/DX = 0.0 ! ! D113 D(5,16,17,6) -0.0013 -DE/DX = 0.0 ! ! D114 D(5,16,17,13) 25.0698 -DE/DX = 0.0 ! ! D115 D(5,16,17,18) -81.1791 -DE/DX = 0.0 ! ! D116 D(5,16,17,21) 127.0965 -DE/DX = 0.0 ! ! D117 D(10,16,17,1) 0.474 -DE/DX = 0.0 ! ! D118 D(10,16,17,2) 29.6153 -DE/DX = 0.0 ! ! D119 D(10,16,17,6) -25.0734 -DE/DX = 0.0 ! ! D120 D(10,16,17,13) -0.0023 -DE/DX = 0.0 ! ! D121 D(10,16,17,18) -106.2512 -DE/DX = 0.0 ! ! D122 D(10,16,17,21) 102.0244 -DE/DX = 0.0 ! ! D123 D(15,16,17,1) 106.7267 -DE/DX = 0.0 ! ! D124 D(15,16,17,2) 135.8679 -DE/DX = 0.0 ! ! D125 D(15,16,17,6) 81.1792 -DE/DX = 0.0 ! ! D126 D(15,16,17,13) 106.2504 -DE/DX = 0.0 ! ! D127 D(15,16,17,18) 0.0014 -DE/DX = 0.0 ! ! D128 D(15,16,17,21) -151.7229 -DE/DX = 0.0 ! ! D129 D(20,16,17,1) -101.5391 -DE/DX = 0.0 ! ! D130 D(20,16,17,2) -72.3979 -DE/DX = 0.0 ! ! D131 D(20,16,17,6) -127.0866 -DE/DX = 0.0 ! ! D132 D(20,16,17,13) -102.0154 -DE/DX = 0.0 ! ! D133 D(20,16,17,18) 151.7356 -DE/DX = 0.0 ! ! D134 D(20,16,17,21) 0.0112 -DE/DX = 0.0 ! ! D135 D(5,16,20,3) -33.5469 -DE/DX = 0.0 ! ! D136 D(10,16,20,3) -51.2879 -DE/DX = 0.0 ! ! D137 D(15,16,20,3) -131.3289 -DE/DX = 0.0 ! ! D138 D(17,16,20,3) 80.3836 -DE/DX = 0.0 ! ! D139 D(1,17,18,19) -111.6891 -DE/DX = 0.0 ! ! D140 D(1,17,18,22) 68.8891 -DE/DX = 0.0 ! ! D141 D(2,17,18,19) -107.9578 -DE/DX = 0.0 ! ! D142 D(2,17,18,22) 72.6203 -DE/DX = 0.0 ! ! D143 D(6,17,18,19) -86.9678 -DE/DX = 0.0 ! ! D144 D(6,17,18,22) 93.6103 -DE/DX = 0.0 ! ! D145 D(13,17,18,19) -134.9023 -DE/DX = 0.0 ! ! D146 D(13,17,18,22) 45.6758 -DE/DX = 0.0 ! ! D147 D(16,17,18,19) 0.3205 -DE/DX = 0.0 ! ! D148 D(16,17,18,22) -179.1013 -DE/DX = 0.0 ! ! D149 D(21,17,18,19) 153.9626 -DE/DX = 0.0 ! ! D150 D(21,17,18,22) -25.4592 -DE/DX = 0.0 ! ! D151 D(17,18,19,15) -0.5228 -DE/DX = 0.0 ! ! 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00000298,0.00000613,-0.00001066,-0.00000264,-0.00000666,0.00000345,-0. 00000647,0.00000040,0.00000081,0.00000590,-0.00000072|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 15:47:21 2012.