Entering Link 1 = C:\G09W\l1.exe PID= 552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Endo\Endo_TS_HF_3_21G_opt_freq.chk --------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g --------------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=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; --------------------------------------- Endo TS HF 3-21G optimisation frequency --------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.4946 -0.54793 2.07184 C 1.41423 1.37068 3.18531 O 0.58813 0.21981 2.87051 O 1.15519 2.18423 4.10977 O 1.30257 -1.74369 1.73002 C 5.78116 0.99154 2.10888 C 5.70596 -0.4985 2.50581 H 5.43698 1.13796 1.10638 H 6.80708 1.28498 2.18825 H 5.90277 -1.11832 1.65611 H 6.40571 -0.74043 3.27827 C 4.48592 0.12464 4.34842 H 4.32587 -0.34816 5.29486 C 4.8305 1.48045 4.27945 H 5.06895 2.10476 5.11508 C 2.74492 0.25567 1.72865 H 2.94417 0.28964 0.67791 C 2.62328 1.50566 2.23749 H 2.42216 2.31282 1.56447 C 4.36701 -0.63493 3.11367 H 4.11041 -1.64374 3.36136 C 4.80061 1.87262 2.99741 H 5.06517 2.89946 2.85424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4314 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2584 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.5254 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4512 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.2584 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.5422 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.5438 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(6,22) 1.5897 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,20) 1.4768 calculate D2E/DX2 analytically ! ! R14 R(8,16) 2.9005 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.4006 calculate D2E/DX2 analytically ! ! R17 R(12,20) 1.4545 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,22) 1.341 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.3551 calculate D2E/DX2 analytically ! ! R22 R(16,20) 2.3114 calculate D2E/DX2 analytically ! ! R23 R(16,21) 2.8527 calculate D2E/DX2 analytically ! ! R24 R(16,22) 2.9069 calculate D2E/DX2 analytically ! ! R25 R(17,20) 2.9685 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R27 R(18,20) 2.8966 calculate D2E/DX2 analytically ! ! R28 R(18,22) 2.3351 calculate D2E/DX2 analytically ! ! R29 R(18,23) 2.8785 calculate D2E/DX2 analytically ! ! R30 R(19,22) 2.8114 calculate D2E/DX2 analytically ! ! R31 R(20,21) 1.07 calculate D2E/DX2 analytically ! ! R32 R(22,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 124.3724 calculate D2E/DX2 analytically ! ! A2 A(3,1,16) 111.2256 calculate D2E/DX2 analytically ! ! A3 A(5,1,16) 124.3718 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 123.7021 calculate D2E/DX2 analytically ! ! A5 A(3,2,18) 112.4801 calculate D2E/DX2 analytically ! ! A6 A(4,2,18) 123.7994 calculate D2E/DX2 analytically ! ! A7 A(1,3,2) 100.7134 calculate D2E/DX2 analytically ! ! A8 A(7,6,8) 110.9336 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 106.997 calculate D2E/DX2 analytically ! ! A10 A(7,6,22) 111.1719 calculate D2E/DX2 analytically ! ! A11 A(8,6,9) 109.9003 calculate D2E/DX2 analytically ! ! A12 A(8,6,22) 104.4428 calculate D2E/DX2 analytically ! ! A13 A(9,6,22) 113.4491 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 110.2404 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 111.8377 calculate D2E/DX2 analytically ! ! A16 A(6,7,20) 103.8372 calculate D2E/DX2 analytically ! ! A17 A(10,7,11) 108.7852 calculate D2E/DX2 analytically ! ! A18 A(10,7,20) 116.1116 calculate D2E/DX2 analytically ! ! A19 A(11,7,20) 105.9558 calculate D2E/DX2 analytically ! ! A20 A(6,8,16) 93.2058 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 120.5371 calculate D2E/DX2 analytically ! ! A22 A(13,12,20) 120.5233 calculate D2E/DX2 analytically ! ! A23 A(14,12,20) 118.9343 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 125.5328 calculate D2E/DX2 analytically ! ! A25 A(12,14,22) 108.9466 calculate D2E/DX2 analytically ! ! A26 A(15,14,22) 125.5178 calculate D2E/DX2 analytically ! ! A27 A(1,16,17) 112.9727 calculate D2E/DX2 analytically ! ! A28 A(1,16,18) 109.1412 calculate D2E/DX2 analytically ! ! A29 A(1,16,20) 103.7346 calculate D2E/DX2 analytically ! ! A30 A(1,16,21) 84.998 calculate D2E/DX2 analytically ! ! A31 A(1,16,22) 140.7582 calculate D2E/DX2 analytically ! ! A32 A(8,16,17) 66.8484 calculate D2E/DX2 analytically ! ! A33 A(8,16,18) 83.2974 calculate D2E/DX2 analytically ! ! A34 A(8,16,20) 66.0719 calculate D2E/DX2 analytically ! ! A35 A(8,16,21) 83.1689 calculate D2E/DX2 analytically ! ! A36 A(8,16,22) 42.9526 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 110.866 calculate D2E/DX2 analytically ! ! A38 A(17,16,21) 119.6061 calculate D2E/DX2 analytically ! ! A39 A(17,16,22) 106.2161 calculate D2E/DX2 analytically ! ! A40 A(18,16,21) 116.2471 calculate D2E/DX2 analytically ! ! A41 A(20,16,22) 57.0787 calculate D2E/DX2 analytically ! ! A42 A(21,16,22) 77.4119 calculate D2E/DX2 analytically ! ! A43 A(2,18,16) 102.7343 calculate D2E/DX2 analytically ! ! A44 A(2,18,19) 107.7725 calculate D2E/DX2 analytically ! ! A45 A(2,18,20) 102.7893 calculate D2E/DX2 analytically ! ! A46 A(2,18,22) 123.0072 calculate D2E/DX2 analytically ! ! A47 A(2,18,23) 125.1526 calculate D2E/DX2 analytically ! ! A48 A(16,18,19) 118.4594 calculate D2E/DX2 analytically ! ! A49 A(16,18,23) 116.8057 calculate D2E/DX2 analytically ! ! A50 A(19,18,20) 149.414 calculate D2E/DX2 analytically ! ! A51 A(19,18,23) 85.9256 calculate D2E/DX2 analytically ! ! A52 A(20,18,22) 57.0701 calculate D2E/DX2 analytically ! ! A53 A(20,18,23) 77.4284 calculate D2E/DX2 analytically ! ! A54 A(7,20,12) 103.1238 calculate D2E/DX2 analytically ! ! A55 A(7,20,16) 110.7344 calculate D2E/DX2 analytically ! ! A56 A(7,20,17) 93.9025 calculate D2E/DX2 analytically ! ! A57 A(7,20,18) 110.6724 calculate D2E/DX2 analytically ! ! A58 A(7,20,21) 113.5673 calculate D2E/DX2 analytically ! ! A59 A(12,20,16) 111.3966 calculate D2E/DX2 analytically ! ! A60 A(12,20,17) 124.9648 calculate D2E/DX2 analytically ! ! A61 A(12,20,18) 85.4159 calculate D2E/DX2 analytically ! ! A62 A(12,20,21) 108.3871 calculate D2E/DX2 analytically ! ! A63 A(17,20,18) 39.9239 calculate D2E/DX2 analytically ! ! A64 A(17,20,21) 111.6319 calculate D2E/DX2 analytically ! ! A65 A(18,20,21) 128.4906 calculate D2E/DX2 analytically ! ! A66 A(6,22,14) 111.0085 calculate D2E/DX2 analytically ! ! A67 A(6,22,16) 83.3361 calculate D2E/DX2 analytically ! ! A68 A(6,22,18) 107.8266 calculate D2E/DX2 analytically ! ! A69 A(6,22,19) 108.888 calculate D2E/DX2 analytically ! ! A70 A(6,22,23) 107.7332 calculate D2E/DX2 analytically ! ! A71 A(14,22,16) 105.686 calculate D2E/DX2 analytically ! ! A72 A(14,22,18) 106.6153 calculate D2E/DX2 analytically ! ! A73 A(14,22,19) 123.4987 calculate D2E/DX2 analytically ! ! A74 A(14,22,23) 113.7694 calculate D2E/DX2 analytically ! ! A75 A(16,22,19) 42.8084 calculate D2E/DX2 analytically ! ! A76 A(16,22,23) 130.5608 calculate D2E/DX2 analytically ! ! A77 A(19,22,23) 89.4679 calculate D2E/DX2 analytically ! ! A78 L(1,16,8,17,-1) 179.821 calculate D2E/DX2 analytically ! ! A79 L(1,16,8,17,-2) 195.4814 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) 168.3897 calculate D2E/DX2 analytically ! ! D2 D(16,1,3,2) -9.6821 calculate D2E/DX2 analytically ! ! D3 D(3,1,16,17) -126.2519 calculate D2E/DX2 analytically ! ! D4 D(3,1,16,18) -2.4281 calculate D2E/DX2 analytically ! ! D5 D(3,1,16,20) 104.7651 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,21) 113.6462 calculate D2E/DX2 analytically ! ! D7 D(3,1,16,22) 50.5818 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,17) 55.6763 calculate D2E/DX2 analytically ! ! D9 D(5,1,16,18) 179.5001 calculate D2E/DX2 analytically ! ! D10 D(5,1,16,20) -73.3067 calculate D2E/DX2 analytically ! ! D11 D(5,1,16,21) -64.4256 calculate D2E/DX2 analytically ! ! D12 D(5,1,16,22) -127.49 calculate D2E/DX2 analytically ! ! D13 D(4,2,3,1) -163.5158 calculate D2E/DX2 analytically ! ! D14 D(18,2,3,1) 17.9909 calculate D2E/DX2 analytically ! ! D15 D(3,2,18,16) -20.1378 calculate D2E/DX2 analytically ! ! D16 D(3,2,18,19) 105.6988 calculate D2E/DX2 analytically ! ! D17 D(3,2,18,20) -73.0697 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,22) -131.9202 calculate D2E/DX2 analytically ! ! D19 D(3,2,18,23) -156.5737 calculate D2E/DX2 analytically ! ! D20 D(4,2,18,16) 161.3707 calculate D2E/DX2 analytically ! ! D21 D(4,2,18,19) -72.7928 calculate D2E/DX2 analytically ! ! D22 D(4,2,18,20) 108.4388 calculate D2E/DX2 analytically ! ! D23 D(4,2,18,22) 49.5882 calculate D2E/DX2 analytically ! ! D24 D(4,2,18,23) 24.9347 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,10) 33.6855 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,11) 154.8508 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,20) -91.3393 calculate D2E/DX2 analytically ! ! D28 D(9,6,7,10) -86.1833 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,11) 34.982 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,20) 148.7919 calculate D2E/DX2 analytically ! ! D31 D(22,6,7,10) 149.4407 calculate D2E/DX2 analytically ! ! D32 D(22,6,7,11) -89.3939 calculate D2E/DX2 analytically ! ! D33 D(22,6,7,20) 24.416 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,16) 63.6479 calculate D2E/DX2 analytically ! ! D35 D(9,6,8,16) -178.2312 calculate D2E/DX2 analytically ! ! D36 D(22,6,8,16) -56.2088 calculate D2E/DX2 analytically ! ! D37 D(7,6,22,14) 41.0541 calculate D2E/DX2 analytically ! ! D38 D(7,6,22,16) -63.2293 calculate D2E/DX2 analytically ! ! D39 D(7,6,22,18) -75.3852 calculate D2E/DX2 analytically ! ! D40 D(7,6,22,19) -98.0814 calculate D2E/DX2 analytically ! ! D41 D(7,6,22,23) 166.2309 calculate D2E/DX2 analytically ! ! D42 D(8,6,22,14) 160.7505 calculate D2E/DX2 analytically ! ! D43 D(8,6,22,16) 56.4671 calculate D2E/DX2 analytically ! ! D44 D(8,6,22,18) 44.3112 calculate D2E/DX2 analytically ! ! D45 D(8,6,22,19) 21.615 calculate D2E/DX2 analytically ! ! D46 D(8,6,22,23) -74.0727 calculate D2E/DX2 analytically ! ! D47 D(9,6,22,14) -79.5897 calculate D2E/DX2 analytically ! ! D48 D(9,6,22,16) 176.1269 calculate D2E/DX2 analytically ! ! D49 D(9,6,22,18) 163.9709 calculate D2E/DX2 analytically ! ! D50 D(9,6,22,19) 141.2748 calculate D2E/DX2 analytically ! ! D51 D(9,6,22,23) 45.5871 calculate D2E/DX2 analytically ! ! D52 D(6,7,20,12) -68.6647 calculate D2E/DX2 analytically ! ! D53 D(6,7,20,16) 50.5974 calculate D2E/DX2 analytically ! ! D54 D(6,7,20,17) 58.6155 calculate D2E/DX2 analytically ! ! D55 D(6,7,20,18) 21.35 calculate D2E/DX2 analytically ! ! D56 D(6,7,20,21) 174.2659 calculate D2E/DX2 analytically ! ! D57 D(10,7,20,12) 170.1688 calculate D2E/DX2 analytically ! ! D58 D(10,7,20,16) -70.5691 calculate D2E/DX2 analytically ! ! D59 D(10,7,20,17) -62.551 calculate D2E/DX2 analytically ! ! D60 D(10,7,20,18) -99.8165 calculate D2E/DX2 analytically ! ! D61 D(10,7,20,21) 53.0994 calculate D2E/DX2 analytically ! ! D62 D(11,7,20,12) 49.2962 calculate D2E/DX2 analytically ! ! D63 D(11,7,20,16) 168.5584 calculate D2E/DX2 analytically ! ! D64 D(11,7,20,17) 176.5765 calculate D2E/DX2 analytically ! ! D65 D(11,7,20,18) 139.3109 calculate D2E/DX2 analytically ! ! D66 D(11,7,20,21) -67.7731 calculate D2E/DX2 analytically ! ! D67 D(6,8,16,17) -164.9351 calculate D2E/DX2 analytically ! ! D68 D(6,8,16,18) 78.942 calculate D2E/DX2 analytically ! ! D69 D(6,8,16,20) -26.4371 calculate D2E/DX2 analytically ! ! D70 D(6,8,16,21) -38.6097 calculate D2E/DX2 analytically ! ! D71 D(6,8,16,22) 40.2358 calculate D2E/DX2 analytically ! ! D72 D(13,12,14,15) 7.498 calculate D2E/DX2 analytically ! ! D73 D(13,12,14,22) -171.9143 calculate D2E/DX2 analytically ! ! D74 D(20,12,14,15) -171.6697 calculate D2E/DX2 analytically ! ! D75 D(20,12,14,22) 8.918 calculate D2E/DX2 analytically ! ! D76 D(13,12,20,7) -120.4535 calculate D2E/DX2 analytically ! ! D77 D(13,12,20,16) 120.7439 calculate D2E/DX2 analytically ! ! D78 D(13,12,20,17) 135.1688 calculate D2E/DX2 analytically ! ! D79 D(13,12,20,18) 129.367 calculate D2E/DX2 analytically ! ! D80 D(13,12,20,21) 0.2192 calculate D2E/DX2 analytically ! ! D81 D(14,12,20,7) 58.7142 calculate D2E/DX2 analytically ! ! D82 D(14,12,20,16) -60.0884 calculate D2E/DX2 analytically ! ! D83 D(14,12,20,17) -45.6635 calculate D2E/DX2 analytically ! ! D84 D(14,12,20,18) -51.4653 calculate D2E/DX2 analytically ! ! D85 D(14,12,20,21) 179.387 calculate D2E/DX2 analytically ! ! D86 D(12,14,22,6) -57.5602 calculate D2E/DX2 analytically ! ! D87 D(12,14,22,16) 31.221 calculate D2E/DX2 analytically ! ! D88 D(12,14,22,18) 59.6221 calculate D2E/DX2 analytically ! ! D89 D(12,14,22,19) 74.5081 calculate D2E/DX2 analytically ! ! D90 D(12,14,22,23) -179.2722 calculate D2E/DX2 analytically ! ! D91 D(15,14,22,6) 123.0274 calculate D2E/DX2 analytically ! ! D92 D(15,14,22,16) -148.1914 calculate D2E/DX2 analytically ! ! D93 D(15,14,22,18) -119.7903 calculate D2E/DX2 analytically ! ! D94 D(15,14,22,19) -104.9043 calculate D2E/DX2 analytically ! ! D95 D(15,14,22,23) 1.3154 calculate D2E/DX2 analytically ! ! D96 D(1,16,18,2) 12.6077 calculate D2E/DX2 analytically ! ! D97 D(1,16,18,19) -105.9762 calculate D2E/DX2 analytically ! ! D98 D(1,16,18,23) 153.4604 calculate D2E/DX2 analytically ! ! D99 D(8,16,18,2) -160.2663 calculate D2E/DX2 analytically ! ! D100 D(8,16,18,19) 81.1498 calculate D2E/DX2 analytically ! ! D101 D(8,16,18,23) -19.4136 calculate D2E/DX2 analytically ! ! D102 D(17,16,18,2) 137.6676 calculate D2E/DX2 analytically ! ! D103 D(17,16,18,19) 19.0837 calculate D2E/DX2 analytically ! ! D104 D(17,16,18,23) -81.4797 calculate D2E/DX2 analytically ! ! D105 D(21,16,18,2) -81.3052 calculate D2E/DX2 analytically ! ! D106 D(21,16,18,19) 160.1109 calculate D2E/DX2 analytically ! ! D107 D(21,16,18,23) 59.5475 calculate D2E/DX2 analytically ! ! D108 D(1,16,20,7) 151.7633 calculate D2E/DX2 analytically ! ! D109 D(1,16,20,12) -94.0897 calculate D2E/DX2 analytically ! ! D110 D(8,16,20,7) -17.7129 calculate D2E/DX2 analytically ! ! D111 D(8,16,20,12) 96.4341 calculate D2E/DX2 analytically ! ! D112 D(22,16,20,7) -65.9057 calculate D2E/DX2 analytically ! ! D113 D(22,16,20,12) 48.2414 calculate D2E/DX2 analytically ! ! D114 D(1,16,22,6) 133.088 calculate D2E/DX2 analytically ! ! D115 D(1,16,22,14) 23.0832 calculate D2E/DX2 analytically ! ! D116 D(1,16,22,19) -99.6295 calculate D2E/DX2 analytically ! ! D117 D(1,16,22,23) -119.2353 calculate D2E/DX2 analytically ! ! D118 D(8,16,22,6) -25.9144 calculate D2E/DX2 analytically ! ! D119 D(8,16,22,14) -135.9191 calculate D2E/DX2 analytically ! ! D120 D(8,16,22,19) 101.3681 calculate D2E/DX2 analytically ! ! D121 D(8,16,22,23) 81.7623 calculate D2E/DX2 analytically ! ! D122 D(17,16,22,6) -49.9479 calculate D2E/DX2 analytically ! ! D123 D(17,16,22,14) -159.9526 calculate D2E/DX2 analytically ! ! D124 D(17,16,22,19) 77.3346 calculate D2E/DX2 analytically ! ! D125 D(17,16,22,23) 57.7288 calculate D2E/DX2 analytically ! ! D126 D(20,16,22,6) 63.304 calculate D2E/DX2 analytically ! ! D127 D(20,16,22,14) -46.7007 calculate D2E/DX2 analytically ! ! D128 D(20,16,22,19) -169.4135 calculate D2E/DX2 analytically ! ! D129 D(20,16,22,23) 170.9807 calculate D2E/DX2 analytically ! ! D130 D(21,16,22,6) 67.5832 calculate D2E/DX2 analytically ! ! D131 D(21,16,22,14) -42.4215 calculate D2E/DX2 analytically ! ! D132 D(21,16,22,19) -165.1342 calculate D2E/DX2 analytically ! ! D133 D(21,16,22,23) 175.26 calculate D2E/DX2 analytically ! ! D134 D(2,18,20,7) -168.3838 calculate D2E/DX2 analytically ! ! D135 D(2,18,20,12) -66.0735 calculate D2E/DX2 analytically ! ! D136 D(2,18,20,17) 121.3431 calculate D2E/DX2 analytically ! ! D137 D(2,18,20,21) 43.8363 calculate D2E/DX2 analytically ! ! D138 D(19,18,20,7) 13.9214 calculate D2E/DX2 analytically ! ! D139 D(19,18,20,12) 116.2318 calculate D2E/DX2 analytically ! ! D140 D(19,18,20,17) -56.3516 calculate D2E/DX2 analytically ! ! D141 D(19,18,20,21) -133.8584 calculate D2E/DX2 analytically ! ! D142 D(22,18,20,7) -47.1515 calculate D2E/DX2 analytically ! ! D143 D(22,18,20,12) 55.1588 calculate D2E/DX2 analytically ! ! D144 D(22,18,20,17) -117.4246 calculate D2E/DX2 analytically ! ! D145 D(22,18,20,21) 165.0687 calculate D2E/DX2 analytically ! ! D146 D(23,18,20,7) -44.7224 calculate D2E/DX2 analytically ! ! D147 D(23,18,20,12) 57.588 calculate D2E/DX2 analytically ! ! D148 D(23,18,20,17) -114.9954 calculate D2E/DX2 analytically ! ! D149 D(23,18,20,21) 167.4978 calculate D2E/DX2 analytically ! ! D150 D(2,18,22,6) 140.0253 calculate D2E/DX2 analytically ! ! D151 D(2,18,22,14) 20.7533 calculate D2E/DX2 analytically ! ! D152 D(20,18,22,6) 56.1225 calculate D2E/DX2 analytically ! ! D153 D(20,18,22,14) -63.1495 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 1.494600 -0.547929 2.071839 2 6 0 1.414226 1.370684 3.185312 3 8 0 0.588134 0.219807 2.870513 4 8 0 1.155195 2.184229 4.109767 5 8 0 1.302566 -1.743693 1.730017 6 6 0 5.781165 0.991538 2.108879 7 6 0 5.705955 -0.498497 2.505805 8 1 0 5.436984 1.137956 1.106382 9 1 0 6.807076 1.284976 2.188252 10 1 0 5.902773 -1.118321 1.656111 11 1 0 6.405715 -0.740428 3.278273 12 6 0 4.485917 0.124641 4.348421 13 1 0 4.325870 -0.348162 5.294858 14 6 0 4.830502 1.480447 4.279445 15 1 0 5.068948 2.104756 5.115077 16 6 0 2.744920 0.255673 1.728648 17 1 0 2.944169 0.289644 0.677912 18 6 0 2.623276 1.505660 2.237492 19 1 0 2.422164 2.312816 1.564474 20 6 0 4.367015 -0.634930 3.113666 21 1 0 4.110406 -1.643741 3.361361 22 6 0 4.800609 1.872616 2.997411 23 1 0 5.065166 2.899462 2.854241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219765 0.000000 3 O 1.431426 1.451222 0.000000 4 O 3.425352 1.258400 2.390871 0.000000 5 O 1.258400 3.439432 2.380436 4.594943 0.000000 6 C 4.554774 4.513603 5.305019 5.179349 5.261452 7 C 4.233944 4.730170 5.180837 5.520791 4.641358 8 H 4.395078 4.534169 5.240850 5.333735 5.078015 9 H 5.620987 5.484916 6.346283 6.036939 6.299401 10 H 4.464322 5.355432 5.613444 6.282258 4.643109 11 H 5.060789 5.420369 5.910378 6.067369 5.426395 12 C 3.818790 3.512938 4.169651 3.923337 4.525532 13 H 4.294631 3.985259 4.491182 4.227366 4.878111 14 C 4.485095 3.588888 4.644566 3.745929 5.416733 15 H 5.392032 4.197600 5.354325 4.041587 6.360411 16 C 1.525404 2.266244 2.440670 3.451997 2.465331 17 H 2.178489 3.129924 3.219205 4.309004 2.817135 18 C 2.349166 1.542200 2.489164 2.474092 3.544023 19 H 3.049861 2.128536 3.074100 2.846096 4.211433 20 C 3.056753 3.570236 3.881964 4.388128 3.540436 21 H 3.115463 4.048103 4.014990 4.893540 3.248883 22 C 4.200645 3.428532 4.526900 3.824066 5.188476 23 H 5.024500 3.971918 5.217723 4.168426 6.081112 6 7 8 9 10 6 C 0.000000 7 C 1.543830 0.000000 8 H 1.070000 2.169956 0.000000 9 H 1.070000 2.119925 1.751916 0.000000 10 H 2.161317 1.070000 2.368533 2.622360 0.000000 11 H 2.181113 1.070000 3.030492 2.334845 1.739874 12 C 2.728502 2.296089 3.527344 3.376461 3.286483 13 H 3.750085 3.115453 4.581098 4.298200 4.039833 14 C 2.419534 2.797934 3.248608 2.884119 3.845158 15 H 3.283860 3.740455 4.140023 3.501347 4.800827 16 C 3.147198 3.152852 2.900491 4.215663 3.444584 17 H 3.254054 3.404383 2.667835 4.265426 3.419441 18 C 3.202050 3.686671 3.054761 4.189905 4.240092 19 H 3.650347 4.424123 3.267917 4.546758 4.888326 20 C 2.377986 1.476777 2.883947 3.239804 2.171794 21 H 3.362268 2.142274 3.818715 4.150374 2.529136 22 C 1.589741 2.585248 2.126192 2.241867 3.458259 23 H 2.169883 3.475362 2.509216 2.466648 4.275474 11 12 13 14 15 11 H 0.000000 12 C 2.362030 0.000000 13 H 2.923396 1.070000 0.000000 14 C 2.901022 1.400609 2.151633 0.000000 15 H 3.640861 2.201941 2.569298 1.070000 0.000000 16 C 4.098167 3.148246 3.947389 3.515152 4.504233 17 H 4.450306 3.984577 4.861284 4.236426 5.243830 18 C 4.520506 3.135708 3.960172 3.007001 3.823705 19 H 5.303591 4.098481 4.961921 3.723439 4.433456 20 C 2.048053 1.454546 2.200347 2.459407 3.464713 21 H 2.468060 2.059725 2.337383 3.334961 4.248006 22 C 3.079489 2.231519 3.230402 1.341008 2.147186 23 H 3.902009 3.204331 4.129192 2.024816 2.396446 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 C 1.355059 2.003487 0.000000 19 H 2.088769 2.269737 1.070000 0.000000 20 C 2.311416 2.968540 2.896624 3.856378 0.000000 21 H 2.852732 3.506991 3.659694 4.661899 1.070000 22 C 2.906909 3.366340 2.335147 2.811420 2.547412 23 H 3.693253 4.005769 2.878522 2.998852 3.612014 21 22 23 21 H 0.000000 22 C 3.601890 0.000000 23 H 4.670057 1.070000 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 -1.878926 -1.066190 -0.080871 2 6 0 -1.672540 1.143847 -0.103251 3 8 0 -2.629946 0.109064 0.241198 4 8 0 -1.765806 2.337919 0.282837 5 8 0 -2.214697 -2.234873 0.243180 6 6 0 2.519178 -0.286703 -0.972522 7 6 0 2.340118 -1.349625 0.132712 8 1 0 2.098502 -0.622239 -1.897372 9 1 0 3.571234 -0.128685 -1.087016 10 1 0 2.397094 -2.332536 -0.286263 11 1 0 3.082691 -1.257515 0.897566 12 6 0 1.361910 0.268610 1.435191 13 1 0 1.246617 0.362310 2.494827 14 6 0 1.825776 1.347300 0.671672 15 1 0 2.199306 2.270702 1.062446 16 6 0 -0.595398 -0.714344 -0.826268 17 1 0 -0.492657 -1.240459 -1.752307 18 6 0 -0.549793 0.625339 -1.024647 19 1 0 -0.735197 1.001637 -2.008987 20 6 0 1.056802 -0.986851 0.767036 21 1 0 0.729750 -1.690506 1.503790 22 6 0 1.713872 1.040203 -0.628893 23 1 0 2.060260 1.810895 -1.285360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597308 0.7012264 0.5504098 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 785.0594386094 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.432073047 A.U. after 17 cycles Convg = 0.4843D-08 -V/T = 2.0030 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.17D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 2.94D-02 5.85D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 9.01D-04 6.15D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 1.15D-05 4.97D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 9.76D-08 3.59D-05. 28 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 7.50D-10 3.36D-06. 3 vectors produced by pass 6 Test12= 5.87D-11 1.39D-07 XBig12= 5.16D-12 2.90D-07. Inverted reduced A of dimension 361 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54897 -20.47725 -20.47039 -11.36113 -11.35940 Alpha occ. eigenvalues -- -11.23180 -11.23155 -11.22721 -11.22543 -11.20884 Alpha occ. eigenvalues -- -11.20347 -11.20252 -11.19051 -1.47345 -1.38913 Alpha occ. eigenvalues -- -1.35373 -1.19497 -1.13605 -1.06442 -1.02539 Alpha occ. eigenvalues -- -0.91365 -0.86143 -0.84952 -0.80418 -0.79930 Alpha occ. eigenvalues -- -0.73644 -0.70625 -0.68989 -0.67025 -0.65380 Alpha occ. eigenvalues -- -0.63733 -0.62819 -0.60829 -0.59547 -0.58128 Alpha occ. eigenvalues -- -0.57168 -0.56556 -0.54501 -0.52104 -0.50584 Alpha occ. eigenvalues -- -0.49596 -0.47091 -0.45470 -0.44626 -0.43252 Alpha occ. eigenvalues -- -0.36130 -0.32057 Alpha virt. eigenvalues -- 0.05034 0.06708 0.16731 0.17478 0.23071 Alpha virt. eigenvalues -- 0.24560 0.26318 0.28092 0.29954 0.31372 Alpha virt. eigenvalues -- 0.32112 0.33062 0.33906 0.36533 0.37125 Alpha virt. eigenvalues -- 0.37376 0.38618 0.40119 0.40881 0.43356 Alpha virt. eigenvalues -- 0.44442 0.47335 0.51491 0.55489 0.56327 Alpha virt. eigenvalues -- 0.59616 0.63588 0.66627 0.82687 0.86813 Alpha virt. eigenvalues -- 0.88628 0.90213 0.94549 0.96286 0.98633 Alpha virt. eigenvalues -- 0.99066 1.00822 1.00929 1.02265 1.03143 Alpha virt. eigenvalues -- 1.03757 1.05588 1.06425 1.07222 1.09114 Alpha virt. eigenvalues -- 1.10766 1.13094 1.13986 1.15763 1.21667 Alpha virt. eigenvalues -- 1.24679 1.26138 1.27722 1.28832 1.30955 Alpha virt. eigenvalues -- 1.32812 1.32887 1.34656 1.35662 1.36730 Alpha virt. eigenvalues -- 1.39137 1.39939 1.42328 1.47031 1.48379 Alpha virt. eigenvalues -- 1.52430 1.55386 1.57867 1.68293 1.74911 Alpha virt. eigenvalues -- 1.79792 1.85337 1.91539 1.92444 1.93683 Alpha virt. eigenvalues -- 1.95052 1.98275 2.00149 2.01472 2.08534 Alpha virt. eigenvalues -- 2.12437 2.14753 2.24917 2.34503 2.45197 Alpha virt. eigenvalues -- 2.67614 2.98060 3.43768 3.52996 3.79406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.550725 -0.127514 0.193402 -0.001078 0.512428 -0.000064 2 C -0.127514 4.639132 0.196052 0.503063 -0.001228 0.000041 3 O 0.193402 0.196052 8.446044 -0.030721 -0.031759 -0.000001 4 O -0.001078 0.503063 -0.030721 8.147381 -0.000001 0.000001 5 O 0.512428 -0.001228 -0.031759 -0.000001 8.158475 0.000000 6 C -0.000064 0.000041 -0.000001 0.000001 0.000000 5.521701 7 C -0.000189 0.000007 0.000000 0.000000 0.000005 0.211654 8 H -0.000019 0.000022 0.000000 0.000000 0.000000 0.372875 9 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.387650 10 H 0.000021 0.000000 0.000000 0.000000 0.000001 -0.033282 11 H -0.000005 0.000001 0.000000 0.000000 0.000000 -0.043339 12 C -0.000140 -0.000208 -0.000031 0.000259 0.000016 -0.008078 13 H -0.000009 -0.000025 0.000000 -0.000001 -0.000001 0.000193 14 C 0.000023 -0.000215 -0.000007 0.000158 0.000000 -0.124000 15 H 0.000001 -0.000002 0.000000 -0.000012 0.000000 0.003319 16 C 0.185269 -0.110539 -0.077255 0.003635 -0.070742 -0.013078 17 H -0.034108 0.007314 0.001057 -0.000037 -0.000348 -0.000352 18 C -0.088130 0.179087 -0.072917 -0.069149 0.003682 -0.008510 19 H 0.005327 -0.045991 0.001203 -0.000095 -0.000017 -0.000203 20 C -0.012333 0.002358 0.000102 0.000018 -0.000987 -0.105152 21 H 0.000852 -0.000036 -0.000007 0.000000 0.000714 0.004835 22 C 0.001183 -0.002088 0.000038 -0.000444 -0.000002 0.300909 23 H -0.000005 -0.000010 0.000000 0.000012 0.000000 -0.041944 7 8 9 10 11 12 1 C -0.000189 -0.000019 0.000000 0.000021 -0.000005 -0.000140 2 C 0.000007 0.000022 -0.000001 0.000000 0.000001 -0.000208 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000031 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000259 5 O 0.000005 0.000000 0.000000 0.000001 0.000000 0.000016 6 C 0.211654 0.372875 0.387650 -0.033282 -0.043339 -0.008078 7 C 5.587412 -0.038115 -0.048517 0.387793 0.406616 -0.180146 8 H -0.038115 0.494457 -0.021756 -0.002344 0.002707 0.000583 9 H -0.048517 -0.021756 0.463378 0.000769 -0.003886 0.000160 10 H 0.387793 -0.002344 0.000769 0.458303 -0.025365 0.006693 11 H 0.406616 0.002707 -0.003886 -0.025365 0.495546 -0.017511 12 C -0.180146 0.000583 0.000160 0.006693 -0.017511 5.470436 13 H 0.002975 0.000001 -0.000001 -0.000042 0.000251 0.400390 14 C -0.003971 0.006234 -0.001305 0.000053 0.001339 0.426979 15 H -0.000230 -0.000062 -0.000056 0.000003 -0.000120 -0.025718 16 C -0.006396 0.004037 0.000136 -0.000220 0.001008 -0.008964 17 H -0.000225 0.000550 0.000004 0.000080 0.000010 -0.000035 18 C -0.001348 -0.000907 0.000372 0.000107 -0.000085 -0.028320 19 H -0.000010 0.000398 0.000001 -0.000002 0.000002 0.000090 20 C 0.234006 0.001291 0.005340 -0.032930 -0.068254 0.383378 21 H -0.045515 -0.000132 -0.000071 -0.002183 -0.000274 -0.054798 22 C -0.059304 -0.054295 -0.028262 0.002677 0.002270 -0.157659 23 H 0.002924 -0.000486 -0.000934 -0.000034 -0.000008 0.006807 13 14 15 16 17 18 1 C -0.000009 0.000023 0.000001 0.185269 -0.034108 -0.088130 2 C -0.000025 -0.000215 -0.000002 -0.110539 0.007314 0.179087 3 O 0.000000 -0.000007 0.000000 -0.077255 0.001057 -0.072917 4 O -0.000001 0.000158 -0.000012 0.003635 -0.000037 -0.069149 5 O -0.000001 0.000000 0.000000 -0.070742 -0.000348 0.003682 6 C 0.000193 -0.124000 0.003319 -0.013078 -0.000352 -0.008510 7 C 0.002975 -0.003971 -0.000230 -0.006396 -0.000225 -0.001348 8 H 0.000001 0.006234 -0.000062 0.004037 0.000550 -0.000907 9 H -0.000001 -0.001305 -0.000056 0.000136 0.000004 0.000372 10 H -0.000042 0.000053 0.000003 -0.000220 0.000080 0.000107 11 H 0.000251 0.001339 -0.000120 0.001008 0.000010 -0.000085 12 C 0.400390 0.426979 -0.025718 -0.008964 -0.000035 -0.028320 13 H 0.404701 -0.035789 -0.000882 0.000475 0.000000 -0.000102 14 C -0.035789 5.379443 0.397907 -0.004162 -0.000015 -0.012017 15 H -0.000882 0.397907 0.391057 -0.000066 0.000000 0.000720 16 C 0.000475 -0.004162 -0.000066 5.890919 0.387032 0.091738 17 H 0.000000 -0.000015 0.000000 0.387032 0.430929 -0.057568 18 C -0.000102 -0.012017 0.000720 0.091738 -0.057568 5.828030 19 H 0.000002 -0.000441 -0.000008 -0.051789 -0.003023 0.391387 20 C -0.028786 -0.104050 0.001346 0.160940 0.000045 -0.034089 21 H -0.004057 0.004789 -0.000010 -0.008059 -0.000032 0.000477 22 C 0.003361 0.332394 -0.030199 -0.022667 0.000948 0.166393 23 H -0.000066 -0.056535 -0.004242 0.000240 -0.000017 -0.006252 19 20 21 22 23 1 C 0.005327 -0.012333 0.000852 0.001183 -0.000005 2 C -0.045991 0.002358 -0.000036 -0.002088 -0.000010 3 O 0.001203 0.000102 -0.000007 0.000038 0.000000 4 O -0.000095 0.000018 0.000000 -0.000444 0.000012 5 O -0.000017 -0.000987 0.000714 -0.000002 0.000000 6 C -0.000203 -0.105152 0.004835 0.300909 -0.041944 7 C -0.000010 0.234006 -0.045515 -0.059304 0.002924 8 H 0.000398 0.001291 -0.000132 -0.054295 -0.000486 9 H 0.000001 0.005340 -0.000071 -0.028262 -0.000934 10 H -0.000002 -0.032930 -0.002183 0.002677 -0.000034 11 H 0.000002 -0.068254 -0.000274 0.002270 -0.000008 12 C 0.000090 0.383378 -0.054798 -0.157659 0.006807 13 H 0.000002 -0.028786 -0.004057 0.003361 -0.000066 14 C -0.000441 -0.104050 0.004789 0.332394 -0.056535 15 H -0.000008 0.001346 -0.000010 -0.030199 -0.004242 16 C -0.051789 0.160940 -0.008059 -0.022667 0.000240 17 H -0.003023 0.000045 -0.000032 0.000948 -0.000017 18 C 0.391387 -0.034089 0.000477 0.166393 -0.006252 19 H 0.433486 0.001308 -0.000007 -0.006586 0.000399 20 C 0.001308 5.471299 0.397993 -0.054284 0.000279 21 H -0.000007 0.397993 0.456611 0.000015 0.000002 22 C -0.006586 -0.054284 0.000015 5.410386 0.396740 23 H 0.000399 0.000279 0.000002 0.396740 0.466659 Mulliken atomic charges: 1 1 C 0.814362 2 C 0.760779 3 O -0.625199 4 O -0.552989 5 O -0.570236 6 C -0.425174 7 C -0.449426 8 H 0.234962 9 H 0.246979 10 H 0.239903 11 H 0.249099 12 C -0.214185 13 H 0.257412 14 C -0.206811 15 H 0.267254 16 C -0.351492 17 H 0.267792 18 C -0.282601 19 H 0.274573 20 C -0.218839 21 H 0.248892 22 C -0.201524 23 H 0.236469 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.814362 2 C 0.760779 3 O -0.625199 4 O -0.552989 5 O -0.570236 6 C 0.056767 7 C 0.039576 12 C 0.043227 14 C 0.060443 16 C -0.083700 18 C -0.008028 20 C 0.030053 22 C 0.034945 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.081310 2 C 0.024325 3 O -0.450312 4 O 0.046742 5 O 0.134591 6 C -1.124807 7 C -1.302370 8 H 0.317866 9 H 0.723234 10 H 0.560199 11 H 0.527517 12 C -0.476664 13 H 0.637058 14 C -0.515439 15 H 0.791700 16 C -0.548214 17 H 0.567219 18 C -0.564919 19 H 0.601642 20 C -0.298001 21 H 0.531371 22 C -0.747311 23 H 0.645883 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.081310 2 C 0.024325 3 O -0.450312 4 O 0.046742 5 O 0.134591 6 C -0.083708 7 C -0.214654 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.160394 13 H 0.000000 14 C 0.276261 15 H 0.000000 16 C 0.019005 17 H 0.000000 18 C 0.036723 19 H 0.000000 20 C 0.233370 21 H 0.000000 22 C -0.101428 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2162.4284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.9397 Y= 0.0401 Z= -2.1582 Tot= 7.2677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8446 YY= -89.1666 ZZ= -68.9646 XY= -0.1254 XZ= 6.4017 YZ= -0.3171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5193 YY= -8.8413 ZZ= 11.3607 XY= -0.1254 XZ= 6.4017 YZ= -0.3171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.8319 YYY= 1.9446 ZZZ= 3.4482 XYY= 36.2001 XXY= 9.7314 XXZ= -12.5147 XZZ= -5.6653 YZZ= 0.0362 YYZ= -5.5256 XYZ= 1.5243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1685.7924 YYYY= -880.0797 ZZZZ= -331.1892 XXXY= -12.6204 XXXZ= 12.2211 YYYX= 5.9270 YYYZ= 1.6273 ZZZX= 6.6031 ZZZY= 1.5593 XXYY= -448.4748 XXZZ= -323.3096 YYZZ= -180.2532 XXYZ= 2.2242 YYXZ= 18.9530 ZZXY= 4.2059 N-N= 7.850594386094D+02 E-N=-2.986580724976D+03 KE= 6.036020702249D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.116 13.624 116.020 9.286 -3.128 90.761 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 -0.001350682 -0.112083897 -0.025808983 2 6 -0.016254807 0.093722189 0.097758498 3 8 0.071609418 0.016280298 -0.012266974 4 8 0.005776182 -0.077828915 -0.077962863 5 8 0.001103885 0.103162711 0.031327384 6 6 -0.032234781 -0.004991910 -0.010301708 7 6 0.002029996 0.020295738 -0.038184722 8 1 0.004793667 -0.005328617 -0.013226557 9 1 0.002329564 0.019771726 0.005173818 10 1 -0.002231122 -0.005882452 -0.007353827 11 1 0.011732652 -0.000834520 -0.001238643 12 6 -0.011313066 0.028998077 0.009793630 13 1 -0.008616010 -0.002083254 0.000270808 14 6 -0.025162468 -0.079557993 0.051251595 15 1 -0.012645405 0.000192513 0.002451124 16 6 0.008111971 -0.047541222 -0.004915611 17 1 0.017519910 -0.027716401 -0.002244376 18 6 -0.010481737 0.033967741 0.034651951 19 1 0.016382736 0.011665637 0.000360087 20 6 -0.026824334 -0.018428065 0.045638953 21 1 -0.013665591 -0.007466694 -0.012114796 22 6 0.033625800 0.051097915 -0.062531156 23 1 -0.014235778 0.010589395 -0.010527631 ------------------------------------------------------------------- Cartesian Forces: Max 0.112083897 RMS 0.036891366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108778391 RMS 0.013803718 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 --- -0.02724 -0.00503 -0.00014 0.00193 0.00389 Eigenvalues --- 0.00475 0.00569 0.00824 0.01003 0.01078 Eigenvalues --- 0.01209 0.01275 0.01307 0.01612 0.01686 Eigenvalues --- 0.01915 0.02251 0.02519 0.02856 0.02954 Eigenvalues --- 0.03181 0.03263 0.03527 0.03647 0.03873 Eigenvalues --- 0.04144 0.04778 0.04872 0.05403 0.06063 Eigenvalues --- 0.07179 0.08039 0.08875 0.09915 0.11979 Eigenvalues --- 0.12595 0.12858 0.13709 0.14150 0.16872 Eigenvalues --- 0.19846 0.20151 0.21462 0.24495 0.26236 Eigenvalues --- 0.26514 0.26987 0.28128 0.28585 0.29375 Eigenvalues --- 0.29747 0.32073 0.34166 0.35972 0.39550 Eigenvalues --- 0.39654 0.40413 0.40554 0.40589 0.40795 Eigenvalues --- 0.54204 0.63558 0.64160 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R30 R27 1 -0.35921 -0.32768 -0.27597 -0.24707 -0.24605 R23 R25 R24 D138 D139 1 -0.24580 -0.22740 -0.22036 0.17720 0.13385 RFO step: Lambda0=1.512416818D-02 Lambda=-1.17985879D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.02465227 RMS(Int)= 0.00055104 Iteration 2 RMS(Cart)= 0.00054152 RMS(Int)= 0.00027659 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00027659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70500 -0.01962 0.00000 -0.01393 -0.01374 2.69127 R2 2.37803 -0.10671 0.00000 -0.04564 -0.04564 2.33240 R3 2.88260 -0.02590 0.00000 -0.02565 -0.02555 2.85705 R4 2.74241 -0.02841 0.00000 -0.03228 -0.03228 2.71014 R5 2.37803 -0.10878 0.00000 -0.04648 -0.04648 2.33156 R6 2.91434 -0.01545 0.00000 -0.01131 -0.01148 2.90285 R7 2.91742 0.00619 0.00000 0.00624 0.00638 2.92380 R8 2.02201 0.00102 0.00000 0.00270 0.00277 2.02478 R9 2.02201 0.00804 0.00000 0.00482 0.00482 2.02683 R10 3.00418 0.00051 0.00000 -0.01118 -0.01165 2.99253 R11 2.02201 0.00884 0.00000 0.00457 0.00457 2.02657 R12 2.02201 0.00697 0.00000 0.00483 0.00483 2.02684 R13 2.79070 0.02984 0.00000 0.01657 0.01718 2.80789 R14 5.48113 -0.00328 0.00000 -0.00512 -0.00509 5.47605 R15 2.02201 0.00245 0.00000 0.00155 0.00155 2.02356 R16 2.64677 -0.02370 0.00000 0.00003 0.00027 2.64704 R17 2.74869 0.01033 0.00000 -0.03539 -0.03533 2.71336 R18 2.02201 -0.00079 0.00000 0.00025 0.00025 2.02226 R19 2.53414 0.06434 0.00000 0.02077 0.02106 2.55519 R20 2.02201 0.00652 0.00000 0.00193 0.00190 2.02391 R21 2.56069 0.04443 0.00000 0.01307 0.01294 2.57363 R22 4.36794 -0.01662 0.00000 0.12736 0.12730 4.49524 R23 5.39088 -0.00917 0.00000 0.10232 0.10249 5.49337 R24 5.49326 0.00568 0.00000 0.04426 0.04400 5.53726 R25 5.60973 -0.00641 0.00000 0.12078 0.12084 5.73057 R26 2.02201 0.01297 0.00000 0.00630 0.00614 2.02814 R27 5.47383 0.00994 0.00000 0.07900 0.07845 5.55228 R28 4.41279 -0.01872 0.00000 -0.02217 -0.02196 4.39083 R29 5.43962 -0.01175 0.00000 -0.02631 -0.02616 5.41345 R30 5.31281 -0.01539 0.00000 -0.04389 -0.04393 5.26888 R31 2.02201 0.00632 0.00000 0.00176 0.00174 2.02374 R32 2.02201 0.01323 0.00000 0.00627 0.00621 2.02822 A1 2.17071 -0.00429 0.00000 -0.00930 -0.00941 2.16130 A2 1.94125 -0.02629 0.00000 -0.02183 -0.02164 1.91961 A3 2.17070 0.03060 0.00000 0.03131 0.03121 2.20191 A4 2.15901 -0.00721 0.00000 -0.00555 -0.00547 2.15354 A5 1.96315 -0.02770 0.00000 -0.02242 -0.02259 1.94056 A6 2.16071 0.03501 0.00000 0.02814 0.02821 2.18892 A7 1.75778 0.04798 0.00000 0.03706 0.03718 1.79496 A8 1.93616 -0.00507 0.00000 -0.00403 -0.00394 1.93222 A9 1.86745 0.00360 0.00000 0.00278 0.00308 1.87053 A10 1.94032 0.00362 0.00000 0.00683 0.00619 1.94651 A11 1.91812 -0.00029 0.00000 -0.00251 -0.00258 1.91555 A12 1.82287 0.00688 0.00000 0.01224 0.01242 1.83529 A13 1.98006 -0.00907 0.00000 -0.01556 -0.01546 1.96460 A14 1.92406 0.00092 0.00000 -0.00012 -0.00010 1.92396 A15 1.95194 -0.00468 0.00000 -0.00928 -0.00947 1.94247 A16 1.81230 0.00279 0.00000 0.01444 0.01468 1.82698 A17 1.89866 -0.00025 0.00000 0.00071 0.00073 1.89939 A18 2.02653 0.00286 0.00000 -0.00084 -0.00113 2.02540 A19 1.84928 -0.00197 0.00000 -0.00536 -0.00522 1.84406 A20 1.62675 -0.00572 0.00000 0.00941 0.00931 1.63606 A21 2.10377 -0.00062 0.00000 -0.00501 -0.00484 2.09893 A22 2.10353 -0.00708 0.00000 0.00026 0.00044 2.10397 A23 2.07579 0.00769 0.00000 0.00491 0.00449 2.08028 A24 2.19096 -0.00471 0.00000 -0.01599 -0.01600 2.17496 A25 1.90148 0.00320 0.00000 0.02284 0.02277 1.92424 A26 2.19070 0.00151 0.00000 -0.00701 -0.00704 2.18365 A27 1.97174 -0.00058 0.00000 0.01287 0.01263 1.98438 A28 1.90487 0.00234 0.00000 0.00443 0.00397 1.90884 A29 1.81051 -0.00931 0.00000 -0.02147 -0.02148 1.78903 A30 1.48350 -0.00998 0.00000 -0.01087 -0.01077 1.47272 A31 2.45669 -0.00293 0.00000 -0.03141 -0.03139 2.42531 A32 1.16672 -0.00046 0.00000 0.01319 0.01355 1.18028 A33 1.45381 -0.00524 0.00000 -0.02455 -0.02450 1.42931 A34 1.15317 0.01116 0.00000 0.00348 0.00328 1.15645 A35 1.45157 0.01193 0.00000 -0.00320 -0.00338 1.44819 A36 0.74966 0.00202 0.00000 -0.00087 -0.00093 0.74873 A37 1.93498 0.00513 0.00000 0.02152 0.02142 1.95639 A38 2.08752 -0.00084 0.00000 -0.01437 -0.01423 2.07330 A39 1.85382 0.00357 0.00000 0.01924 0.01934 1.87316 A40 2.02890 0.00064 0.00000 -0.01703 -0.01718 2.01172 A41 0.99621 0.00694 0.00000 -0.00188 -0.00212 0.99409 A42 1.35109 0.00882 0.00000 -0.00621 -0.00644 1.34466 A43 1.79305 0.00269 0.00000 0.00692 0.00713 1.80018 A44 1.88099 0.00424 0.00000 0.01566 0.01504 1.89603 A45 1.79401 -0.00695 0.00000 -0.01427 -0.01444 1.77957 A46 2.14688 -0.00466 0.00000 -0.03585 -0.03598 2.11090 A47 2.18433 -0.00522 0.00000 -0.04026 -0.04029 2.14404 A48 2.06751 0.00371 0.00000 0.00163 0.00189 2.06939 A49 2.03864 0.00104 0.00000 0.03169 0.03170 2.07035 A50 2.60777 0.00273 0.00000 0.00008 -0.00042 2.60735 A51 1.49969 -0.00658 0.00000 -0.02003 -0.01999 1.47969 A52 0.99606 0.00645 0.00000 0.00321 0.00299 0.99905 A53 1.35138 0.01007 0.00000 0.00747 0.00721 1.35859 A54 1.79985 0.01052 0.00000 0.03621 0.03534 1.83519 A55 1.93268 -0.01558 0.00000 -0.04038 -0.04003 1.89265 A56 1.63891 -0.01516 0.00000 -0.02939 -0.02910 1.60981 A57 1.93160 -0.01482 0.00000 -0.04559 -0.04527 1.88633 A58 1.98212 0.00574 0.00000 0.02556 0.02422 2.00634 A59 1.94424 -0.00008 0.00000 -0.02962 -0.02948 1.91476 A60 2.18105 0.00324 0.00000 -0.02474 -0.02494 2.15611 A61 1.49079 -0.00724 0.00000 -0.02312 -0.02272 1.46807 A62 1.89171 -0.00143 0.00000 0.02245 0.02181 1.91352 A63 0.69680 0.00950 0.00000 -0.00560 -0.00559 0.69122 A64 1.94834 -0.00201 0.00000 -0.02353 -0.02321 1.92513 A65 2.24258 0.00769 0.00000 -0.00233 -0.00238 2.24020 A66 1.93746 0.00466 0.00000 0.01679 0.01623 1.95369 A67 1.45449 -0.00669 0.00000 -0.00729 -0.00723 1.44726 A68 1.88193 0.00037 0.00000 -0.01372 -0.01388 1.86804 A69 1.90045 -0.00044 0.00000 -0.01431 -0.01455 1.88590 A70 1.88030 0.00042 0.00000 0.00641 0.00632 1.88662 A71 1.84457 -0.02001 0.00000 -0.02569 -0.02552 1.81905 A72 1.86079 -0.01785 0.00000 -0.02356 -0.02316 1.83763 A73 2.15546 -0.01280 0.00000 -0.01703 -0.01657 2.13888 A74 1.98565 0.01351 0.00000 0.01817 0.01790 2.00355 A75 0.74715 0.01141 0.00000 0.00301 0.00287 0.75002 A76 2.27872 0.00540 0.00000 -0.00596 -0.00606 2.27265 A77 1.56151 -0.00539 0.00000 -0.01199 -0.01194 1.54957 A78 3.13847 -0.00103 0.00000 0.02606 0.02619 3.16465 A79 3.41179 -0.00301 0.00000 -0.00360 -0.00295 3.40884 D1 2.93895 -0.00441 0.00000 0.00279 0.00249 2.94144 D2 -0.16899 -0.00555 0.00000 -0.00356 -0.00373 -0.17271 D3 -2.20351 -0.00630 0.00000 -0.03093 -0.03105 -2.23456 D4 -0.04238 0.00166 0.00000 0.00922 0.00927 -0.03311 D5 1.82850 -0.00321 0.00000 -0.02220 -0.02208 1.80642 D6 1.98350 -0.00091 0.00000 -0.01227 -0.01240 1.97110 D7 0.88282 -0.00419 0.00000 -0.00867 -0.00884 0.87398 D8 0.97173 -0.00664 0.00000 -0.03635 -0.03648 0.93526 D9 3.13287 0.00133 0.00000 0.00380 0.00384 3.13671 D10 -1.27944 -0.00355 0.00000 -0.02761 -0.02750 -1.30694 D11 -1.12444 -0.00125 0.00000 -0.01768 -0.01783 -1.14227 D12 -2.22512 -0.00452 0.00000 -0.01409 -0.01427 -2.23939 D13 -2.85389 0.01015 0.00000 0.00148 0.00159 -2.85230 D14 0.31400 0.00539 0.00000 -0.00599 -0.00582 0.30818 D15 -0.35147 0.00371 0.00000 0.01690 0.01673 -0.33474 D16 1.84479 0.01171 0.00000 0.03067 0.03097 1.87576 D17 -1.27531 0.01110 0.00000 -0.00680 -0.00671 -1.28201 D18 -2.30244 0.00709 0.00000 -0.00634 -0.00599 -2.30843 D19 -2.73273 0.00421 0.00000 -0.00028 -0.00031 -2.73304 D20 2.81645 -0.00031 0.00000 0.01001 0.00975 2.82620 D21 -1.27047 0.00770 0.00000 0.02378 0.02399 -1.24648 D22 1.89261 0.00708 0.00000 -0.01369 -0.01368 1.87893 D23 0.86548 0.00307 0.00000 -0.01323 -0.01296 0.85251 D24 0.43519 0.00019 0.00000 -0.00717 -0.00729 0.42791 D25 0.58792 -0.00651 0.00000 -0.01517 -0.01499 0.57293 D26 2.70266 -0.00934 0.00000 -0.02060 -0.02045 2.68220 D27 -1.59417 -0.01220 0.00000 -0.02309 -0.02283 -1.61700 D28 -1.50418 -0.00547 0.00000 -0.01153 -0.01150 -1.51569 D29 0.61055 -0.00830 0.00000 -0.01695 -0.01697 0.59358 D30 2.59691 -0.01116 0.00000 -0.01944 -0.01935 2.57756 D31 2.60823 0.00109 0.00000 0.00164 0.00176 2.60999 D32 -1.56022 -0.00174 0.00000 -0.00379 -0.00371 -1.56393 D33 0.42614 -0.00460 0.00000 -0.00628 -0.00609 0.42005 D34 1.11087 0.00058 0.00000 0.01292 0.01257 1.12344 D35 -3.11072 0.00173 0.00000 0.01229 0.01235 -3.09837 D36 -0.98103 -0.00516 0.00000 -0.00032 -0.00012 -0.98115 D37 0.71653 -0.01951 0.00000 -0.04932 -0.04937 0.66716 D38 -1.10356 0.00449 0.00000 -0.01874 -0.01873 -1.12229 D39 -1.31572 -0.00080 0.00000 -0.02211 -0.02210 -1.33782 D40 -1.71184 -0.00512 0.00000 -0.02691 -0.02687 -1.73872 D41 2.90128 0.00088 0.00000 -0.01086 -0.01073 2.89055 D42 2.80563 -0.01959 0.00000 -0.04333 -0.04332 2.76230 D43 0.98554 0.00441 0.00000 -0.01275 -0.01268 0.97285 D44 0.77338 -0.00088 0.00000 -0.01613 -0.01606 0.75732 D45 0.37725 -0.00520 0.00000 -0.02093 -0.02083 0.35642 D46 -1.29281 0.00080 0.00000 -0.00488 -0.00468 -1.29750 D47 -1.38910 -0.02043 0.00000 -0.04694 -0.04694 -1.43605 D48 3.07399 0.00357 0.00000 -0.01636 -0.01631 3.05769 D49 2.86183 -0.00172 0.00000 -0.01973 -0.01968 2.84215 D50 2.46571 -0.00604 0.00000 -0.02453 -0.02445 2.44126 D51 0.79565 -0.00004 0.00000 -0.00848 -0.00831 0.78734 D52 -1.19843 0.00753 0.00000 0.03072 0.03179 -1.16664 D53 0.88309 0.00591 0.00000 -0.00290 -0.00257 0.88052 D54 1.02303 0.00850 0.00000 0.00389 0.00398 1.02701 D55 0.37263 0.00013 0.00000 0.00846 0.00815 0.38078 D56 3.04151 0.00005 0.00000 -0.03054 -0.03094 3.01058 D57 2.97001 0.00269 0.00000 0.02093 0.02188 2.99189 D58 -1.23166 0.00106 0.00000 -0.01268 -0.01248 -1.24414 D59 -1.09172 0.00366 0.00000 -0.00589 -0.00593 -1.09765 D60 -1.74213 -0.00472 0.00000 -0.00132 -0.00176 -1.74388 D61 0.92676 -0.00480 0.00000 -0.04032 -0.04085 0.88591 D62 0.86038 0.00268 0.00000 0.02453 0.02550 0.88588 D63 2.94190 0.00106 0.00000 -0.00909 -0.00886 2.93304 D64 3.08184 0.00366 0.00000 -0.00230 -0.00231 3.07953 D65 2.43143 -0.00472 0.00000 0.00227 0.00186 2.43330 D66 -1.18286 -0.00480 0.00000 -0.03672 -0.03723 -1.22009 D67 -2.87866 0.00665 0.00000 0.01524 0.01495 -2.86371 D68 1.37780 -0.00215 0.00000 -0.01791 -0.01782 1.35998 D69 -0.46141 -0.00037 0.00000 -0.00551 -0.00545 -0.46687 D70 -0.67387 -0.00152 0.00000 -0.00588 -0.00584 -0.67970 D71 0.70225 -0.00115 0.00000 -0.01166 -0.01176 0.69049 D72 0.13086 -0.00359 0.00000 0.00487 0.00516 0.13602 D73 -3.00047 -0.00373 0.00000 0.02139 0.02135 -2.97912 D74 -2.99620 -0.00295 0.00000 -0.00770 -0.00734 -3.00354 D75 0.15565 -0.00308 0.00000 0.00883 0.00886 0.16451 D76 -2.10231 -0.01432 0.00000 -0.06359 -0.06413 -2.16644 D77 2.10738 -0.00200 0.00000 -0.02264 -0.02270 2.08468 D78 2.35914 -0.00435 0.00000 -0.04359 -0.04313 2.31601 D79 2.25788 0.00248 0.00000 -0.01173 -0.01169 2.24619 D80 0.00383 -0.00286 0.00000 -0.00460 -0.00426 -0.00043 D81 1.02476 -0.01491 0.00000 -0.05108 -0.05164 0.97311 D82 -1.04874 -0.00259 0.00000 -0.01013 -0.01021 -1.05895 D83 -0.79698 -0.00494 0.00000 -0.03107 -0.03064 -0.82762 D84 -0.89824 0.00189 0.00000 0.00078 0.00080 -0.89744 D85 3.13089 -0.00344 0.00000 0.00791 0.00823 3.13912 D86 -1.00461 0.01174 0.00000 0.03208 0.03282 -0.97179 D87 0.54491 -0.00195 0.00000 0.01889 0.01914 0.56405 D88 1.04060 0.00423 0.00000 0.01084 0.01115 1.05175 D89 1.30041 0.00253 0.00000 0.01045 0.01073 1.31114 D90 -3.12889 -0.00211 0.00000 -0.00215 -0.00196 -3.13085 D91 2.14723 0.01165 0.00000 0.04867 0.04918 2.19642 D92 -2.58643 -0.00204 0.00000 0.03547 0.03551 -2.55092 D93 -2.09074 0.00414 0.00000 0.02742 0.02751 -2.06323 D94 -1.83093 0.00244 0.00000 0.02704 0.02709 -1.80384 D95 0.02296 -0.00220 0.00000 0.01444 0.01440 0.03736 D96 0.22005 0.00176 0.00000 -0.01111 -0.01131 0.20874 D97 -1.84963 -0.00765 0.00000 -0.03695 -0.03688 -1.88651 D98 2.67839 -0.00209 0.00000 -0.03251 -0.03261 2.64578 D99 -2.79717 0.00141 0.00000 0.01877 0.01843 -2.77875 D100 1.41633 -0.00800 0.00000 -0.00707 -0.00714 1.40919 D101 -0.33883 -0.00244 0.00000 -0.00264 -0.00288 -0.34171 D102 2.40275 0.00623 0.00000 0.02332 0.02335 2.42610 D103 0.33307 -0.00318 0.00000 -0.00252 -0.00222 0.33085 D104 -1.42209 0.00238 0.00000 0.00191 0.00205 -1.42004 D105 -1.41904 0.01206 0.00000 0.00591 0.00583 -1.41321 D106 2.79446 0.00265 0.00000 -0.01993 -0.01973 2.77473 D107 1.03930 0.00821 0.00000 -0.01549 -0.01547 1.02383 D108 2.64877 0.00195 0.00000 0.03266 0.03219 2.68096 D109 -1.64217 0.00547 0.00000 0.03536 0.03545 -1.60672 D110 -0.30915 -0.00086 0.00000 0.00692 0.00669 -0.30246 D111 1.68309 0.00265 0.00000 0.00963 0.00995 1.69304 D112 -1.15027 0.00211 0.00000 0.00957 0.00933 -1.14094 D113 0.84197 0.00562 0.00000 0.01227 0.01260 0.85457 D114 2.32282 0.00502 0.00000 0.00326 0.00337 2.32619 D115 0.40288 0.00145 0.00000 -0.01288 -0.01244 0.39044 D116 -1.73886 0.00288 0.00000 -0.01433 -0.01451 -1.75337 D117 -2.08105 0.00063 0.00000 0.00458 0.00466 -2.07638 D118 -0.45229 -0.00004 0.00000 0.00408 0.00411 -0.44818 D119 -2.37224 -0.00361 0.00000 -0.01207 -0.01170 -2.38394 D120 1.76921 -0.00218 0.00000 -0.01351 -0.01377 1.75544 D121 1.42702 -0.00443 0.00000 0.00540 0.00541 1.43243 D122 -0.87176 0.00698 0.00000 0.02460 0.02465 -0.84711 D123 -2.79170 0.00341 0.00000 0.00845 0.00884 -2.78286 D124 1.34974 0.00484 0.00000 0.00701 0.00677 1.35651 D125 1.00756 0.00259 0.00000 0.02591 0.02594 1.03350 D126 1.10486 0.00913 0.00000 0.01220 0.01222 1.11708 D127 -0.81508 0.00556 0.00000 -0.00395 -0.00359 -0.81867 D128 -2.95682 0.00698 0.00000 -0.00539 -0.00566 -2.96248 D129 2.98418 0.00473 0.00000 0.01351 0.01351 2.99769 D130 1.17955 0.00761 0.00000 0.00631 0.00634 1.18589 D131 -0.74039 0.00404 0.00000 -0.00983 -0.00947 -0.74987 D132 -2.88214 0.00546 0.00000 -0.01128 -0.01154 -2.89368 D133 3.05886 0.00322 0.00000 0.00763 0.00763 3.06650 D134 -2.93885 0.00370 0.00000 0.02149 0.02163 -2.91723 D135 -1.15320 0.01227 0.00000 0.05166 0.05192 -1.10128 D136 2.11784 0.00176 0.00000 0.01396 0.01382 2.13166 D137 0.76509 0.00607 0.00000 0.06135 0.06118 0.82627 D138 0.24297 0.00268 0.00000 -0.04887 -0.04872 0.19425 D139 2.02863 0.01126 0.00000 -0.01871 -0.01843 2.01020 D140 -0.98352 0.00074 0.00000 -0.05640 -0.05652 -1.04005 D141 -2.33627 0.00506 0.00000 -0.00901 -0.00916 -2.34543 D142 -0.82295 0.00160 0.00000 -0.01303 -0.01285 -0.83580 D143 0.96270 0.01018 0.00000 0.01714 0.01744 0.98015 D144 -2.04945 -0.00034 0.00000 -0.02055 -0.02066 -2.07010 D145 2.88099 0.00398 0.00000 0.02683 0.02671 2.90770 D146 -0.78055 0.00037 0.00000 -0.01746 -0.01730 -0.79786 D147 1.00510 0.00894 0.00000 0.01270 0.01299 1.01809 D148 -2.00705 -0.00157 0.00000 -0.02499 -0.02511 -2.03215 D149 2.92339 0.00274 0.00000 0.02240 0.02225 2.94564 D150 2.44390 0.00290 0.00000 0.02526 0.02479 2.46869 D151 0.36221 0.00681 0.00000 0.02534 0.02495 0.38716 D152 0.97952 0.00456 0.00000 0.01699 0.01695 0.99647 D153 -1.10217 0.00847 0.00000 0.01708 0.01711 -1.08506 Item Value Threshold Converged? Maximum Force 0.108778 0.000450 NO RMS Force 0.013804 0.000300 NO Maximum Displacement 0.161906 0.001800 NO RMS Displacement 0.024611 0.001200 NO Predicted change in Energy=-3.276883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501844 -0.544815 2.083060 2 6 0 1.458234 1.392713 3.195308 3 8 0 0.645119 0.249512 2.897485 4 8 0 1.208844 2.183957 4.108553 5 8 0 1.264223 -1.715730 1.773431 6 6 0 5.770064 1.002728 2.099405 7 6 0 5.721565 -0.491556 2.497662 8 1 0 5.422244 1.138645 1.095121 9 1 0 6.792632 1.317480 2.174578 10 1 0 5.915327 -1.109682 1.642996 11 1 0 6.444167 -0.715705 3.257912 12 6 0 4.460827 0.101537 4.353286 13 1 0 4.262803 -0.357317 5.300332 14 6 0 4.791059 1.460987 4.282875 15 1 0 4.983271 2.084606 5.131015 16 6 0 2.733465 0.245844 1.703896 17 1 0 2.931051 0.256350 0.651326 18 6 0 2.639992 1.502660 2.220097 19 1 0 2.456484 2.320472 1.549748 20 6 0 4.394161 -0.666588 3.142003 21 1 0 4.133649 -1.679536 3.372083 22 6 0 4.798434 1.874770 2.995615 23 1 0 5.053891 2.907871 2.856370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.234505 0.000000 3 O 1.424157 1.434142 0.000000 4 O 3.410963 1.233806 2.350861 0.000000 5 O 1.234251 3.423710 2.347119 4.545703 0.000000 6 C 4.540138 4.465979 5.241119 5.122178 5.272464 7 C 4.240374 4.713086 5.145809 5.487986 4.678783 8 H 4.379452 4.493186 5.182664 5.284524 5.088880 9 H 5.609720 5.431699 6.281327 5.972414 6.318591 10 H 4.471192 5.342035 5.585361 6.251241 4.692236 11 H 5.082916 5.413767 5.889866 6.044852 5.480470 12 C 3.785139 3.467509 4.086672 3.869336 4.491813 13 H 4.243688 3.919099 4.385152 4.147900 4.824500 14 C 4.436367 3.506449 4.536055 3.658598 5.369116 15 H 5.322050 4.080633 5.213041 3.911726 6.288660 16 C 1.511885 2.272847 2.405381 3.444289 2.451791 17 H 2.175859 3.151564 3.204803 4.316722 2.815410 18 C 2.346553 1.536124 2.451276 2.465485 3.528496 19 H 3.066860 2.136611 3.063709 2.850039 4.214552 20 C 3.082480 3.586535 3.867086 4.382473 3.573542 21 H 3.142541 4.077721 4.014513 4.901372 3.284905 22 C 4.189827 3.380709 4.461067 3.770860 5.184214 23 H 5.013590 3.916546 5.148382 4.108090 6.075527 6 7 8 9 10 6 C 0.000000 7 C 1.547207 0.000000 8 H 1.071465 2.171238 0.000000 9 H 1.072551 2.127012 1.753617 0.000000 10 H 2.166031 1.072417 2.366067 2.635026 0.000000 11 H 2.179350 1.072555 3.026649 2.329996 1.744375 12 C 2.757939 2.320465 3.551838 3.415055 3.305797 13 H 3.790449 3.162430 4.611509 4.356067 4.083258 14 C 2.436390 2.804506 3.265590 2.910637 3.852438 15 H 3.313633 3.757158 4.168451 3.550041 4.820631 16 C 3.154400 3.178454 2.897799 4.224546 3.459105 17 H 3.273226 3.428599 2.679822 4.284636 3.428609 18 C 3.172042 3.681037 3.023079 4.157016 4.229090 19 H 3.608099 4.412119 3.224769 4.494283 4.872191 20 C 2.401403 1.485871 2.916427 3.259616 2.181124 21 H 3.390000 2.167344 3.845410 4.181663 2.547322 22 C 1.583576 2.588364 2.131407 2.227442 3.461789 23 H 2.171513 3.482897 2.523458 2.453040 4.284284 11 12 13 14 15 11 H 0.000000 12 C 2.408603 0.000000 13 H 3.009697 1.070821 0.000000 14 C 2.919127 1.400755 2.149535 0.000000 15 H 3.672121 2.193256 2.551614 1.070135 0.000000 16 C 4.136285 3.166050 3.954369 3.515878 4.493086 17 H 4.481202 4.008577 4.874773 4.254284 5.255640 18 C 4.524373 3.135136 3.947262 2.980583 3.781939 19 H 5.295074 4.098888 4.949770 3.695800 4.389278 20 C 2.053868 1.435850 2.184328 2.446567 3.445619 21 H 2.506092 2.059617 2.341599 3.335357 4.240809 22 C 3.080227 2.258673 3.252820 1.352150 2.153632 23 H 3.901847 3.235428 4.154543 2.048774 2.420076 16 17 18 19 20 16 C 0.000000 17 H 1.071006 0.000000 18 C 1.361906 2.024610 0.000000 19 H 2.098705 2.300647 1.073247 0.000000 20 C 2.378781 3.032488 2.938138 3.900307 0.000000 21 H 2.906966 3.549143 3.699250 4.704662 1.070918 22 C 2.930194 3.406185 2.323525 2.788173 2.577473 23 H 3.714696 4.049597 2.864676 2.966280 3.646037 21 22 23 21 H 0.000000 22 C 3.635486 0.000000 23 H 4.707133 1.073287 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 -1.873284 -1.068988 -0.085398 2 6 0 -1.637105 1.152866 -0.109885 3 8 0 -2.576393 0.126509 0.238099 4 8 0 -1.729426 2.319052 0.282245 5 8 0 -2.245504 -2.197142 0.249409 6 6 0 2.504888 -0.270363 -0.983545 7 6 0 2.353153 -1.344827 0.119339 8 1 0 2.083180 -0.613102 -1.906979 9 1 0 3.554930 -0.091329 -1.108934 10 1 0 2.411642 -2.326430 -0.308576 11 1 0 3.116573 -1.246815 0.866306 12 6 0 1.323393 0.250196 1.453526 13 1 0 1.168644 0.356102 2.507800 14 6 0 1.771157 1.337974 0.693025 15 1 0 2.095356 2.272627 1.101077 16 6 0 -0.612090 -0.735976 -0.849786 17 1 0 -0.508912 -1.278683 -1.767325 18 6 0 -0.541810 0.610678 -1.040497 19 1 0 -0.707356 0.998586 -2.027402 20 6 0 1.077901 -1.005767 0.802407 21 1 0 0.745751 -1.725558 1.522438 22 6 0 1.702351 1.047047 -0.625663 23 1 0 2.039453 1.830207 -1.277558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606526 0.7080859 0.5585955 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.5012407707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.464744286 A.U. after 15 cycles Convg = 0.7391D-08 -V/T = 2.0028 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 -0.000719673 -0.081481548 -0.013820032 2 6 -0.007868837 0.068624305 0.073162073 3 8 0.056485979 0.011051007 -0.009012446 4 8 0.001675068 -0.054467332 -0.055574166 5 8 0.001528137 0.073522340 0.019978849 6 6 -0.030382606 -0.005704123 -0.008632742 7 6 -0.002208212 0.019175500 -0.033094451 8 1 0.004327556 -0.004356643 -0.011643207 9 1 0.000841458 0.017065510 0.004279246 10 1 -0.002763384 -0.004811649 -0.005410863 11 1 0.009736411 -0.000706460 -0.001892990 12 6 -0.010081470 0.023019361 0.007225145 13 1 -0.008734721 -0.001216280 -0.000352157 14 6 -0.021797076 -0.065253144 0.034736735 15 1 -0.012797956 0.000822524 0.001599678 16 6 0.005225559 -0.029849997 -0.005156737 17 1 0.016831734 -0.025266275 -0.000181466 18 6 -0.008899691 0.023992049 0.024500651 19 1 0.018050430 0.009569431 0.002396273 20 6 -0.016497740 -0.017303787 0.043352050 21 1 -0.011362012 -0.006221620 -0.012582017 22 6 0.033155802 0.042349552 -0.046316451 23 1 -0.013744756 0.007447276 -0.007560976 ------------------------------------------------------------------- Cartesian Forces: Max 0.081481548 RMS 0.027945095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076403805 RMS 0.010492704 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 --- -0.02821 -0.00510 -0.00034 0.00193 0.00389 Eigenvalues --- 0.00475 0.00569 0.00824 0.01001 0.01078 Eigenvalues --- 0.01209 0.01275 0.01306 0.01611 0.01685 Eigenvalues --- 0.01911 0.02250 0.02519 0.02856 0.02949 Eigenvalues --- 0.03180 0.03257 0.03517 0.03645 0.03872 Eigenvalues --- 0.04135 0.04767 0.04870 0.05400 0.06051 Eigenvalues --- 0.07179 0.08036 0.08873 0.09908 0.11978 Eigenvalues --- 0.12590 0.12858 0.13705 0.14140 0.16875 Eigenvalues --- 0.19845 0.20148 0.21460 0.24538 0.26233 Eigenvalues --- 0.26513 0.26982 0.28123 0.28583 0.29373 Eigenvalues --- 0.29743 0.32067 0.34160 0.35967 0.39533 Eigenvalues --- 0.39651 0.40413 0.40552 0.40589 0.40794 Eigenvalues --- 0.54187 0.63589 0.64596 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 -0.35064 -0.33643 -0.26577 -0.25283 -0.24822 R25 R30 R24 D138 D139 1 -0.23779 -0.23574 -0.21899 0.17521 0.13165 RFO step: Lambda0=9.891911445D-03 Lambda=-8.81090136D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.02844778 RMS(Int)= 0.00064880 Iteration 2 RMS(Cart)= 0.00064763 RMS(Int)= 0.00033118 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00033118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69127 -0.01467 0.00000 -0.01131 -0.01117 2.68010 R2 2.33240 -0.07506 0.00000 -0.03148 -0.03148 2.30092 R3 2.85705 -0.01952 0.00000 -0.02266 -0.02250 2.83455 R4 2.71014 -0.02172 0.00000 -0.02927 -0.02935 2.68079 R5 2.33156 -0.07640 0.00000 -0.03194 -0.03194 2.29962 R6 2.90285 -0.01182 0.00000 -0.01076 -0.01095 2.89191 R7 2.92380 0.00493 0.00000 0.00534 0.00553 2.92933 R8 2.02478 0.00089 0.00000 0.00307 0.00314 2.02791 R9 2.02683 0.00611 0.00000 0.00435 0.00435 2.03118 R10 2.99253 -0.00068 0.00000 -0.01457 -0.01511 2.97742 R11 2.02657 0.00659 0.00000 0.00379 0.00379 2.03037 R12 2.02684 0.00537 0.00000 0.00467 0.00467 2.03150 R13 2.80789 0.02302 0.00000 0.01462 0.01533 2.82321 R14 5.47605 -0.00430 0.00000 -0.01389 -0.01382 5.46223 R15 2.02356 0.00183 0.00000 0.00123 0.00123 2.02478 R16 2.64704 -0.01869 0.00000 0.00056 0.00088 2.64792 R17 2.71336 0.00705 0.00000 -0.03557 -0.03545 2.67791 R18 2.02226 -0.00055 0.00000 0.00047 0.00047 2.02273 R19 2.55519 0.04788 0.00000 0.01734 0.01767 2.57287 R20 2.02391 0.00526 0.00000 0.00139 0.00144 2.02535 R21 2.57363 0.03376 0.00000 0.01043 0.01044 2.58407 R22 4.49524 -0.01362 0.00000 0.11818 0.11805 4.61329 R23 5.49337 -0.00762 0.00000 0.09420 0.09435 5.58772 R24 5.53726 0.00366 0.00000 0.03291 0.03253 5.56979 R25 5.73057 -0.00602 0.00000 0.11145 0.11144 5.84201 R26 2.02814 0.00985 0.00000 0.00464 0.00441 2.03255 R27 5.55228 0.00677 0.00000 0.07012 0.06953 5.62181 R28 4.39083 -0.01640 0.00000 -0.04094 -0.04069 4.35014 R29 5.41345 -0.01074 0.00000 -0.04454 -0.04435 5.36911 R30 5.26888 -0.01470 0.00000 -0.06539 -0.06541 5.20348 R31 2.02374 0.00489 0.00000 0.00146 0.00153 2.02527 R32 2.02822 0.00993 0.00000 0.00496 0.00485 2.03307 A1 2.16130 -0.00377 0.00000 -0.00927 -0.00943 2.15187 A2 1.91961 -0.02032 0.00000 -0.01898 -0.01868 1.90093 A3 2.20191 0.02410 0.00000 0.02837 0.02822 2.23013 A4 2.15354 -0.00564 0.00000 -0.00408 -0.00400 2.14953 A5 1.94056 -0.02166 0.00000 -0.01983 -0.02001 1.92054 A6 2.18892 0.02737 0.00000 0.02405 0.02413 2.21305 A7 1.79496 0.03763 0.00000 0.03335 0.03341 1.82837 A8 1.93222 -0.00425 0.00000 -0.00404 -0.00388 1.92833 A9 1.87053 0.00355 0.00000 0.00400 0.00433 1.87486 A10 1.94651 0.00260 0.00000 0.00599 0.00524 1.95175 A11 1.91555 -0.00069 0.00000 -0.00448 -0.00453 1.91101 A12 1.83529 0.00644 0.00000 0.01488 0.01507 1.85037 A13 1.96460 -0.00794 0.00000 -0.01674 -0.01663 1.94797 A14 1.92396 0.00084 0.00000 0.00048 0.00056 1.92452 A15 1.94247 -0.00425 0.00000 -0.01025 -0.01049 1.93197 A16 1.82698 0.00313 0.00000 0.01754 0.01780 1.84478 A17 1.89939 -0.00006 0.00000 0.00067 0.00067 1.90007 A18 2.02540 0.00166 0.00000 -0.00312 -0.00348 2.02192 A19 1.84406 -0.00166 0.00000 -0.00591 -0.00571 1.83835 A20 1.63606 -0.00528 0.00000 0.00509 0.00498 1.64103 A21 2.09893 0.00011 0.00000 -0.00396 -0.00377 2.09516 A22 2.10397 -0.00524 0.00000 0.00082 0.00102 2.10498 A23 2.08028 0.00513 0.00000 0.00317 0.00269 2.08297 A24 2.17496 -0.00431 0.00000 -0.01648 -0.01647 2.15848 A25 1.92424 0.00430 0.00000 0.02611 0.02600 1.95025 A26 2.18365 0.00000 0.00000 -0.01007 -0.01010 2.17355 A27 1.98438 0.00019 0.00000 0.01511 0.01479 1.99917 A28 1.90884 0.00142 0.00000 0.00298 0.00236 1.91120 A29 1.78903 -0.00863 0.00000 -0.02715 -0.02711 1.76192 A30 1.47272 -0.00892 0.00000 -0.01547 -0.01523 1.45750 A31 2.42531 -0.00334 0.00000 -0.03835 -0.03831 2.38700 A32 1.18028 -0.00041 0.00000 0.01541 0.01589 1.19617 A33 1.42931 -0.00420 0.00000 -0.02851 -0.02842 1.40089 A34 1.15645 0.00955 0.00000 0.00672 0.00650 1.16295 A35 1.44819 0.01007 0.00000 0.00004 -0.00017 1.44802 A36 0.74873 0.00186 0.00000 0.00067 0.00060 0.74933 A37 1.95639 0.00463 0.00000 0.02350 0.02344 1.97984 A38 2.07330 -0.00140 0.00000 -0.01758 -0.01740 2.05589 A39 1.87316 0.00320 0.00000 0.02371 0.02382 1.89698 A40 2.01172 0.00098 0.00000 -0.01471 -0.01499 1.99673 A41 0.99409 0.00597 0.00000 0.00090 0.00059 0.99469 A42 1.34466 0.00741 0.00000 -0.00281 -0.00311 1.34154 A43 1.80018 0.00235 0.00000 0.00751 0.00780 1.80798 A44 1.89603 0.00372 0.00000 0.01827 0.01747 1.91350 A45 1.77957 -0.00624 0.00000 -0.01816 -0.01829 1.76128 A46 2.11090 -0.00471 0.00000 -0.04332 -0.04349 2.06741 A47 2.14404 -0.00521 0.00000 -0.04843 -0.04847 2.09556 A48 2.06939 0.00321 0.00000 0.00270 0.00298 2.07237 A49 2.07035 0.00128 0.00000 0.03739 0.03740 2.10775 A50 2.60735 0.00249 0.00000 -0.00126 -0.00176 2.60559 A51 1.47969 -0.00561 0.00000 -0.02228 -0.02224 1.45745 A52 0.99905 0.00570 0.00000 0.00628 0.00600 1.00504 A53 1.35859 0.00856 0.00000 0.01158 0.01127 1.36986 A54 1.83519 0.00887 0.00000 0.03791 0.03670 1.87189 A55 1.89265 -0.01333 0.00000 -0.04374 -0.04331 1.84934 A56 1.60981 -0.01284 0.00000 -0.03210 -0.03167 1.57814 A57 1.88633 -0.01284 0.00000 -0.05101 -0.05057 1.83576 A58 2.00634 0.00479 0.00000 0.02463 0.02303 2.02937 A59 1.91476 -0.00120 0.00000 -0.03386 -0.03363 1.88113 A60 2.15611 0.00165 0.00000 -0.02740 -0.02764 2.12847 A61 1.46807 -0.00642 0.00000 -0.02619 -0.02566 1.44241 A62 1.91352 -0.00061 0.00000 0.02408 0.02332 1.93685 A63 0.69122 0.00748 0.00000 -0.00440 -0.00437 0.68684 A64 1.92513 -0.00177 0.00000 -0.02559 -0.02522 1.89991 A65 2.24020 0.00630 0.00000 -0.00015 -0.00026 2.23994 A66 1.95369 0.00409 0.00000 0.01849 0.01771 1.97141 A67 1.44726 -0.00595 0.00000 -0.00917 -0.00905 1.43821 A68 1.86804 -0.00077 0.00000 -0.01681 -0.01697 1.85108 A69 1.88590 -0.00133 0.00000 -0.01816 -0.01841 1.86749 A70 1.88662 0.00077 0.00000 0.00825 0.00814 1.89476 A71 1.81905 -0.01685 0.00000 -0.02978 -0.02953 1.78952 A72 1.83763 -0.01509 0.00000 -0.02598 -0.02550 1.81213 A73 2.13888 -0.01085 0.00000 -0.01760 -0.01701 2.12188 A74 2.00355 0.01099 0.00000 0.01815 0.01780 2.02135 A75 0.75002 0.00896 0.00000 0.00446 0.00434 0.75436 A76 2.27265 0.00443 0.00000 -0.00444 -0.00458 2.26807 A77 1.54957 -0.00418 0.00000 -0.01284 -0.01278 1.53678 A78 3.16465 -0.00021 0.00000 0.03052 0.03068 3.19534 A79 3.40884 -0.00220 0.00000 -0.00444 -0.00363 3.40522 D1 2.94144 -0.00340 0.00000 0.00367 0.00339 2.94484 D2 -0.17271 -0.00407 0.00000 -0.00117 -0.00133 -0.17404 D3 -2.23456 -0.00651 0.00000 -0.03648 -0.03664 -2.27120 D4 -0.03311 0.00093 0.00000 0.00854 0.00860 -0.02451 D5 1.80642 -0.00309 0.00000 -0.02438 -0.02423 1.78219 D6 1.97110 -0.00101 0.00000 -0.01221 -0.01237 1.95873 D7 0.87398 -0.00380 0.00000 -0.01357 -0.01376 0.86021 D8 0.93526 -0.00663 0.00000 -0.04069 -0.04084 0.89442 D9 3.13671 0.00081 0.00000 0.00432 0.00440 3.14111 D10 -1.30694 -0.00321 0.00000 -0.02859 -0.02844 -1.33538 D11 -1.14227 -0.00113 0.00000 -0.01642 -0.01657 -1.15884 D12 -2.23939 -0.00392 0.00000 -0.01779 -0.01797 -2.25736 D13 -2.85230 0.00758 0.00000 -0.00098 -0.00089 -2.85319 D14 0.30818 0.00386 0.00000 -0.00902 -0.00885 0.29933 D15 -0.33474 0.00310 0.00000 0.01880 0.01858 -0.31616 D16 1.87576 0.01031 0.00000 0.03637 0.03676 1.91252 D17 -1.28201 0.00934 0.00000 -0.00287 -0.00278 -1.28479 D18 -2.30843 0.00568 0.00000 -0.00483 -0.00447 -2.31290 D19 -2.73304 0.00368 0.00000 0.00118 0.00101 -2.73203 D20 2.82620 -0.00027 0.00000 0.01095 0.01065 2.83686 D21 -1.24648 0.00695 0.00000 0.02851 0.02883 -1.21765 D22 1.87893 0.00597 0.00000 -0.01072 -0.01070 1.86823 D23 0.85251 0.00232 0.00000 -0.01268 -0.01239 0.84012 D24 0.42791 0.00032 0.00000 -0.00667 -0.00692 0.42099 D25 0.57293 -0.00601 0.00000 -0.01889 -0.01864 0.55429 D26 2.68220 -0.00834 0.00000 -0.02451 -0.02431 2.65790 D27 -1.61700 -0.01052 0.00000 -0.02660 -0.02627 -1.64328 D28 -1.51569 -0.00493 0.00000 -0.01360 -0.01357 -1.52926 D29 0.59358 -0.00725 0.00000 -0.01922 -0.01924 0.57435 D30 2.57756 -0.00944 0.00000 -0.02131 -0.02120 2.55636 D31 2.60999 0.00092 0.00000 0.00077 0.00094 2.61092 D32 -1.56393 -0.00140 0.00000 -0.00485 -0.00473 -1.56866 D33 0.42005 -0.00359 0.00000 -0.00694 -0.00670 0.41335 D34 1.12344 0.00013 0.00000 0.01239 0.01196 1.13539 D35 -3.09837 0.00149 0.00000 0.01208 0.01213 -3.08624 D36 -0.98115 -0.00456 0.00000 -0.00153 -0.00133 -0.98247 D37 0.66716 -0.01691 0.00000 -0.05361 -0.05369 0.61347 D38 -1.12229 0.00371 0.00000 -0.01726 -0.01728 -1.13957 D39 -1.33782 -0.00052 0.00000 -0.02231 -0.02230 -1.36013 D40 -1.73872 -0.00399 0.00000 -0.02832 -0.02831 -1.76703 D41 2.89055 0.00085 0.00000 -0.01054 -0.01038 2.88016 D42 2.76230 -0.01668 0.00000 -0.04611 -0.04610 2.71621 D43 0.97285 0.00394 0.00000 -0.00977 -0.00969 0.96316 D44 0.75732 -0.00028 0.00000 -0.01481 -0.01471 0.74261 D45 0.35642 -0.00375 0.00000 -0.02082 -0.02072 0.33570 D46 -1.29750 0.00109 0.00000 -0.00305 -0.00279 -1.30029 D47 -1.43605 -0.01778 0.00000 -0.05130 -0.05132 -1.48736 D48 3.05769 0.00284 0.00000 -0.01495 -0.01491 3.04278 D49 2.84215 -0.00139 0.00000 -0.02000 -0.01993 2.82222 D50 2.44126 -0.00486 0.00000 -0.02600 -0.02594 2.41532 D51 0.78734 -0.00002 0.00000 -0.00823 -0.00801 0.77933 D52 -1.16664 0.00787 0.00000 0.03754 0.03880 -1.12783 D53 0.88052 0.00469 0.00000 -0.00296 -0.00258 0.87794 D54 1.02701 0.00713 0.00000 0.00598 0.00605 1.03305 D55 0.38078 0.00037 0.00000 0.00785 0.00751 0.38829 D56 3.01058 -0.00043 0.00000 -0.03373 -0.03408 2.97649 D57 2.99189 0.00349 0.00000 0.02590 0.02702 3.01890 D58 -1.24414 0.00031 0.00000 -0.01460 -0.01437 -1.25851 D59 -1.09765 0.00275 0.00000 -0.00566 -0.00574 -1.10339 D60 -1.74388 -0.00401 0.00000 -0.00378 -0.00428 -1.74816 D61 0.88591 -0.00481 0.00000 -0.04537 -0.04587 0.84004 D62 0.88588 0.00375 0.00000 0.03130 0.03244 0.91832 D63 2.93304 0.00058 0.00000 -0.00919 -0.00895 2.92409 D64 3.07953 0.00302 0.00000 -0.00025 -0.00032 3.07921 D65 2.43330 -0.00375 0.00000 0.00162 0.00114 2.43444 D66 -1.22009 -0.00455 0.00000 -0.03997 -0.04045 -1.26054 D67 -2.86371 0.00581 0.00000 0.01944 0.01902 -2.84469 D68 1.35998 -0.00193 0.00000 -0.01709 -0.01712 1.34286 D69 -0.46687 -0.00067 0.00000 -0.00674 -0.00662 -0.47348 D70 -0.67970 -0.00159 0.00000 -0.00789 -0.00780 -0.68750 D71 0.69049 -0.00131 0.00000 -0.01202 -0.01214 0.67835 D72 0.13602 -0.00290 0.00000 0.00424 0.00455 0.14057 D73 -2.97912 -0.00269 0.00000 0.02203 0.02201 -2.95710 D74 -3.00354 -0.00269 0.00000 -0.00977 -0.00942 -3.01295 D75 0.16451 -0.00248 0.00000 0.00803 0.00805 0.17256 D76 -2.16644 -0.01327 0.00000 -0.07096 -0.07163 -2.23807 D77 2.08468 -0.00190 0.00000 -0.02397 -0.02400 2.06068 D78 2.31601 -0.00421 0.00000 -0.04635 -0.04586 2.27015 D79 2.24619 0.00187 0.00000 -0.01059 -0.01052 2.23566 D80 -0.00043 -0.00239 0.00000 -0.00432 -0.00389 -0.00432 D81 0.97311 -0.01347 0.00000 -0.05691 -0.05759 0.91553 D82 -1.05895 -0.00210 0.00000 -0.00993 -0.00996 -1.06891 D83 -0.82762 -0.00441 0.00000 -0.03231 -0.03182 -0.85944 D84 -0.89744 0.00167 0.00000 0.00345 0.00352 -0.89393 D85 3.13912 -0.00259 0.00000 0.00972 0.01015 -3.13391 D86 -0.97179 0.01120 0.00000 0.03857 0.03942 -0.93237 D87 0.56405 -0.00103 0.00000 0.02114 0.02142 0.58547 D88 1.05175 0.00357 0.00000 0.01275 0.01310 1.06485 D89 1.31114 0.00218 0.00000 0.01236 0.01265 1.32379 D90 -3.13085 -0.00192 0.00000 -0.00225 -0.00201 -3.13286 D91 2.19642 0.01149 0.00000 0.05659 0.05717 2.25359 D92 -2.55092 -0.00074 0.00000 0.03916 0.03917 -2.51175 D93 -2.06323 0.00386 0.00000 0.03077 0.03085 -2.03238 D94 -1.80384 0.00247 0.00000 0.03038 0.03040 -1.77343 D95 0.03736 -0.00163 0.00000 0.01577 0.01574 0.05310 D96 0.20874 0.00115 0.00000 -0.01272 -0.01289 0.19585 D97 -1.88651 -0.00728 0.00000 -0.04342 -0.04330 -1.92982 D98 2.64578 -0.00285 0.00000 -0.04034 -0.04045 2.60533 D99 -2.77875 0.00148 0.00000 0.02037 0.01997 -2.75878 D100 1.40919 -0.00694 0.00000 -0.01033 -0.01045 1.39874 D101 -0.34171 -0.00251 0.00000 -0.00725 -0.00759 -0.34930 D102 2.42610 0.00596 0.00000 0.02697 0.02705 2.45315 D103 0.33085 -0.00247 0.00000 -0.00374 -0.00337 0.32749 D104 -1.42004 0.00197 0.00000 -0.00066 -0.00051 -1.42055 D105 -1.41321 0.01050 0.00000 0.00942 0.00927 -1.40394 D106 2.77473 0.00207 0.00000 -0.02128 -0.02115 2.75358 D107 1.02383 0.00651 0.00000 -0.01821 -0.01830 1.00553 D108 2.68096 0.00241 0.00000 0.03909 0.03853 2.71949 D109 -1.60672 0.00505 0.00000 0.04239 0.04247 -1.56425 D110 -0.30246 -0.00039 0.00000 0.00797 0.00770 -0.29476 D111 1.69304 0.00225 0.00000 0.01128 0.01164 1.70469 D112 -1.14094 0.00201 0.00000 0.01040 0.01012 -1.13081 D113 0.85457 0.00465 0.00000 0.01370 0.01407 0.86863 D114 2.32619 0.00385 0.00000 0.00609 0.00614 2.33234 D115 0.39044 0.00035 0.00000 -0.01202 -0.01156 0.37888 D116 -1.75337 0.00156 0.00000 -0.01672 -0.01700 -1.77037 D117 -2.07638 0.00044 0.00000 0.00857 0.00860 -2.06779 D118 -0.44818 -0.00008 0.00000 0.00354 0.00356 -0.44462 D119 -2.38394 -0.00358 0.00000 -0.01457 -0.01414 -2.39808 D120 1.75544 -0.00238 0.00000 -0.01928 -0.01958 1.73586 D121 1.43243 -0.00350 0.00000 0.00601 0.00602 1.43844 D122 -0.84711 0.00642 0.00000 0.02804 0.02807 -0.81903 D123 -2.78286 0.00292 0.00000 0.00993 0.01037 -2.77249 D124 1.35651 0.00413 0.00000 0.00523 0.00493 1.36144 D125 1.03350 0.00301 0.00000 0.03052 0.03053 1.06403 D126 1.11708 0.00765 0.00000 0.01291 0.01297 1.13006 D127 -0.81867 0.00415 0.00000 -0.00520 -0.00473 -0.82340 D128 -2.96248 0.00535 0.00000 -0.00990 -0.01017 -2.97265 D129 2.99769 0.00423 0.00000 0.01539 0.01543 3.01312 D130 1.18589 0.00636 0.00000 0.00647 0.00653 1.19242 D131 -0.74987 0.00285 0.00000 -0.01164 -0.01117 -0.76104 D132 -2.89368 0.00406 0.00000 -0.01634 -0.01661 -2.91029 D133 3.06650 0.00294 0.00000 0.00895 0.00899 3.07548 D134 -2.91723 0.00331 0.00000 0.02729 0.02740 -2.88982 D135 -1.10128 0.01097 0.00000 0.06030 0.06065 -1.04063 D136 2.13166 0.00208 0.00000 0.01561 0.01545 2.14711 D137 0.82627 0.00618 0.00000 0.07019 0.07005 0.89632 D138 0.19425 0.00141 0.00000 -0.04550 -0.04536 0.14889 D139 2.01020 0.00907 0.00000 -0.01249 -0.01212 1.99808 D140 -1.04005 0.00018 0.00000 -0.05719 -0.05731 -1.09736 D141 -2.34543 0.00428 0.00000 -0.00260 -0.00272 -2.34815 D142 -0.83580 0.00088 0.00000 -0.01398 -0.01383 -0.84963 D143 0.98015 0.00854 0.00000 0.01903 0.01941 0.99956 D144 -2.07010 -0.00035 0.00000 -0.02566 -0.02578 -2.09588 D145 2.90770 0.00375 0.00000 0.02893 0.02882 2.93651 D146 -0.79786 -0.00028 0.00000 -0.01899 -0.01887 -0.81673 D147 1.01809 0.00738 0.00000 0.01402 0.01437 1.03246 D148 -2.03215 -0.00151 0.00000 -0.03068 -0.03082 -2.06298 D149 2.94564 0.00259 0.00000 0.02391 0.02377 2.96942 D150 2.46869 0.00254 0.00000 0.02771 0.02709 2.49578 D151 0.38716 0.00580 0.00000 0.02764 0.02713 0.41430 D152 0.99647 0.00392 0.00000 0.01770 0.01765 1.01412 D153 -1.08506 0.00718 0.00000 0.01763 0.01769 -1.06737 Item Value Threshold Converged? Maximum Force 0.076404 0.000450 NO RMS Force 0.010493 0.000300 NO Maximum Displacement 0.195617 0.001800 NO RMS Displacement 0.028437 0.001200 NO Predicted change in Energy=-2.779413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515443 -0.540690 2.101607 2 6 0 1.515232 1.415901 3.206440 3 8 0 0.711466 0.279147 2.934021 4 8 0 1.281710 2.194676 4.111886 5 8 0 1.234387 -1.692965 1.826286 6 6 0 5.754455 1.016128 2.090353 7 6 0 5.731979 -0.481980 2.487946 8 1 0 5.406358 1.142649 1.083170 9 1 0 6.772530 1.353117 2.162977 10 1 0 5.921738 -1.098050 1.628390 11 1 0 6.477340 -0.688057 3.234704 12 6 0 4.428373 0.075016 4.355088 13 1 0 4.187399 -0.370428 5.299312 14 6 0 4.741632 1.438831 4.282337 15 1 0 4.879755 2.062653 5.141111 16 6 0 2.727323 0.235651 1.679020 17 1 0 2.921902 0.218469 0.625203 18 6 0 2.665175 1.498383 2.200089 19 1 0 2.502585 2.325890 1.532502 20 6 0 4.420069 -0.699893 3.168670 21 1 0 4.157032 -1.717715 3.377115 22 6 0 4.792533 1.876567 2.994127 23 1 0 5.036935 2.915902 2.861803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.246977 0.000000 3 O 1.418247 1.418612 0.000000 4 O 3.402658 1.216904 2.319870 0.000000 5 O 1.217593 3.413027 2.321584 4.509985 0.000000 6 C 4.515865 4.401872 5.165913 5.047873 5.276357 7 C 4.234606 4.679652 5.097435 5.441191 4.704531 8 H 4.360054 4.441149 5.119892 5.224233 5.098850 9 H 5.588134 5.360218 6.203581 5.886898 6.329534 10 H 4.466545 5.312954 5.545113 6.208032 4.729096 11 H 5.091763 5.389801 5.854160 6.006177 5.521054 12 C 3.733956 3.406428 3.984532 3.801788 4.440962 13 H 4.170570 3.835565 4.254252 4.053734 4.746714 14 C 4.368339 3.401137 4.405117 3.545619 5.304819 15 H 5.228248 3.934622 5.042496 3.744684 6.195275 16 C 1.499980 2.279290 2.374994 3.441862 2.443380 17 H 2.175826 3.174169 3.196928 4.330425 2.818490 18 C 2.342948 1.530331 2.417058 2.460441 3.517327 19 H 3.084739 2.145929 3.059660 2.856742 4.224433 20 C 3.098520 3.593897 3.842827 4.372355 3.596771 21 H 3.160744 4.102169 4.006959 4.910618 3.308707 22 C 4.168819 3.316322 4.382975 3.698169 5.173569 23 H 4.992678 3.843327 5.066297 4.023007 6.064101 6 7 8 9 10 6 C 0.000000 7 C 1.550133 0.000000 8 H 1.073125 2.172290 0.000000 9 H 1.074854 2.134463 1.754054 0.000000 10 H 2.170517 1.074424 2.362967 2.649123 0.000000 11 H 2.176315 1.075024 3.021189 2.324247 1.748437 12 C 2.788048 2.344323 3.577953 3.454557 3.322816 13 H 3.830877 3.209665 4.642318 4.414760 4.124686 14 C 2.451384 2.808939 3.280893 2.936594 3.856404 15 H 3.341771 3.773688 4.194115 3.599350 4.838902 16 C 3.153073 3.193323 2.890487 4.224529 3.462024 17 H 3.287292 3.443396 2.690049 4.298780 3.426168 18 C 3.128621 3.661965 2.981299 4.110091 4.203987 19 H 3.549836 4.384745 3.167627 4.424502 4.839749 20 C 2.426537 1.493981 2.952463 3.280296 2.187693 21 H 3.417809 2.190461 3.873588 4.212478 2.560509 22 C 1.575581 2.588729 2.137095 2.210248 3.462469 23 H 2.172352 3.488332 2.538590 2.437816 4.291387 11 12 13 14 15 11 H 0.000000 12 C 2.456788 0.000000 13 H 3.099568 1.071470 0.000000 14 C 2.938344 1.401219 2.148215 0.000000 15 H 3.708513 2.184555 2.534613 1.070385 0.000000 16 C 4.163654 3.175014 3.950401 3.504617 4.467322 17 H 4.502491 4.025180 4.878071 4.263254 5.256198 18 C 4.514815 3.127117 3.926169 2.941255 3.724564 19 H 5.270678 4.091709 4.929258 3.655379 4.329236 20 C 2.058364 1.417088 2.168483 2.432652 3.425418 21 H 2.542500 2.060082 2.347541 3.335411 4.233815 22 C 3.077945 2.287010 3.275523 1.361503 2.156797 23 H 3.899018 3.266632 4.178891 2.070474 2.438849 16 17 18 19 20 16 C 0.000000 17 H 1.071768 0.000000 18 C 1.367431 2.045569 0.000000 19 H 2.107386 2.332433 1.075581 0.000000 20 C 2.441248 3.091459 2.974933 3.938167 0.000000 21 H 2.956896 3.584324 3.735548 4.742419 1.071727 22 C 2.947407 3.443886 2.301993 2.753561 2.609089 23 H 3.730553 4.092907 2.841209 2.922000 3.680852 21 22 23 21 H 0.000000 22 C 3.670069 0.000000 23 H 4.744490 1.075853 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 -1.863365 -1.068352 -0.093960 2 6 0 -1.591230 1.161954 -0.118054 3 8 0 -2.516538 0.146562 0.235846 4 8 0 -1.676130 2.308381 0.281138 5 8 0 -2.271675 -2.162016 0.252039 6 6 0 2.486166 -0.248967 -0.990191 7 6 0 2.357925 -1.338785 0.104690 8 1 0 2.069384 -0.596021 -1.916173 9 1 0 3.533580 -0.046680 -1.121780 10 1 0 2.418254 -2.317180 -0.335187 11 1 0 3.140052 -1.237259 0.835202 12 6 0 1.270000 0.222443 1.473937 13 1 0 1.067531 0.335438 2.520018 14 6 0 1.701141 1.322065 0.720036 15 1 0 1.966815 2.266924 1.147097 16 6 0 -0.623808 -0.756467 -0.878921 17 1 0 -0.519259 -1.316156 -1.786943 18 6 0 -0.525548 0.595491 -1.058987 19 1 0 -0.665322 0.997135 -2.046925 20 6 0 1.092121 -1.030272 0.835812 21 1 0 0.754052 -1.771122 1.532554 22 6 0 1.685914 1.055367 -0.615003 23 1 0 2.013764 1.854646 -1.256194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591740 0.7197196 0.5696129 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.6189917482 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.492339723 A.U. after 15 cycles Convg = 0.5803D-08 -V/T = 2.0027 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 0.000870151 -0.056742157 -0.004679498 2 6 -0.001121501 0.048334554 0.052542263 3 8 0.042482584 0.006196101 -0.005698447 4 8 -0.001328046 -0.035556282 -0.037281431 5 8 0.000806355 0.049464241 0.011098848 6 6 -0.027955884 -0.006359292 -0.007607273 7 6 -0.005339039 0.017744165 -0.027901190 8 1 0.003717692 -0.003277995 -0.009880567 9 1 -0.000175588 0.014077052 0.003454193 10 1 -0.003005166 -0.003876614 -0.003756217 11 1 0.007889350 -0.000816641 -0.002349233 12 6 -0.008861519 0.017834302 0.005462770 13 1 -0.008596907 -0.000447542 -0.000943569 14 6 -0.017710307 -0.050885338 0.021701670 15 1 -0.012723363 0.001225600 0.000687008 16 6 0.003006785 -0.015283392 -0.005682965 17 1 0.015934497 -0.022772738 0.001668084 18 6 -0.007970424 0.016182456 0.015793357 19 1 0.019181578 0.007779861 0.004010731 20 6 -0.007795474 -0.016063275 0.039558452 21 1 -0.009237657 -0.004943419 -0.012876536 22 6 0.031162575 0.033350721 -0.032391249 23 1 -0.013230694 0.004835633 -0.004929201 ------------------------------------------------------------------- Cartesian Forces: Max 0.056742157 RMS 0.020679243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050239408 RMS 0.007746994 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 --- -0.02885 -0.00416 -0.00027 0.00194 0.00387 Eigenvalues --- 0.00478 0.00569 0.00827 0.00998 0.01084 Eigenvalues --- 0.01209 0.01275 0.01303 0.01610 0.01684 Eigenvalues --- 0.01903 0.02249 0.02518 0.02858 0.02939 Eigenvalues --- 0.03178 0.03246 0.03501 0.03640 0.03866 Eigenvalues --- 0.04120 0.04747 0.04862 0.05394 0.06034 Eigenvalues --- 0.07177 0.08026 0.08865 0.09892 0.11974 Eigenvalues --- 0.12578 0.12857 0.13687 0.14117 0.16878 Eigenvalues --- 0.19838 0.20137 0.21454 0.24589 0.26230 Eigenvalues --- 0.26512 0.26973 0.28107 0.28575 0.29366 Eigenvalues --- 0.29732 0.32050 0.34140 0.35956 0.39491 Eigenvalues --- 0.39646 0.40412 0.40548 0.40589 0.40793 Eigenvalues --- 0.54149 0.63599 0.65011 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 -0.34885 -0.33803 -0.26036 -0.25469 -0.24885 R25 R30 R24 D138 D139 1 -0.24042 -0.22980 -0.21748 0.17123 0.12836 RFO step: Lambda0=5.625865847D-03 Lambda=-6.65551654D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.03025442 RMS(Int)= 0.00064953 Iteration 2 RMS(Cart)= 0.00066276 RMS(Int)= 0.00034111 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00034111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68010 -0.01019 0.00000 -0.00684 -0.00678 2.67332 R2 2.30092 -0.04951 0.00000 -0.01671 -0.01671 2.28421 R3 2.83455 -0.01355 0.00000 -0.01672 -0.01651 2.81804 R4 2.68079 -0.01531 0.00000 -0.02200 -0.02218 2.65861 R5 2.29962 -0.05024 0.00000 -0.01691 -0.01691 2.28271 R6 2.89191 -0.00839 0.00000 -0.00816 -0.00833 2.88358 R7 2.92933 0.00369 0.00000 0.00378 0.00400 2.93333 R8 2.02791 0.00072 0.00000 0.00300 0.00306 2.03098 R9 2.03118 0.00448 0.00000 0.00371 0.00371 2.03489 R10 2.97742 -0.00108 0.00000 -0.01436 -0.01493 2.96249 R11 2.03037 0.00470 0.00000 0.00288 0.00288 2.03325 R12 2.03150 0.00399 0.00000 0.00432 0.00432 2.03582 R13 2.82321 0.01708 0.00000 0.01119 0.01187 2.83509 R14 5.46223 -0.00498 0.00000 -0.03142 -0.03129 5.43093 R15 2.02478 0.00129 0.00000 0.00081 0.00081 2.02559 R16 2.64792 -0.01395 0.00000 0.00113 0.00143 2.64935 R17 2.67791 0.00520 0.00000 -0.02946 -0.02929 2.64862 R18 2.02273 -0.00038 0.00000 0.00052 0.00052 2.02326 R19 2.57287 0.03394 0.00000 0.01320 0.01346 2.58633 R20 2.02535 0.00408 0.00000 0.00077 0.00086 2.02620 R21 2.58407 0.02463 0.00000 0.00812 0.00836 2.59243 R22 4.61329 -0.01088 0.00000 0.10639 0.10623 4.71952 R23 5.58772 -0.00627 0.00000 0.08650 0.08662 5.67435 R24 5.56979 0.00203 0.00000 0.01285 0.01241 5.58220 R25 5.84201 -0.00567 0.00000 0.10294 0.10291 5.94492 R26 2.03255 0.00715 0.00000 0.00267 0.00236 2.03491 R27 5.62181 0.00432 0.00000 0.05610 0.05560 5.67740 R28 4.35014 -0.01402 0.00000 -0.06454 -0.06429 4.28585 R29 5.36911 -0.00968 0.00000 -0.06869 -0.06849 5.30061 R30 5.20348 -0.01373 0.00000 -0.09074 -0.09070 5.11278 R31 2.02527 0.00364 0.00000 0.00111 0.00119 2.02646 R32 2.03307 0.00709 0.00000 0.00336 0.00317 2.03623 A1 2.15187 -0.00309 0.00000 -0.00830 -0.00850 2.14337 A2 1.90093 -0.01487 0.00000 -0.01410 -0.01370 1.88723 A3 2.23013 0.01795 0.00000 0.02246 0.02226 2.25240 A4 2.14953 -0.00407 0.00000 -0.00184 -0.00178 2.14776 A5 1.92054 -0.01614 0.00000 -0.01556 -0.01572 1.90482 A6 2.21305 0.02024 0.00000 0.01749 0.01756 2.23060 A7 1.82837 0.02800 0.00000 0.02615 0.02614 1.85451 A8 1.92833 -0.00339 0.00000 -0.00362 -0.00340 1.92493 A9 1.87486 0.00323 0.00000 0.00439 0.00468 1.87954 A10 1.95175 0.00176 0.00000 0.00477 0.00400 1.95575 A11 1.91101 -0.00095 0.00000 -0.00569 -0.00572 1.90530 A12 1.85037 0.00579 0.00000 0.01566 0.01582 1.86618 A13 1.94797 -0.00667 0.00000 -0.01597 -0.01587 1.93210 A14 1.92452 0.00079 0.00000 0.00106 0.00119 1.92571 A15 1.93197 -0.00370 0.00000 -0.00963 -0.00989 1.92208 A16 1.84478 0.00320 0.00000 0.01868 0.01894 1.86371 A17 1.90007 0.00003 0.00000 0.00021 0.00021 1.90027 A18 2.02192 0.00065 0.00000 -0.00533 -0.00574 2.01618 A19 1.83835 -0.00129 0.00000 -0.00560 -0.00538 1.83297 A20 1.64103 -0.00470 0.00000 0.00246 0.00232 1.64335 A21 2.09516 0.00056 0.00000 -0.00237 -0.00223 2.09294 A22 2.10498 -0.00360 0.00000 0.00078 0.00094 2.10592 A23 2.08297 0.00304 0.00000 0.00144 0.00106 2.08403 A24 2.15848 -0.00368 0.00000 -0.01458 -0.01454 2.14394 A25 1.95025 0.00474 0.00000 0.02598 0.02582 1.97606 A26 2.17355 -0.00108 0.00000 -0.01208 -0.01207 2.16148 A27 1.99917 0.00077 0.00000 0.01674 0.01638 2.01555 A28 1.91120 0.00070 0.00000 0.00119 0.00043 1.91162 A29 1.76192 -0.00783 0.00000 -0.03247 -0.03243 1.72949 A30 1.45750 -0.00782 0.00000 -0.02034 -0.02010 1.43740 A31 2.38700 -0.00356 0.00000 -0.04154 -0.04149 2.34551 A32 1.19617 -0.00037 0.00000 0.01520 0.01565 1.21182 A33 1.40089 -0.00323 0.00000 -0.02732 -0.02719 1.37370 A34 1.16295 0.00796 0.00000 0.00970 0.00946 1.17242 A35 1.44802 0.00826 0.00000 0.00292 0.00268 1.45070 A36 0.74933 0.00171 0.00000 0.00347 0.00340 0.75273 A37 1.97984 0.00412 0.00000 0.02451 0.02445 2.00429 A38 2.05589 -0.00185 0.00000 -0.01557 -0.01540 2.04050 A39 1.89698 0.00281 0.00000 0.02494 0.02509 1.92207 A40 1.99673 0.00117 0.00000 -0.01596 -0.01621 1.98052 A41 0.99469 0.00500 0.00000 0.00368 0.00332 0.99800 A42 1.34154 0.00610 0.00000 0.00013 -0.00022 1.34132 A43 1.80798 0.00205 0.00000 0.00739 0.00775 1.81573 A44 1.91350 0.00328 0.00000 0.02010 0.01923 1.93273 A45 1.76128 -0.00546 0.00000 -0.02455 -0.02469 1.73659 A46 2.06741 -0.00467 0.00000 -0.04754 -0.04773 2.01968 A47 2.09556 -0.00510 0.00000 -0.05082 -0.05086 2.04471 A48 2.07237 0.00267 0.00000 0.00343 0.00364 2.07601 A49 2.10775 0.00147 0.00000 0.04003 0.04006 2.14781 A50 2.60559 0.00204 0.00000 0.00036 -0.00014 2.60545 A51 1.45745 -0.00477 0.00000 -0.02531 -0.02526 1.43219 A52 1.00504 0.00491 0.00000 0.00911 0.00881 1.01386 A53 1.36986 0.00712 0.00000 0.01594 0.01564 1.38549 A54 1.87189 0.00723 0.00000 0.03634 0.03486 1.90675 A55 1.84934 -0.01109 0.00000 -0.04547 -0.04499 1.80435 A56 1.57814 -0.01058 0.00000 -0.03364 -0.03316 1.54499 A57 1.83576 -0.01080 0.00000 -0.05199 -0.05152 1.78424 A58 2.02937 0.00377 0.00000 0.02194 0.02032 2.04969 A59 1.88113 -0.00203 0.00000 -0.03604 -0.03572 1.84541 A60 2.12847 0.00035 0.00000 -0.03056 -0.03069 2.09778 A61 1.44241 -0.00563 0.00000 -0.02884 -0.02822 1.41419 A62 1.93685 0.00012 0.00000 0.02398 0.02317 1.96002 A63 0.68684 0.00573 0.00000 -0.00328 -0.00325 0.68359 A64 1.89991 -0.00162 0.00000 -0.02326 -0.02291 1.87700 A65 2.23994 0.00497 0.00000 0.00152 0.00144 2.24138 A66 1.97141 0.00355 0.00000 0.01846 0.01762 1.98903 A67 1.43821 -0.00524 0.00000 -0.01071 -0.01056 1.42765 A68 1.85108 -0.00163 0.00000 -0.01729 -0.01740 1.83368 A69 1.86749 -0.00201 0.00000 -0.01744 -0.01766 1.84983 A70 1.89476 0.00111 0.00000 0.00939 0.00927 1.90403 A71 1.78952 -0.01364 0.00000 -0.02782 -0.02758 1.76194 A72 1.81213 -0.01232 0.00000 -0.02558 -0.02507 1.78705 A73 2.12188 -0.00886 0.00000 -0.01685 -0.01618 2.10570 A74 2.02135 0.00844 0.00000 0.01593 0.01552 2.03687 A75 0.75436 0.00683 0.00000 0.00678 0.00668 0.76104 A76 2.26807 0.00349 0.00000 -0.00534 -0.00545 2.26262 A77 1.53678 -0.00321 0.00000 -0.01551 -0.01547 1.52131 A78 3.19534 0.00041 0.00000 0.03195 0.03204 3.22738 A79 3.40522 -0.00134 0.00000 -0.00072 0.00012 3.40534 D1 2.94484 -0.00230 0.00000 0.00471 0.00454 2.94938 D2 -0.17404 -0.00264 0.00000 0.00145 0.00135 -0.17269 D3 -2.27120 -0.00652 0.00000 -0.04188 -0.04205 -2.31325 D4 -0.02451 0.00038 0.00000 0.00649 0.00653 -0.01798 D5 1.78219 -0.00285 0.00000 -0.02927 -0.02907 1.75312 D6 1.95873 -0.00099 0.00000 -0.01726 -0.01735 1.94139 D7 0.86021 -0.00338 0.00000 -0.01986 -0.02004 0.84017 D8 0.89442 -0.00649 0.00000 -0.04478 -0.04494 0.84948 D9 3.14111 0.00040 0.00000 0.00360 0.00364 -3.13843 D10 -1.33538 -0.00283 0.00000 -0.03216 -0.03195 -1.36734 D11 -1.15884 -0.00097 0.00000 -0.02015 -0.02023 -1.17907 D12 -2.25736 -0.00336 0.00000 -0.02275 -0.02293 -2.28029 D13 -2.85319 0.00522 0.00000 -0.00262 -0.00256 -2.85575 D14 0.29933 0.00239 0.00000 -0.01077 -0.01064 0.28869 D15 -0.31616 0.00255 0.00000 0.01799 0.01774 -0.29842 D16 1.91252 0.00899 0.00000 0.03853 0.03894 1.95146 D17 -1.28479 0.00771 0.00000 -0.00184 -0.00163 -1.28642 D18 -2.31290 0.00445 0.00000 -0.00440 -0.00415 -2.31705 D19 -2.73203 0.00312 0.00000 -0.00041 -0.00074 -2.73277 D20 2.83686 -0.00020 0.00000 0.00963 0.00933 2.84619 D21 -1.21765 0.00624 0.00000 0.03017 0.03053 -1.18711 D22 1.86823 0.00496 0.00000 -0.01020 -0.01003 1.85819 D23 0.84012 0.00170 0.00000 -0.01276 -0.01256 0.82756 D24 0.42099 0.00037 0.00000 -0.00877 -0.00915 0.41184 D25 0.55429 -0.00540 0.00000 -0.02107 -0.02079 0.53350 D26 2.65790 -0.00726 0.00000 -0.02639 -0.02616 2.63173 D27 -1.64328 -0.00880 0.00000 -0.02748 -0.02711 -1.67039 D28 -1.52926 -0.00427 0.00000 -0.01478 -0.01475 -1.54401 D29 0.57435 -0.00613 0.00000 -0.02010 -0.02013 0.55422 D30 2.55636 -0.00767 0.00000 -0.02119 -0.02108 2.53528 D31 2.61092 0.00075 0.00000 -0.00083 -0.00063 2.61030 D32 -1.56866 -0.00111 0.00000 -0.00615 -0.00600 -1.57466 D33 0.41335 -0.00265 0.00000 -0.00724 -0.00695 0.40640 D34 1.13539 -0.00022 0.00000 0.01223 0.01180 1.14720 D35 -3.08624 0.00113 0.00000 0.01195 0.01201 -3.07423 D36 -0.98247 -0.00397 0.00000 -0.00107 -0.00089 -0.98336 D37 0.61347 -0.01425 0.00000 -0.05265 -0.05275 0.56072 D38 -1.13957 0.00291 0.00000 -0.01698 -0.01702 -1.15659 D39 -1.36013 -0.00035 0.00000 -0.02117 -0.02120 -1.38132 D40 -1.76703 -0.00309 0.00000 -0.02910 -0.02917 -1.79620 D41 2.88016 0.00081 0.00000 -0.00883 -0.00871 2.87145 D42 2.71621 -0.01371 0.00000 -0.04442 -0.04440 2.67181 D43 0.96316 0.00345 0.00000 -0.00875 -0.00866 0.95450 D44 0.74261 0.00019 0.00000 -0.01294 -0.01284 0.72977 D45 0.33570 -0.00255 0.00000 -0.02087 -0.02081 0.31489 D46 -1.30029 0.00135 0.00000 -0.00060 -0.00035 -1.30064 D47 -1.48736 -0.01497 0.00000 -0.05046 -0.05047 -1.53783 D48 3.04278 0.00220 0.00000 -0.01479 -0.01473 3.02804 D49 2.82222 -0.00107 0.00000 -0.01898 -0.01891 2.80331 D50 2.41532 -0.00381 0.00000 -0.02690 -0.02688 2.38843 D51 0.77933 0.00009 0.00000 -0.00664 -0.00643 0.77290 D52 -1.12783 0.00791 0.00000 0.04218 0.04342 -1.08441 D53 0.87794 0.00363 0.00000 -0.00394 -0.00358 0.87436 D54 1.03305 0.00584 0.00000 0.00464 0.00472 1.03778 D55 0.38829 0.00048 0.00000 0.00496 0.00461 0.39290 D56 2.97649 -0.00087 0.00000 -0.03523 -0.03548 2.94102 D57 3.01890 0.00407 0.00000 0.03018 0.03128 3.05018 D58 -1.25851 -0.00021 0.00000 -0.01594 -0.01572 -1.27423 D59 -1.10339 0.00200 0.00000 -0.00735 -0.00742 -1.11081 D60 -1.74816 -0.00336 0.00000 -0.00703 -0.00753 -1.75569 D61 0.84004 -0.00472 0.00000 -0.04722 -0.04762 0.79243 D62 0.91832 0.00457 0.00000 0.03717 0.03827 0.95658 D63 2.92409 0.00029 0.00000 -0.00895 -0.00873 2.91536 D64 3.07921 0.00250 0.00000 -0.00037 -0.00043 3.07877 D65 2.43444 -0.00286 0.00000 -0.00005 -0.00054 2.43389 D66 -1.26054 -0.00421 0.00000 -0.04024 -0.04063 -1.30117 D67 -2.84469 0.00500 0.00000 0.01655 0.01611 -2.82858 D68 1.34286 -0.00171 0.00000 -0.02042 -0.02052 1.32235 D69 -0.47348 -0.00080 0.00000 -0.00766 -0.00752 -0.48101 D70 -0.68750 -0.00156 0.00000 -0.00919 -0.00907 -0.69657 D71 0.67835 -0.00128 0.00000 -0.01180 -0.01192 0.66642 D72 0.14057 -0.00227 0.00000 0.00407 0.00433 0.14490 D73 -2.95710 -0.00173 0.00000 0.02092 0.02090 -2.93621 D74 -3.01295 -0.00244 0.00000 -0.00971 -0.00945 -3.02241 D75 0.17256 -0.00191 0.00000 0.00714 0.00712 0.17967 D76 -2.23807 -0.01208 0.00000 -0.07224 -0.07298 -2.31105 D77 2.06068 -0.00181 0.00000 -0.02012 -0.02018 2.04050 D78 2.27015 -0.00396 0.00000 -0.04169 -0.04122 2.22893 D79 2.23566 0.00129 0.00000 -0.00732 -0.00720 2.22847 D80 -0.00432 -0.00192 0.00000 -0.00113 -0.00070 -0.00502 D81 0.91553 -0.01193 0.00000 -0.05836 -0.05907 0.85645 D82 -1.06891 -0.00166 0.00000 -0.00624 -0.00628 -1.07519 D83 -0.85944 -0.00381 0.00000 -0.02781 -0.02731 -0.88676 D84 -0.89393 0.00144 0.00000 0.00656 0.00671 -0.88722 D85 -3.13391 -0.00177 0.00000 0.01274 0.01321 -3.12070 D86 -0.93237 0.01041 0.00000 0.04187 0.04264 -0.88973 D87 0.58547 -0.00030 0.00000 0.02227 0.02253 0.60800 D88 1.06485 0.00301 0.00000 0.01524 0.01554 1.08039 D89 1.32379 0.00199 0.00000 0.01777 0.01799 1.34178 D90 -3.13286 -0.00177 0.00000 -0.00212 -0.00187 -3.13473 D91 2.25359 0.01102 0.00000 0.05895 0.05946 2.31305 D92 -2.51175 0.00032 0.00000 0.03935 0.03935 -2.47241 D93 -2.03238 0.00363 0.00000 0.03233 0.03236 -2.00001 D94 -1.77343 0.00261 0.00000 0.03485 0.03482 -1.73862 D95 0.05310 -0.00115 0.00000 0.01496 0.01495 0.06805 D96 0.19585 0.00066 0.00000 -0.01211 -0.01218 0.18367 D97 -1.92982 -0.00691 0.00000 -0.04626 -0.04607 -1.97588 D98 2.60533 -0.00336 0.00000 -0.04133 -0.04130 2.56403 D99 -2.75878 0.00155 0.00000 0.02278 0.02241 -2.73637 D100 1.39874 -0.00602 0.00000 -0.01137 -0.01148 1.38726 D101 -0.34930 -0.00247 0.00000 -0.00644 -0.00671 -0.35601 D102 2.45315 0.00565 0.00000 0.03159 0.03174 2.48489 D103 0.32749 -0.00191 0.00000 -0.00256 -0.00215 0.32534 D104 -1.42055 0.00164 0.00000 0.00237 0.00261 -1.41794 D105 -1.40394 0.00896 0.00000 0.01676 0.01664 -1.38730 D106 2.75358 0.00139 0.00000 -0.01739 -0.01725 2.73633 D107 1.00553 0.00494 0.00000 -0.01246 -0.01248 0.99305 D108 2.71949 0.00253 0.00000 0.03895 0.03835 2.75784 D109 -1.56425 0.00452 0.00000 0.04204 0.04213 -1.52211 D110 -0.29476 -0.00007 0.00000 0.00869 0.00842 -0.28634 D111 1.70469 0.00192 0.00000 0.01178 0.01221 1.71690 D112 -1.13081 0.00172 0.00000 0.00924 0.00895 -1.12186 D113 0.86863 0.00371 0.00000 0.01233 0.01274 0.88137 D114 2.33234 0.00275 0.00000 0.00435 0.00429 2.33662 D115 0.37888 -0.00065 0.00000 -0.01411 -0.01375 0.36513 D116 -1.77037 0.00042 0.00000 -0.01687 -0.01726 -1.78763 D117 -2.06779 0.00027 0.00000 0.00700 0.00696 -2.06083 D118 -0.44462 -0.00008 0.00000 0.00338 0.00339 -0.44123 D119 -2.39808 -0.00348 0.00000 -0.01508 -0.01465 -2.41273 D120 1.73586 -0.00241 0.00000 -0.01785 -0.01816 1.71769 D121 1.43844 -0.00256 0.00000 0.00603 0.00606 1.44450 D122 -0.81903 0.00576 0.00000 0.02549 0.02544 -0.79360 D123 -2.77249 0.00236 0.00000 0.00703 0.00740 -2.76509 D124 1.36144 0.00342 0.00000 0.00426 0.00389 1.36533 D125 1.06403 0.00328 0.00000 0.02814 0.02811 1.09214 D126 1.13006 0.00620 0.00000 0.01274 0.01278 1.14284 D127 -0.82340 0.00280 0.00000 -0.00572 -0.00526 -0.82865 D128 -2.97265 0.00386 0.00000 -0.00848 -0.00876 -2.98142 D129 3.01312 0.00372 0.00000 0.01539 0.01546 3.02858 D130 1.19242 0.00513 0.00000 0.00656 0.00660 1.19903 D131 -0.76104 0.00172 0.00000 -0.01190 -0.01144 -0.77247 D132 -2.91029 0.00279 0.00000 -0.01466 -0.01495 -2.92523 D133 3.07548 0.00264 0.00000 0.00921 0.00928 3.08476 D134 -2.88982 0.00295 0.00000 0.02890 0.02893 -2.86089 D135 -1.04063 0.00968 0.00000 0.06248 0.06287 -0.97776 D136 2.14711 0.00232 0.00000 0.01753 0.01735 2.16447 D137 0.89632 0.00615 0.00000 0.07056 0.07046 0.96678 D138 0.14889 0.00035 0.00000 -0.04516 -0.04511 0.10378 D139 1.99808 0.00708 0.00000 -0.01158 -0.01118 1.98691 D140 -1.09736 -0.00028 0.00000 -0.05653 -0.05669 -1.15405 D141 -2.34815 0.00355 0.00000 -0.00350 -0.00358 -2.35173 D142 -0.84963 0.00023 0.00000 -0.01353 -0.01348 -0.86311 D143 0.99956 0.00696 0.00000 0.02005 0.02046 1.02002 D144 -2.09588 -0.00040 0.00000 -0.02490 -0.02505 -2.12093 D145 2.93651 0.00344 0.00000 0.02813 0.02806 2.96457 D146 -0.81673 -0.00082 0.00000 -0.01842 -0.01843 -0.83516 D147 1.03246 0.00591 0.00000 0.01516 0.01551 1.04797 D148 -2.06298 -0.00145 0.00000 -0.02979 -0.03001 -2.09298 D149 2.96942 0.00239 0.00000 0.02324 0.02310 2.99252 D150 2.49578 0.00210 0.00000 0.02174 0.02111 2.51689 D151 0.41430 0.00457 0.00000 0.02049 0.02000 0.43430 D152 1.01412 0.00319 0.00000 0.01625 0.01623 1.03035 D153 -1.06737 0.00567 0.00000 0.01500 0.01512 -1.05225 Item Value Threshold Converged? Maximum Force 0.050239 0.000450 NO RMS Force 0.007747 0.000300 NO Maximum Displacement 0.213233 0.001800 NO RMS Displacement 0.030296 0.001200 NO Predicted change in Energy=-2.272046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535646 -0.535429 2.120886 2 6 0 1.583291 1.434346 3.222021 3 8 0 0.783812 0.302894 2.977167 4 8 0 1.373147 2.206289 4.127065 5 8 0 1.216418 -1.674863 1.874186 6 6 0 5.734305 1.028033 2.081400 7 6 0 5.735657 -0.472294 2.479513 8 1 0 5.388607 1.145083 1.070522 9 1 0 6.747302 1.386290 2.152312 10 1 0 5.920382 -1.087929 1.616648 11 1 0 6.502262 -0.660608 3.212626 12 6 0 4.390546 0.050700 4.355366 13 1 0 4.105718 -0.381862 5.293838 14 6 0 4.685346 1.419083 4.276927 15 1 0 4.766917 2.045897 5.141085 16 6 0 2.727699 0.228626 1.652871 17 1 0 2.918839 0.185071 0.598723 18 6 0 2.697558 1.494294 2.181223 19 1 0 2.556577 2.332062 1.519536 20 6 0 4.442227 -0.732086 3.193891 21 1 0 4.177207 -1.754372 3.380024 22 6 0 4.781098 1.877586 2.990949 23 1 0 5.012789 2.922391 2.865375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.257162 0.000000 3 O 1.414658 1.406878 0.000000 4 O 3.401202 1.207957 2.300542 0.000000 5 O 1.208751 3.408583 2.305480 4.490364 0.000000 6 C 4.480480 4.324006 5.082874 4.959106 5.268765 7 C 4.215767 4.629119 5.036799 5.377800 4.715519 8 H 4.332746 4.380988 5.054574 5.156795 5.099523 9 H 5.554759 5.273860 6.116972 5.783908 6.327614 10 H 4.448081 5.267775 5.492700 6.150724 4.747431 11 H 5.086731 5.346513 5.803831 5.946690 5.546195 12 C 3.672452 3.328608 3.869311 3.715291 4.382797 13 H 4.086132 3.735462 4.107422 3.940410 4.659820 14 C 4.288267 3.276554 4.261129 3.407758 5.232507 15 H 5.121128 3.767264 4.856514 3.545651 6.092842 16 C 1.491244 2.285972 2.353291 3.444938 2.440538 17 H 2.179294 3.197823 3.198315 4.350136 2.825668 18 C 2.339541 1.525925 2.390687 2.459126 3.511638 19 H 3.102648 2.156765 3.063480 2.866275 4.239959 20 C 3.104549 3.587163 3.808169 4.350185 3.610581 21 H 3.170030 4.113550 3.988705 4.909955 3.322671 22 C 4.136739 3.236638 4.296294 3.607345 5.154997 23 H 4.959970 3.755387 4.975792 3.918119 6.043975 6 7 8 9 10 6 C 0.000000 7 C 1.552249 0.000000 8 H 1.074747 2.172925 0.000000 9 H 1.076820 2.141220 1.753426 0.000000 10 H 2.174377 1.075948 2.359530 2.663173 0.000000 11 H 2.172772 1.077312 3.014856 2.318211 1.751665 12 C 2.816343 2.366785 3.603332 3.491639 3.337282 13 H 3.867798 3.253507 4.670520 4.469174 4.160921 14 C 2.464463 2.812679 3.294038 2.960866 3.858434 15 H 3.366535 3.789948 4.215144 3.645513 4.855203 16 C 3.140440 3.197254 2.873926 4.212699 3.453672 17 H 3.291772 3.450212 2.691463 4.302755 3.415547 18 C 3.073954 3.631321 2.932124 4.051288 4.168119 19 H 3.480536 4.346552 3.103373 4.342472 4.798015 20 C 2.450535 1.500264 2.987992 3.299360 2.190722 21 H 3.442783 2.209844 3.899760 4.239861 2.567547 22 C 1.567681 2.587409 2.143284 2.193318 3.461351 23 H 2.173429 3.492179 2.553734 2.424170 4.297174 11 12 13 14 15 11 H 0.000000 12 C 2.504228 0.000000 13 H 3.186309 1.071899 0.000000 14 C 2.959567 1.401974 2.147901 0.000000 15 H 3.749072 2.177112 2.520819 1.070662 0.000000 16 C 4.179820 3.178081 3.940593 3.483567 4.430409 17 H 4.515372 4.036873 4.875879 4.262924 5.245104 18 C 4.492568 3.110799 3.897596 2.889452 3.653395 19 H 5.233646 4.075535 4.900059 3.601165 4.252424 20 C 2.061360 1.401588 2.155382 2.420662 3.407958 21 H 2.574922 2.062788 2.356179 3.336684 4.229791 22 C 3.074732 2.313369 3.296140 1.368625 2.156760 23 H 3.895766 3.294520 4.199797 2.087973 2.451030 16 17 18 19 20 16 C 0.000000 17 H 1.072221 0.000000 18 C 1.371853 2.065753 0.000000 19 H 2.114593 2.364043 1.076828 0.000000 20 C 2.497462 3.145916 3.004353 3.968393 0.000000 21 H 3.002734 3.616706 3.765676 4.773552 1.072357 22 C 2.953975 3.472083 2.267975 2.705568 2.639395 23 H 3.734725 4.124955 2.804963 2.862297 3.713309 21 22 23 21 H 0.000000 22 C 3.702321 0.000000 23 H 4.778616 1.077528 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 -1.851709 -1.062479 -0.105740 2 6 0 -1.533968 1.172107 -0.126854 3 8 0 -2.453837 0.171260 0.235707 4 8 0 -1.601086 2.307456 0.280133 5 8 0 -2.295775 -2.128747 0.250569 6 6 0 2.462137 -0.235986 -0.990244 7 6 0 2.350178 -1.336096 0.099113 8 1 0 2.054400 -0.589113 -1.919831 9 1 0 3.507146 -0.013501 -1.124403 10 1 0 2.410138 -2.312782 -0.348273 11 1 0 3.148098 -1.231185 0.815297 12 6 0 1.205484 0.196538 1.492806 13 1 0 0.951825 0.317456 2.527215 14 6 0 1.622776 1.303955 0.741124 15 1 0 1.828309 2.258971 1.179321 16 6 0 -0.630642 -0.775423 -0.912217 17 1 0 -0.524072 -1.352822 -1.809385 18 6 0 -0.500215 0.579835 -1.080276 19 1 0 -0.609817 0.995515 -2.067574 20 6 0 1.095056 -1.054890 0.871370 21 1 0 0.748413 -1.814310 1.544474 22 6 0 1.665187 1.057729 -0.604502 23 1 0 1.985434 1.870280 -1.235587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553770 0.7361538 0.5832713 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.2569935762 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.514889945 A.U. after 15 cycles Convg = 0.4846D-08 -V/T = 2.0026 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 0.002267505 -0.041305200 0.000254540 2 6 0.002742930 0.035001062 0.038934783 3 8 0.031700826 0.002723382 -0.002716440 4 8 -0.002689231 -0.024028767 -0.026660445 5 8 0.000331560 0.035069826 0.005915836 6 6 -0.024989799 -0.006671778 -0.006781086 7 6 -0.007150951 0.015878375 -0.022896920 8 1 0.002961947 -0.002221242 -0.008097609 9 1 -0.000726670 0.011169031 0.002722630 10 1 -0.002986126 -0.003094166 -0.002483093 11 1 0.006339643 -0.001033906 -0.002637603 12 6 -0.007584099 0.013835524 0.004015197 13 1 -0.008152670 0.000131362 -0.001426250 14 6 -0.013332366 -0.038505464 0.012910011 15 1 -0.012410368 0.001325271 -0.000138018 16 6 0.000834681 -0.005049572 -0.005415098 17 1 0.014798447 -0.020383815 0.003140523 18 6 -0.007306955 0.010770424 0.009380280 19 1 0.019402905 0.006391302 0.005075333 20 6 -0.001683193 -0.014007811 0.034882551 21 1 -0.007357674 -0.003736747 -0.012818159 22 6 0.027616601 0.024873783 -0.022294723 23 1 -0.012626944 0.002869125 -0.002866239 ------------------------------------------------------------------- Cartesian Forces: Max 0.041305200 RMS 0.015828199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034862641 RMS 0.005861685 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 --- -0.02867 -0.00263 0.00058 0.00199 0.00382 Eigenvalues --- 0.00489 0.00569 0.00835 0.00999 0.01110 Eigenvalues --- 0.01210 0.01273 0.01304 0.01609 0.01683 Eigenvalues --- 0.01893 0.02246 0.02517 0.02861 0.02931 Eigenvalues --- 0.03173 0.03229 0.03499 0.03632 0.03851 Eigenvalues --- 0.04105 0.04725 0.04849 0.05384 0.06023 Eigenvalues --- 0.07173 0.08006 0.08849 0.09868 0.11964 Eigenvalues --- 0.12566 0.12854 0.13652 0.14087 0.16871 Eigenvalues --- 0.19817 0.20121 0.21445 0.24579 0.26225 Eigenvalues --- 0.26523 0.26964 0.28086 0.28562 0.29356 Eigenvalues --- 0.29715 0.32023 0.34121 0.35934 0.39440 Eigenvalues --- 0.39643 0.40411 0.40541 0.40589 0.40791 Eigenvalues --- 0.54091 0.63597 0.65008 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 -0.35816 -0.33056 -0.26603 -0.25014 -0.24641 R30 R25 R24 D138 D139 1 -0.23613 -0.23315 -0.21680 0.16590 0.12568 RFO step: Lambda0=3.351727746D-03 Lambda=-5.24511751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.03048007 RMS(Int)= 0.00064788 Iteration 2 RMS(Cart)= 0.00065962 RMS(Int)= 0.00034418 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00034418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67332 -0.00699 0.00000 -0.00339 -0.00325 2.67006 R2 2.28421 -0.03435 0.00000 -0.01405 -0.01405 2.27016 R3 2.81804 -0.00937 0.00000 -0.01487 -0.01467 2.80337 R4 2.65861 -0.01077 0.00000 -0.01859 -0.01873 2.63989 R5 2.28271 -0.03486 0.00000 -0.01438 -0.01438 2.26832 R6 2.88358 -0.00597 0.00000 -0.00604 -0.00622 2.87736 R7 2.93333 0.00257 0.00000 0.00260 0.00291 2.93623 R8 2.03098 0.00053 0.00000 0.00337 0.00355 2.03452 R9 2.03489 0.00321 0.00000 0.00339 0.00339 2.03828 R10 2.96249 -0.00113 0.00000 -0.01330 -0.01378 2.94871 R11 2.03325 0.00325 0.00000 0.00226 0.00226 2.03551 R12 2.03582 0.00290 0.00000 0.00403 0.00403 2.03986 R13 2.83509 0.01233 0.00000 0.00864 0.00932 2.84441 R14 5.43093 -0.00528 0.00000 -0.07515 -0.07523 5.35570 R15 2.02559 0.00086 0.00000 0.00045 0.00045 2.02604 R16 2.64935 -0.01032 0.00000 -0.00055 -0.00031 2.64904 R17 2.64862 0.00407 0.00000 -0.02343 -0.02325 2.62537 R18 2.02326 -0.00028 0.00000 0.00045 0.00045 2.02371 R19 2.58633 0.02341 0.00000 0.01037 0.01051 2.59684 R20 2.02620 0.00305 0.00000 -0.00035 -0.00029 2.02591 R21 2.59243 0.01746 0.00000 0.00514 0.00558 2.59800 R22 4.71952 -0.00863 0.00000 0.09072 0.09065 4.81017 R23 5.67435 -0.00523 0.00000 0.08157 0.08159 5.75594 R24 5.58220 0.00066 0.00000 -0.01739 -0.01795 5.56425 R25 5.94492 -0.00536 0.00000 0.09686 0.09704 6.04196 R26 2.03491 0.00504 0.00000 0.00059 0.00021 2.03513 R27 5.67740 0.00250 0.00000 0.02797 0.02743 5.70483 R28 4.28585 -0.01187 0.00000 -0.07477 -0.07480 4.21105 R29 5.30061 -0.00867 0.00000 -0.07613 -0.07611 5.22450 R30 5.11278 -0.01251 0.00000 -0.10286 -0.10239 5.01040 R31 2.02646 0.00266 0.00000 0.00035 0.00033 2.02679 R32 2.03623 0.00496 0.00000 0.00189 0.00174 2.03798 A1 2.14337 -0.00251 0.00000 -0.00810 -0.00828 2.13509 A2 1.88723 -0.01050 0.00000 -0.01176 -0.01141 1.87581 A3 2.25240 0.01302 0.00000 0.01989 0.01972 2.27211 A4 2.14776 -0.00299 0.00000 -0.00099 -0.00090 2.14685 A5 1.90482 -0.01160 0.00000 -0.01373 -0.01395 1.89087 A6 2.23060 0.01460 0.00000 0.01475 0.01484 2.24544 A7 1.85451 0.02018 0.00000 0.02143 0.02150 1.87601 A8 1.92493 -0.00257 0.00000 -0.00341 -0.00321 1.92172 A9 1.87954 0.00272 0.00000 0.00507 0.00535 1.88489 A10 1.95575 0.00111 0.00000 0.00420 0.00346 1.95921 A11 1.90530 -0.00106 0.00000 -0.00681 -0.00686 1.89844 A12 1.86618 0.00498 0.00000 0.01702 0.01721 1.88340 A13 1.93210 -0.00537 0.00000 -0.01665 -0.01656 1.91554 A14 1.92571 0.00078 0.00000 0.00156 0.00170 1.92741 A15 1.92208 -0.00310 0.00000 -0.00874 -0.00902 1.91307 A16 1.86371 0.00298 0.00000 0.01705 0.01732 1.88103 A17 1.90027 0.00000 0.00000 -0.00003 -0.00003 1.90024 A18 2.01618 -0.00006 0.00000 -0.00740 -0.00780 2.00838 A19 1.83297 -0.00089 0.00000 -0.00300 -0.00279 1.83018 A20 1.64335 -0.00405 0.00000 0.00152 0.00128 1.64464 A21 2.09294 0.00068 0.00000 -0.00089 -0.00082 2.09212 A22 2.10592 -0.00234 0.00000 0.00030 0.00038 2.10630 A23 2.08403 0.00165 0.00000 0.00032 0.00010 2.08414 A24 2.14394 -0.00302 0.00000 -0.01240 -0.01235 2.13160 A25 1.97606 0.00457 0.00000 0.02390 0.02373 1.99980 A26 2.16148 -0.00159 0.00000 -0.01229 -0.01226 2.14922 A27 2.01555 0.00109 0.00000 0.02132 0.02093 2.03648 A28 1.91162 0.00022 0.00000 0.00083 0.00008 1.91170 A29 1.72949 -0.00691 0.00000 -0.04420 -0.04426 1.68523 A30 1.43740 -0.00670 0.00000 -0.03618 -0.03635 1.40105 A31 2.34551 -0.00353 0.00000 -0.02807 -0.02823 2.31728 A32 1.21182 -0.00034 0.00000 -0.00397 -0.00385 1.20797 A33 1.37370 -0.00244 0.00000 -0.00372 -0.00360 1.37011 A34 1.17242 0.00648 0.00000 0.01654 0.01630 1.18872 A35 1.45070 0.00662 0.00000 0.00913 0.00894 1.45965 A36 0.75273 0.00156 0.00000 0.00919 0.00923 0.76196 A37 2.00429 0.00357 0.00000 0.02548 0.02499 2.02927 A38 2.04050 -0.00214 0.00000 0.00100 0.00119 2.04168 A39 1.92207 0.00242 0.00000 0.00648 0.00661 1.92868 A40 1.98052 0.00125 0.00000 -0.02864 -0.02854 1.95198 A41 0.99800 0.00408 0.00000 0.00678 0.00643 1.00443 A42 1.34132 0.00491 0.00000 0.00255 0.00224 1.34356 A43 1.81573 0.00170 0.00000 0.00578 0.00626 1.82199 A44 1.93273 0.00286 0.00000 0.01869 0.01831 1.95104 A45 1.73659 -0.00468 0.00000 -0.04814 -0.04858 1.68801 A46 2.01968 -0.00442 0.00000 -0.03982 -0.03996 1.97972 A47 2.04471 -0.00476 0.00000 -0.03086 -0.03076 2.01394 A48 2.07601 0.00221 0.00000 0.00836 0.00758 2.08360 A49 2.14781 0.00156 0.00000 0.02436 0.02400 2.17181 A50 2.60545 0.00154 0.00000 0.02142 0.02040 2.62585 A51 1.43219 -0.00405 0.00000 -0.03020 -0.02968 1.40251 A52 1.01386 0.00409 0.00000 0.01219 0.01210 1.02595 A53 1.38549 0.00581 0.00000 0.01912 0.01907 1.40456 A54 1.90675 0.00568 0.00000 0.03311 0.03152 1.93827 A55 1.80435 -0.00899 0.00000 -0.05282 -0.05224 1.75211 A56 1.54499 -0.00850 0.00000 -0.04507 -0.04464 1.50035 A57 1.78424 -0.00881 0.00000 -0.04385 -0.04356 1.74068 A58 2.04969 0.00274 0.00000 0.01792 0.01652 2.06621 A59 1.84541 -0.00246 0.00000 -0.03035 -0.03005 1.81535 A60 2.09778 -0.00051 0.00000 -0.03271 -0.03240 2.06538 A61 1.41419 -0.00484 0.00000 -0.03078 -0.03025 1.38394 A62 1.96002 0.00063 0.00000 0.02096 0.02023 1.98026 A63 0.68359 0.00433 0.00000 -0.00194 -0.00207 0.68152 A64 1.87700 -0.00151 0.00000 -0.00784 -0.00770 1.86930 A65 2.24138 0.00381 0.00000 -0.00114 -0.00094 2.24044 A66 1.98903 0.00297 0.00000 0.01638 0.01563 2.00466 A67 1.42765 -0.00450 0.00000 -0.01685 -0.01677 1.41088 A68 1.83368 -0.00206 0.00000 -0.01358 -0.01359 1.82009 A69 1.84983 -0.00230 0.00000 -0.00067 -0.00082 1.84901 A70 1.90403 0.00133 0.00000 0.01041 0.01025 1.91428 A71 1.76194 -0.01077 0.00000 -0.01817 -0.01790 1.74404 A72 1.78705 -0.00981 0.00000 -0.03043 -0.03001 1.75704 A73 2.10570 -0.00702 0.00000 -0.02905 -0.02860 2.07710 A74 2.03687 0.00621 0.00000 0.01462 0.01412 2.05099 A75 0.76104 0.00515 0.00000 0.01025 0.01009 0.77113 A76 2.26262 0.00264 0.00000 -0.01068 -0.01065 2.25198 A77 1.52131 -0.00253 0.00000 -0.01845 -0.01824 1.50307 A78 3.22738 0.00075 0.00000 0.01734 0.01708 3.24446 A79 3.40534 -0.00058 0.00000 0.02425 0.02505 3.43039 D1 2.94938 -0.00126 0.00000 0.00797 0.00800 2.95738 D2 -0.17269 -0.00143 0.00000 0.00638 0.00637 -0.16632 D3 -2.31325 -0.00627 0.00000 -0.06077 -0.06091 -2.37416 D4 -0.01798 0.00000 0.00000 -0.00459 -0.00457 -0.02255 D5 1.75312 -0.00252 0.00000 -0.05024 -0.04990 1.70322 D6 1.94139 -0.00087 0.00000 -0.04686 -0.04655 1.89483 D7 0.84017 -0.00292 0.00000 -0.02678 -0.02693 0.81324 D8 0.84948 -0.00620 0.00000 -0.06204 -0.06226 0.78722 D9 -3.13843 0.00006 0.00000 -0.00587 -0.00591 3.13884 D10 -1.36734 -0.00246 0.00000 -0.05152 -0.05125 -1.41859 D11 -1.17907 -0.00081 0.00000 -0.04813 -0.04790 -1.22697 D12 -2.28029 -0.00286 0.00000 -0.02806 -0.02828 -2.30856 D13 -2.85575 0.00334 0.00000 0.00143 0.00145 -2.85430 D14 0.28869 0.00116 0.00000 -0.00829 -0.00824 0.28046 D15 -0.29842 0.00214 0.00000 0.00797 0.00779 -0.29063 D16 1.95146 0.00785 0.00000 0.03402 0.03372 1.98517 D17 -1.28642 0.00639 0.00000 -0.00981 -0.00885 -1.29527 D18 -2.31705 0.00359 0.00000 -0.00491 -0.00481 -2.32186 D19 -2.73277 0.00266 0.00000 -0.00429 -0.00440 -2.73717 D20 2.84619 -0.00013 0.00000 -0.00230 -0.00257 2.84362 D21 -1.18711 0.00559 0.00000 0.02375 0.02336 -1.16376 D22 1.85819 0.00413 0.00000 -0.02008 -0.01921 1.83898 D23 0.82756 0.00132 0.00000 -0.01518 -0.01517 0.81239 D24 0.41184 0.00040 0.00000 -0.01456 -0.01476 0.39708 D25 0.53350 -0.00470 0.00000 -0.02702 -0.02676 0.50675 D26 2.63173 -0.00619 0.00000 -0.03167 -0.03147 2.60026 D27 -1.67039 -0.00716 0.00000 -0.03040 -0.03006 -1.70045 D28 -1.54401 -0.00359 0.00000 -0.01988 -0.01984 -1.56384 D29 0.55422 -0.00508 0.00000 -0.02453 -0.02455 0.52967 D30 2.53528 -0.00605 0.00000 -0.02327 -0.02314 2.51215 D31 2.61030 0.00057 0.00000 -0.00516 -0.00493 2.60536 D32 -1.57466 -0.00092 0.00000 -0.00981 -0.00965 -1.58431 D33 0.40640 -0.00189 0.00000 -0.00855 -0.00823 0.39817 D34 1.14720 -0.00042 0.00000 0.01199 0.01162 1.15882 D35 -3.07423 0.00074 0.00000 0.01203 0.01212 -3.06211 D36 -0.98336 -0.00338 0.00000 -0.00179 -0.00161 -0.98498 D37 0.56072 -0.01177 0.00000 -0.04810 -0.04818 0.51253 D38 -1.15659 0.00221 0.00000 -0.01963 -0.01965 -1.17624 D39 -1.38132 -0.00029 0.00000 -0.01161 -0.01170 -1.39302 D40 -1.79620 -0.00246 0.00000 -0.02115 -0.02102 -1.81722 D41 2.87145 0.00075 0.00000 -0.00374 -0.00370 2.86775 D42 2.67181 -0.01101 0.00000 -0.03864 -0.03857 2.63324 D43 0.95450 0.00297 0.00000 -0.01018 -0.01004 0.94446 D44 0.72977 0.00047 0.00000 -0.00216 -0.00209 0.72768 D45 0.31489 -0.00170 0.00000 -0.01169 -0.01141 0.30348 D46 -1.30064 0.00151 0.00000 0.00571 0.00591 -1.29473 D47 -1.53783 -0.01228 0.00000 -0.04590 -0.04590 -1.58373 D48 3.02804 0.00170 0.00000 -0.01743 -0.01737 3.01067 D49 2.80331 -0.00079 0.00000 -0.00941 -0.00942 2.79390 D50 2.38843 -0.00296 0.00000 -0.01895 -0.01874 2.36969 D51 0.77290 0.00024 0.00000 -0.00154 -0.00142 0.77148 D52 -1.08441 0.00755 0.00000 0.04427 0.04531 -1.03910 D53 0.87436 0.00278 0.00000 -0.00192 -0.00175 0.87261 D54 1.03778 0.00470 0.00000 -0.00256 -0.00232 1.03546 D55 0.39290 0.00049 0.00000 0.00281 0.00244 0.39534 D56 2.94102 -0.00119 0.00000 -0.03310 -0.03324 2.90778 D57 3.05018 0.00430 0.00000 0.03415 0.03508 3.08526 D58 -1.27423 -0.00048 0.00000 -0.01204 -0.01199 -1.28621 D59 -1.11081 0.00145 0.00000 -0.01268 -0.01255 -1.12337 D60 -1.75569 -0.00277 0.00000 -0.00732 -0.00779 -1.76348 D61 0.79243 -0.00445 0.00000 -0.04322 -0.04347 0.74895 D62 0.95658 0.00496 0.00000 0.04063 0.04157 0.99815 D63 2.91536 0.00018 0.00000 -0.00555 -0.00550 2.90986 D64 3.07877 0.00211 0.00000 -0.00619 -0.00607 3.07270 D65 2.43389 -0.00211 0.00000 -0.00083 -0.00131 2.43259 D66 -1.30117 -0.00379 0.00000 -0.03674 -0.03699 -1.33816 D67 -2.82858 0.00430 0.00000 -0.00477 -0.00502 -2.83360 D68 1.32235 -0.00141 0.00000 -0.03852 -0.03833 1.28401 D69 -0.48101 -0.00076 0.00000 -0.00580 -0.00580 -0.48681 D70 -0.69657 -0.00143 0.00000 -0.00688 -0.00687 -0.70344 D71 0.66642 -0.00112 0.00000 -0.01194 -0.01207 0.65436 D72 0.14490 -0.00179 0.00000 0.00314 0.00326 0.14816 D73 -2.93621 -0.00095 0.00000 0.01770 0.01762 -2.91858 D74 -3.02241 -0.00226 0.00000 -0.00876 -0.00866 -3.03107 D75 0.17967 -0.00143 0.00000 0.00580 0.00570 0.18538 D76 -2.31105 -0.01074 0.00000 -0.06752 -0.06819 -2.37924 D77 2.04050 -0.00174 0.00000 -0.00685 -0.00703 2.03347 D78 2.22893 -0.00364 0.00000 -0.01813 -0.01799 2.21094 D79 2.22847 0.00078 0.00000 -0.00752 -0.00714 2.22133 D80 -0.00502 -0.00152 0.00000 0.00344 0.00381 -0.00121 D81 0.85645 -0.01031 0.00000 -0.05551 -0.05615 0.80030 D82 -1.07519 -0.00131 0.00000 0.00515 0.00501 -1.07018 D83 -0.88676 -0.00321 0.00000 -0.00612 -0.00595 -0.89271 D84 -0.88722 0.00121 0.00000 0.00449 0.00490 -0.88232 D85 -3.12070 -0.00109 0.00000 0.01545 0.01585 -3.10485 D86 -0.88973 0.00934 0.00000 0.04195 0.04253 -0.84721 D87 0.60800 0.00020 0.00000 0.01811 0.01835 0.62635 D88 1.08039 0.00254 0.00000 0.01547 0.01575 1.09614 D89 1.34178 0.00184 0.00000 0.02912 0.02908 1.37086 D90 -3.13473 -0.00163 0.00000 -0.00403 -0.00384 -3.13857 D91 2.31305 0.01024 0.00000 0.05666 0.05704 2.37008 D92 -2.47241 0.00109 0.00000 0.03283 0.03286 -2.43954 D93 -2.00001 0.00344 0.00000 0.03019 0.03026 -1.96975 D94 -1.73862 0.00274 0.00000 0.04384 0.04359 -1.69503 D95 0.06805 -0.00073 0.00000 0.01068 0.01067 0.07873 D96 0.18367 0.00031 0.00000 -0.00044 -0.00037 0.18330 D97 -1.97588 -0.00639 0.00000 -0.03560 -0.03552 -2.01140 D98 2.56403 -0.00357 0.00000 -0.01696 -0.01662 2.54741 D99 -2.73637 0.00153 0.00000 0.03366 0.03394 -2.70243 D100 1.38726 -0.00517 0.00000 -0.00150 -0.00121 1.38605 D101 -0.35601 -0.00234 0.00000 0.01714 0.01768 -0.33833 D102 2.48489 0.00524 0.00000 0.05324 0.05364 2.53853 D103 0.32534 -0.00146 0.00000 0.01808 0.01849 0.34382 D104 -1.41794 0.00136 0.00000 0.03672 0.03739 -1.38055 D105 -1.38730 0.00745 0.00000 0.05084 0.05076 -1.33654 D106 2.73633 0.00075 0.00000 0.01568 0.01561 2.75194 D107 0.99305 0.00357 0.00000 0.03432 0.03451 1.02756 D108 2.75784 0.00236 0.00000 0.00742 0.00677 2.76460 D109 -1.52211 0.00393 0.00000 0.01010 0.01020 -1.51192 D110 -0.28634 0.00008 0.00000 0.00586 0.00570 -0.28063 D111 1.71690 0.00165 0.00000 0.00854 0.00913 1.72603 D112 -1.12186 0.00133 0.00000 0.00290 0.00259 -1.11927 D113 0.88137 0.00290 0.00000 0.00557 0.00602 0.88739 D114 2.33662 0.00183 0.00000 -0.02260 -0.02252 2.31410 D115 0.36513 -0.00133 0.00000 -0.03817 -0.03777 0.32736 D116 -1.78763 -0.00045 0.00000 -0.00980 -0.01007 -1.79771 D117 -2.06083 0.00017 0.00000 -0.02419 -0.02397 -2.08480 D118 -0.44123 -0.00007 0.00000 0.00317 0.00313 -0.43810 D119 -2.41273 -0.00323 0.00000 -0.01240 -0.01211 -2.42484 D120 1.71769 -0.00235 0.00000 0.01597 0.01558 1.73327 D121 1.44450 -0.00173 0.00000 0.00158 0.00168 1.44619 D122 -0.79360 0.00506 0.00000 0.00998 0.00981 -0.78379 D123 -2.76509 0.00190 0.00000 -0.00559 -0.00544 -2.77054 D124 1.36533 0.00278 0.00000 0.02278 0.02225 1.38758 D125 1.09214 0.00340 0.00000 0.00840 0.00836 1.10049 D126 1.14284 0.00490 0.00000 0.01635 0.01621 1.15905 D127 -0.82865 0.00174 0.00000 0.00078 0.00096 -0.82770 D128 -2.98142 0.00262 0.00000 0.02915 0.02865 -2.95276 D129 3.02858 0.00324 0.00000 0.01477 0.01476 3.04333 D130 1.19903 0.00401 0.00000 0.01121 0.01116 1.21019 D131 -0.77247 0.00085 0.00000 -0.00436 -0.00408 -0.77656 D132 -2.92523 0.00173 0.00000 0.02401 0.02361 -2.90162 D133 3.08476 0.00235 0.00000 0.00963 0.00971 3.09447 D134 -2.86089 0.00254 0.00000 0.00944 0.00947 -2.85143 D135 -0.97776 0.00837 0.00000 0.04223 0.04249 -0.93528 D136 2.16447 0.00232 0.00000 0.02772 0.02734 2.19180 D137 0.96678 0.00589 0.00000 0.04466 0.04461 1.01140 D138 0.10378 -0.00042 0.00000 -0.07688 -0.07724 0.02654 D139 1.98691 0.00540 0.00000 -0.04409 -0.04422 1.94269 D140 -1.15405 -0.00065 0.00000 -0.05860 -0.05937 -1.21342 D141 -2.35173 0.00293 0.00000 -0.04166 -0.04209 -2.39383 D142 -0.86311 -0.00025 0.00000 -0.00959 -0.00950 -0.87261 D143 1.02002 0.00558 0.00000 0.02321 0.02352 1.04354 D144 -2.12093 -0.00047 0.00000 0.00869 0.00837 -2.11257 D145 2.96457 0.00311 0.00000 0.02564 0.02564 2.99021 D146 -0.83516 -0.00118 0.00000 -0.01418 -0.01420 -0.84936 D147 1.04797 0.00465 0.00000 0.01861 0.01882 1.06679 D148 -2.09298 -0.00141 0.00000 0.00410 0.00367 -2.08931 D149 2.99252 0.00217 0.00000 0.02105 0.02095 3.01346 D150 2.51689 0.00160 0.00000 -0.01856 -0.01868 2.49821 D151 0.43430 0.00337 0.00000 -0.01814 -0.01828 0.41602 D152 1.03035 0.00252 0.00000 0.01070 0.01091 1.04126 D153 -1.05225 0.00430 0.00000 0.01112 0.01131 -1.04093 Item Value Threshold Converged? Maximum Force 0.034863 0.000450 NO RMS Force 0.005862 0.000300 NO Maximum Displacement 0.193694 0.001800 NO RMS Displacement 0.030729 0.001200 NO Predicted change in Energy=-1.836458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573477 -0.532933 2.116200 2 6 0 1.658552 1.423287 3.256426 3 8 0 0.868956 0.295810 3.017989 4 8 0 1.475645 2.165865 4.181603 5 8 0 1.226610 -1.656707 1.871301 6 6 0 5.709475 1.027748 2.067628 7 6 0 5.721279 -0.470783 2.478141 8 1 0 5.368972 1.130446 1.051445 9 1 0 6.719781 1.399531 2.134422 10 1 0 5.891092 -1.095235 1.617059 11 1 0 6.508953 -0.643657 3.195695 12 6 0 4.347185 0.048458 4.359765 13 1 0 4.021028 -0.363597 5.294272 14 6 0 4.633415 1.417268 4.262255 15 1 0 4.667506 2.054698 5.122108 16 6 0 2.739880 0.238245 1.620718 17 1 0 2.940181 0.185510 0.568852 18 6 0 2.728642 1.496016 2.175671 19 1 0 2.595191 2.353649 1.538129 20 6 0 4.447029 -0.751726 3.228458 21 1 0 4.172772 -1.773830 3.402837 22 6 0 4.772007 1.882085 2.976515 23 1 0 4.995722 2.929056 2.846668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.265867 0.000000 3 O 1.412936 1.396968 0.000000 4 O 3.399849 1.200346 2.284551 0.000000 5 O 1.201315 3.404630 2.292408 4.473429 0.000000 6 C 4.420923 4.240243 4.986937 4.867188 5.228854 7 C 4.164027 4.549613 4.942078 5.280067 4.687932 8 H 4.278588 4.326073 4.981371 5.101762 5.059599 9 H 5.497199 5.184157 6.019223 5.681477 6.291641 10 H 4.382594 5.190845 5.396246 6.058699 4.705027 11 H 5.053365 5.272792 5.720468 5.848044 5.539263 12 C 3.614561 3.215005 3.736258 3.572240 4.340279 13 H 4.014888 3.595423 3.943583 3.757018 4.604089 14 C 4.215692 3.140309 4.120318 3.246293 5.174196 15 H 5.030341 3.596283 4.685081 3.329397 6.015150 16 C 1.483480 2.291099 2.335816 3.445598 2.437954 17 H 2.185938 3.224549 3.209425 4.372487 2.833101 18 C 2.335504 1.522633 2.368211 2.458142 3.505481 19 H 3.116155 2.166889 3.066688 2.876908 4.250526 20 C 3.089060 3.536534 3.734199 4.271996 3.609981 21 H 3.154615 4.069925 3.917489 4.837578 3.322527 22 C 4.099152 3.159501 4.213288 3.521189 5.129755 23 H 4.922471 3.684012 4.898320 3.841283 6.015544 6 7 8 9 10 6 C 0.000000 7 C 1.553787 0.000000 8 H 1.076623 2.173365 0.000000 9 H 1.078611 2.147842 1.752122 0.000000 10 H 2.177855 1.077144 2.355034 2.679225 0.000000 11 H 2.169169 1.079445 3.007459 2.312005 1.754357 12 C 2.840551 2.387101 3.627634 3.522323 3.348749 13 H 3.898451 3.291343 4.695817 4.514038 4.189789 14 C 2.475079 2.816247 3.306450 2.980086 3.858949 15 H 3.386764 3.805135 4.232800 3.683387 4.868738 16 C 3.105082 3.182237 2.834117 4.177570 3.421742 17 H 3.259552 3.436656 2.650438 4.267344 3.383330 18 C 3.019323 3.593836 2.892899 3.992518 4.126466 19 H 3.425952 4.316650 3.070333 4.275295 4.771163 20 C 2.471400 1.505196 3.021909 3.315150 2.190873 21 H 3.463102 2.225054 3.923615 4.262201 2.569459 22 C 1.560389 2.585630 2.151098 2.176190 3.459033 23 H 2.175159 3.495876 2.568489 2.412285 4.302156 11 12 13 14 15 11 H 0.000000 12 C 2.550946 0.000000 13 H 3.266838 1.072134 0.000000 14 C 2.983723 1.401812 2.147454 0.000000 15 H 3.792508 2.169971 2.509128 1.070900 0.000000 16 C 4.179021 3.181481 3.936820 3.457353 4.390327 17 H 4.508210 4.045919 4.878457 4.245644 5.216287 18 C 4.461995 3.079833 3.854101 2.826340 3.571108 19 H 5.200856 4.042897 4.850263 3.528743 4.150755 20 C 2.065014 1.389287 2.144694 2.409982 3.392718 21 H 2.603448 2.065639 2.364173 3.336750 4.225906 22 C 3.073174 2.335817 3.313466 1.374187 2.155060 23 H 3.895634 3.317817 4.216914 2.102536 2.459646 16 17 18 19 20 16 C 0.000000 17 H 1.072065 0.000000 18 C 1.374804 2.084236 0.000000 19 H 2.121955 2.399863 1.076942 0.000000 20 C 2.545433 3.197265 3.018867 3.991224 0.000000 21 H 3.045910 3.659202 3.779330 4.796038 1.072530 22 C 2.944476 3.468543 2.228394 2.651387 2.665717 23 H 3.719173 4.115913 2.764687 2.793907 3.740987 21 22 23 21 H 0.000000 22 C 3.729148 0.000000 23 H 4.806632 1.078451 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 -1.840539 -1.047516 -0.117444 2 6 0 -1.459059 1.185915 -0.137608 3 8 0 -2.383196 0.207809 0.237621 4 8 0 -1.492459 2.311151 0.278995 5 8 0 -2.325836 -2.083857 0.248129 6 6 0 2.428306 -0.284698 -0.977462 7 6 0 2.303993 -1.355873 0.141191 8 1 0 2.029581 -0.666745 -1.901679 9 1 0 3.475633 -0.066606 -1.115104 10 1 0 2.342016 -2.346258 -0.280628 11 1 0 3.116966 -1.243484 0.842365 12 6 0 1.133333 0.219419 1.499965 13 1 0 0.831223 0.383944 2.515412 14 6 0 1.561120 1.299302 0.715154 15 1 0 1.726577 2.273360 1.128266 16 6 0 -0.634527 -0.794030 -0.943273 17 1 0 -0.516826 -1.397627 -1.821420 18 6 0 -0.467329 0.560462 -1.109046 19 1 0 -0.550504 0.986391 -2.094679 20 6 0 1.063329 -1.048340 0.936045 21 1 0 0.691141 -1.795350 1.609672 22 6 0 1.658051 1.026617 -0.628214 23 1 0 1.986055 1.823997 -1.276022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2527073 0.7589393 0.6012438 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.2784325016 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.533093468 A.U. after 15 cycles Convg = 0.4702D-08 -V/T = 2.0025 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 0.004548990 -0.027520391 0.003341481 2 6 0.005109966 0.022448502 0.026635262 3 8 0.022699154 0.000097037 -0.000065004 4 8 -0.003787722 -0.013151590 -0.017319934 5 8 -0.001179845 0.021965366 0.002238675 6 6 -0.021537728 -0.006389196 -0.006232335 7 6 -0.007803262 0.013790331 -0.018276726 8 1 0.002047154 -0.001221731 -0.006035750 9 1 -0.000869500 0.008372181 0.001987796 10 1 -0.002784070 -0.002349926 -0.001477808 11 1 0.004931298 -0.001404862 -0.002790583 12 6 -0.006100470 0.009946745 0.002809931 13 1 -0.007619666 0.000649232 -0.001756254 14 6 -0.008613918 -0.027107953 0.007426463 15 1 -0.011995799 0.001337875 -0.000839363 16 6 -0.001123567 0.001813719 -0.004613224 17 1 0.013223944 -0.018123726 0.003948038 18 6 -0.006610120 0.007555768 0.004507826 19 1 0.019075955 0.005508593 0.005184553 20 6 0.002825369 -0.011310975 0.029765280 21 1 -0.005781593 -0.003070729 -0.012479173 22 6 0.023229947 0.016653818 -0.014764007 23 1 -0.011884519 0.001511912 -0.001195144 ------------------------------------------------------------------- Cartesian Forces: Max 0.029765280 RMS 0.011745377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020908380 RMS 0.004277056 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 --- -0.02843 -0.00101 0.00062 0.00208 0.00368 Eigenvalues --- 0.00509 0.00569 0.00840 0.00997 0.01138 Eigenvalues --- 0.01216 0.01271 0.01307 0.01608 0.01681 Eigenvalues --- 0.01878 0.02242 0.02517 0.02862 0.02937 Eigenvalues --- 0.03165 0.03202 0.03502 0.03622 0.03824 Eigenvalues --- 0.04080 0.04688 0.04832 0.05371 0.06002 Eigenvalues --- 0.07167 0.07984 0.08828 0.09833 0.11948 Eigenvalues --- 0.12552 0.12849 0.13614 0.14052 0.16846 Eigenvalues --- 0.19786 0.20106 0.21435 0.24563 0.26217 Eigenvalues --- 0.26523 0.26953 0.28059 0.28546 0.29340 Eigenvalues --- 0.29697 0.32002 0.34097 0.35900 0.39389 Eigenvalues --- 0.39641 0.40410 0.40535 0.40588 0.40789 Eigenvalues --- 0.54016 0.63598 0.65090 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 -0.36466 -0.32406 -0.26977 -0.24651 -0.24533 R30 R25 R24 D138 D139 1 -0.24224 -0.22628 -0.21626 0.16056 0.12262 RFO step: Lambda0=1.706050305D-03 Lambda=-4.13077089D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.03816179 RMS(Int)= 0.00094264 Iteration 2 RMS(Cart)= 0.00092441 RMS(Int)= 0.00049801 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00049801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67006 -0.00425 0.00000 -0.01283 -0.01233 2.65773 R2 2.27016 -0.02066 0.00000 -0.01084 -0.01084 2.25931 R3 2.80337 -0.00597 0.00000 -0.00509 -0.00538 2.79800 R4 2.63989 -0.00681 0.00000 -0.00905 -0.00846 2.63143 R5 2.26832 -0.02091 0.00000 -0.01107 -0.01107 2.25726 R6 2.87736 -0.00382 0.00000 -0.01633 -0.01645 2.86091 R7 2.93623 0.00159 0.00000 -0.00145 -0.00105 2.93518 R8 2.03452 0.00007 0.00000 0.00192 0.00277 2.03729 R9 2.03828 0.00219 0.00000 0.00323 0.00323 2.04151 R10 2.94871 -0.00094 0.00000 -0.03013 -0.02979 2.91892 R11 2.03551 0.00210 0.00000 0.00210 0.00210 2.03761 R12 2.03986 0.00197 0.00000 0.00327 0.00327 2.04312 R13 2.84441 0.00850 0.00000 0.01223 0.01262 2.85703 R14 5.35570 -0.00528 0.00000 0.03528 0.03544 5.39114 R15 2.02604 0.00054 0.00000 0.00054 0.00054 2.02658 R16 2.64904 -0.00695 0.00000 0.00578 0.00660 2.65564 R17 2.62537 0.00325 0.00000 -0.02323 -0.02334 2.60203 R18 2.02371 -0.00026 0.00000 0.00048 0.00048 2.02419 R19 2.59684 0.01528 0.00000 0.00207 0.00306 2.59990 R20 2.02591 0.00222 0.00000 0.00061 0.00131 2.02722 R21 2.59800 0.01204 0.00000 -0.00505 -0.00475 2.59325 R22 4.81017 -0.00662 0.00000 -0.06859 -0.06846 4.74172 R23 5.75594 -0.00425 0.00000 -0.08860 -0.08815 5.66779 R24 5.56425 -0.00022 0.00000 0.04649 0.04532 5.60957 R25 6.04196 -0.00485 0.00000 -0.12868 -0.12957 5.91238 R26 2.03513 0.00354 0.00000 -0.00054 -0.00044 2.03469 R27 5.70483 0.00136 0.00000 0.02118 0.01984 5.72468 R28 4.21105 -0.00970 0.00000 0.07737 0.07681 4.28787 R29 5.22450 -0.00756 0.00000 0.05473 0.05481 5.27931 R30 5.01040 -0.01098 0.00000 0.02823 0.02875 5.03915 R31 2.02679 0.00211 0.00000 0.00442 0.00445 2.03124 R32 2.03798 0.00336 0.00000 0.00039 0.00094 2.03892 A1 2.13509 -0.00184 0.00000 -0.00317 -0.00285 2.13224 A2 1.87581 -0.00700 0.00000 -0.00983 -0.01048 1.86533 A3 2.27211 0.00884 0.00000 0.01306 0.01338 2.28549 A4 2.14685 -0.00203 0.00000 -0.00661 -0.00644 2.14042 A5 1.89087 -0.00775 0.00000 -0.00974 -0.01017 1.88070 A6 2.24544 0.00977 0.00000 0.01627 0.01645 2.26189 A7 1.87601 0.01365 0.00000 0.01930 0.01953 1.89554 A8 1.92172 -0.00188 0.00000 -0.00016 0.00021 1.92193 A9 1.88489 0.00208 0.00000 0.00537 0.00542 1.89030 A10 1.95921 0.00070 0.00000 0.00006 -0.00038 1.95883 A11 1.89844 -0.00103 0.00000 -0.01167 -0.01158 1.88686 A12 1.88340 0.00408 0.00000 0.02317 0.02280 1.90620 A13 1.91554 -0.00409 0.00000 -0.01758 -0.01737 1.89817 A14 1.92741 0.00073 0.00000 0.00439 0.00474 1.93215 A15 1.91307 -0.00245 0.00000 -0.01196 -0.01219 1.90088 A16 1.88103 0.00261 0.00000 0.02229 0.02215 1.90318 A17 1.90024 -0.00008 0.00000 -0.00275 -0.00283 1.89741 A18 2.00838 -0.00050 0.00000 -0.01172 -0.01201 1.99637 A19 1.83018 -0.00055 0.00000 -0.00107 -0.00079 1.82939 A20 1.64464 -0.00328 0.00000 -0.02955 -0.02937 1.61526 A21 2.09212 0.00058 0.00000 -0.00461 -0.00429 2.08783 A22 2.10630 -0.00134 0.00000 0.00501 0.00537 2.11167 A23 2.08414 0.00073 0.00000 -0.00125 -0.00223 2.08190 A24 2.13160 -0.00232 0.00000 -0.01453 -0.01479 2.11680 A25 1.99980 0.00393 0.00000 0.02626 0.02641 2.02620 A26 2.14922 -0.00169 0.00000 -0.01404 -0.01440 2.13481 A27 2.03648 0.00108 0.00000 0.01290 0.01244 2.04892 A28 1.91170 0.00008 0.00000 -0.00033 0.00020 1.91190 A29 1.68523 -0.00587 0.00000 -0.02783 -0.02777 1.65746 A30 1.40105 -0.00561 0.00000 -0.02490 -0.02415 1.37690 A31 2.31728 -0.00321 0.00000 -0.02773 -0.02816 2.28912 A32 1.20797 -0.00034 0.00000 -0.00223 -0.00071 1.20727 A33 1.37011 -0.00188 0.00000 -0.01997 -0.02061 1.34950 A34 1.18872 0.00507 0.00000 0.01910 0.01921 1.20793 A35 1.45965 0.00514 0.00000 0.02225 0.02224 1.48189 A36 0.76196 0.00134 0.00000 -0.00463 -0.00449 0.75747 A37 2.02927 0.00293 0.00000 0.01622 0.01573 2.04501 A38 2.04168 -0.00227 0.00000 -0.06802 -0.06817 1.97351 A39 1.92868 0.00202 0.00000 0.01271 0.01201 1.94069 A40 1.95198 0.00130 0.00000 0.05497 0.05481 2.00679 A41 1.00443 0.00322 0.00000 0.01090 0.01073 1.01516 A42 1.34356 0.00390 0.00000 0.02021 0.01999 1.36355 A43 1.82199 0.00121 0.00000 0.01076 0.01051 1.83250 A44 1.95104 0.00246 0.00000 0.02995 0.02972 1.98075 A45 1.68801 -0.00384 0.00000 0.01284 0.01303 1.70104 A46 1.97972 -0.00388 0.00000 -0.02631 -0.02604 1.95368 A47 2.01394 -0.00414 0.00000 -0.04511 -0.04466 1.96928 A48 2.08360 0.00190 0.00000 0.01524 0.01368 2.09728 A49 2.17181 0.00158 0.00000 0.00384 0.00253 2.17434 A50 2.62585 0.00096 0.00000 -0.04508 -0.04515 2.58070 A51 1.40251 -0.00348 0.00000 -0.01458 -0.01305 1.38946 A52 1.02595 0.00328 0.00000 0.00429 0.00421 1.03016 A53 1.40456 0.00462 0.00000 0.00209 0.00202 1.40658 A54 1.93827 0.00431 0.00000 0.02460 0.02374 1.96201 A55 1.75211 -0.00708 0.00000 -0.01808 -0.01798 1.73413 A56 1.50035 -0.00668 0.00000 -0.01983 -0.01930 1.48104 A57 1.74068 -0.00698 0.00000 -0.03195 -0.03182 1.70886 A58 2.06621 0.00185 0.00000 0.00217 0.00141 2.06762 A59 1.81535 -0.00252 0.00000 -0.02607 -0.02621 1.78914 A60 2.06538 -0.00091 0.00000 -0.00150 -0.00199 2.06339 A61 1.38394 -0.00405 0.00000 -0.01240 -0.01199 1.37195 A62 1.98026 0.00096 0.00000 0.02047 0.02031 2.00056 A63 0.68152 0.00320 0.00000 0.01136 0.01116 0.69267 A64 1.86930 -0.00149 0.00000 -0.03913 -0.03925 1.83004 A65 2.24044 0.00279 0.00000 -0.00315 -0.00383 2.23660 A66 2.00466 0.00244 0.00000 0.02766 0.02569 2.03035 A67 1.41088 -0.00379 0.00000 -0.01833 -0.01801 1.39287 A68 1.82009 -0.00217 0.00000 -0.03384 -0.03390 1.78619 A69 1.84901 -0.00228 0.00000 -0.05316 -0.05355 1.79546 A70 1.91428 0.00148 0.00000 0.02679 0.02623 1.94052 A71 1.74404 -0.00816 0.00000 -0.06604 -0.06505 1.67899 A72 1.75704 -0.00753 0.00000 -0.04643 -0.04577 1.71128 A73 2.07710 -0.00531 0.00000 -0.03002 -0.03028 2.04681 A74 2.05099 0.00426 0.00000 0.01844 0.01661 2.06759 A75 0.77113 0.00388 0.00000 -0.00361 -0.00382 0.76731 A76 2.25198 0.00191 0.00000 0.00690 0.00607 2.25805 A77 1.50307 -0.00211 0.00000 -0.00239 -0.00112 1.50195 A78 3.24446 0.00074 0.00000 0.01067 0.01173 3.25619 A79 3.43039 0.00001 0.00000 -0.00614 -0.00512 3.42526 D1 2.95738 -0.00023 0.00000 0.02333 0.02327 2.98065 D2 -0.16632 -0.00046 0.00000 0.02006 0.02005 -0.14627 D3 -2.37416 -0.00571 0.00000 -0.03908 -0.03921 -2.41337 D4 -0.02255 -0.00016 0.00000 -0.00226 -0.00212 -0.02466 D5 1.70322 -0.00201 0.00000 0.02919 0.02915 1.73237 D6 1.89483 -0.00056 0.00000 0.04832 0.04866 1.94350 D7 0.81324 -0.00231 0.00000 0.02681 0.02640 0.83963 D8 0.78722 -0.00580 0.00000 -0.04244 -0.04255 0.74467 D9 3.13884 -0.00025 0.00000 -0.00561 -0.00546 3.13337 D10 -1.41859 -0.00210 0.00000 0.02583 0.02581 -1.39278 D11 -1.22697 -0.00064 0.00000 0.04496 0.04531 -1.18165 D12 -2.30856 -0.00240 0.00000 0.02345 0.02305 -2.28552 D13 -2.85430 0.00185 0.00000 -0.01853 -0.01864 -2.87293 D14 0.28046 0.00018 0.00000 -0.03044 -0.03041 0.25005 D15 -0.29063 0.00191 0.00000 0.03033 0.03028 -0.26035 D16 1.98517 0.00689 0.00000 0.07800 0.07797 2.06314 D17 -1.29527 0.00543 0.00000 0.06283 0.06235 -1.23291 D18 -2.32186 0.00302 0.00000 0.04926 0.04968 -2.27219 D19 -2.73717 0.00232 0.00000 0.05715 0.05753 -2.67964 D20 2.84362 0.00004 0.00000 0.01741 0.01729 2.86091 D21 -1.16376 0.00503 0.00000 0.06507 0.06498 -1.09878 D22 1.83898 0.00357 0.00000 0.04990 0.04936 1.88834 D23 0.81239 0.00115 0.00000 0.03633 0.03668 0.84907 D24 0.39708 0.00046 0.00000 0.04422 0.04453 0.44161 D25 0.50675 -0.00394 0.00000 -0.02039 -0.01998 0.48676 D26 2.60026 -0.00514 0.00000 -0.02864 -0.02825 2.57201 D27 -1.70045 -0.00563 0.00000 -0.02415 -0.02379 -1.72424 D28 -1.56384 -0.00286 0.00000 -0.00939 -0.00933 -1.57317 D29 0.52967 -0.00406 0.00000 -0.01764 -0.01760 0.51207 D30 2.51215 -0.00456 0.00000 -0.01316 -0.01314 2.49901 D31 2.60536 0.00040 0.00000 0.00891 0.00895 2.61431 D32 -1.58431 -0.00080 0.00000 0.00066 0.00068 -1.58363 D33 0.39817 -0.00130 0.00000 0.00514 0.00514 0.40331 D34 1.15882 -0.00051 0.00000 -0.01707 -0.01714 1.14168 D35 -3.06211 0.00030 0.00000 -0.01762 -0.01734 -3.07945 D36 -0.98498 -0.00284 0.00000 -0.03197 -0.03181 -1.01679 D37 0.51253 -0.00938 0.00000 -0.06587 -0.06642 0.44612 D38 -1.17624 0.00162 0.00000 0.01844 0.01814 -1.15810 D39 -1.39302 -0.00026 0.00000 -0.00325 -0.00318 -1.39620 D40 -1.81722 -0.00200 0.00000 0.00090 0.00121 -1.81601 D41 2.86775 0.00072 0.00000 0.01505 0.01574 2.88349 D42 2.63324 -0.00852 0.00000 -0.05032 -0.05063 2.58261 D43 0.94446 0.00248 0.00000 0.03399 0.03393 0.97839 D44 0.72768 0.00059 0.00000 0.01230 0.01261 0.74029 D45 0.30348 -0.00115 0.00000 0.01645 0.01699 0.32048 D46 -1.29473 0.00158 0.00000 0.03060 0.03153 -1.26321 D47 -1.58373 -0.00968 0.00000 -0.06072 -0.06128 -1.64501 D48 3.01067 0.00132 0.00000 0.02359 0.02328 3.03396 D49 2.79390 -0.00056 0.00000 0.00191 0.00196 2.79586 D50 2.36969 -0.00230 0.00000 0.00605 0.00635 2.37604 D51 0.77148 0.00042 0.00000 0.02020 0.02088 0.79236 D52 -1.03910 0.00684 0.00000 0.04288 0.04367 -0.99543 D53 0.87261 0.00209 0.00000 0.01323 0.01318 0.88578 D54 1.03546 0.00374 0.00000 0.03656 0.03659 1.07204 D55 0.39534 0.00044 0.00000 0.02081 0.02093 0.41627 D56 2.90778 -0.00142 0.00000 -0.01866 -0.01845 2.88932 D57 3.08526 0.00420 0.00000 0.02802 0.02871 3.11398 D58 -1.28621 -0.00055 0.00000 -0.00163 -0.00178 -1.28800 D59 -1.12337 0.00111 0.00000 0.02170 0.02163 -1.10174 D60 -1.76348 -0.00220 0.00000 0.00595 0.00597 -1.75751 D61 0.74895 -0.00405 0.00000 -0.03352 -0.03341 0.71554 D62 0.99815 0.00496 0.00000 0.03886 0.03950 1.03765 D63 2.90986 0.00021 0.00000 0.00922 0.00901 2.91886 D64 3.07270 0.00187 0.00000 0.03254 0.03242 3.10512 D65 2.43259 -0.00144 0.00000 0.01679 0.01676 2.44935 D66 -1.33816 -0.00329 0.00000 -0.02267 -0.02262 -1.36079 D67 -2.83360 0.00382 0.00000 0.08215 0.08138 -2.75222 D68 1.28401 -0.00093 0.00000 0.04997 0.04959 1.33360 D69 -0.48681 -0.00066 0.00000 0.00288 0.00284 -0.48397 D70 -0.70344 -0.00128 0.00000 -0.00552 -0.00573 -0.70917 D71 0.65436 -0.00085 0.00000 0.00000 -0.00062 0.65374 D72 0.14816 -0.00143 0.00000 -0.01888 -0.01856 0.12960 D73 -2.91858 -0.00029 0.00000 0.01504 0.01529 -2.90329 D74 -3.03107 -0.00215 0.00000 -0.04472 -0.04430 -3.07536 D75 0.18538 -0.00100 0.00000 -0.01080 -0.01044 0.17494 D76 -2.37924 -0.00935 0.00000 -0.08149 -0.08186 -2.46110 D77 2.03347 -0.00173 0.00000 -0.05778 -0.05734 1.97613 D78 2.21094 -0.00330 0.00000 -0.07108 -0.07123 2.13971 D79 2.22133 0.00032 0.00000 -0.03878 -0.03884 2.18249 D80 -0.00121 -0.00120 0.00000 -0.03226 -0.03157 -0.03278 D81 0.80030 -0.00867 0.00000 -0.05521 -0.05555 0.74475 D82 -1.07018 -0.00105 0.00000 -0.03150 -0.03102 -1.10120 D83 -0.89271 -0.00263 0.00000 -0.04480 -0.04491 -0.93762 D84 -0.88232 0.00100 0.00000 -0.01250 -0.01253 -0.89484 D85 -3.10485 -0.00052 0.00000 -0.00598 -0.00526 -3.11012 D86 -0.84721 0.00802 0.00000 0.06171 0.06301 -0.78420 D87 0.62635 0.00047 0.00000 0.01537 0.01485 0.64120 D88 1.09614 0.00213 0.00000 0.00632 0.00651 1.10266 D89 1.37086 0.00180 0.00000 -0.02013 -0.01998 1.35088 D90 -3.13857 -0.00153 0.00000 -0.03023 -0.03028 3.11434 D91 2.37008 0.00921 0.00000 0.09602 0.09724 2.46732 D92 -2.43954 0.00166 0.00000 0.04967 0.04908 -2.39046 D93 -1.96975 0.00331 0.00000 0.04062 0.04074 -1.92900 D94 -1.69503 0.00298 0.00000 0.01417 0.01425 -1.68079 D95 0.07873 -0.00034 0.00000 0.00407 0.00395 0.08268 D96 0.18330 0.00001 0.00000 -0.01462 -0.01476 0.16854 D97 -2.01140 -0.00576 0.00000 -0.07567 -0.07618 -2.08758 D98 2.54741 -0.00348 0.00000 -0.06994 -0.07043 2.47697 D99 -2.70243 0.00137 0.00000 -0.00461 -0.00371 -2.70614 D100 1.38605 -0.00440 0.00000 -0.06566 -0.06513 1.32093 D101 -0.33833 -0.00213 0.00000 -0.05993 -0.05938 -0.39771 D102 2.53853 0.00462 0.00000 0.02041 0.02060 2.55913 D103 0.34382 -0.00115 0.00000 -0.04064 -0.04081 0.30302 D104 -1.38055 0.00113 0.00000 -0.03491 -0.03506 -1.41562 D105 -1.33654 0.00588 0.00000 -0.00480 -0.00550 -1.34204 D106 2.75194 0.00011 0.00000 -0.06585 -0.06691 2.68503 D107 1.02756 0.00239 0.00000 -0.06012 -0.06117 0.96639 D108 2.76460 0.00200 0.00000 0.03426 0.03468 2.79929 D109 -1.51192 0.00329 0.00000 0.04598 0.04599 -1.46593 D110 -0.28063 0.00011 0.00000 0.00074 0.00089 -0.27975 D111 1.72603 0.00141 0.00000 0.01246 0.01220 1.73822 D112 -1.11927 0.00093 0.00000 0.01532 0.01521 -1.10405 D113 0.88739 0.00223 0.00000 0.02704 0.02652 0.91392 D114 2.31410 0.00115 0.00000 0.01015 0.01095 2.32505 D115 0.32736 -0.00169 0.00000 -0.02240 -0.02179 0.30557 D116 -1.79771 -0.00107 0.00000 -0.05175 -0.05152 -1.84923 D117 -2.08480 0.00019 0.00000 0.03072 0.03099 -2.05380 D118 -0.43810 -0.00004 0.00000 -0.00764 -0.00734 -0.44544 D119 -2.42484 -0.00288 0.00000 -0.04019 -0.04008 -2.46493 D120 1.73327 -0.00225 0.00000 -0.06955 -0.06981 1.66346 D121 1.44619 -0.00100 0.00000 0.01292 0.01271 1.45889 D122 -0.78379 0.00440 0.00000 0.07293 0.07332 -0.71047 D123 -2.77054 0.00156 0.00000 0.04037 0.04058 -2.72996 D124 1.38758 0.00219 0.00000 0.01102 0.01085 1.39843 D125 1.10049 0.00345 0.00000 0.09349 0.09337 1.19386 D126 1.15905 0.00372 0.00000 0.01425 0.01481 1.17386 D127 -0.82770 0.00088 0.00000 -0.01830 -0.01793 -0.84563 D128 -2.95276 0.00151 0.00000 -0.04765 -0.04766 -3.00043 D129 3.04333 0.00277 0.00000 0.03482 0.03485 3.07819 D130 1.21019 0.00299 0.00000 0.00518 0.00558 1.21577 D131 -0.77656 0.00015 0.00000 -0.02737 -0.02716 -0.80372 D132 -2.90162 0.00078 0.00000 -0.05673 -0.05689 -2.95851 D133 3.09447 0.00204 0.00000 0.02575 0.02563 3.12010 D134 -2.85143 0.00212 0.00000 0.02810 0.02792 -2.82350 D135 -0.93528 0.00704 0.00000 0.05632 0.05590 -0.87938 D136 2.19180 0.00203 0.00000 0.01138 0.01137 2.20317 D137 1.01140 0.00543 0.00000 0.07255 0.07218 1.08358 D138 0.02654 -0.00088 0.00000 0.02349 0.02308 0.04962 D139 1.94269 0.00404 0.00000 0.05172 0.05105 1.99374 D140 -1.21342 -0.00097 0.00000 0.00678 0.00653 -1.20689 D141 -2.39383 0.00242 0.00000 0.06794 0.06734 -2.32648 D142 -0.87261 -0.00054 0.00000 -0.01126 -0.01093 -0.88354 D143 1.04354 0.00438 0.00000 0.01696 0.01704 1.06059 D144 -2.11257 -0.00063 0.00000 -0.02798 -0.02748 -2.14005 D145 2.99021 0.00276 0.00000 0.03319 0.03333 3.02355 D146 -0.84936 -0.00134 0.00000 -0.01927 -0.01898 -0.86834 D147 1.06679 0.00358 0.00000 0.00895 0.00899 1.07578 D148 -2.08931 -0.00143 0.00000 -0.03599 -0.03554 -2.12485 D149 3.01346 0.00197 0.00000 0.02518 0.02528 3.03874 D150 2.49821 0.00121 0.00000 0.04807 0.04789 2.54611 D151 0.41602 0.00232 0.00000 0.04846 0.04777 0.46380 D152 1.04126 0.00188 0.00000 0.01220 0.01261 1.05387 D153 -1.04093 0.00299 0.00000 0.01259 0.01249 -1.02844 Item Value Threshold Converged? Maximum Force 0.020908 0.000450 NO RMS Force 0.004277 0.000300 NO Maximum Displacement 0.244329 0.001800 NO RMS Displacement 0.038105 0.001200 NO Predicted change in Energy=-1.752668D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611594 -0.545150 2.191601 2 6 0 1.680617 1.469510 3.241908 3 8 0 0.926168 0.311581 3.071487 4 8 0 1.479604 2.244747 4.128138 5 8 0 1.263094 -1.672744 2.000594 6 6 0 5.707074 1.052048 2.064339 7 6 0 5.708762 -0.453671 2.445571 8 1 0 5.375594 1.176379 1.046038 9 1 0 6.719904 1.421165 2.135217 10 1 0 5.863473 -1.067700 1.572836 11 1 0 6.512092 -0.637031 3.145554 12 6 0 4.306513 0.013885 4.338821 13 1 0 3.922508 -0.395314 5.252705 14 6 0 4.600202 1.385976 4.261437 15 1 0 4.560781 2.013032 5.128972 16 6 0 2.755297 0.222309 1.648249 17 1 0 2.969136 0.115507 0.602461 18 6 0 2.736163 1.496670 2.156986 19 1 0 2.650197 2.341999 1.495673 20 6 0 4.446073 -0.769197 3.214875 21 1 0 4.172735 -1.799880 3.350368 22 6 0 4.806437 1.890347 2.998138 23 1 0 5.009333 2.944735 2.892188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.273051 0.000000 3 O 1.406412 1.392492 0.000000 4 O 3.398694 1.194488 2.271548 0.000000 5 O 1.195577 3.404254 2.279885 4.463188 0.000000 6 C 4.397749 4.215839 4.941629 4.853174 5.213206 7 C 4.106052 4.534174 4.883706 5.291339 4.631211 8 H 4.294610 4.308205 4.964646 5.081289 5.093264 9 H 5.473976 5.159604 5.972868 5.666637 6.274327 10 H 4.328326 5.169093 5.340913 6.059718 4.659672 11 H 4.993331 5.271618 5.666383 5.881841 5.471346 12 C 3.490797 3.196466 3.622360 3.607291 4.192186 13 H 3.838376 3.542167 3.772991 3.768601 4.390960 14 C 4.116460 3.093605 4.008594 3.239350 5.059987 15 H 4.885709 3.485939 4.509833 3.247925 5.852045 16 C 1.480636 2.291330 2.319329 3.444923 2.437630 17 H 2.191975 3.234236 3.210646 4.379813 2.839577 18 C 2.331284 1.513926 2.348793 2.454384 3.498511 19 H 3.146211 2.179601 3.094844 2.882641 4.277518 20 C 3.021847 3.558130 3.684884 4.326413 3.524519 21 H 3.078398 4.112338 3.882813 4.921066 3.209995 22 C 4.097459 3.163429 4.189793 3.531334 5.123084 23 H 4.920849 3.657724 4.861881 3.804806 6.012517 6 7 8 9 10 6 C 0.000000 7 C 1.553232 0.000000 8 H 1.078088 2.174110 0.000000 9 H 1.080322 2.152612 1.747398 0.000000 10 H 2.181598 1.078255 2.356148 2.691505 0.000000 11 H 2.161034 1.081173 2.998008 2.302203 1.754886 12 C 2.865767 2.401938 3.651951 3.558197 3.353301 13 H 3.930039 3.327778 4.719928 4.565496 4.214366 14 C 2.482723 2.812574 3.314205 3.002530 3.852915 15 H 3.410198 3.821403 4.246676 3.738273 4.882010 16 C 3.094283 3.132991 2.852870 4.170432 3.366091 17 H 3.241990 3.350607 2.667068 4.257035 3.273956 18 C 3.005426 3.566995 2.881560 3.984516 4.086232 19 H 3.366282 4.251224 2.998105 4.221312 4.685846 20 C 2.496154 1.511876 3.058288 3.336713 2.189615 21 H 3.484474 2.233901 3.951572 4.282498 2.560137 22 C 1.544626 2.571758 2.155084 2.150841 3.449471 23 H 2.180468 3.498261 2.582538 2.412535 4.309279 11 12 13 14 15 11 H 0.000000 12 C 2.590784 0.000000 13 H 3.347306 1.072421 0.000000 14 C 2.998846 1.405303 2.148226 0.000000 15 H 3.842447 2.164620 2.494561 1.071154 0.000000 16 C 4.134477 3.112698 3.838742 3.403902 4.310672 17 H 4.425627 3.969797 4.774371 4.202686 5.159771 18 C 4.448324 3.070025 3.817131 2.813469 3.525416 19 H 5.148880 4.030756 4.819434 3.516526 4.118181 20 C 2.071402 1.376935 2.136975 2.400795 3.379012 21 H 2.620450 2.069946 2.377878 3.341025 4.225199 22 C 3.052643 2.359759 3.329962 1.375808 2.148453 23 H 3.892497 3.343141 4.231921 2.114702 2.464239 16 17 18 19 20 16 C 0.000000 17 H 1.072757 0.000000 18 C 1.372288 2.092471 0.000000 19 H 2.127772 2.420086 1.076711 0.000000 20 C 2.509208 3.128697 3.029368 3.982508 0.000000 21 H 2.999264 3.559262 3.788818 4.786771 1.074886 22 C 2.968456 3.502142 2.269043 2.666602 2.692584 23 H 3.746955 4.172503 2.793692 2.806968 3.770236 21 22 23 21 H 0.000000 22 C 3.760773 0.000000 23 H 4.839545 1.078948 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 -1.782560 -1.069816 -0.141691 2 6 0 -1.467212 1.181236 -0.150753 3 8 0 -2.340570 0.166143 0.231171 4 8 0 -1.551598 2.295916 0.270162 5 8 0 -2.250218 -2.111867 0.211621 6 6 0 2.443358 -0.169451 -0.960932 7 6 0 2.310191 -1.316281 0.078095 8 1 0 2.083049 -0.496862 -1.922833 9 1 0 3.490199 0.077976 -1.060924 10 1 0 2.365295 -2.277960 -0.406438 11 1 0 3.120092 -1.239745 0.790230 12 6 0 1.043648 0.125782 1.522266 13 1 0 0.659717 0.231977 2.517960 14 6 0 1.469942 1.264125 0.817054 15 1 0 1.530527 2.222326 1.291976 16 6 0 -0.591768 -0.771552 -0.969540 17 1 0 -0.434358 -1.374098 -1.843020 18 6 0 -0.461330 0.586912 -1.113536 19 1 0 -0.490089 1.032360 -2.093361 20 6 0 1.056059 -1.099469 0.894130 21 1 0 0.686712 -1.912930 1.491828 22 6 0 1.671860 1.098693 -0.533764 23 1 0 1.974817 1.954354 -1.117022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2501233 0.7745926 0.6104635 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.4112686863 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.550625462 A.U. after 15 cycles Convg = 0.7441D-08 -V/T = 2.0023 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 0.006213022 -0.016702118 0.006774566 2 6 0.005689389 0.013623905 0.017985174 3 8 0.015196155 -0.001250014 0.002776869 4 8 -0.004036523 -0.005049429 -0.009460226 5 8 -0.002392757 0.011557464 -0.001243057 6 6 -0.017641271 -0.006108574 -0.007565815 7 6 -0.007232725 0.010907418 -0.013457427 8 1 0.000859992 0.000069593 -0.004542042 9 1 -0.000467810 0.005539793 0.001500857 10 1 -0.002409584 -0.001360128 -0.001077579 11 1 0.003613892 -0.001975539 -0.002687005 12 6 -0.004689885 0.008463541 0.003066412 13 1 -0.006454014 0.000860094 -0.002036395 14 6 -0.006833933 -0.016221850 0.000896269 15 1 -0.010404907 0.001368294 -0.001678191 16 6 -0.002193965 0.007197539 -0.008479855 17 1 0.012716447 -0.016363903 0.005869443 18 6 -0.009411194 0.003081078 -0.002624768 19 1 0.018881421 0.004491323 0.006729276 20 6 0.006192438 -0.012078248 0.023754782 21 1 -0.004722300 -0.000520995 -0.011759136 22 6 0.020290510 0.010521611 -0.002405888 23 1 -0.010762398 -0.000050854 -0.000336265 ------------------------------------------------------------------- Cartesian Forces: Max 0.023754782 RMS 0.008935347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010004222 RMS 0.003040273 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02896 -0.00139 0.00115 0.00209 0.00352 Eigenvalues --- 0.00516 0.00569 0.00839 0.01017 0.01135 Eigenvalues --- 0.01209 0.01271 0.01307 0.01603 0.01679 Eigenvalues --- 0.01870 0.02241 0.02523 0.02857 0.02916 Eigenvalues --- 0.03155 0.03213 0.03434 0.03610 0.03832 Eigenvalues --- 0.04042 0.04657 0.04816 0.05358 0.05968 Eigenvalues --- 0.07159 0.07958 0.08810 0.09797 0.11917 Eigenvalues --- 0.12512 0.12839 0.13591 0.13981 0.16832 Eigenvalues --- 0.19750 0.20090 0.21424 0.24563 0.26188 Eigenvalues --- 0.26518 0.26912 0.28023 0.28532 0.29329 Eigenvalues --- 0.29673 0.31974 0.34059 0.35868 0.39359 Eigenvalues --- 0.39640 0.40410 0.40532 0.40588 0.40787 Eigenvalues --- 0.53935 0.63596 0.65136 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R27 R30 1 -0.37237 -0.31593 -0.27534 -0.24191 -0.24161 R23 R24 R25 D138 D139 1 -0.23402 -0.22030 -0.21086 0.15407 0.11699 RFO step: Lambda0=2.030848251D-04 Lambda=-3.30540301D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.03118050 RMS(Int)= 0.00055639 Iteration 2 RMS(Cart)= 0.00053571 RMS(Int)= 0.00029304 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00029304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65773 -0.00136 0.00000 -0.00556 -0.00535 2.65238 R2 2.25931 -0.01000 0.00000 -0.00287 -0.00287 2.25645 R3 2.79800 -0.00269 0.00000 0.00161 0.00140 2.79939 R4 2.63143 -0.00342 0.00000 -0.00153 -0.00121 2.63022 R5 2.25726 -0.00962 0.00000 -0.00268 -0.00268 2.25458 R6 2.86091 -0.00077 0.00000 -0.00841 -0.00839 2.85252 R7 2.93518 0.00126 0.00000 0.00071 0.00090 2.93608 R8 2.03729 0.00022 0.00000 0.00259 0.00318 2.04047 R9 2.04151 0.00155 0.00000 0.00251 0.00251 2.04402 R10 2.91892 0.00122 0.00000 -0.00974 -0.00948 2.90944 R11 2.03761 0.00130 0.00000 0.00143 0.00143 2.03904 R12 2.04312 0.00128 0.00000 0.00219 0.00219 2.04531 R13 2.85703 0.00541 0.00000 0.00584 0.00576 2.86279 R14 5.39114 -0.00467 0.00000 0.02094 0.02125 5.41240 R15 2.02658 0.00025 0.00000 0.00016 0.00016 2.02675 R16 2.65564 -0.00403 0.00000 -0.00063 -0.00038 2.65526 R17 2.60203 0.00401 0.00000 -0.00107 -0.00124 2.60079 R18 2.02419 -0.00018 0.00000 0.00031 0.00031 2.02450 R19 2.59990 0.00692 0.00000 -0.00268 -0.00225 2.59765 R20 2.02722 0.00119 0.00000 -0.00030 -0.00004 2.02717 R21 2.59325 0.00759 0.00000 -0.00258 -0.00231 2.59094 R22 4.74172 -0.00465 0.00000 -0.10805 -0.10782 4.63389 R23 5.66779 -0.00387 0.00000 -0.12413 -0.12379 5.54400 R24 5.60957 -0.00037 0.00000 0.02348 0.02290 5.63247 R25 5.91238 -0.00482 0.00000 -0.16539 -0.16593 5.74645 R26 2.03469 0.00168 0.00000 -0.00363 -0.00371 2.03098 R27 5.72468 0.00096 0.00000 -0.02300 -0.02371 5.70097 R28 4.28787 -0.00687 0.00000 0.05752 0.05719 4.34506 R29 5.27931 -0.00620 0.00000 0.04471 0.04472 5.32403 R30 5.03915 -0.00920 0.00000 0.01569 0.01606 5.05521 R31 2.03124 0.00048 0.00000 -0.00016 -0.00043 2.03081 R32 2.03892 0.00160 0.00000 -0.00114 -0.00101 2.03790 A1 2.13224 -0.00096 0.00000 0.00008 0.00031 2.13255 A2 1.86533 -0.00392 0.00000 -0.00402 -0.00447 1.86086 A3 2.28549 0.00489 0.00000 0.00390 0.00412 2.28961 A4 2.14042 -0.00072 0.00000 -0.00163 -0.00158 2.13884 A5 1.88070 -0.00520 0.00000 -0.00685 -0.00697 1.87374 A6 2.26189 0.00590 0.00000 0.00839 0.00844 2.27033 A7 1.89554 0.00843 0.00000 0.01131 0.01139 1.90693 A8 1.92193 -0.00106 0.00000 0.00356 0.00385 1.92579 A9 1.89030 0.00131 0.00000 0.00184 0.00166 1.89196 A10 1.95883 0.00026 0.00000 -0.00072 -0.00071 1.95812 A11 1.88686 -0.00092 0.00000 -0.00834 -0.00820 1.87866 A12 1.90620 0.00302 0.00000 0.01228 0.01180 1.91800 A13 1.89817 -0.00272 0.00000 -0.00929 -0.00913 1.88903 A14 1.93215 0.00065 0.00000 0.00148 0.00165 1.93380 A15 1.90088 -0.00170 0.00000 -0.00514 -0.00521 1.89567 A16 1.90318 0.00195 0.00000 0.01320 0.01307 1.91625 A17 1.89741 -0.00020 0.00000 -0.00267 -0.00271 1.89470 A18 1.99637 -0.00063 0.00000 -0.00725 -0.00732 1.98905 A19 1.82939 -0.00024 0.00000 0.00000 0.00011 1.82950 A20 1.61526 -0.00244 0.00000 -0.02899 -0.02897 1.58629 A21 2.08783 0.00078 0.00000 0.00052 0.00067 2.08850 A22 2.11167 -0.00080 0.00000 -0.00132 -0.00114 2.11053 A23 2.08190 -0.00003 0.00000 -0.00010 -0.00055 2.08135 A24 2.11680 -0.00153 0.00000 -0.00608 -0.00618 2.11062 A25 2.02620 0.00351 0.00000 0.01643 0.01662 2.04282 A26 2.13481 -0.00208 0.00000 -0.01160 -0.01174 2.12307 A27 2.04892 0.00137 0.00000 0.01636 0.01574 2.06466 A28 1.91190 -0.00044 0.00000 -0.00340 -0.00290 1.90900 A29 1.65746 -0.00500 0.00000 -0.02919 -0.02910 1.62836 A30 1.37690 -0.00451 0.00000 -0.02987 -0.02941 1.34749 A31 2.28912 -0.00334 0.00000 -0.02552 -0.02579 2.26333 A32 1.20727 -0.00041 0.00000 -0.00753 -0.00634 1.20092 A33 1.34950 -0.00110 0.00000 -0.01202 -0.01259 1.33691 A34 1.20793 0.00386 0.00000 0.02100 0.02105 1.22898 A35 1.48189 0.00373 0.00000 0.02744 0.02752 1.50940 A36 0.75747 0.00139 0.00000 -0.00123 -0.00121 0.75626 A37 2.04501 0.00280 0.00000 0.01536 0.01498 2.05999 A38 1.97351 -0.00250 0.00000 -0.05737 -0.05741 1.91609 A39 1.94069 0.00168 0.00000 0.00420 0.00365 1.94434 A40 2.00679 0.00096 0.00000 0.04749 0.04762 2.05442 A41 1.01516 0.00244 0.00000 0.01249 0.01240 1.02757 A42 1.36355 0.00281 0.00000 0.02241 0.02242 1.38597 A43 1.83250 0.00144 0.00000 0.01006 0.00968 1.84218 A44 1.98075 0.00211 0.00000 0.02367 0.02329 2.00404 A45 1.70104 -0.00276 0.00000 0.00449 0.00469 1.70573 A46 1.95368 -0.00369 0.00000 -0.02401 -0.02390 1.92979 A47 1.96928 -0.00396 0.00000 -0.03404 -0.03385 1.93543 A48 2.09728 0.00116 0.00000 0.01634 0.01527 2.11255 A49 2.17434 0.00131 0.00000 -0.00672 -0.00732 2.16701 A50 2.58070 0.00013 0.00000 -0.03069 -0.03064 2.55007 A51 1.38946 -0.00282 0.00000 -0.01201 -0.01123 1.37823 A52 1.03016 0.00245 0.00000 0.00790 0.00782 1.03798 A53 1.40658 0.00331 0.00000 0.00509 0.00502 1.41160 A54 1.96201 0.00328 0.00000 0.01365 0.01333 1.97534 A55 1.73413 -0.00527 0.00000 -0.00923 -0.00928 1.72485 A56 1.48104 -0.00499 0.00000 -0.01483 -0.01486 1.46619 A57 1.70886 -0.00499 0.00000 -0.01556 -0.01566 1.69320 A58 2.06762 0.00098 0.00000 0.00046 0.00023 2.06785 A59 1.78914 -0.00289 0.00000 -0.01169 -0.01171 1.77743 A60 2.06339 -0.00162 0.00000 0.00924 0.00927 2.07266 A61 1.37195 -0.00377 0.00000 -0.00552 -0.00525 1.36670 A62 2.00056 0.00151 0.00000 0.01131 0.01126 2.01182 A63 0.69267 0.00230 0.00000 0.01564 0.01555 0.70822 A64 1.83004 -0.00147 0.00000 -0.02974 -0.02984 1.80021 A65 2.23660 0.00165 0.00000 -0.00636 -0.00661 2.22999 A66 2.03035 0.00219 0.00000 0.01962 0.01836 2.04872 A67 1.39287 -0.00325 0.00000 -0.01850 -0.01830 1.37458 A68 1.78619 -0.00238 0.00000 -0.02850 -0.02855 1.75764 A69 1.79546 -0.00255 0.00000 -0.04009 -0.04030 1.75516 A70 1.94052 0.00136 0.00000 0.01664 0.01631 1.95683 A71 1.67899 -0.00561 0.00000 -0.04821 -0.04763 1.63135 A72 1.71128 -0.00544 0.00000 -0.03567 -0.03526 1.67602 A73 2.04681 -0.00398 0.00000 -0.02671 -0.02678 2.02003 A74 2.06759 0.00245 0.00000 0.01326 0.01225 2.07984 A75 0.76731 0.00246 0.00000 -0.00047 -0.00067 0.76665 A76 2.25805 0.00101 0.00000 0.00633 0.00609 2.26413 A77 1.50195 -0.00157 0.00000 0.00136 0.00197 1.50393 A78 3.25619 0.00096 0.00000 0.00883 0.00939 3.26558 A79 3.42526 0.00058 0.00000 0.00020 0.00099 3.42625 D1 2.98065 0.00028 0.00000 0.01809 0.01817 2.99882 D2 -0.14627 0.00014 0.00000 0.02061 0.02067 -0.12560 D3 -2.41337 -0.00538 0.00000 -0.04468 -0.04497 -2.45833 D4 -0.02466 -0.00006 0.00000 -0.00712 -0.00710 -0.03176 D5 1.73237 -0.00163 0.00000 0.01922 0.01934 1.75171 D6 1.94350 -0.00038 0.00000 0.03455 0.03515 1.97865 D7 0.83963 -0.00189 0.00000 0.01665 0.01633 0.85596 D8 0.74467 -0.00546 0.00000 -0.04180 -0.04210 0.70257 D9 3.13337 -0.00014 0.00000 -0.00424 -0.00423 3.12914 D10 -1.39278 -0.00170 0.00000 0.02210 0.02221 -1.37057 D11 -1.18165 -0.00045 0.00000 0.03743 0.03802 -1.14364 D12 -2.28552 -0.00197 0.00000 0.01953 0.01919 -2.26632 D13 -2.87293 0.00038 0.00000 -0.02187 -0.02184 -2.89478 D14 0.25005 -0.00067 0.00000 -0.02647 -0.02644 0.22362 D15 -0.26035 0.00170 0.00000 0.02180 0.02178 -0.23857 D16 2.06314 0.00610 0.00000 0.07047 0.07061 2.13375 D17 -1.23291 0.00416 0.00000 0.05645 0.05621 -1.17670 D18 -2.27219 0.00227 0.00000 0.04411 0.04435 -2.22784 D19 -2.67964 0.00200 0.00000 0.05179 0.05184 -2.62780 D20 2.86091 0.00044 0.00000 0.01661 0.01655 2.87746 D21 -1.09878 0.00484 0.00000 0.06528 0.06538 -1.03340 D22 1.88834 0.00290 0.00000 0.05125 0.05099 1.93933 D23 0.84907 0.00101 0.00000 0.03892 0.03913 0.88820 D24 0.44161 0.00074 0.00000 0.04660 0.04662 0.48824 D25 0.48676 -0.00299 0.00000 -0.01517 -0.01493 0.47183 D26 2.57201 -0.00391 0.00000 -0.02077 -0.02052 2.55148 D27 -1.72424 -0.00406 0.00000 -0.01653 -0.01629 -1.74053 D28 -1.57317 -0.00205 0.00000 -0.00821 -0.00820 -1.58137 D29 0.51207 -0.00297 0.00000 -0.01381 -0.01379 0.49828 D30 2.49901 -0.00312 0.00000 -0.00957 -0.00955 2.48946 D31 2.61431 0.00030 0.00000 0.00258 0.00250 2.61681 D32 -1.58363 -0.00061 0.00000 -0.00302 -0.00310 -1.58673 D33 0.40331 -0.00077 0.00000 0.00122 0.00114 0.40445 D34 1.14168 -0.00057 0.00000 -0.02318 -0.02295 1.11872 D35 -3.07945 -0.00013 0.00000 -0.02387 -0.02363 -3.10308 D36 -1.01679 -0.00222 0.00000 -0.03289 -0.03273 -1.04952 D37 0.44612 -0.00735 0.00000 -0.04269 -0.04312 0.40300 D38 -1.15810 0.00092 0.00000 0.02393 0.02378 -1.13432 D39 -1.39620 -0.00041 0.00000 0.00841 0.00834 -1.38787 D40 -1.81601 -0.00152 0.00000 0.01206 0.01207 -1.80394 D41 2.88349 0.00088 0.00000 0.02234 0.02254 2.90603 D42 2.58261 -0.00640 0.00000 -0.02997 -0.03025 2.55236 D43 0.97839 0.00188 0.00000 0.03665 0.03665 1.01504 D44 0.74029 0.00055 0.00000 0.02112 0.02121 0.76150 D45 0.32048 -0.00056 0.00000 0.02478 0.02494 0.34542 D46 -1.26321 0.00184 0.00000 0.03506 0.03541 -1.22780 D47 -1.64501 -0.00734 0.00000 -0.03834 -0.03871 -1.68372 D48 3.03396 0.00094 0.00000 0.02827 0.02819 3.06214 D49 2.79586 -0.00039 0.00000 0.01275 0.01274 2.80860 D50 2.37604 -0.00151 0.00000 0.01640 0.01648 2.39252 D51 0.79236 0.00089 0.00000 0.02668 0.02695 0.81931 D52 -0.99543 0.00626 0.00000 0.03076 0.03098 -0.96445 D53 0.88578 0.00146 0.00000 0.01730 0.01724 0.90302 D54 1.07204 0.00280 0.00000 0.03624 0.03635 1.10839 D55 0.41627 0.00044 0.00000 0.01964 0.01978 0.43605 D56 2.88932 -0.00151 0.00000 -0.00556 -0.00553 2.88379 D57 3.11398 0.00433 0.00000 0.02370 0.02388 3.13786 D58 -1.28800 -0.00047 0.00000 0.01025 0.01014 -1.27786 D59 -1.10174 0.00087 0.00000 0.02918 0.02926 -1.07248 D60 -1.75751 -0.00149 0.00000 0.01258 0.01269 -1.74482 D61 0.71554 -0.00344 0.00000 -0.01262 -0.01263 0.70291 D62 1.03765 0.00509 0.00000 0.03099 0.03114 1.06879 D63 2.91886 0.00028 0.00000 0.01753 0.01740 2.93626 D64 3.10512 0.00163 0.00000 0.03647 0.03652 -3.14155 D65 2.44935 -0.00073 0.00000 0.01987 0.01995 2.46930 D66 -1.36079 -0.00269 0.00000 -0.00533 -0.00537 -1.36615 D67 -2.75222 0.00359 0.00000 0.07851 0.07814 -2.67408 D68 1.33360 -0.00070 0.00000 0.04824 0.04805 1.38165 D69 -0.48397 -0.00034 0.00000 0.01021 0.01015 -0.47382 D70 -0.70917 -0.00083 0.00000 0.00409 0.00385 -0.70532 D71 0.65374 -0.00051 0.00000 0.00754 0.00716 0.66090 D72 0.12960 -0.00095 0.00000 -0.01544 -0.01533 0.11427 D73 -2.90329 0.00017 0.00000 -0.00223 -0.00206 -2.90535 D74 -3.07536 -0.00180 0.00000 -0.03164 -0.03149 -3.10686 D75 0.17494 -0.00068 0.00000 -0.01843 -0.01823 0.15671 D76 -2.46110 -0.00771 0.00000 -0.04412 -0.04426 -2.50537 D77 1.97613 -0.00144 0.00000 -0.03263 -0.03244 1.94369 D78 2.13971 -0.00273 0.00000 -0.03826 -0.03826 2.10145 D79 2.18249 -0.00017 0.00000 -0.02250 -0.02250 2.15999 D80 -0.03278 -0.00053 0.00000 -0.01419 -0.01396 -0.04675 D81 0.74475 -0.00691 0.00000 -0.02776 -0.02796 0.71679 D82 -1.10120 -0.00064 0.00000 -0.01627 -0.01614 -1.11734 D83 -0.93762 -0.00193 0.00000 -0.02190 -0.02195 -0.95958 D84 -0.89484 0.00063 0.00000 -0.00614 -0.00619 -0.90103 D85 -3.11012 0.00027 0.00000 0.00217 0.00234 -3.10777 D86 -0.78420 0.00699 0.00000 0.05012 0.05075 -0.73346 D87 0.64120 0.00073 0.00000 0.00685 0.00645 0.64765 D88 1.10266 0.00184 0.00000 0.00299 0.00296 1.10561 D89 1.35088 0.00169 0.00000 -0.01419 -0.01412 1.33676 D90 3.11434 -0.00140 0.00000 -0.02149 -0.02161 3.09273 D91 2.46732 0.00809 0.00000 0.06307 0.06372 2.53104 D92 -2.39046 0.00182 0.00000 0.01980 0.01942 -2.37105 D93 -1.92900 0.00293 0.00000 0.01594 0.01593 -1.91308 D94 -1.68079 0.00278 0.00000 -0.00123 -0.00115 -1.68193 D95 0.08268 -0.00031 0.00000 -0.00854 -0.00864 0.07404 D96 0.16854 -0.00039 0.00000 -0.00756 -0.00760 0.16094 D97 -2.08758 -0.00573 0.00000 -0.06430 -0.06467 -2.15225 D98 2.47697 -0.00359 0.00000 -0.05569 -0.05573 2.42124 D99 -2.70614 0.00127 0.00000 0.00304 0.00368 -2.70247 D100 1.32093 -0.00406 0.00000 -0.05369 -0.05339 1.26753 D101 -0.39771 -0.00193 0.00000 -0.04508 -0.04446 -0.44217 D102 2.55913 0.00423 0.00000 0.03041 0.03055 2.58968 D103 0.30302 -0.00110 0.00000 -0.02632 -0.02652 0.27649 D104 -1.41562 0.00103 0.00000 -0.01771 -0.01759 -1.43321 D105 -1.34204 0.00468 0.00000 0.01277 0.01271 -1.32933 D106 2.68503 -0.00066 0.00000 -0.04396 -0.04436 2.64066 D107 0.96639 0.00148 0.00000 -0.03535 -0.03543 0.93097 D108 2.79929 0.00171 0.00000 0.02041 0.02080 2.82009 D109 -1.46593 0.00266 0.00000 0.02856 0.02870 -1.43723 D110 -0.27975 0.00003 0.00000 -0.00657 -0.00645 -0.28619 D111 1.73822 0.00098 0.00000 0.00158 0.00145 1.73968 D112 -1.10405 0.00017 0.00000 0.00455 0.00452 -1.09953 D113 0.91392 0.00112 0.00000 0.01270 0.01242 0.92634 D114 2.32505 0.00079 0.00000 0.00474 0.00529 2.33035 D115 0.30557 -0.00216 0.00000 -0.02168 -0.02147 0.28410 D116 -1.84923 -0.00122 0.00000 -0.03715 -0.03695 -1.88618 D117 -2.05380 0.00003 0.00000 0.01199 0.01224 -2.04156 D118 -0.44544 0.00013 0.00000 -0.00911 -0.00890 -0.45433 D119 -2.46493 -0.00281 0.00000 -0.03552 -0.03566 -2.50058 D120 1.66346 -0.00187 0.00000 -0.05100 -0.05113 1.61233 D121 1.45889 -0.00063 0.00000 -0.00185 -0.00195 1.45695 D122 -0.71047 0.00411 0.00000 0.06238 0.06247 -0.64800 D123 -2.72996 0.00116 0.00000 0.03597 0.03570 -2.69426 D124 1.39843 0.00210 0.00000 0.02049 0.02023 1.41866 D125 1.19386 0.00334 0.00000 0.06964 0.06942 1.26328 D126 1.17386 0.00273 0.00000 0.01180 0.01212 1.18597 D127 -0.84563 -0.00021 0.00000 -0.01461 -0.01465 -0.86028 D128 -3.00043 0.00073 0.00000 -0.03009 -0.03012 -3.03055 D129 3.07819 0.00197 0.00000 0.01906 0.01906 3.09725 D130 1.21577 0.00222 0.00000 0.00786 0.00812 1.22389 D131 -0.80372 -0.00072 0.00000 -0.01855 -0.01865 -0.82236 D132 -2.95851 0.00022 0.00000 -0.03403 -0.03412 -2.99263 D133 3.12010 0.00146 0.00000 0.01512 0.01507 3.13517 D134 -2.82350 0.00181 0.00000 0.02058 0.02038 -2.80312 D135 -0.87938 0.00571 0.00000 0.03667 0.03632 -0.84306 D136 2.20317 0.00229 0.00000 0.01631 0.01642 2.21960 D137 1.08358 0.00492 0.00000 0.04620 0.04596 1.12954 D138 0.04962 -0.00141 0.00000 0.01207 0.01179 0.06141 D139 1.99374 0.00249 0.00000 0.02816 0.02773 2.02147 D140 -1.20689 -0.00093 0.00000 0.00779 0.00783 -1.19906 D141 -2.32648 0.00170 0.00000 0.03768 0.03737 -2.28911 D142 -0.88354 -0.00110 0.00000 -0.01090 -0.01084 -0.89437 D143 1.06059 0.00280 0.00000 0.00519 0.00510 1.06569 D144 -2.14005 -0.00062 0.00000 -0.01517 -0.01480 -2.15484 D145 3.02355 0.00201 0.00000 0.01472 0.01474 3.03829 D146 -0.86834 -0.00162 0.00000 -0.01420 -0.01421 -0.88255 D147 1.07578 0.00229 0.00000 0.00189 0.00174 1.07752 D148 -2.12485 -0.00114 0.00000 -0.01847 -0.01816 -2.14301 D149 3.03874 0.00150 0.00000 0.01142 0.01137 3.05012 D150 2.54611 0.00126 0.00000 0.02974 0.02971 2.57582 D151 0.46380 0.00141 0.00000 0.02880 0.02839 0.49219 D152 1.05387 0.00126 0.00000 0.00534 0.00566 1.05953 D153 -1.02844 0.00141 0.00000 0.00440 0.00434 -1.02410 Item Value Threshold Converged? Maximum Force 0.010004 0.000450 NO RMS Force 0.003040 0.000300 NO Maximum Displacement 0.189290 0.001800 NO RMS Displacement 0.031152 0.001200 NO Predicted change in Energy=-1.203809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654365 -0.559483 2.252962 2 6 0 1.699846 1.497131 3.234945 3 8 0 0.979022 0.311871 3.121690 4 8 0 1.482769 2.301253 4.089161 5 8 0 1.316090 -1.694465 2.100762 6 6 0 5.705685 1.068936 2.063332 7 6 0 5.686862 -0.443972 2.416544 8 1 0 5.383714 1.220359 1.043864 9 1 0 6.723940 1.425249 2.141820 10 1 0 5.826399 -1.045724 1.531843 11 1 0 6.497752 -0.648428 3.103639 12 6 0 4.269030 -0.000430 4.320080 13 1 0 3.850540 -0.413262 5.217135 14 6 0 4.570110 1.370730 4.260181 15 1 0 4.485991 1.991440 5.129297 16 6 0 2.777800 0.210134 1.669821 17 1 0 3.013258 0.060387 0.634015 18 6 0 2.742026 1.496477 2.142969 19 1 0 2.691278 2.333168 1.470319 20 6 0 4.428532 -0.773878 3.192924 21 1 0 4.149106 -1.805889 3.301418 22 6 0 4.829531 1.900010 3.018355 23 1 0 5.019702 2.957591 2.927080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279479 0.000000 3 O 1.403579 1.391854 0.000000 4 O 3.403657 1.193071 2.268789 0.000000 5 O 1.194060 3.408802 2.276245 4.466237 0.000000 6 C 4.370457 4.195566 4.902510 4.843098 5.187131 7 C 4.037466 4.509319 4.819988 5.292287 4.557093 8 H 4.305554 4.295151 4.954192 5.065524 5.114567 9 H 5.445374 5.142141 5.933282 5.659451 6.243328 10 H 4.261726 5.137617 5.278990 6.050558 4.592104 11 H 4.918329 5.257430 5.601686 5.901011 5.380481 12 C 3.379643 3.165583 3.515370 3.621370 4.063863 13 H 3.692003 3.493446 3.627991 3.774553 4.216242 14 C 4.031900 3.050492 3.913216 3.229055 4.964590 15 H 4.774789 3.405218 4.376102 3.193306 5.727668 16 C 1.481374 2.295204 2.313844 3.450085 2.439222 17 H 2.202684 3.248711 3.223334 4.393393 2.848022 18 C 2.328535 1.509486 2.338668 2.453783 3.495309 19 H 3.170985 2.189931 3.121616 2.884414 4.302374 20 C 2.936919 3.550349 3.617049 4.351688 3.424557 21 H 2.979349 4.112571 3.816627 4.959688 3.078956 22 C 4.088595 3.162934 4.166447 3.536727 5.109452 23 H 4.914238 3.639940 4.833715 3.780357 6.003430 6 7 8 9 10 6 C 0.000000 7 C 1.553706 0.000000 8 H 1.079773 2.178565 0.000000 9 H 1.081649 2.155224 1.744618 0.000000 10 H 2.183767 1.079014 2.359920 2.698770 0.000000 11 H 2.158459 1.082333 2.996017 2.297040 1.754737 12 C 2.881047 2.414627 3.669664 3.578262 3.360402 13 H 3.947777 3.349080 4.736616 4.592833 4.229115 14 C 2.491336 2.817672 3.321032 3.021491 3.855041 15 H 3.426194 3.838274 4.253379 3.775448 4.895175 16 C 3.076508 3.073775 2.864117 4.155876 3.300027 17 H 3.210807 3.252683 2.670688 4.231487 3.153306 18 C 2.995398 3.537265 2.874507 3.982552 4.043466 19 H 3.322137 4.193015 2.944388 4.187791 4.609737 20 C 2.510590 1.514926 3.083475 3.348116 2.187950 21 H 3.495771 2.236630 3.972277 4.291234 2.553930 22 C 1.539610 2.567381 2.160477 2.140677 3.446856 23 H 2.187157 3.503767 2.587854 2.422630 4.315551 11 12 13 14 15 11 H 0.000000 12 C 2.620464 0.000000 13 H 3.395572 1.072508 0.000000 14 C 3.021654 1.405104 2.148528 0.000000 15 H 3.888364 2.160891 2.488795 1.071317 0.000000 16 C 4.078113 3.048275 3.758036 3.356981 4.249581 17 H 4.329337 3.894577 4.682988 4.158108 5.109351 18 C 4.430461 3.051603 3.785023 2.800051 3.493502 19 H 5.103616 4.007009 4.788047 3.498517 4.089730 20 C 2.074942 1.376278 2.135778 2.399672 3.376363 21 H 2.625828 2.076472 2.387159 3.344754 4.227806 22 C 3.047093 2.370722 3.338306 1.374615 2.140667 23 H 3.901177 3.354675 4.239569 2.120711 2.463342 16 17 18 19 20 16 C 0.000000 17 H 1.072734 0.000000 18 C 1.371067 2.100682 0.000000 19 H 2.134141 2.443073 1.074749 0.000000 20 C 2.452150 3.040890 3.016823 3.954637 0.000000 21 H 2.933759 3.447923 3.771936 4.754995 1.074661 22 C 2.980575 3.516837 2.299308 2.675101 2.709420 23 H 3.762359 4.204492 2.817356 2.816667 3.787350 21 22 23 21 H 0.000000 22 C 3.778465 0.000000 23 H 4.856832 1.078413 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 -1.728995 -1.086224 -0.160628 2 6 0 -1.469149 1.178393 -0.164142 3 8 0 -2.302327 0.134619 0.227786 4 8 0 -1.593112 2.289571 0.252191 5 8 0 -2.177299 -2.137776 0.184397 6 6 0 2.456070 -0.089633 -0.930648 7 6 0 2.298189 -1.291176 0.041654 8 1 0 2.132450 -0.365053 -1.923283 9 1 0 3.505048 0.167988 -0.987582 10 1 0 2.363887 -2.226845 -0.491712 11 1 0 3.097522 -1.253215 0.770399 12 6 0 0.962823 0.064093 1.528419 13 1 0 0.522284 0.121818 2.504567 14 6 0 1.393102 1.239024 0.889111 15 1 0 1.384107 2.179726 1.401671 16 6 0 -0.547154 -0.754488 -0.989889 17 1 0 -0.345214 -1.359408 -1.852472 18 6 0 -0.450997 0.606917 -1.120871 19 1 0 -0.432849 1.070479 -2.090339 20 6 0 1.027685 -1.132362 0.851343 21 1 0 0.652371 -1.984254 1.388294 22 6 0 1.680518 1.151360 -0.452259 23 1 0 1.969758 2.042026 -0.987075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2466847 0.7930315 0.6196569 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.4797191433 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.562567278 A.U. after 15 cycles Convg = 0.4701D-08 -V/T = 2.0023 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 0.006704045 -0.012000611 0.006911726 2 6 0.005673909 0.009909940 0.013451001 3 8 0.012084345 -0.001542546 0.003968665 4 8 -0.003971303 -0.003236381 -0.007694907 5 8 -0.002643545 0.008410256 -0.002027330 6 6 -0.015195582 -0.004757049 -0.006886432 7 6 -0.006273315 0.009400266 -0.010592240 8 1 0.000194134 0.000480835 -0.002939546 9 1 -0.000394188 0.004043861 0.001292479 10 1 -0.002231510 -0.000858891 -0.000807355 11 1 0.002884788 -0.001983671 -0.002691114 12 6 -0.002938796 0.004932084 0.000842091 13 1 -0.005627991 0.001097376 -0.001982725 14 6 -0.004717073 -0.011144146 -0.000391191 15 1 -0.009333632 0.001135138 -0.001863870 16 6 -0.003735698 0.008331065 -0.008350263 17 1 0.011433929 -0.014826877 0.006977968 18 6 -0.009126860 0.001343577 -0.004846200 19 1 0.017620087 0.004391655 0.006778733 20 6 0.006592867 -0.008148601 0.021867849 21 1 -0.004312080 -0.000100425 -0.010831457 22 6 0.016997350 0.005645843 -0.000291645 23 1 -0.009683882 -0.000522698 0.000105766 ------------------------------------------------------------------- Cartesian Forces: Max 0.021867849 RMS 0.007573666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007833662 RMS 0.002454864 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02904 -0.00074 0.00125 0.00210 0.00341 Eigenvalues --- 0.00539 0.00568 0.00838 0.01034 0.01147 Eigenvalues --- 0.01206 0.01269 0.01309 0.01598 0.01678 Eigenvalues --- 0.01869 0.02236 0.02517 0.02847 0.02917 Eigenvalues --- 0.03149 0.03205 0.03425 0.03600 0.03820 Eigenvalues --- 0.04028 0.04639 0.04795 0.05341 0.05948 Eigenvalues --- 0.07152 0.07929 0.08789 0.09768 0.11891 Eigenvalues --- 0.12498 0.12829 0.13563 0.13936 0.16789 Eigenvalues --- 0.19710 0.20073 0.21411 0.24545 0.26177 Eigenvalues --- 0.26516 0.26895 0.27981 0.28513 0.29305 Eigenvalues --- 0.29639 0.31944 0.34029 0.35846 0.39319 Eigenvalues --- 0.39639 0.40409 0.40528 0.40588 0.40787 Eigenvalues --- 0.53852 0.63594 0.65150 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R30 R27 1 -0.37744 -0.30841 -0.27971 -0.24295 -0.23777 R23 R24 R25 D138 D76 1 -0.22343 -0.22112 -0.19775 0.14972 0.11617 RFO step: Lambda0=6.954643680D-06 Lambda=-2.75747215D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.03046750 RMS(Int)= 0.00050942 Iteration 2 RMS(Cart)= 0.00048072 RMS(Int)= 0.00026087 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00026087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65238 -0.00094 0.00000 -0.00443 -0.00426 2.64812 R2 2.25645 -0.00699 0.00000 -0.00272 -0.00272 2.25373 R3 2.79939 -0.00215 0.00000 -0.00177 -0.00193 2.79746 R4 2.63022 -0.00257 0.00000 -0.00188 -0.00161 2.62861 R5 2.25458 -0.00697 0.00000 -0.00315 -0.00315 2.25142 R6 2.85252 -0.00065 0.00000 -0.00723 -0.00722 2.84529 R7 2.93608 0.00059 0.00000 0.00064 0.00066 2.93674 R8 2.04047 -0.00017 0.00000 0.00155 0.00199 2.04247 R9 2.04402 0.00105 0.00000 0.00219 0.00219 2.04621 R10 2.90944 0.00060 0.00000 -0.00886 -0.00860 2.90085 R11 2.03904 0.00085 0.00000 0.00109 0.00109 2.04013 R12 2.04531 0.00083 0.00000 0.00194 0.00194 2.04725 R13 2.86279 0.00378 0.00000 0.00446 0.00427 2.86707 R14 5.41240 -0.00420 0.00000 -0.00647 -0.00608 5.40632 R15 2.02675 0.00012 0.00000 0.00004 0.00004 2.02679 R16 2.65526 -0.00259 0.00000 -0.00251 -0.00241 2.65285 R17 2.60079 0.00137 0.00000 -0.00561 -0.00577 2.59502 R18 2.02450 -0.00012 0.00000 0.00015 0.00015 2.02465 R19 2.59765 0.00422 0.00000 -0.00190 -0.00164 2.59600 R20 2.02717 0.00051 0.00000 -0.00160 -0.00148 2.02570 R21 2.59094 0.00507 0.00000 -0.00055 -0.00031 2.59063 R22 4.63389 -0.00355 0.00000 -0.11281 -0.11253 4.52136 R23 5.54400 -0.00335 0.00000 -0.13076 -0.13045 5.41355 R24 5.63247 -0.00083 0.00000 0.00025 -0.00022 5.63225 R25 5.74645 -0.00463 0.00000 -0.17612 -0.17658 5.56987 R26 2.03098 0.00121 0.00000 -0.00281 -0.00286 2.02813 R27 5.70097 0.00045 0.00000 -0.03308 -0.03356 5.66741 R28 4.34506 -0.00561 0.00000 0.02955 0.02930 4.37437 R29 5.32403 -0.00545 0.00000 0.01822 0.01820 5.34223 R30 5.05521 -0.00783 0.00000 -0.00887 -0.00859 5.04662 R31 2.03081 0.00050 0.00000 -0.00012 -0.00045 2.03036 R32 2.03790 0.00112 0.00000 -0.00061 -0.00048 2.03742 A1 2.13255 -0.00085 0.00000 -0.00021 -0.00002 2.13254 A2 1.86086 -0.00259 0.00000 -0.00396 -0.00435 1.85651 A3 2.28961 0.00344 0.00000 0.00414 0.00433 2.29395 A4 2.13884 -0.00072 0.00000 -0.00246 -0.00239 2.13645 A5 1.87374 -0.00346 0.00000 -0.00506 -0.00520 1.86853 A6 2.27033 0.00416 0.00000 0.00741 0.00748 2.27780 A7 1.90693 0.00571 0.00000 0.01014 0.01016 1.91709 A8 1.92579 -0.00068 0.00000 0.00294 0.00311 1.92890 A9 1.89196 0.00083 0.00000 0.00117 0.00103 1.89299 A10 1.95812 0.00020 0.00000 0.00031 0.00038 1.95850 A11 1.87866 -0.00074 0.00000 -0.00773 -0.00757 1.87109 A12 1.91800 0.00225 0.00000 0.01025 0.00983 1.92783 A13 1.88903 -0.00195 0.00000 -0.00770 -0.00759 1.88145 A14 1.93380 0.00059 0.00000 0.00209 0.00228 1.93607 A15 1.89567 -0.00130 0.00000 -0.00401 -0.00404 1.89162 A16 1.91625 0.00148 0.00000 0.01048 0.01024 1.92649 A17 1.89470 -0.00025 0.00000 -0.00289 -0.00295 1.89175 A18 1.98905 -0.00060 0.00000 -0.00723 -0.00727 1.98178 A19 1.82950 -0.00006 0.00000 0.00125 0.00140 1.83090 A20 1.58629 -0.00182 0.00000 -0.02824 -0.02826 1.55803 A21 2.08850 0.00040 0.00000 0.00002 0.00012 2.08862 A22 2.11053 -0.00061 0.00000 -0.00149 -0.00136 2.10917 A23 2.08135 0.00014 0.00000 0.00029 -0.00007 2.08129 A24 2.11062 -0.00117 0.00000 -0.00566 -0.00571 2.10491 A25 2.04282 0.00258 0.00000 0.01405 0.01413 2.05695 A26 2.12307 -0.00152 0.00000 -0.00971 -0.00980 2.11327 A27 2.06466 0.00120 0.00000 0.01554 0.01475 2.07941 A28 1.90900 -0.00032 0.00000 -0.00111 -0.00072 1.90828 A29 1.62836 -0.00412 0.00000 -0.02873 -0.02867 1.59969 A30 1.34749 -0.00367 0.00000 -0.03030 -0.02989 1.31759 A31 2.26333 -0.00297 0.00000 -0.02319 -0.02336 2.23997 A32 1.20092 -0.00016 0.00000 -0.01194 -0.01065 1.19027 A33 1.33691 -0.00112 0.00000 -0.01253 -0.01311 1.32380 A34 1.22898 0.00299 0.00000 0.02528 0.02539 1.25437 A35 1.50940 0.00294 0.00000 0.03239 0.03254 1.54194 A36 0.75626 0.00101 0.00000 0.00182 0.00182 0.75808 A37 2.05999 0.00234 0.00000 0.01620 0.01584 2.07582 A38 1.91609 -0.00244 0.00000 -0.05830 -0.05825 1.85784 A39 1.94434 0.00132 0.00000 -0.00033 -0.00090 1.94344 A40 2.05442 0.00086 0.00000 0.04538 0.04556 2.09998 A41 1.02757 0.00182 0.00000 0.01410 0.01408 1.04165 A42 1.38597 0.00220 0.00000 0.02493 0.02504 1.41101 A43 1.84218 0.00099 0.00000 0.00688 0.00655 1.84873 A44 2.00404 0.00182 0.00000 0.02173 0.02141 2.02545 A45 1.70573 -0.00216 0.00000 0.00305 0.00319 1.70892 A46 1.92979 -0.00314 0.00000 -0.01998 -0.01988 1.90991 A47 1.93543 -0.00337 0.00000 -0.02847 -0.02833 1.90710 A48 2.11255 0.00089 0.00000 0.01479 0.01389 2.12644 A49 2.16701 0.00124 0.00000 -0.00635 -0.00679 2.16022 A50 2.55007 -0.00020 0.00000 -0.02719 -0.02712 2.52295 A51 1.37823 -0.00235 0.00000 -0.01359 -0.01295 1.36528 A52 1.03798 0.00180 0.00000 0.00911 0.00903 1.04701 A53 1.41160 0.00250 0.00000 0.00842 0.00835 1.41995 A54 1.97534 0.00263 0.00000 0.01525 0.01499 1.99034 A55 1.72485 -0.00422 0.00000 -0.01634 -0.01640 1.70845 A56 1.46619 -0.00397 0.00000 -0.02381 -0.02395 1.44223 A57 1.69320 -0.00403 0.00000 -0.01909 -0.01917 1.67403 A58 2.06785 0.00070 0.00000 0.00032 -0.00015 2.06770 A59 1.77743 -0.00246 0.00000 -0.00739 -0.00734 1.77009 A60 2.07266 -0.00142 0.00000 0.01317 0.01333 2.08599 A61 1.36670 -0.00297 0.00000 -0.00300 -0.00272 1.36398 A62 2.01182 0.00140 0.00000 0.01181 0.01172 2.02354 A63 0.70822 0.00171 0.00000 0.01697 0.01690 0.72513 A64 1.80021 -0.00155 0.00000 -0.03024 -0.03030 1.76990 A65 2.22999 0.00095 0.00000 -0.00850 -0.00875 2.22124 A66 2.04872 0.00159 0.00000 0.01640 0.01530 2.06402 A67 1.37458 -0.00250 0.00000 -0.02047 -0.02027 1.35430 A68 1.75764 -0.00206 0.00000 -0.02878 -0.02887 1.72878 A69 1.75516 -0.00231 0.00000 -0.03978 -0.03998 1.71517 A70 1.95683 0.00109 0.00000 0.01402 0.01375 1.97058 A71 1.63135 -0.00432 0.00000 -0.04029 -0.03979 1.59156 A72 1.67602 -0.00411 0.00000 -0.02842 -0.02802 1.64799 A73 2.02003 -0.00293 0.00000 -0.01942 -0.01938 2.00066 A74 2.07984 0.00173 0.00000 0.01030 0.00950 2.08934 A75 0.76665 0.00182 0.00000 0.00322 0.00306 0.76971 A76 2.26413 0.00057 0.00000 0.00562 0.00545 2.26958 A77 1.50393 -0.00136 0.00000 -0.00122 -0.00072 1.50320 A78 3.26558 0.00104 0.00000 0.00360 0.00410 3.26968 A79 3.42625 0.00070 0.00000 0.00078 0.00127 3.42752 D1 2.99882 0.00070 0.00000 0.02171 0.02179 3.02061 D2 -0.12560 0.00055 0.00000 0.02347 0.02353 -0.10207 D3 -2.45833 -0.00488 0.00000 -0.05167 -0.05201 -2.51034 D4 -0.03176 -0.00009 0.00000 -0.00880 -0.00877 -0.04053 D5 1.75171 -0.00137 0.00000 0.01551 0.01563 1.76735 D6 1.97865 -0.00018 0.00000 0.03102 0.03167 2.01032 D7 0.85596 -0.00152 0.00000 0.01090 0.01062 0.86658 D8 0.70257 -0.00499 0.00000 -0.04962 -0.04998 0.65259 D9 3.12914 -0.00020 0.00000 -0.00675 -0.00674 3.12240 D10 -1.37057 -0.00148 0.00000 0.01756 0.01766 -1.35291 D11 -1.14364 -0.00029 0.00000 0.03307 0.03370 -1.10994 D12 -2.26632 -0.00163 0.00000 0.01295 0.01265 -2.25367 D13 -2.89478 -0.00027 0.00000 -0.02476 -0.02478 -2.91956 D14 0.22362 -0.00105 0.00000 -0.02899 -0.02900 0.19462 D15 -0.23857 0.00162 0.00000 0.02335 0.02334 -0.21524 D16 2.13375 0.00541 0.00000 0.06981 0.06992 2.20367 D17 -1.17670 0.00343 0.00000 0.05680 0.05661 -1.12010 D18 -2.22784 0.00209 0.00000 0.04481 0.04495 -2.18289 D19 -2.62780 0.00185 0.00000 0.04922 0.04927 -2.57853 D20 2.87746 0.00065 0.00000 0.01849 0.01845 2.89591 D21 -1.03340 0.00445 0.00000 0.06495 0.06503 -0.96837 D22 1.93933 0.00246 0.00000 0.05194 0.05172 1.99105 D23 0.88820 0.00112 0.00000 0.03995 0.04007 0.92826 D24 0.48824 0.00088 0.00000 0.04435 0.04438 0.53262 D25 0.47183 -0.00247 0.00000 -0.02077 -0.02056 0.45127 D26 2.55148 -0.00323 0.00000 -0.02556 -0.02533 2.52615 D27 -1.74053 -0.00323 0.00000 -0.02072 -0.02046 -1.76099 D28 -1.58137 -0.00167 0.00000 -0.01380 -0.01379 -1.59516 D29 0.49828 -0.00244 0.00000 -0.01859 -0.01856 0.47972 D30 2.48946 -0.00243 0.00000 -0.01374 -0.01368 2.47577 D31 2.61681 0.00008 0.00000 -0.00520 -0.00528 2.61153 D32 -1.58673 -0.00068 0.00000 -0.01000 -0.01005 -1.59678 D33 0.40445 -0.00068 0.00000 -0.00515 -0.00518 0.39927 D34 1.11872 -0.00047 0.00000 -0.02257 -0.02235 1.09637 D35 -3.10308 -0.00029 0.00000 -0.02408 -0.02385 -3.12693 D36 -1.04952 -0.00182 0.00000 -0.03211 -0.03195 -1.08147 D37 0.40300 -0.00599 0.00000 -0.03695 -0.03729 0.36571 D38 -1.13432 0.00062 0.00000 0.02354 0.02346 -1.11086 D39 -1.38787 -0.00050 0.00000 0.00766 0.00759 -1.38027 D40 -1.80394 -0.00140 0.00000 0.00899 0.00897 -1.79497 D41 2.90603 0.00083 0.00000 0.02388 0.02406 2.93008 D42 2.55236 -0.00509 0.00000 -0.02554 -0.02580 2.52656 D43 1.01504 0.00152 0.00000 0.03495 0.03495 1.04999 D44 0.76150 0.00040 0.00000 0.01906 0.01908 0.78058 D45 0.34542 -0.00050 0.00000 0.02040 0.02047 0.36589 D46 -1.22780 0.00173 0.00000 0.03529 0.03555 -1.19225 D47 -1.68372 -0.00586 0.00000 -0.03355 -0.03384 -1.71756 D48 3.06214 0.00075 0.00000 0.02694 0.02691 3.08905 D49 2.80860 -0.00037 0.00000 0.01106 0.01104 2.81964 D50 2.39252 -0.00127 0.00000 0.01239 0.01242 2.40494 D51 0.81931 0.00096 0.00000 0.02728 0.02750 0.84681 D52 -0.96445 0.00530 0.00000 0.03301 0.03320 -0.93125 D53 0.90302 0.00120 0.00000 0.02107 0.02098 0.92400 D54 1.10839 0.00234 0.00000 0.03892 0.03903 1.14742 D55 0.43605 0.00054 0.00000 0.02264 0.02267 0.45872 D56 2.88379 -0.00154 0.00000 -0.00815 -0.00815 2.87563 D57 3.13786 0.00378 0.00000 0.02734 0.02753 -3.11780 D58 -1.27786 -0.00031 0.00000 0.01539 0.01531 -1.26255 D59 -1.07248 0.00082 0.00000 0.03324 0.03335 -1.03913 D60 -1.74482 -0.00098 0.00000 0.01696 0.01700 -1.72782 D61 0.70291 -0.00305 0.00000 -0.01383 -0.01382 0.68909 D62 1.06879 0.00446 0.00000 0.03399 0.03414 1.10294 D63 2.93626 0.00036 0.00000 0.02204 0.02192 2.95819 D64 -3.14155 0.00150 0.00000 0.03989 0.03997 -3.10158 D65 2.46930 -0.00030 0.00000 0.02361 0.02361 2.49291 D66 -1.36615 -0.00238 0.00000 -0.00718 -0.00721 -1.37336 D67 -2.67408 0.00334 0.00000 0.08105 0.08088 -2.59320 D68 1.38165 -0.00038 0.00000 0.04554 0.04527 1.42692 D69 -0.47382 -0.00014 0.00000 0.01214 0.01204 -0.46178 D70 -0.70532 -0.00061 0.00000 0.00539 0.00506 -0.70026 D71 0.66090 -0.00038 0.00000 0.00755 0.00722 0.66812 D72 0.11427 -0.00073 0.00000 -0.01441 -0.01431 0.09996 D73 -2.90535 0.00035 0.00000 -0.00183 -0.00166 -2.90701 D74 -3.10686 -0.00161 0.00000 -0.03126 -0.03115 -3.13801 D75 0.15671 -0.00053 0.00000 -0.01868 -0.01850 0.13821 D76 -2.50537 -0.00652 0.00000 -0.04236 -0.04251 -2.54787 D77 1.94369 -0.00136 0.00000 -0.02515 -0.02501 1.91868 D78 2.10145 -0.00247 0.00000 -0.02836 -0.02827 2.07318 D79 2.15999 -0.00034 0.00000 -0.01718 -0.01719 2.14281 D80 -0.04675 -0.00023 0.00000 -0.00752 -0.00733 -0.05408 D81 0.71679 -0.00567 0.00000 -0.02536 -0.02553 0.69126 D82 -1.11734 -0.00051 0.00000 -0.00815 -0.00804 -1.12537 D83 -0.95958 -0.00162 0.00000 -0.01136 -0.01130 -0.97088 D84 -0.90103 0.00051 0.00000 -0.00018 -0.00022 -0.90125 D85 -3.10777 0.00062 0.00000 0.00948 0.00964 -3.09813 D86 -0.73346 0.00594 0.00000 0.04830 0.04878 -0.68467 D87 0.64765 0.00083 0.00000 0.00384 0.00356 0.65121 D88 1.10561 0.00163 0.00000 0.00313 0.00306 1.10868 D89 1.33676 0.00152 0.00000 -0.01032 -0.01043 1.32633 D90 3.09273 -0.00114 0.00000 -0.01855 -0.01862 3.07411 D91 2.53104 0.00700 0.00000 0.06066 0.06118 2.59222 D92 -2.37105 0.00189 0.00000 0.01620 0.01597 -2.35508 D93 -1.91308 0.00269 0.00000 0.01549 0.01547 -1.89761 D94 -1.68193 0.00258 0.00000 0.00204 0.00198 -1.67996 D95 0.07404 -0.00008 0.00000 -0.00619 -0.00622 0.06782 D96 0.16094 -0.00054 0.00000 -0.00773 -0.00776 0.15318 D97 -2.15225 -0.00515 0.00000 -0.06127 -0.06156 -2.21381 D98 2.42124 -0.00342 0.00000 -0.04919 -0.04923 2.37201 D99 -2.70247 0.00113 0.00000 -0.00095 -0.00049 -2.70296 D100 1.26753 -0.00348 0.00000 -0.05450 -0.05429 1.21324 D101 -0.44217 -0.00175 0.00000 -0.04241 -0.04196 -0.48413 D102 2.58968 0.00371 0.00000 0.03474 0.03489 2.62457 D103 0.27649 -0.00090 0.00000 -0.01881 -0.01891 0.25758 D104 -1.43321 0.00083 0.00000 -0.00672 -0.00658 -1.43978 D105 -1.32933 0.00365 0.00000 0.01423 0.01423 -1.31511 D106 2.64066 -0.00096 0.00000 -0.03932 -0.03957 2.60109 D107 0.93097 0.00078 0.00000 -0.02723 -0.02724 0.90372 D108 2.82009 0.00155 0.00000 0.01325 0.01361 2.83370 D109 -1.43723 0.00235 0.00000 0.02230 0.02252 -1.41471 D110 -0.28619 -0.00006 0.00000 -0.01018 -0.01005 -0.29624 D111 1.73968 0.00074 0.00000 -0.00113 -0.00114 1.73853 D112 -1.09953 0.00008 0.00000 -0.00096 -0.00093 -1.10046 D113 0.92634 0.00088 0.00000 0.00809 0.00798 0.93432 D114 2.33035 0.00061 0.00000 0.00805 0.00851 2.33885 D115 0.28410 -0.00192 0.00000 -0.01713 -0.01706 0.26704 D116 -1.88618 -0.00140 0.00000 -0.03346 -0.03328 -1.91946 D117 -2.04156 0.00006 0.00000 0.01019 0.01039 -2.03116 D118 -0.45433 0.00012 0.00000 -0.00880 -0.00861 -0.46294 D119 -2.50058 -0.00241 0.00000 -0.03398 -0.03417 -2.53476 D120 1.61233 -0.00188 0.00000 -0.05032 -0.05040 1.56193 D121 1.45695 -0.00043 0.00000 -0.00667 -0.00672 1.45022 D122 -0.64800 0.00376 0.00000 0.06573 0.06570 -0.58230 D123 -2.69426 0.00123 0.00000 0.04055 0.04014 -2.65412 D124 1.41866 0.00175 0.00000 0.02422 0.02391 1.44257 D125 1.26328 0.00321 0.00000 0.06787 0.06759 1.33087 D126 1.18597 0.00223 0.00000 0.01503 0.01535 1.20132 D127 -0.86028 -0.00030 0.00000 -0.01015 -0.01022 -0.87050 D128 -3.03055 0.00022 0.00000 -0.02649 -0.02644 -3.05699 D129 3.09725 0.00168 0.00000 0.01716 0.01723 3.11448 D130 1.22389 0.00181 0.00000 0.01178 0.01203 1.23592 D131 -0.82236 -0.00073 0.00000 -0.01340 -0.01354 -0.83590 D132 -2.99263 -0.00020 0.00000 -0.02974 -0.02976 -3.02240 D133 3.13517 0.00125 0.00000 0.01392 0.01391 -3.13410 D134 -2.80312 0.00141 0.00000 0.00934 0.00915 -2.79397 D135 -0.84306 0.00466 0.00000 0.02810 0.02780 -0.81526 D136 2.21960 0.00188 0.00000 0.01515 0.01533 2.23493 D137 1.12954 0.00429 0.00000 0.03994 0.03969 1.16923 D138 0.06141 -0.00158 0.00000 0.00202 0.00174 0.06315 D139 2.02147 0.00167 0.00000 0.02077 0.02039 2.04186 D140 -1.19906 -0.00111 0.00000 0.00783 0.00792 -1.19114 D141 -2.28911 0.00130 0.00000 0.03261 0.03228 -2.25684 D142 -0.89437 -0.00111 0.00000 -0.01623 -0.01618 -0.91055 D143 1.06569 0.00214 0.00000 0.00253 0.00248 1.06817 D144 -2.15484 -0.00064 0.00000 -0.01042 -0.00999 -2.16484 D145 3.03829 0.00177 0.00000 0.01437 0.01436 3.05265 D146 -0.88255 -0.00153 0.00000 -0.01924 -0.01926 -0.90180 D147 1.07752 0.00171 0.00000 -0.00048 -0.00061 1.07691 D148 -2.14301 -0.00106 0.00000 -0.01343 -0.01308 -2.15609 D149 3.05012 0.00135 0.00000 0.01136 0.01128 3.06140 D150 2.57582 0.00112 0.00000 0.02724 0.02713 2.60295 D151 0.49219 0.00107 0.00000 0.02454 0.02421 0.51640 D152 1.05953 0.00112 0.00000 0.00756 0.00776 1.06730 D153 -1.02410 0.00107 0.00000 0.00486 0.00484 -1.01926 Item Value Threshold Converged? Maximum Force 0.007834 0.000450 NO RMS Force 0.002455 0.000300 NO Maximum Displacement 0.166978 0.001800 NO RMS Displacement 0.030430 0.001200 NO Predicted change in Energy=-1.087162D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.703157 -0.571705 2.308427 2 6 0 1.720973 1.520699 3.226754 3 8 0 1.035832 0.311581 3.167610 4 8 0 1.483587 2.349600 4.048953 5 8 0 1.374380 -1.711887 2.189123 6 6 0 5.697078 1.083782 2.062389 7 6 0 5.659193 -0.435495 2.387134 8 1 0 5.382617 1.261376 1.043684 9 1 0 6.720686 1.426861 2.146049 10 1 0 5.776151 -1.024630 1.490049 11 1 0 6.481481 -0.662732 3.054872 12 6 0 4.235313 -0.012026 4.304990 13 1 0 3.787694 -0.427308 5.186750 14 6 0 4.540844 1.357407 4.259826 15 1 0 4.416208 1.972963 5.127841 16 6 0 2.806628 0.199234 1.692437 17 1 0 3.070457 0.007991 0.671212 18 6 0 2.754712 1.496614 2.132299 19 1 0 2.738681 2.325325 1.450521 20 6 0 4.409482 -0.775897 3.177199 21 1 0 4.120350 -1.807449 3.258964 22 6 0 4.844950 1.907245 3.038197 23 1 0 5.022896 2.967654 2.958875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.285125 0.000000 3 O 1.401325 1.391001 0.000000 4 O 3.407589 1.191402 2.265121 0.000000 5 O 1.192620 3.412685 2.272988 4.468397 0.000000 6 C 4.330425 4.166059 4.852322 4.827239 5.149519 7 C 3.959163 4.476743 4.747919 5.287162 4.475267 8 H 4.300952 4.270911 4.930285 5.041657 5.120379 9 H 5.403354 5.116039 5.882602 5.647981 6.199725 10 H 4.179015 5.093065 5.202913 6.029886 4.509614 11 H 4.837132 5.240166 5.533271 5.919567 5.285142 12 C 3.272815 3.135880 3.411017 3.635221 3.943521 13 H 3.556809 3.450746 3.492224 3.783478 4.057092 14 C 3.947391 3.007586 3.817303 3.221138 4.871845 15 H 4.667449 3.329108 4.246132 3.147399 5.609537 16 C 1.480351 2.297617 2.307483 3.453647 2.439347 17 H 2.210437 3.261931 3.234791 4.405727 2.852843 18 C 2.326958 1.505665 2.330391 2.452938 3.493283 19 H 3.193916 2.199581 3.146944 2.885775 4.325036 20 C 2.849676 3.536225 3.544604 4.369158 3.326292 21 H 2.876353 4.103001 3.743379 4.985746 2.948566 22 C 4.068000 3.153443 4.131861 3.537805 5.085657 23 H 4.896000 3.614987 4.795308 3.754593 5.983502 6 7 8 9 10 6 C 0.000000 7 C 1.554058 0.000000 8 H 1.080827 2.181908 0.000000 9 H 1.082809 2.157141 1.741558 0.000000 10 H 2.186144 1.079593 2.362188 2.707820 0.000000 11 H 2.156530 1.083360 2.992419 2.291196 1.754175 12 C 2.892544 2.425888 3.684288 3.592840 3.365032 13 H 3.961157 3.367555 4.749782 4.613702 4.239853 14 C 2.498094 2.823504 3.325864 3.037200 3.856390 15 H 3.439224 3.854498 4.256835 3.807877 4.905970 16 C 3.045323 3.003767 2.860899 4.127068 3.218210 17 H 3.160987 3.137296 2.656274 4.184795 3.009582 18 C 2.972009 3.497713 2.854174 3.966612 3.987262 19 H 3.266179 4.126592 2.878872 4.140937 4.522166 20 C 2.521727 1.517187 3.106342 3.355157 2.185436 21 H 3.503866 2.238389 3.989796 4.296637 2.546280 22 C 1.535062 2.564236 2.164328 2.131920 3.443804 23 H 2.192528 3.509014 2.590124 2.432533 4.320089 11 12 13 14 15 11 H 0.000000 12 C 2.651694 0.000000 13 H 3.443372 1.072531 0.000000 14 C 3.049417 1.403829 2.147471 0.000000 15 H 3.938202 2.156384 2.481895 1.071398 0.000000 16 C 4.012949 2.985165 3.683106 3.307621 4.187943 17 H 4.215067 3.815971 4.592821 4.106229 5.053089 18 C 4.404852 3.031297 3.754757 2.781370 3.458431 19 H 5.050839 3.981345 4.757817 3.475176 4.057207 20 C 2.078689 1.373224 2.132235 2.395896 3.370649 21 H 2.631914 2.081089 2.394120 3.345872 4.227500 22 C 3.046849 2.379080 3.344279 1.373746 2.134185 23 H 3.913615 3.363154 4.244398 2.125498 2.462091 16 17 18 19 20 16 C 0.000000 17 H 1.071952 0.000000 18 C 1.370901 2.109614 0.000000 19 H 2.140889 2.467274 1.073238 0.000000 20 C 2.392602 2.947447 2.999065 3.923082 0.000000 21 H 2.864725 3.330849 3.748490 4.717976 1.074423 22 C 2.980458 3.515482 2.314815 2.670557 2.721801 23 H 3.765616 4.219601 2.826986 2.811646 3.799752 21 22 23 21 H 0.000000 22 C 3.791139 0.000000 23 H 4.868907 1.078158 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 -1.671339 -1.102605 -0.177153 2 6 0 -1.469124 1.173555 -0.178737 3 8 0 -2.260978 0.103455 0.224668 4 8 0 -1.635325 2.280449 0.229432 5 8 0 -2.101666 -2.162983 0.158646 6 6 0 2.458027 -0.016127 -0.898596 7 6 0 2.280122 -1.265593 0.008202 8 1 0 2.167425 -0.241224 -1.914996 9 1 0 3.508042 0.247723 -0.916647 10 1 0 2.348667 -2.174676 -0.570063 11 1 0 3.074129 -1.268674 0.745231 12 6 0 0.888616 0.010994 1.531018 13 1 0 0.399559 0.025597 2.485445 14 6 0 1.317671 1.215521 0.951568 15 1 0 1.244065 2.137527 1.492289 16 6 0 -0.498494 -0.738563 -1.003800 17 1 0 -0.246731 -1.347275 -1.849475 18 6 0 -0.434998 0.625412 -1.125917 19 1 0 -0.371327 1.105706 -2.083572 20 6 0 0.999696 -1.155225 0.814541 21 1 0 0.617462 -2.038485 1.292174 22 6 0 1.678183 1.197528 -0.373908 23 1 0 1.952302 2.117025 -0.865649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2445273 0.8142675 0.6304245 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.3142880127 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.573373705 A.U. after 15 cycles Convg = 0.4455D-08 -V/T = 2.0022 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 0.005925793 -0.007063809 0.006478685 2 6 0.005737762 0.006209922 0.009212133 3 8 0.009376269 -0.001942495 0.004937325 4 8 -0.003983645 -0.000719676 -0.005530689 5 8 -0.002837715 0.004999293 -0.002508345 6 6 -0.011919031 -0.003617070 -0.005975387 7 6 -0.005105150 0.007928942 -0.007562390 8 1 -0.000494349 0.000901177 -0.001760175 9 1 -0.000289842 0.002764003 0.001059004 10 1 -0.002055154 -0.000402543 -0.000614987 11 1 0.002216690 -0.001946620 -0.002606972 12 6 -0.001617617 0.003633015 0.001707443 13 1 -0.004792260 0.001232007 -0.001790904 14 6 -0.002681910 -0.007136858 -0.000324468 15 1 -0.008101369 0.000965769 -0.001885206 16 6 -0.004228937 0.008326609 -0.008090013 17 1 0.009866800 -0.013161532 0.007310634 18 6 -0.008058352 0.000153770 -0.006275824 19 1 0.015987963 0.004080353 0.006762852 20 6 0.007003383 -0.006352092 0.016789502 21 1 -0.003738271 0.000250658 -0.009754425 22 6 0.012431963 0.001973104 -0.000097701 23 1 -0.008643023 -0.001075927 0.000519909 ------------------------------------------------------------------- Cartesian Forces: Max 0.016789502 RMS 0.006191174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006677179 RMS 0.001930804 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02900 -0.00018 0.00116 0.00207 0.00340 Eigenvalues --- 0.00542 0.00562 0.00834 0.01031 0.01152 Eigenvalues --- 0.01204 0.01265 0.01307 0.01591 0.01676 Eigenvalues --- 0.01874 0.02233 0.02509 0.02838 0.02908 Eigenvalues --- 0.03144 0.03205 0.03413 0.03590 0.03803 Eigenvalues --- 0.04011 0.04627 0.04765 0.05321 0.05934 Eigenvalues --- 0.07145 0.07894 0.08765 0.09731 0.11867 Eigenvalues --- 0.12479 0.12815 0.13526 0.13885 0.16737 Eigenvalues --- 0.19659 0.20053 0.21393 0.24521 0.26159 Eigenvalues --- 0.26513 0.26847 0.27932 0.28487 0.29275 Eigenvalues --- 0.29586 0.31901 0.34000 0.35825 0.39259 Eigenvalues --- 0.39638 0.40408 0.40523 0.40588 0.40786 Eigenvalues --- 0.53754 0.63591 0.65158 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R30 R27 1 -0.37868 -0.30734 -0.28083 -0.24224 -0.23529 R23 R24 R25 D138 D76 1 -0.22025 -0.22024 -0.19399 0.14690 0.11733 RFO step: Lambda0=6.110868337D-08 Lambda=-2.25462542D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.03101599 RMS(Int)= 0.00056848 Iteration 2 RMS(Cart)= 0.00052983 RMS(Int)= 0.00029683 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00029683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64812 -0.00046 0.00000 -0.00318 -0.00289 2.64523 R2 2.25373 -0.00375 0.00000 -0.00019 -0.00019 2.25354 R3 2.79746 -0.00117 0.00000 0.00062 0.00047 2.79793 R4 2.62861 -0.00148 0.00000 0.00043 0.00075 2.62936 R5 2.25142 -0.00352 0.00000 -0.00007 -0.00007 2.25136 R6 2.84529 -0.00052 0.00000 -0.00805 -0.00813 2.83716 R7 2.93674 0.00013 0.00000 0.00082 0.00100 2.93774 R8 2.04247 -0.00030 0.00000 0.00156 0.00222 2.04469 R9 2.04621 0.00068 0.00000 0.00183 0.00183 2.04805 R10 2.90085 0.00040 0.00000 -0.00649 -0.00615 2.89469 R11 2.04013 0.00051 0.00000 0.00091 0.00091 2.04104 R12 2.04725 0.00048 0.00000 0.00153 0.00153 2.04878 R13 2.86707 0.00249 0.00000 0.00252 0.00248 2.86955 R14 5.40632 -0.00365 0.00000 0.00834 0.00855 5.41487 R15 2.02679 0.00005 0.00000 -0.00005 -0.00005 2.02674 R16 2.65285 -0.00188 0.00000 -0.00206 -0.00188 2.65097 R17 2.59502 0.00189 0.00000 0.00168 0.00158 2.59660 R18 2.02465 -0.00003 0.00000 0.00018 0.00018 2.02483 R19 2.59600 0.00280 0.00000 -0.00199 -0.00172 2.59428 R20 2.02570 0.00016 0.00000 -0.00171 -0.00147 2.02422 R21 2.59063 0.00315 0.00000 0.00079 0.00113 2.59176 R22 4.52136 -0.00245 0.00000 -0.10609 -0.10581 4.41556 R23 5.41355 -0.00278 0.00000 -0.13023 -0.12984 5.28371 R24 5.63225 -0.00101 0.00000 0.00340 0.00267 5.63492 R25 5.56987 -0.00414 0.00000 -0.18291 -0.18353 5.38633 R26 2.02813 0.00076 0.00000 -0.00187 -0.00178 2.02635 R27 5.66741 0.00020 0.00000 -0.02930 -0.02985 5.63756 R28 4.37437 -0.00457 0.00000 0.02491 0.02459 4.39895 R29 5.34223 -0.00485 0.00000 0.01050 0.01044 5.35267 R30 5.04662 -0.00668 0.00000 -0.01349 -0.01316 5.03346 R31 2.03036 0.00046 0.00000 -0.00003 -0.00024 2.03012 R32 2.03742 0.00054 0.00000 -0.00048 -0.00025 2.03717 A1 2.13254 -0.00064 0.00000 0.00035 0.00055 2.13309 A2 1.85651 -0.00154 0.00000 -0.00237 -0.00276 1.85374 A3 2.29395 0.00218 0.00000 0.00197 0.00217 2.29611 A4 2.13645 -0.00043 0.00000 -0.00147 -0.00131 2.13514 A5 1.86853 -0.00207 0.00000 -0.00356 -0.00388 1.86465 A6 2.27780 0.00248 0.00000 0.00496 0.00512 2.28293 A7 1.91709 0.00349 0.00000 0.00785 0.00787 1.92496 A8 1.92890 -0.00040 0.00000 0.00488 0.00515 1.93405 A9 1.89299 0.00047 0.00000 -0.00049 -0.00060 1.89239 A10 1.95850 0.00019 0.00000 0.00043 0.00040 1.95890 A11 1.87109 -0.00056 0.00000 -0.00618 -0.00609 1.86500 A12 1.92783 0.00151 0.00000 0.00537 0.00493 1.93276 A13 1.88145 -0.00129 0.00000 -0.00472 -0.00455 1.87690 A14 1.93607 0.00047 0.00000 0.00124 0.00135 1.93742 A15 1.89162 -0.00090 0.00000 -0.00205 -0.00205 1.88957 A16 1.92649 0.00108 0.00000 0.00899 0.00882 1.93531 A17 1.89175 -0.00027 0.00000 -0.00362 -0.00366 1.88809 A18 1.98178 -0.00057 0.00000 -0.00702 -0.00706 1.97472 A19 1.83090 0.00009 0.00000 0.00233 0.00244 1.83334 A20 1.55803 -0.00126 0.00000 -0.02799 -0.02811 1.52992 A21 2.08862 0.00027 0.00000 0.00048 0.00054 2.08916 A22 2.10917 -0.00022 0.00000 -0.00187 -0.00178 2.10739 A23 2.08129 -0.00013 0.00000 -0.00028 -0.00060 2.08069 A24 2.10491 -0.00085 0.00000 -0.00397 -0.00402 2.10088 A25 2.05695 0.00184 0.00000 0.01042 0.01047 2.06742 A26 2.11327 -0.00111 0.00000 -0.00767 -0.00772 2.10554 A27 2.07941 0.00098 0.00000 0.01294 0.01234 2.09176 A28 1.90828 -0.00030 0.00000 -0.00269 -0.00249 1.90579 A29 1.59969 -0.00318 0.00000 -0.01770 -0.01740 1.58229 A30 1.31759 -0.00276 0.00000 -0.01776 -0.01703 1.30057 A31 2.23997 -0.00259 0.00000 -0.02496 -0.02503 2.21495 A32 1.19027 0.00006 0.00000 -0.00465 -0.00296 1.18731 A33 1.32380 -0.00110 0.00000 -0.02229 -0.02276 1.30104 A34 1.25437 0.00222 0.00000 0.02215 0.02231 1.27668 A35 1.54194 0.00223 0.00000 0.03072 0.03094 1.57288 A36 0.75808 0.00074 0.00000 -0.00027 -0.00019 0.75789 A37 2.07582 0.00196 0.00000 0.01762 0.01726 2.09308 A38 1.85784 -0.00236 0.00000 -0.06684 -0.06680 1.79104 A39 1.94344 0.00107 0.00000 0.00198 0.00133 1.94477 A40 2.09998 0.00076 0.00000 0.04688 0.04701 2.14698 A41 1.04165 0.00132 0.00000 0.01180 0.01183 1.05348 A42 1.41101 0.00169 0.00000 0.02335 0.02353 1.43453 A43 1.84873 0.00075 0.00000 0.00746 0.00734 1.85606 A44 2.02545 0.00141 0.00000 0.01860 0.01827 2.04372 A45 1.70892 -0.00152 0.00000 0.01206 0.01219 1.72111 A46 1.90991 -0.00266 0.00000 -0.02143 -0.02127 1.88864 A47 1.90710 -0.00289 0.00000 -0.03296 -0.03279 1.87431 A48 2.12644 0.00069 0.00000 0.01348 0.01248 2.13892 A49 2.16022 0.00118 0.00000 -0.00171 -0.00237 2.15785 A50 2.52295 -0.00043 0.00000 -0.03378 -0.03370 2.48925 A51 1.36528 -0.00194 0.00000 -0.01330 -0.01253 1.35275 A52 1.04701 0.00130 0.00000 0.00728 0.00730 1.05430 A53 1.41995 0.00184 0.00000 0.00741 0.00744 1.42739 A54 1.99034 0.00198 0.00000 0.01451 0.01429 2.00463 A55 1.70845 -0.00322 0.00000 -0.01405 -0.01422 1.69423 A56 1.44223 -0.00301 0.00000 -0.02153 -0.02166 1.42057 A57 1.67403 -0.00314 0.00000 -0.02053 -0.02075 1.65328 A58 2.06770 0.00050 0.00000 0.00074 0.00026 2.06796 A59 1.77009 -0.00198 0.00000 -0.00590 -0.00587 1.76422 A60 2.08599 -0.00110 0.00000 0.01706 0.01719 2.10318 A61 1.36398 -0.00219 0.00000 0.00094 0.00125 1.36524 A62 2.02354 0.00121 0.00000 0.01064 0.01055 2.03409 A63 0.72513 0.00124 0.00000 0.01743 0.01738 0.74251 A64 1.76990 -0.00159 0.00000 -0.03575 -0.03586 1.73404 A65 2.22124 0.00038 0.00000 -0.01106 -0.01134 2.20990 A66 2.06402 0.00129 0.00000 0.01608 0.01527 2.07929 A67 1.35430 -0.00187 0.00000 -0.01674 -0.01658 1.33772 A68 1.72878 -0.00173 0.00000 -0.02869 -0.02884 1.69994 A69 1.71517 -0.00200 0.00000 -0.04328 -0.04356 1.67162 A70 1.97058 0.00086 0.00000 0.01096 0.01072 1.98130 A71 1.59156 -0.00293 0.00000 -0.03522 -0.03476 1.55680 A72 1.64799 -0.00280 0.00000 -0.02026 -0.01996 1.62804 A73 2.00066 -0.00192 0.00000 -0.01053 -0.01055 1.99011 A74 2.08934 0.00089 0.00000 0.00633 0.00564 2.09498 A75 0.76971 0.00131 0.00000 0.00320 0.00310 0.77281 A76 2.26958 0.00023 0.00000 0.00398 0.00372 2.27331 A77 1.50320 -0.00116 0.00000 -0.00234 -0.00177 1.50144 A78 3.26968 0.00104 0.00000 0.00829 0.00938 3.27907 A79 3.42752 0.00062 0.00000 -0.01049 -0.00975 3.41777 D1 3.02061 0.00098 0.00000 0.02601 0.02607 3.04668 D2 -0.10207 0.00090 0.00000 0.02816 0.02822 -0.07385 D3 -2.51034 -0.00436 0.00000 -0.05431 -0.05456 -2.56490 D4 -0.04053 -0.00018 0.00000 -0.01149 -0.01150 -0.05204 D5 1.76735 -0.00116 0.00000 0.01606 0.01609 1.78344 D6 2.01032 -0.00005 0.00000 0.03412 0.03458 2.04490 D7 0.86658 -0.00141 0.00000 0.00222 0.00199 0.86857 D8 0.65259 -0.00440 0.00000 -0.05185 -0.05209 0.60050 D9 3.12240 -0.00022 0.00000 -0.00903 -0.00904 3.11336 D10 -1.35291 -0.00120 0.00000 0.01851 0.01856 -1.33435 D11 -1.10994 -0.00009 0.00000 0.03658 0.03705 -1.07289 D12 -2.25367 -0.00145 0.00000 0.00467 0.00446 -2.24922 D13 -2.91956 -0.00082 0.00000 -0.03111 -0.03111 -2.95067 D14 0.19462 -0.00135 0.00000 -0.03339 -0.03339 0.16123 D15 -0.21524 0.00153 0.00000 0.02542 0.02536 -0.18988 D16 2.20367 0.00474 0.00000 0.07172 0.07174 2.27540 D17 -1.12010 0.00276 0.00000 0.05549 0.05516 -1.06493 D18 -2.18289 0.00177 0.00000 0.04303 0.04323 -2.13966 D19 -2.57853 0.00160 0.00000 0.04686 0.04702 -2.53151 D20 2.89591 0.00087 0.00000 0.02272 0.02266 2.91857 D21 -0.96837 0.00408 0.00000 0.06902 0.06904 -0.89933 D22 1.99105 0.00209 0.00000 0.05279 0.05247 2.04352 D23 0.92826 0.00111 0.00000 0.04033 0.04053 0.96879 D24 0.53262 0.00094 0.00000 0.04417 0.04432 0.57694 D25 0.45127 -0.00195 0.00000 -0.02239 -0.02219 0.42909 D26 2.52615 -0.00256 0.00000 -0.02735 -0.02713 2.49902 D27 -1.76099 -0.00238 0.00000 -0.02093 -0.02064 -1.78163 D28 -1.59516 -0.00132 0.00000 -0.01739 -0.01739 -1.61254 D29 0.47972 -0.00194 0.00000 -0.02235 -0.02233 0.45739 D30 2.47577 -0.00175 0.00000 -0.01593 -0.01584 2.45993 D31 2.61153 -0.00014 0.00000 -0.01149 -0.01160 2.59993 D32 -1.59678 -0.00076 0.00000 -0.01645 -0.01654 -1.61332 D33 0.39927 -0.00057 0.00000 -0.01002 -0.01006 0.38921 D34 1.09637 -0.00038 0.00000 -0.02341 -0.02315 1.07322 D35 -3.12693 -0.00036 0.00000 -0.02496 -0.02464 3.13161 D36 -1.08147 -0.00142 0.00000 -0.03128 -0.03096 -1.11242 D37 0.36571 -0.00442 0.00000 -0.02903 -0.02939 0.33632 D38 -1.11086 0.00040 0.00000 0.02584 0.02572 -1.08514 D39 -1.38027 -0.00050 0.00000 0.00689 0.00692 -1.37335 D40 -1.79497 -0.00121 0.00000 0.00778 0.00793 -1.78704 D41 2.93008 0.00078 0.00000 0.02702 0.02721 2.95729 D42 2.52656 -0.00368 0.00000 -0.01841 -0.01869 2.50788 D43 1.04999 0.00114 0.00000 0.03647 0.03642 1.08641 D44 0.78058 0.00024 0.00000 0.01752 0.01762 0.79821 D45 0.36589 -0.00047 0.00000 0.01841 0.01863 0.38452 D46 -1.19225 0.00152 0.00000 0.03765 0.03791 -1.15434 D47 -1.71756 -0.00427 0.00000 -0.02562 -0.02594 -1.74351 D48 3.08905 0.00055 0.00000 0.02926 0.02917 3.11822 D49 2.81964 -0.00035 0.00000 0.01031 0.01037 2.83001 D50 2.40494 -0.00107 0.00000 0.01120 0.01138 2.41632 D51 0.84681 0.00092 0.00000 0.03044 0.03066 0.87747 D52 -0.93125 0.00423 0.00000 0.03379 0.03393 -0.89732 D53 0.92400 0.00090 0.00000 0.02401 0.02385 0.94785 D54 1.14742 0.00189 0.00000 0.04456 0.04465 1.19207 D55 0.45872 0.00051 0.00000 0.02625 0.02622 0.48494 D56 2.87563 -0.00153 0.00000 -0.00756 -0.00769 2.86794 D57 -3.11780 0.00317 0.00000 0.03034 0.03054 -3.08726 D58 -1.26255 -0.00015 0.00000 0.02057 0.02046 -1.24209 D59 -1.03913 0.00084 0.00000 0.04111 0.04126 -0.99787 D60 -1.72782 -0.00055 0.00000 0.02280 0.02282 -1.70500 D61 0.68909 -0.00259 0.00000 -0.01101 -0.01109 0.67800 D62 1.10294 0.00375 0.00000 0.03701 0.03718 1.14012 D63 2.95819 0.00042 0.00000 0.02724 0.02711 2.98529 D64 -3.10158 0.00141 0.00000 0.04778 0.04791 -3.05367 D65 2.49291 0.00003 0.00000 0.02947 0.02947 2.52238 D66 -1.37336 -0.00201 0.00000 -0.00433 -0.00444 -1.37781 D67 -2.59320 0.00311 0.00000 0.09361 0.09321 -2.49999 D68 1.42692 -0.00013 0.00000 0.05206 0.05170 1.47862 D69 -0.46178 -0.00001 0.00000 0.01480 0.01474 -0.44704 D70 -0.70026 -0.00044 0.00000 0.00831 0.00802 -0.69224 D71 0.66812 -0.00021 0.00000 0.00955 0.00926 0.67738 D72 0.09996 -0.00056 0.00000 -0.01189 -0.01186 0.08810 D73 -2.90701 0.00050 0.00000 -0.00118 -0.00102 -2.90803 D74 -3.13801 -0.00151 0.00000 -0.03152 -0.03153 3.11364 D75 0.13821 -0.00045 0.00000 -0.02081 -0.02070 0.11751 D76 -2.54787 -0.00531 0.00000 -0.04107 -0.04126 -2.58913 D77 1.91868 -0.00126 0.00000 -0.02667 -0.02648 1.89219 D78 2.07318 -0.00220 0.00000 -0.03145 -0.03150 2.04168 D79 2.14281 -0.00045 0.00000 -0.01573 -0.01571 2.12709 D80 -0.05408 0.00000 0.00000 -0.00480 -0.00460 -0.05868 D81 0.69126 -0.00437 0.00000 -0.02133 -0.02150 0.66975 D82 -1.12537 -0.00032 0.00000 -0.00693 -0.00673 -1.13210 D83 -0.97088 -0.00126 0.00000 -0.01172 -0.01174 -0.98261 D84 -0.90125 0.00049 0.00000 0.00400 0.00404 -0.89720 D85 -3.09813 0.00094 0.00000 0.01493 0.01515 -3.08298 D86 -0.68467 0.00465 0.00000 0.04547 0.04589 -0.63879 D87 0.65121 0.00078 0.00000 0.00536 0.00507 0.65628 D88 1.10868 0.00132 0.00000 0.00410 0.00393 1.11261 D89 1.32633 0.00134 0.00000 -0.00997 -0.01035 1.31598 D90 3.07411 -0.00091 0.00000 -0.01634 -0.01644 3.05767 D91 2.59222 0.00569 0.00000 0.05592 0.05645 2.64867 D92 -2.35508 0.00182 0.00000 0.01581 0.01563 -2.33945 D93 -1.89761 0.00236 0.00000 0.01455 0.01449 -1.88312 D94 -1.67996 0.00238 0.00000 0.00049 0.00021 -1.67974 D95 0.06782 0.00013 0.00000 -0.00589 -0.00588 0.06194 D96 0.15318 -0.00060 0.00000 -0.00757 -0.00754 0.14564 D97 -2.21381 -0.00442 0.00000 -0.05966 -0.05992 -2.27373 D98 2.37201 -0.00306 0.00000 -0.05001 -0.05004 2.32197 D99 -2.70296 0.00092 0.00000 -0.00450 -0.00384 -2.70680 D100 1.21324 -0.00290 0.00000 -0.05659 -0.05622 1.15702 D101 -0.48413 -0.00155 0.00000 -0.04694 -0.04634 -0.53047 D102 2.62457 0.00315 0.00000 0.03311 0.03338 2.65795 D103 0.25758 -0.00067 0.00000 -0.01898 -0.01900 0.23858 D104 -1.43978 0.00068 0.00000 -0.00933 -0.00912 -1.44891 D105 -1.31511 0.00264 0.00000 0.00142 0.00109 -1.31402 D106 2.60109 -0.00118 0.00000 -0.05067 -0.05129 2.54980 D107 0.90372 0.00017 0.00000 -0.04102 -0.04141 0.86231 D108 2.83370 0.00151 0.00000 0.02159 0.02190 2.85559 D109 -1.41471 0.00214 0.00000 0.03119 0.03132 -1.38339 D110 -0.29624 -0.00008 0.00000 -0.01260 -0.01240 -0.30865 D111 1.73853 0.00054 0.00000 -0.00300 -0.00298 1.73555 D112 -1.10046 0.00002 0.00000 -0.00257 -0.00251 -1.10297 D113 0.93432 0.00064 0.00000 0.00703 0.00692 0.94123 D114 2.33885 0.00061 0.00000 0.02335 0.02370 2.36255 D115 0.26704 -0.00159 0.00000 -0.00323 -0.00323 0.26381 D116 -1.91946 -0.00126 0.00000 -0.02814 -0.02800 -1.94745 D117 -2.03116 0.00023 0.00000 0.02433 0.02445 -2.00671 D118 -0.46294 0.00008 0.00000 -0.00920 -0.00902 -0.47196 D119 -2.53476 -0.00213 0.00000 -0.03578 -0.03595 -2.57071 D120 1.56193 -0.00179 0.00000 -0.06069 -0.06071 1.50122 D121 1.45022 -0.00030 0.00000 -0.00822 -0.00826 1.44196 D122 -0.58230 0.00334 0.00000 0.07473 0.07469 -0.50761 D123 -2.65412 0.00113 0.00000 0.04815 0.04776 -2.60635 D124 1.44257 0.00147 0.00000 0.02324 0.02300 1.46557 D125 1.33087 0.00296 0.00000 0.07571 0.07545 1.40631 D126 1.20132 0.00166 0.00000 0.01345 0.01376 1.21507 D127 -0.87050 -0.00055 0.00000 -0.01313 -0.01317 -0.88367 D128 -3.05699 -0.00021 0.00000 -0.03804 -0.03794 -3.09493 D129 3.11448 0.00128 0.00000 0.01443 0.01451 3.12900 D130 1.23592 0.00134 0.00000 0.01116 0.01138 1.24730 D131 -0.83590 -0.00087 0.00000 -0.01543 -0.01554 -0.85144 D132 -3.02240 -0.00053 0.00000 -0.04033 -0.04031 -3.06270 D133 -3.13410 0.00095 0.00000 0.01214 0.01214 -3.12196 D134 -2.79397 0.00123 0.00000 0.01154 0.01124 -2.78273 D135 -0.81526 0.00378 0.00000 0.03016 0.02974 -0.78551 D136 2.23493 0.00155 0.00000 0.01219 0.01223 2.24716 D137 1.16923 0.00373 0.00000 0.04312 0.04270 1.21193 D138 0.06315 -0.00154 0.00000 0.00231 0.00196 0.06511 D139 2.04186 0.00101 0.00000 0.02093 0.02047 2.06233 D140 -1.19114 -0.00122 0.00000 0.00296 0.00295 -1.18819 D141 -2.25684 0.00095 0.00000 0.03389 0.03342 -2.22342 D142 -0.91055 -0.00104 0.00000 -0.02030 -0.02020 -0.93075 D143 1.06817 0.00151 0.00000 -0.00168 -0.00170 1.06646 D144 -2.16484 -0.00072 0.00000 -0.01965 -0.01922 -2.18405 D145 3.05265 0.00145 0.00000 0.01128 0.01125 3.06390 D146 -0.90180 -0.00136 0.00000 -0.02261 -0.02264 -0.92444 D147 1.07691 0.00120 0.00000 -0.00399 -0.00414 1.07278 D148 -2.15609 -0.00103 0.00000 -0.02197 -0.02165 -2.17774 D149 3.06140 0.00114 0.00000 0.00896 0.00882 3.07022 D150 2.60295 0.00109 0.00000 0.03920 0.03898 2.64192 D151 0.51640 0.00071 0.00000 0.03241 0.03206 0.54846 D152 1.06730 0.00088 0.00000 0.00919 0.00938 1.07668 D153 -1.01926 0.00050 0.00000 0.00240 0.00247 -1.01679 Item Value Threshold Converged? Maximum Force 0.006677 0.000450 NO RMS Force 0.001931 0.000300 NO Maximum Displacement 0.172070 0.001800 NO RMS Displacement 0.030977 0.001200 NO Predicted change in Energy=-9.125277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.740875 -0.579985 2.365735 2 6 0 1.739651 1.549035 3.210501 3 8 0 1.084723 0.321413 3.212124 4 8 0 1.482430 2.409517 3.993292 5 8 0 1.415226 -1.723986 2.280178 6 6 0 5.689000 1.101249 2.064845 7 6 0 5.636268 -0.424948 2.355840 8 1 0 5.380128 1.309850 1.049065 9 1 0 6.717204 1.431814 2.154843 10 1 0 5.728723 -0.996375 1.443982 11 1 0 6.471579 -0.677229 2.999291 12 6 0 4.209933 -0.027267 4.293733 13 1 0 3.737138 -0.448415 5.159395 14 6 0 4.513082 1.342107 4.264379 15 1 0 4.349331 1.951910 5.130072 16 6 0 2.832175 0.181742 1.716874 17 1 0 3.125427 -0.056015 0.714433 18 6 0 2.768654 1.491502 2.118747 19 1 0 2.791704 2.309410 1.425699 20 6 0 4.398074 -0.780266 3.159875 21 1 0 4.100115 -1.811038 3.213163 22 6 0 4.854870 1.910763 3.062513 23 1 0 5.017041 2.974417 2.995577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290492 0.000000 3 O 1.399796 1.391398 0.000000 4 O 3.413628 1.191366 2.264635 0.000000 5 O 1.192521 3.418101 2.271874 4.474944 0.000000 6 C 4.301717 4.136471 4.808716 4.808919 5.127715 7 C 3.898489 4.450919 4.691144 5.288649 4.417060 8 H 4.306885 4.240529 4.909820 5.006974 5.142008 9 H 5.371747 5.089616 5.837438 5.633708 6.171366 10 H 4.114114 5.050979 5.140974 6.010830 4.453638 11 H 4.773930 5.233737 5.482773 5.950432 5.213399 12 C 3.181025 3.124166 3.325416 3.669803 3.839746 13 H 3.436119 3.431901 3.379320 3.822470 3.912575 14 C 3.870971 2.974121 3.728632 3.224547 4.789017 15 H 4.566847 3.264581 4.122464 3.117819 5.499370 16 C 1.480602 2.300874 2.304098 3.459317 2.440667 17 H 2.217730 3.275197 3.247366 4.419186 2.856304 18 C 2.325595 1.501361 2.323834 2.451743 3.492448 19 H 3.215044 2.206921 3.171313 2.883878 4.346620 20 C 2.780554 3.534886 3.492094 4.401168 3.249901 21 H 2.792783 4.106322 3.693228 5.027321 2.843706 22 C 4.047998 3.139640 4.094194 3.533901 5.065037 23 H 4.874806 3.580390 4.748520 3.715915 5.963209 6 7 8 9 10 6 C 0.000000 7 C 1.554585 0.000000 8 H 1.082001 2.186960 0.000000 9 H 1.083780 2.157867 1.739366 0.000000 10 H 2.187938 1.080074 2.365618 2.716343 0.000000 11 H 2.156062 1.084168 2.990507 2.285058 1.752905 12 C 2.903296 2.438855 3.699340 3.604189 3.371494 13 H 3.973343 3.386320 4.762953 4.630701 4.250995 14 C 2.505742 2.833117 3.330324 3.052269 3.860171 15 H 3.451659 3.873245 4.257864 3.837879 4.917556 16 C 3.021262 2.939266 2.865425 4.104626 3.138856 17 H 3.120060 3.022358 2.657299 4.145995 2.862458 18 C 2.946798 3.457196 2.827899 3.949167 3.925155 19 H 3.203511 4.053815 2.800163 4.087955 4.422061 20 C 2.530944 1.518501 3.128664 3.358832 2.182112 21 H 3.510641 2.239646 4.007705 4.299452 2.538905 22 C 1.531805 2.562326 2.165864 2.126393 3.440161 23 H 2.196941 3.514027 2.586798 2.444793 4.322166 11 12 13 14 15 11 H 0.000000 12 C 2.685717 0.000000 13 H 3.492216 1.072507 0.000000 14 C 3.084457 1.402835 2.146884 0.000000 15 H 3.994563 2.153145 2.477337 1.071494 0.000000 16 C 3.953187 2.929523 3.614831 3.265222 4.133422 17 H 4.099172 3.740103 4.503982 4.059858 5.002756 18 C 4.380686 3.019025 3.734539 2.769311 3.431996 19 H 4.993764 3.961950 4.737079 3.457878 4.034400 20 C 2.082264 1.374060 2.131911 2.395334 3.368804 21 H 2.637254 2.088428 2.403396 3.349316 4.230416 22 C 3.052122 2.384912 3.348426 1.372833 2.128865 23 H 3.930676 3.368492 4.246885 2.127973 2.459152 16 17 18 19 20 16 C 0.000000 17 H 1.071174 0.000000 18 C 1.371499 2.119951 0.000000 19 H 2.147880 2.492490 1.072296 0.000000 20 C 2.336611 2.850325 2.983268 3.890230 0.000000 21 H 2.796019 3.205273 3.725225 4.678146 1.074295 22 C 2.981871 3.517481 2.327826 2.663594 2.731260 23 H 3.769317 4.238554 2.832510 2.803369 3.808905 21 22 23 21 H 0.000000 22 C 3.800547 0.000000 23 H 4.877363 1.078026 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 -1.621932 -1.116906 -0.189321 2 6 0 -1.470950 1.168601 -0.193339 3 8 0 -2.224633 0.076510 0.225332 4 8 0 -1.677850 2.273998 0.199911 5 8 0 -2.038287 -2.185950 0.136102 6 6 0 2.458126 0.065161 -0.868006 7 6 0 2.271771 -1.235180 -0.036670 8 1 0 2.195619 -0.100288 -1.904560 9 1 0 3.507206 0.336537 -0.848948 10 1 0 2.341913 -2.110310 -0.665787 11 1 0 3.065389 -1.283935 0.700361 12 6 0 0.830193 -0.049691 1.533195 13 1 0 0.300609 -0.085162 2.465157 14 6 0 1.245877 1.186541 1.016590 15 1 0 1.109145 2.084687 1.584690 16 6 0 -0.454088 -0.726344 -1.011382 17 1 0 -0.153908 -1.339780 -1.836610 18 6 0 -0.420487 0.639889 -1.126653 19 1 0 -0.311001 1.136727 -2.070572 20 6 0 0.986811 -1.182016 0.770731 21 1 0 0.603546 -2.096308 1.184599 22 6 0 1.666376 1.241773 -0.289090 23 1 0 1.917453 2.190400 -0.735416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2420302 0.8321365 0.6387663 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.3562896356 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.582417641 A.U. after 14 cycles Convg = 0.7675D-08 -V/T = 2.0022 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 0.004527723 -0.004372476 0.005522177 2 6 0.005178442 0.004405189 0.007084573 3 8 0.007677534 -0.001943771 0.005301330 4 8 -0.003646749 -0.000662465 -0.005297430 5 8 -0.002436970 0.004088988 -0.002461581 6 6 -0.009003108 -0.002570261 -0.004701182 7 6 -0.003921835 0.006448376 -0.005015150 8 1 -0.000855760 0.000853487 -0.000622979 9 1 -0.000293920 0.001910152 0.000870545 10 1 -0.001887391 -0.000114595 -0.000456045 11 1 0.001678656 -0.001706965 -0.002451521 12 6 -0.000096409 0.001675315 0.000492069 13 1 -0.003911338 0.001204598 -0.001572614 14 6 -0.000950555 -0.005213416 -0.000069928 15 1 -0.006843099 0.000734196 -0.001812694 16 6 -0.004891387 0.007839758 -0.007066318 17 1 0.007938624 -0.011266839 0.007342426 18 6 -0.006443419 -0.000500827 -0.007520156 19 1 0.014314832 0.003510545 0.006861332 20 6 0.006305525 -0.003170953 0.014283023 21 1 -0.002905227 0.000607689 -0.008419362 22 6 0.008103821 -0.000168969 -0.001049649 23 1 -0.007637989 -0.001586758 0.000759133 ------------------------------------------------------------------- Cartesian Forces: Max 0.014314832 RMS 0.005172698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005744316 RMS 0.001532236 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02893 0.00000 0.00126 0.00204 0.00346 Eigenvalues --- 0.00545 0.00558 0.00827 0.01028 0.01161 Eigenvalues --- 0.01203 0.01261 0.01311 0.01584 0.01675 Eigenvalues --- 0.01874 0.02226 0.02498 0.02825 0.02898 Eigenvalues --- 0.03136 0.03197 0.03410 0.03576 0.03781 Eigenvalues --- 0.04001 0.04617 0.04727 0.05296 0.05913 Eigenvalues --- 0.07138 0.07846 0.08738 0.09693 0.11831 Eigenvalues --- 0.12459 0.12798 0.13474 0.13827 0.16677 Eigenvalues --- 0.19591 0.20023 0.21369 0.24487 0.26125 Eigenvalues --- 0.26509 0.26782 0.27866 0.28445 0.29230 Eigenvalues --- 0.29507 0.31832 0.33958 0.35804 0.39176 Eigenvalues --- 0.39637 0.40407 0.40516 0.40587 0.40786 Eigenvalues --- 0.53646 0.63588 0.65192 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R30 R27 1 -0.38002 -0.30689 -0.28174 -0.24095 -0.23338 R24 R23 R25 D138 D76 1 -0.21976 -0.21741 -0.19051 0.14351 0.11841 RFO step: Lambda0=2.920151534D-06 Lambda=-1.80541182D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.03554021 RMS(Int)= 0.00074832 Iteration 2 RMS(Cart)= 0.00071144 RMS(Int)= 0.00036320 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00036320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64523 -0.00062 0.00000 0.00008 0.00006 2.64529 R2 2.25354 -0.00308 0.00000 0.00320 0.00320 2.25674 R3 2.79793 -0.00088 0.00000 -0.00467 -0.00442 2.79352 R4 2.62936 -0.00121 0.00000 -0.00476 -0.00502 2.62435 R5 2.25136 -0.00317 0.00000 0.00299 0.00299 2.25434 R6 2.83716 -0.00060 0.00000 -0.00313 -0.00330 2.83387 R7 2.93774 -0.00035 0.00000 -0.00232 -0.00227 2.93547 R8 2.04469 -0.00052 0.00000 -0.00176 -0.00179 2.04290 R9 2.04805 0.00038 0.00000 0.00158 0.00158 2.04963 R10 2.89469 -0.00027 0.00000 -0.00787 -0.00826 2.88644 R11 2.04104 0.00028 0.00000 0.00074 0.00074 2.04178 R12 2.04878 0.00024 0.00000 0.00199 0.00199 2.05077 R13 2.86955 0.00147 0.00000 0.00066 0.00115 2.87070 R14 5.41487 -0.00304 0.00000 -0.06036 -0.06034 5.35453 R15 2.02674 -0.00002 0.00000 -0.00030 -0.00030 2.02645 R16 2.65097 -0.00159 0.00000 -0.00103 -0.00094 2.65003 R17 2.59660 0.00015 0.00000 -0.00714 -0.00718 2.58942 R18 2.02483 0.00000 0.00000 -0.00002 -0.00002 2.02481 R19 2.59428 0.00183 0.00000 0.00012 0.00028 2.59456 R20 2.02422 -0.00020 0.00000 -0.00412 -0.00397 2.02026 R21 2.59176 0.00144 0.00000 0.00107 0.00145 2.59320 R22 4.41556 -0.00149 0.00000 -0.00508 -0.00503 4.41052 R23 5.28371 -0.00219 0.00000 -0.04147 -0.04141 5.24230 R24 5.63492 -0.00138 0.00000 -0.04435 -0.04493 5.58999 R25 5.38633 -0.00350 0.00000 -0.06724 -0.06747 5.31886 R26 2.02635 0.00019 0.00000 -0.00121 -0.00130 2.02504 R27 5.63756 -0.00019 0.00000 -0.00142 -0.00166 5.63590 R28 4.39895 -0.00377 0.00000 -0.09294 -0.09273 4.30622 R29 5.35267 -0.00441 0.00000 -0.11908 -0.11883 5.23384 R30 5.03346 -0.00574 0.00000 -0.14072 -0.14055 4.89292 R31 2.03012 0.00035 0.00000 0.00088 0.00121 2.03133 R32 2.03717 0.00012 0.00000 -0.00054 -0.00058 2.03659 A1 2.13309 -0.00058 0.00000 -0.00248 -0.00257 2.13052 A2 1.85374 -0.00078 0.00000 -0.00015 0.00001 1.85376 A3 2.29611 0.00136 0.00000 0.00265 0.00257 2.29869 A4 2.13514 -0.00051 0.00000 0.00121 0.00144 2.13657 A5 1.86465 -0.00100 0.00000 0.00015 -0.00032 1.86433 A6 2.28293 0.00150 0.00000 -0.00133 -0.00110 2.28183 A7 1.92496 0.00188 0.00000 0.00546 0.00497 1.92993 A8 1.93405 -0.00018 0.00000 0.00249 0.00283 1.93688 A9 1.89239 0.00024 0.00000 0.00009 0.00026 1.89265 A10 1.95890 0.00013 0.00000 -0.00005 -0.00045 1.95845 A11 1.86500 -0.00039 0.00000 -0.00411 -0.00415 1.86085 A12 1.93276 0.00092 0.00000 0.00254 0.00234 1.93510 A13 1.87690 -0.00078 0.00000 -0.00136 -0.00122 1.87568 A14 1.93742 0.00038 0.00000 0.00117 0.00118 1.93860 A15 1.88957 -0.00061 0.00000 0.00005 0.00002 1.88960 A16 1.93531 0.00073 0.00000 0.01027 0.01032 1.94562 A17 1.88809 -0.00026 0.00000 -0.00450 -0.00451 1.88359 A18 1.97472 -0.00050 0.00000 -0.00872 -0.00880 1.96592 A19 1.83334 0.00020 0.00000 0.00162 0.00163 1.83497 A20 1.52992 -0.00080 0.00000 -0.00858 -0.00867 1.52126 A21 2.08916 0.00004 0.00000 0.00009 0.00003 2.08919 A22 2.10739 -0.00017 0.00000 -0.00093 -0.00099 2.10640 A23 2.08069 0.00004 0.00000 -0.00213 -0.00241 2.07828 A24 2.10088 -0.00058 0.00000 -0.00442 -0.00453 2.09635 A25 2.06742 0.00116 0.00000 0.01015 0.01008 2.07750 A26 2.10554 -0.00070 0.00000 -0.00904 -0.00912 2.09642 A27 2.09176 0.00075 0.00000 0.01416 0.01290 2.10465 A28 1.90579 -0.00020 0.00000 -0.00089 -0.00168 1.90411 A29 1.58229 -0.00229 0.00000 -0.03314 -0.03286 1.54944 A30 1.30057 -0.00187 0.00000 -0.02248 -0.02138 1.27918 A31 2.21495 -0.00215 0.00000 -0.04744 -0.04728 2.16767 A32 1.18731 0.00032 0.00000 0.01270 0.01412 1.20143 A33 1.30104 -0.00111 0.00000 -0.03489 -0.03473 1.26631 A34 1.27668 0.00148 0.00000 0.02061 0.02084 1.29752 A35 1.57288 0.00152 0.00000 0.02175 0.02183 1.59471 A36 0.75789 0.00042 0.00000 0.00646 0.00644 0.76434 A37 2.09308 0.00151 0.00000 0.03021 0.02988 2.12296 A38 1.79104 -0.00214 0.00000 -0.05740 -0.05717 1.73387 A39 1.94477 0.00081 0.00000 0.02087 0.02061 1.96537 A40 2.14698 0.00062 0.00000 0.01456 0.01405 2.16104 A41 1.05348 0.00082 0.00000 0.01046 0.01042 1.06390 A42 1.43453 0.00114 0.00000 0.01637 0.01632 1.45086 A43 1.85606 0.00038 0.00000 0.00472 0.00486 1.86092 A44 2.04372 0.00114 0.00000 0.01772 0.01603 2.05975 A45 1.72111 -0.00111 0.00000 -0.00923 -0.00916 1.71196 A46 1.88864 -0.00215 0.00000 -0.04534 -0.04523 1.84342 A47 1.87431 -0.00234 0.00000 -0.05335 -0.05326 1.82104 A48 2.13892 0.00058 0.00000 0.01834 0.01840 2.15732 A49 2.15785 0.00108 0.00000 0.03457 0.03435 2.19220 A50 2.48925 -0.00057 0.00000 -0.02227 -0.02243 2.46682 A51 1.35275 -0.00154 0.00000 -0.03652 -0.03633 1.31643 A52 1.05430 0.00080 0.00000 0.01020 0.01006 1.06437 A53 1.42739 0.00122 0.00000 0.02122 0.02123 1.44863 A54 2.00463 0.00146 0.00000 0.02435 0.02338 2.02801 A55 1.69423 -0.00235 0.00000 -0.03450 -0.03449 1.65974 A56 1.42057 -0.00213 0.00000 -0.02988 -0.02943 1.39114 A57 1.65328 -0.00240 0.00000 -0.04262 -0.04237 1.61091 A58 2.06796 0.00029 0.00000 0.00300 0.00118 2.06913 A59 1.76422 -0.00145 0.00000 -0.02215 -0.02172 1.74250 A60 2.10318 -0.00077 0.00000 -0.00641 -0.00660 2.09659 A61 1.36524 -0.00140 0.00000 -0.01327 -0.01274 1.35249 A62 2.03409 0.00096 0.00000 0.02130 0.02066 2.05476 A63 0.74251 0.00078 0.00000 0.01036 0.01032 0.75282 A64 1.73404 -0.00153 0.00000 -0.04336 -0.04331 1.69073 A65 2.20990 -0.00003 0.00000 -0.01085 -0.01129 2.19861 A66 2.07929 0.00081 0.00000 0.01688 0.01633 2.09562 A67 1.33772 -0.00117 0.00000 -0.01180 -0.01164 1.32608 A68 1.69994 -0.00130 0.00000 -0.02220 -0.02226 1.67768 A69 1.67162 -0.00160 0.00000 -0.03130 -0.03157 1.64005 A70 1.98130 0.00059 0.00000 0.00925 0.00891 1.99021 A71 1.55680 -0.00207 0.00000 -0.01861 -0.01836 1.53844 A72 1.62804 -0.00183 0.00000 -0.00795 -0.00767 1.62036 A73 1.99011 -0.00115 0.00000 0.00618 0.00670 1.99681 A74 2.09498 0.00060 0.00000 0.00069 0.00012 2.09511 A75 0.77281 0.00086 0.00000 0.01574 0.01595 0.78876 A76 2.27331 -0.00005 0.00000 -0.01048 -0.01070 2.26261 A77 1.50144 -0.00096 0.00000 -0.02772 -0.02756 1.47388 A78 3.27907 0.00107 0.00000 0.02686 0.02701 3.30608 A79 3.41777 0.00055 0.00000 0.00364 0.00515 3.42292 D1 3.04668 0.00112 0.00000 0.04083 0.04071 3.08739 D2 -0.07385 0.00111 0.00000 0.03977 0.03975 -0.03411 D3 -2.56490 -0.00376 0.00000 -0.08376 -0.08401 -2.64891 D4 -0.05204 -0.00030 0.00000 -0.01115 -0.01112 -0.06315 D5 1.78344 -0.00104 0.00000 -0.02198 -0.02199 1.76144 D6 2.04490 -0.00006 0.00000 -0.00096 -0.00089 2.04401 D7 0.86857 -0.00124 0.00000 -0.03195 -0.03242 0.83615 D8 0.60050 -0.00373 0.00000 -0.08486 -0.08500 0.51549 D9 3.11336 -0.00027 0.00000 -0.01225 -0.01211 3.10125 D10 -1.33435 -0.00102 0.00000 -0.02308 -0.02299 -1.35734 D11 -1.07289 -0.00004 0.00000 -0.00206 -0.00189 -1.07478 D12 -2.24922 -0.00121 0.00000 -0.03305 -0.03342 -2.28263 D13 -2.95067 -0.00116 0.00000 -0.05226 -0.05214 -3.00281 D14 0.16123 -0.00148 0.00000 -0.05164 -0.05149 0.10974 D15 -0.18988 0.00140 0.00000 0.04329 0.04307 -0.14681 D16 2.27540 0.00402 0.00000 0.09738 0.09806 2.37347 D17 -1.06493 0.00210 0.00000 0.04735 0.04708 -1.01785 D18 -2.13966 0.00156 0.00000 0.03905 0.03916 -2.10050 D19 -2.53151 0.00142 0.00000 0.03411 0.03372 -2.49779 D20 2.91857 0.00099 0.00000 0.04405 0.04386 2.96244 D21 -0.89933 0.00361 0.00000 0.09814 0.09885 -0.80047 D22 2.04352 0.00169 0.00000 0.04810 0.04787 2.09139 D23 0.96879 0.00115 0.00000 0.03980 0.03995 1.00874 D24 0.57694 0.00101 0.00000 0.03486 0.03451 0.61145 D25 0.42909 -0.00152 0.00000 -0.02426 -0.02406 0.40503 D26 2.49902 -0.00200 0.00000 -0.02904 -0.02885 2.47017 D27 -1.78163 -0.00172 0.00000 -0.02153 -0.02126 -1.80289 D28 -1.61254 -0.00109 0.00000 -0.02075 -0.02079 -1.63333 D29 0.45739 -0.00156 0.00000 -0.02553 -0.02558 0.43181 D30 2.45993 -0.00128 0.00000 -0.01802 -0.01799 2.44194 D31 2.59993 -0.00035 0.00000 -0.01910 -0.01917 2.58075 D32 -1.61332 -0.00083 0.00000 -0.02388 -0.02397 -1.63730 D33 0.38921 -0.00054 0.00000 -0.01637 -0.01638 0.37283 D34 1.07322 -0.00024 0.00000 -0.00659 -0.00693 1.06629 D35 3.13161 -0.00029 0.00000 -0.00755 -0.00754 3.12407 D36 -1.11242 -0.00096 0.00000 -0.01020 -0.01015 -1.12258 D37 0.33632 -0.00321 0.00000 -0.03183 -0.03193 0.30439 D38 -1.08514 0.00021 0.00000 0.00286 0.00289 -1.08225 D39 -1.37335 -0.00050 0.00000 -0.01321 -0.01304 -1.38639 D40 -1.78704 -0.00102 0.00000 -0.02482 -0.02483 -1.81187 D41 2.95729 0.00068 0.00000 0.01823 0.01857 2.97587 D42 2.50788 -0.00265 0.00000 -0.02670 -0.02678 2.48110 D43 1.08641 0.00077 0.00000 0.00799 0.00804 1.09445 D44 0.79821 0.00006 0.00000 -0.00808 -0.00789 0.79031 D45 0.38452 -0.00046 0.00000 -0.01969 -0.01968 0.36484 D46 -1.15434 0.00124 0.00000 0.02337 0.02372 -1.13061 D47 -1.74351 -0.00308 0.00000 -0.03104 -0.03120 -1.77470 D48 3.11822 0.00034 0.00000 0.00365 0.00362 3.12184 D49 2.83001 -0.00037 0.00000 -0.01242 -0.01231 2.81770 D50 2.41632 -0.00089 0.00000 -0.02403 -0.02410 2.39222 D51 0.87747 0.00081 0.00000 0.01902 0.01930 0.89677 D52 -0.89732 0.00315 0.00000 0.04643 0.04690 -0.85042 D53 0.94785 0.00068 0.00000 0.00986 0.00979 0.95764 D54 1.19207 0.00148 0.00000 0.02818 0.02798 1.22006 D55 0.48494 0.00052 0.00000 0.01227 0.01176 0.49670 D56 2.86794 -0.00142 0.00000 -0.03744 -0.03746 2.83048 D57 -3.08726 0.00245 0.00000 0.04342 0.04396 -3.04330 D58 -1.24209 -0.00002 0.00000 0.00685 0.00686 -1.23523 D59 -0.99787 0.00078 0.00000 0.02517 0.02505 -0.97282 D60 -1.70500 -0.00018 0.00000 0.00926 0.00883 -1.69618 D61 0.67800 -0.00212 0.00000 -0.04045 -0.04039 0.63761 D62 1.14012 0.00291 0.00000 0.05247 0.05300 1.19313 D63 2.98529 0.00044 0.00000 0.01590 0.01590 3.00119 D64 -3.05367 0.00124 0.00000 0.03421 0.03409 -3.01958 D65 2.52238 0.00027 0.00000 0.01831 0.01787 2.54025 D66 -1.37781 -0.00166 0.00000 -0.03140 -0.03135 -1.40915 D67 -2.49999 0.00271 0.00000 0.07226 0.07131 -2.42868 D68 1.47862 0.00009 0.00000 0.01451 0.01382 1.49244 D69 -0.44704 0.00011 0.00000 0.00666 0.00692 -0.44011 D70 -0.69224 -0.00026 0.00000 -0.00010 0.00000 -0.69224 D71 0.67738 -0.00014 0.00000 0.00193 0.00197 0.67935 D72 0.08810 -0.00044 0.00000 -0.00765 -0.00764 0.08046 D73 -2.90803 0.00054 0.00000 0.01863 0.01868 -2.88935 D74 3.11364 -0.00138 0.00000 -0.03655 -0.03670 3.07694 D75 0.11751 -0.00040 0.00000 -0.01028 -0.01038 0.10713 D76 -2.58913 -0.00412 0.00000 -0.06734 -0.06785 -2.65698 D77 1.89219 -0.00112 0.00000 -0.02383 -0.02366 1.86854 D78 2.04168 -0.00193 0.00000 -0.04145 -0.04154 2.00014 D79 2.12709 -0.00047 0.00000 -0.00824 -0.00829 2.11881 D80 -0.05868 0.00011 0.00000 0.00802 0.00856 -0.05012 D81 0.66975 -0.00318 0.00000 -0.03819 -0.03856 0.63119 D82 -1.13210 -0.00019 0.00000 0.00531 0.00563 -1.12648 D83 -0.98261 -0.00100 0.00000 -0.01231 -0.01225 -0.99487 D84 -0.89720 0.00046 0.00000 0.02090 0.02100 -0.87620 D85 -3.08298 0.00105 0.00000 0.03717 0.03784 -3.04514 D86 -0.63879 0.00349 0.00000 0.04632 0.04657 -0.59222 D87 0.65628 0.00079 0.00000 0.01890 0.01881 0.67509 D88 1.11261 0.00107 0.00000 0.01877 0.01870 1.13131 D89 1.31598 0.00101 0.00000 0.02096 0.02075 1.33673 D90 3.05767 -0.00066 0.00000 -0.01005 -0.01000 3.04767 D91 2.64867 0.00446 0.00000 0.07226 0.07249 2.72116 D92 -2.33945 0.00176 0.00000 0.04484 0.04474 -2.29471 D93 -1.88312 0.00203 0.00000 0.04471 0.04463 -1.83849 D94 -1.67974 0.00198 0.00000 0.04690 0.04667 -1.63307 D95 0.06194 0.00031 0.00000 0.01589 0.01592 0.07787 D96 0.14564 -0.00056 0.00000 -0.01904 -0.01895 0.12668 D97 -2.27373 -0.00363 0.00000 -0.07609 -0.07623 -2.34996 D98 2.32197 -0.00269 0.00000 -0.06351 -0.06395 2.25801 D99 -2.70680 0.00080 0.00000 0.00822 0.00791 -2.69889 D100 1.15702 -0.00228 0.00000 -0.04884 -0.04937 1.10765 D101 -0.53047 -0.00134 0.00000 -0.03626 -0.03709 -0.56756 D102 2.65795 0.00258 0.00000 0.04692 0.04758 2.70553 D103 0.23858 -0.00049 0.00000 -0.01014 -0.00970 0.22888 D104 -1.44891 0.00045 0.00000 0.00244 0.00258 -1.44633 D105 -1.31402 0.00168 0.00000 0.00499 0.00458 -1.30944 D106 2.54980 -0.00140 0.00000 -0.05206 -0.05270 2.49710 D107 0.86231 -0.00045 0.00000 -0.03948 -0.04042 0.82189 D108 2.85559 0.00141 0.00000 0.03625 0.03622 2.89182 D109 -1.38339 0.00192 0.00000 0.04665 0.04677 -1.33662 D110 -0.30865 -0.00011 0.00000 -0.00496 -0.00505 -0.31370 D111 1.73555 0.00040 0.00000 0.00544 0.00549 1.74105 D112 -1.10297 0.00003 0.00000 -0.00354 -0.00354 -1.10651 D113 0.94123 0.00054 0.00000 0.00686 0.00700 0.94823 D114 2.36255 0.00056 0.00000 0.01816 0.01803 2.38058 D115 0.26381 -0.00104 0.00000 -0.00648 -0.00650 0.25731 D116 -1.94745 -0.00116 0.00000 -0.02825 -0.02830 -1.97576 D117 -2.00671 0.00037 0.00000 0.02016 0.01988 -1.98683 D118 -0.47196 0.00004 0.00000 -0.00342 -0.00352 -0.47549 D119 -2.57071 -0.00156 0.00000 -0.02806 -0.02805 -2.59876 D120 1.50122 -0.00167 0.00000 -0.04984 -0.04986 1.45136 D121 1.44196 -0.00014 0.00000 -0.00143 -0.00167 1.44029 D122 -0.50761 0.00287 0.00000 0.06617 0.06603 -0.44158 D123 -2.60635 0.00126 0.00000 0.04153 0.04150 -2.56485 D124 1.46557 0.00115 0.00000 0.01975 0.01969 1.48526 D125 1.40631 0.00268 0.00000 0.06816 0.06788 1.47419 D126 1.21507 0.00121 0.00000 0.01350 0.01375 1.22883 D127 -0.88367 -0.00040 0.00000 -0.01114 -0.01077 -0.89444 D128 -3.09493 -0.00051 0.00000 -0.03292 -0.03258 -3.12751 D129 3.12900 0.00102 0.00000 0.01549 0.01560 -3.13858 D130 1.24730 0.00094 0.00000 0.00912 0.00921 1.25651 D131 -0.85144 -0.00067 0.00000 -0.01552 -0.01532 -0.86676 D132 -3.06270 -0.00078 0.00000 -0.03730 -0.03712 -3.09983 D133 -3.12196 0.00075 0.00000 0.01112 0.01106 -3.11090 D134 -2.78273 0.00096 0.00000 0.02224 0.02194 -2.76080 D135 -0.78551 0.00291 0.00000 0.05533 0.05517 -0.73034 D136 2.24716 0.00109 0.00000 0.01374 0.01376 2.26092 D137 1.21193 0.00310 0.00000 0.07122 0.07068 1.28261 D138 0.06511 -0.00152 0.00000 -0.04134 -0.04108 0.02403 D139 2.06233 0.00043 0.00000 -0.00826 -0.00784 2.05449 D140 -1.18819 -0.00139 0.00000 -0.04985 -0.04925 -1.23744 D141 -2.22342 0.00061 0.00000 0.00763 0.00767 -2.21575 D142 -0.93075 -0.00091 0.00000 -0.02492 -0.02493 -0.95569 D143 1.06646 0.00105 0.00000 0.00817 0.00830 1.07477 D144 -2.18405 -0.00078 0.00000 -0.03342 -0.03311 -2.21716 D145 3.06390 0.00123 0.00000 0.02406 0.02381 3.08772 D146 -0.92444 -0.00116 0.00000 -0.02859 -0.02879 -0.95323 D147 1.07278 0.00079 0.00000 0.00450 0.00445 1.07722 D148 -2.17774 -0.00103 0.00000 -0.03710 -0.03696 -2.21470 D149 3.07022 0.00098 0.00000 0.02038 0.01996 3.09017 D150 2.64192 0.00094 0.00000 0.03356 0.03280 2.67472 D151 0.54846 0.00063 0.00000 0.02095 0.02043 0.56889 D152 1.07668 0.00077 0.00000 0.01538 0.01527 1.09195 D153 -1.01679 0.00047 0.00000 0.00277 0.00291 -1.01388 Item Value Threshold Converged? Maximum Force 0.005744 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 0.226554 0.001800 NO RMS Displacement 0.035426 0.001200 NO Predicted change in Energy=-1.035070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784688 -0.574307 2.413143 2 6 0 1.804867 1.573911 3.212743 3 8 0 1.174760 0.338276 3.281875 4 8 0 1.547950 2.465614 3.962397 5 8 0 1.440183 -1.715942 2.348820 6 6 0 5.661640 1.114225 2.063669 7 6 0 5.620904 -0.414438 2.336687 8 1 0 5.350596 1.335093 1.052159 9 1 0 6.688616 1.451462 2.153037 10 1 0 5.692355 -0.975534 1.416107 11 1 0 6.476265 -0.672882 2.952534 12 6 0 4.177537 -0.050708 4.287976 13 1 0 3.667974 -0.472343 5.132076 14 6 0 4.457135 1.323195 4.260306 15 1 0 4.229444 1.935319 5.109739 16 6 0 2.853887 0.171123 1.715710 17 1 0 3.163468 -0.113661 0.732867 18 6 0 2.810660 1.486636 2.103863 19 1 0 2.879059 2.309209 1.420464 20 6 0 4.406048 -0.799565 3.163426 21 1 0 4.100142 -1.829949 3.177979 22 6 0 4.830389 1.903420 3.073251 23 1 0 4.964784 2.971046 3.013329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292293 0.000000 3 O 1.399827 1.388744 0.000000 4 O 3.420140 1.192947 2.264498 0.000000 5 O 1.194216 3.420890 2.271751 4.483376 0.000000 6 C 4.243116 4.050479 4.713621 4.727988 5.090369 7 C 3.840308 4.391258 4.607403 5.246579 4.378641 8 H 4.267762 4.159009 4.837653 4.920130 5.126546 9 H 5.312241 4.998897 5.737253 5.543350 6.133256 10 H 4.052768 4.983988 5.061211 5.958287 4.415781 11 H 4.723511 5.190159 5.407113 5.929441 5.178279 12 C 3.084620 3.070029 3.190646 3.654122 3.745189 13 H 3.309042 3.367813 3.208810 3.807130 3.775726 14 C 3.762247 2.862652 3.563900 3.139623 4.689577 15 H 4.421163 3.099642 3.901631 2.964458 5.360443 16 C 1.478265 2.304206 2.302235 3.466665 2.441393 17 H 2.221837 3.292944 3.264453 4.437615 2.854526 18 C 2.322877 1.499617 2.320046 2.450915 3.492093 19 H 3.240019 2.215133 3.202197 2.873628 4.374248 20 C 2.735908 3.521642 3.427818 4.412309 3.209312 21 H 2.742798 4.105577 3.642782 5.057752 2.788528 22 C 3.981352 3.046607 3.982063 3.446889 5.011793 23 H 4.800288 3.460755 4.622540 3.582030 5.901884 6 7 8 9 10 6 C 0.000000 7 C 1.553386 0.000000 8 H 1.081057 2.187221 0.000000 9 H 1.084617 2.157618 1.736597 0.000000 10 H 2.188007 1.080464 2.363949 2.725053 0.000000 11 H 2.155794 1.085220 2.985049 2.279720 1.751206 12 C 2.916706 2.454208 3.710394 3.622153 3.376034 13 H 3.988361 3.410497 4.769042 4.658323 4.261425 14 C 2.513904 2.841485 3.330258 3.071895 3.859973 15 H 3.464667 3.891957 4.252200 3.876045 4.925047 16 C 2.982280 2.895665 2.833493 4.066407 3.075952 17 H 3.085385 2.949864 2.642795 4.110128 2.757700 18 C 2.875481 3.400847 2.753238 3.878427 3.852201 19 H 3.095878 3.971830 2.681986 3.973049 4.324834 20 C 2.539404 1.519111 3.147441 3.361268 2.176850 21 H 3.513990 2.241464 4.012510 4.303296 2.523759 22 C 1.527436 2.557323 2.162966 2.122279 3.431834 23 H 2.198920 3.514234 2.582902 2.453739 4.319256 11 12 13 14 15 11 H 0.000000 12 C 2.730322 0.000000 13 H 3.560494 1.072350 0.000000 14 C 3.125936 1.402337 2.146326 0.000000 15 H 4.062567 2.149951 2.472363 1.071482 0.000000 16 C 3.919655 2.901346 3.570482 3.220659 4.064969 17 H 4.026695 3.697445 4.442546 4.022556 4.948901 18 C 4.338251 3.000355 3.707109 2.718058 3.354035 19 H 4.917316 3.934194 4.704835 3.395181 3.946401 20 C 2.084784 1.370262 2.127771 2.389951 3.361385 21 H 2.652468 2.098519 2.418338 3.352789 4.233870 22 C 3.059544 2.391733 3.351748 1.372982 2.123543 23 H 3.945438 3.372756 4.245908 2.127927 2.451202 16 17 18 19 20 16 C 0.000000 17 H 1.069075 0.000000 18 C 1.372263 2.136599 0.000000 19 H 2.158522 2.534556 1.071606 0.000000 20 C 2.333949 2.814619 2.982390 3.877381 0.000000 21 H 2.774107 3.130747 3.717018 4.659671 1.074933 22 C 2.958095 3.510646 2.278755 2.589220 2.737576 23 H 3.738886 4.238002 2.769630 2.706565 3.814738 21 22 23 21 H 0.000000 22 C 3.805557 0.000000 23 H 4.881011 1.077720 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 -1.574120 -1.122221 -0.209865 2 6 0 -1.432295 1.165668 -0.202430 3 8 0 -2.156555 0.067520 0.242684 4 8 0 -1.658736 2.275487 0.171935 5 8 0 -2.000117 -2.194277 0.098961 6 6 0 2.431915 0.128985 -0.834528 7 6 0 2.262168 -1.203311 -0.054029 8 1 0 2.189953 -0.001492 -1.880049 9 1 0 3.475581 0.421091 -0.791769 10 1 0 2.337502 -2.053777 -0.716173 11 1 0 3.063358 -1.275232 0.674411 12 6 0 0.753597 -0.104221 1.539505 13 1 0 0.171652 -0.176447 2.437313 14 6 0 1.137137 1.156388 1.059596 15 1 0 0.913655 2.038017 1.626041 16 6 0 -0.417826 -0.725592 -1.041091 17 1 0 -0.081343 -1.352019 -1.839396 18 6 0 -0.381201 0.642924 -1.135591 19 1 0 -0.216458 1.169813 -2.054060 20 6 0 0.981479 -1.209970 0.762971 21 1 0 0.598332 -2.152440 1.110001 22 6 0 1.612639 1.264312 -0.223887 23 1 0 1.830089 2.234874 -0.638862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378207 0.8628859 0.6563965 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.8586747944 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.592488271 A.U. after 14 cycles Convg = 0.8919D-08 -V/T = 2.0022 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 0.002747031 -0.005808192 0.003536772 2 6 0.002653391 0.005564234 0.005701736 3 8 0.006300529 -0.001237443 0.004564169 4 8 -0.002793315 -0.002575221 -0.006260616 5 8 -0.001241420 0.005985739 -0.002031431 6 6 -0.004341239 -0.002042476 -0.002129346 7 6 -0.002492035 0.003731806 -0.002094011 8 1 -0.001294367 0.001070572 -0.000948626 9 1 -0.000292971 0.001023228 0.000684681 10 1 -0.001644493 0.000071761 -0.000229127 11 1 0.001216812 -0.001285618 -0.002232072 12 6 0.000466433 0.000529942 0.000425309 13 1 -0.002682693 0.001056395 -0.001229218 14 6 0.002157832 -0.003091386 0.000910681 15 1 -0.004990313 0.000238180 -0.001602101 16 6 -0.006477828 0.008012684 -0.004163546 17 1 0.006181844 -0.008905251 0.006174686 18 6 -0.006552814 -0.001302157 -0.007344868 19 1 0.011721167 0.002100274 0.006268523 20 6 0.005370006 -0.001650221 0.008661845 21 1 -0.001473767 0.001572853 -0.006091193 22 6 0.003879071 -0.001232436 -0.001568518 23 1 -0.006416861 -0.001827267 0.000996272 ------------------------------------------------------------------- Cartesian Forces: Max 0.011721167 RMS 0.004125781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005257555 RMS 0.001129054 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02881 -0.00042 0.00136 0.00228 0.00274 Eigenvalues --- 0.00548 0.00570 0.00853 0.01006 0.01195 Eigenvalues --- 0.01227 0.01264 0.01383 0.01574 0.01687 Eigenvalues --- 0.01856 0.02218 0.02484 0.02807 0.02920 Eigenvalues --- 0.03125 0.03184 0.03438 0.03557 0.03746 Eigenvalues --- 0.03991 0.04611 0.04665 0.05264 0.05894 Eigenvalues --- 0.07129 0.07768 0.08696 0.09640 0.11779 Eigenvalues --- 0.12409 0.12770 0.13376 0.13723 0.16600 Eigenvalues --- 0.19513 0.19979 0.21328 0.24421 0.26050 Eigenvalues --- 0.26503 0.26684 0.27767 0.28396 0.29172 Eigenvalues --- 0.29423 0.31743 0.33900 0.35743 0.39051 Eigenvalues --- 0.39636 0.40405 0.40508 0.40587 0.40784 Eigenvalues --- 0.53534 0.63586 0.65355 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R27 R30 1 -0.37119 -0.30904 -0.26834 -0.23205 -0.22456 R24 R23 R25 D138 D76 1 -0.21441 -0.21406 -0.18595 0.14364 0.12542 RFO step: Lambda0=1.366028281D-04 Lambda=-1.24312375D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.03485435 RMS(Int)= 0.00090635 Iteration 2 RMS(Cart)= 0.00092454 RMS(Int)= 0.00043365 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00043365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64529 -0.00037 0.00000 -0.00077 -0.00007 2.64522 R2 2.25674 -0.00525 0.00000 -0.00785 -0.00785 2.24889 R3 2.79352 -0.00094 0.00000 -0.00256 -0.00255 2.79096 R4 2.62435 -0.00121 0.00000 -0.00027 0.00016 2.62451 R5 2.25434 -0.00526 0.00000 -0.00758 -0.00758 2.24677 R6 2.83387 -0.00079 0.00000 -0.00923 -0.00967 2.82419 R7 2.93547 -0.00047 0.00000 0.00272 0.00290 2.93837 R8 2.04290 0.00028 0.00000 0.00218 0.00279 2.04569 R9 2.04963 0.00010 0.00000 0.00047 0.00047 2.05010 R10 2.88644 -0.00031 0.00000 0.00158 0.00180 2.88824 R11 2.04178 0.00005 0.00000 0.00041 0.00041 2.04219 R12 2.05077 0.00000 0.00000 0.00044 0.00044 2.05121 R13 2.87070 0.00042 0.00000 0.00102 0.00138 2.87208 R14 5.35453 -0.00213 0.00000 -0.00404 -0.00433 5.35020 R15 2.02645 -0.00011 0.00000 -0.00037 -0.00037 2.02607 R16 2.65003 -0.00114 0.00000 -0.00641 -0.00605 2.64399 R17 2.58942 -0.00007 0.00000 0.00326 0.00324 2.59265 R18 2.02481 -0.00007 0.00000 -0.00014 -0.00014 2.02467 R19 2.59456 0.00097 0.00000 0.00115 0.00150 2.59606 R20 2.02026 -0.00009 0.00000 0.00146 0.00217 2.02243 R21 2.59320 -0.00009 0.00000 0.00063 0.00114 2.59434 R22 4.41052 -0.00026 0.00000 -0.07681 -0.07634 4.33418 R23 5.24230 -0.00155 0.00000 -0.10087 -0.10021 5.14209 R24 5.58999 -0.00130 0.00000 -0.02875 -0.02991 5.56008 R25 5.31886 -0.00257 0.00000 -0.18398 -0.18504 5.13382 R26 2.02504 -0.00070 0.00000 -0.00003 0.00068 2.02572 R27 5.63590 0.00017 0.00000 -0.00762 -0.00839 5.62751 R28 4.30622 -0.00190 0.00000 -0.01821 -0.01856 4.28766 R29 5.23384 -0.00322 0.00000 -0.05216 -0.05227 5.18157 R30 4.89292 -0.00398 0.00000 -0.07181 -0.07139 4.82153 R31 2.03133 -0.00044 0.00000 -0.00166 -0.00165 2.02968 R32 2.03659 -0.00037 0.00000 0.00026 0.00090 2.03749 A1 2.13052 -0.00035 0.00000 0.00168 0.00191 2.13244 A2 1.85376 -0.00051 0.00000 -0.00452 -0.00501 1.84875 A3 2.29869 0.00087 0.00000 0.00296 0.00319 2.30188 A4 2.13657 -0.00043 0.00000 0.00032 0.00089 2.13746 A5 1.86433 -0.00066 0.00000 -0.00582 -0.00700 1.85734 A6 2.28183 0.00108 0.00000 0.00575 0.00632 2.28815 A7 1.92993 0.00101 0.00000 0.00982 0.00963 1.93956 A8 1.93688 -0.00005 0.00000 0.00115 0.00134 1.93822 A9 1.89265 0.00008 0.00000 0.00192 0.00205 1.89471 A10 1.95845 0.00014 0.00000 0.00075 0.00050 1.95895 A11 1.86085 -0.00019 0.00000 -0.00220 -0.00229 1.85856 A12 1.93510 0.00027 0.00000 -0.00144 -0.00162 1.93348 A13 1.87568 -0.00028 0.00000 -0.00030 -0.00010 1.87558 A14 1.93860 0.00032 0.00000 -0.00049 -0.00072 1.93788 A15 1.88960 -0.00033 0.00000 0.00233 0.00252 1.89212 A16 1.94562 0.00027 0.00000 0.00111 0.00113 1.94675 A17 1.88359 -0.00027 0.00000 -0.00373 -0.00371 1.87988 A18 1.96592 -0.00045 0.00000 -0.00601 -0.00605 1.95987 A19 1.83497 0.00045 0.00000 0.00736 0.00740 1.84237 A20 1.52126 -0.00038 0.00000 -0.02038 -0.02048 1.50077 A21 2.08919 -0.00017 0.00000 -0.00019 -0.00014 2.08905 A22 2.10640 0.00004 0.00000 -0.00218 -0.00213 2.10428 A23 2.07828 0.00003 0.00000 0.00004 -0.00023 2.07805 A24 2.09635 -0.00035 0.00000 -0.00085 -0.00098 2.09537 A25 2.07750 0.00046 0.00000 0.00202 0.00205 2.07954 A26 2.09642 -0.00026 0.00000 -0.00345 -0.00349 2.09293 A27 2.10465 0.00037 0.00000 0.00487 0.00509 2.10974 A28 1.90411 -0.00013 0.00000 -0.00180 -0.00229 1.90182 A29 1.54944 -0.00109 0.00000 0.01416 0.01465 1.56409 A30 1.27918 -0.00072 0.00000 0.01695 0.01769 1.29687 A31 2.16767 -0.00128 0.00000 -0.01405 -0.01417 2.15349 A32 1.20143 0.00008 0.00000 -0.00223 -0.00021 1.20122 A33 1.26631 -0.00065 0.00000 -0.03143 -0.03160 1.23471 A34 1.29752 0.00075 0.00000 0.01686 0.01722 1.31474 A35 1.59471 0.00069 0.00000 0.02409 0.02438 1.61909 A36 0.76434 0.00030 0.00000 0.00287 0.00306 0.76740 A37 2.12296 0.00102 0.00000 0.01538 0.01517 2.13813 A38 1.73387 -0.00188 0.00000 -0.08048 -0.08042 1.65345 A39 1.96537 0.00032 0.00000 -0.00153 -0.00228 1.96310 A40 2.16104 0.00049 0.00000 0.04535 0.04504 2.20608 A41 1.06390 0.00033 0.00000 0.01035 0.01063 1.07453 A42 1.45086 0.00043 0.00000 0.01944 0.01980 1.47066 A43 1.86092 0.00049 0.00000 0.00967 0.01011 1.87104 A44 2.05975 0.00046 0.00000 0.00617 0.00620 2.06595 A45 1.71196 -0.00005 0.00000 0.04786 0.04768 1.75963 A46 1.84342 -0.00117 0.00000 0.00163 0.00189 1.84531 A47 1.82104 -0.00151 0.00000 -0.02207 -0.02212 1.79892 A48 2.15732 0.00038 0.00000 0.00949 0.00819 2.16551 A49 2.19220 0.00063 0.00000 0.00816 0.00721 2.19941 A50 2.46682 -0.00094 0.00000 -0.05742 -0.05715 2.40967 A51 1.31643 -0.00110 0.00000 -0.02469 -0.02342 1.29301 A52 1.06437 0.00021 0.00000 0.00232 0.00250 1.06687 A53 1.44863 0.00047 0.00000 0.00888 0.00918 1.45780 A54 2.02801 0.00087 0.00000 0.01036 0.01041 2.03842 A55 1.65974 -0.00121 0.00000 -0.01163 -0.01193 1.64781 A56 1.39114 -0.00114 0.00000 -0.01970 -0.01972 1.37142 A57 1.61091 -0.00128 0.00000 -0.02312 -0.02339 1.58752 A58 2.06913 0.00001 0.00000 -0.00065 -0.00109 2.06804 A59 1.74250 -0.00085 0.00000 0.00099 0.00087 1.74337 A60 2.09659 -0.00035 0.00000 0.02558 0.02547 2.12206 A61 1.35249 -0.00055 0.00000 0.01271 0.01283 1.36532 A62 2.05476 0.00056 0.00000 0.00542 0.00552 2.06028 A63 0.75282 0.00033 0.00000 0.01518 0.01511 0.76793 A64 1.69073 -0.00122 0.00000 -0.03459 -0.03476 1.65597 A65 2.19861 -0.00044 0.00000 -0.01056 -0.01090 2.18771 A66 2.09562 0.00035 0.00000 0.00715 0.00716 2.10278 A67 1.32608 -0.00051 0.00000 -0.00650 -0.00633 1.31975 A68 1.67768 -0.00077 0.00000 -0.02238 -0.02258 1.65510 A69 1.64005 -0.00108 0.00000 -0.04711 -0.04758 1.59247 A70 1.99021 0.00048 0.00000 0.00720 0.00695 1.99716 A71 1.53844 -0.00091 0.00000 -0.01331 -0.01317 1.52527 A72 1.62036 -0.00064 0.00000 0.01167 0.01160 1.63197 A73 1.99681 -0.00027 0.00000 0.02969 0.02929 2.02610 A74 2.09511 0.00020 0.00000 0.00084 0.00063 2.09574 A75 0.78876 0.00028 0.00000 0.00896 0.00906 0.79782 A76 2.26261 -0.00049 0.00000 -0.00701 -0.00749 2.25512 A77 1.47388 -0.00078 0.00000 -0.01642 -0.01545 1.45843 A78 3.30608 0.00045 0.00000 0.00264 0.00488 3.31096 A79 3.42292 0.00040 0.00000 -0.03154 -0.03118 3.39174 D1 3.08739 0.00137 0.00000 0.05190 0.05186 3.13925 D2 -0.03411 0.00115 0.00000 0.04635 0.04643 0.01232 D3 -2.64891 -0.00268 0.00000 -0.04871 -0.04879 -2.69770 D4 -0.06315 -0.00028 0.00000 -0.01338 -0.01340 -0.07655 D5 1.76144 -0.00042 0.00000 0.02420 0.02391 1.78536 D6 2.04401 0.00010 0.00000 0.03911 0.03885 2.08285 D7 0.83615 -0.00060 0.00000 -0.00935 -0.00937 0.82678 D8 0.51549 -0.00290 0.00000 -0.05497 -0.05492 0.46057 D9 3.10125 -0.00051 0.00000 -0.01964 -0.01953 3.08172 D10 -1.35734 -0.00065 0.00000 0.01794 0.01778 -1.33956 D11 -1.07478 -0.00012 0.00000 0.03285 0.03271 -1.04206 D12 -2.28263 -0.00083 0.00000 -0.01561 -0.01551 -2.29814 D13 -3.00281 -0.00134 0.00000 -0.06742 -0.06735 -3.07017 D14 0.10974 -0.00154 0.00000 -0.05953 -0.05941 0.05033 D15 -0.14681 0.00134 0.00000 0.04941 0.04910 -0.09771 D16 2.37347 0.00321 0.00000 0.08608 0.08550 2.45897 D17 -1.01785 0.00157 0.00000 0.06613 0.06585 -0.95200 D18 -2.10050 0.00137 0.00000 0.05216 0.05222 -2.04828 D19 -2.49779 0.00127 0.00000 0.04787 0.04855 -2.44925 D20 2.96244 0.00108 0.00000 0.05805 0.05783 3.02027 D21 -0.80047 0.00294 0.00000 0.09471 0.09423 -0.70624 D22 2.09139 0.00130 0.00000 0.07477 0.07458 2.16598 D23 1.00874 0.00111 0.00000 0.06080 0.06095 1.06970 D24 0.61145 0.00100 0.00000 0.05651 0.05728 0.66873 D25 0.40503 -0.00103 0.00000 -0.02639 -0.02630 0.37873 D26 2.47017 -0.00138 0.00000 -0.02979 -0.02970 2.44047 D27 -1.80289 -0.00088 0.00000 -0.01892 -0.01863 -1.82151 D28 -1.63333 -0.00081 0.00000 -0.02552 -0.02552 -1.65885 D29 0.43181 -0.00116 0.00000 -0.02892 -0.02892 0.40289 D30 2.44194 -0.00066 0.00000 -0.01805 -0.01784 2.42409 D31 2.58075 -0.00059 0.00000 -0.02685 -0.02703 2.55372 D32 -1.63730 -0.00095 0.00000 -0.03025 -0.03042 -1.66772 D33 0.37283 -0.00045 0.00000 -0.01937 -0.01935 0.35348 D34 1.06629 -0.00004 0.00000 -0.01356 -0.01339 1.05290 D35 3.12407 -0.00009 0.00000 -0.01194 -0.01155 3.11252 D36 -1.12258 -0.00040 0.00000 -0.01432 -0.01383 -1.13641 D37 0.30439 -0.00155 0.00000 -0.00077 -0.00083 0.30357 D38 -1.08225 0.00001 0.00000 0.02207 0.02195 -1.06030 D39 -1.38639 -0.00040 0.00000 -0.00234 -0.00206 -1.38845 D40 -1.81187 -0.00059 0.00000 -0.00660 -0.00587 -1.81774 D41 2.97587 0.00072 0.00000 0.03196 0.03236 3.00823 D42 2.48110 -0.00129 0.00000 0.00021 0.00008 2.48117 D43 1.09445 0.00026 0.00000 0.02304 0.02286 1.11731 D44 0.79031 -0.00015 0.00000 -0.00136 -0.00116 0.78916 D45 0.36484 -0.00034 0.00000 -0.00562 -0.00497 0.35987 D46 -1.13061 0.00098 0.00000 0.03293 0.03327 -1.09735 D47 -1.77470 -0.00154 0.00000 -0.00338 -0.00359 -1.77829 D48 3.12184 0.00001 0.00000 0.01946 0.01920 3.14103 D49 2.81770 -0.00040 0.00000 -0.00495 -0.00482 2.81288 D50 2.39222 -0.00059 0.00000 -0.00920 -0.00863 2.38359 D51 0.89677 0.00073 0.00000 0.02935 0.02960 0.92638 D52 -0.85042 0.00179 0.00000 0.02239 0.02230 -0.82812 D53 0.95764 0.00037 0.00000 0.01956 0.01907 0.97672 D54 1.22006 0.00093 0.00000 0.04249 0.04227 1.26233 D55 0.49670 0.00048 0.00000 0.02439 0.02400 0.52070 D56 2.83048 -0.00109 0.00000 -0.00775 -0.00827 2.82221 D57 -3.04330 0.00150 0.00000 0.02687 0.02708 -3.01622 D58 -1.23523 0.00008 0.00000 0.02404 0.02385 -1.21138 D59 -0.97282 0.00064 0.00000 0.04697 0.04705 -0.92577 D60 -1.69618 0.00019 0.00000 0.02887 0.02878 -1.66740 D61 0.63761 -0.00138 0.00000 -0.00327 -0.00350 0.63411 D62 1.19313 0.00179 0.00000 0.02999 0.03021 1.22333 D63 3.00119 0.00037 0.00000 0.02716 0.02698 3.02817 D64 -3.01958 0.00093 0.00000 0.05009 0.05018 -2.96940 D65 2.54025 0.00048 0.00000 0.03199 0.03191 2.57215 D66 -1.40915 -0.00109 0.00000 -0.00015 -0.00037 -1.40952 D67 -2.42868 0.00224 0.00000 0.10042 0.10008 -2.32860 D68 1.49244 0.00035 0.00000 0.05031 0.04965 1.54209 D69 -0.44011 0.00014 0.00000 0.00979 0.00964 -0.43047 D70 -0.69224 -0.00005 0.00000 0.00480 0.00442 -0.68782 D71 0.67935 -0.00008 0.00000 0.00819 0.00811 0.68746 D72 0.08046 -0.00037 0.00000 -0.01247 -0.01257 0.06789 D73 -2.88935 0.00063 0.00000 0.00292 0.00305 -2.88630 D74 3.07694 -0.00114 0.00000 -0.03070 -0.03097 3.04597 D75 0.10713 -0.00014 0.00000 -0.01530 -0.01535 0.09178 D76 -2.65698 -0.00250 0.00000 -0.02273 -0.02292 -2.67991 D77 1.86854 -0.00090 0.00000 -0.01272 -0.01248 1.85606 D78 2.00014 -0.00140 0.00000 -0.01745 -0.01770 1.98244 D79 2.11881 -0.00055 0.00000 -0.00012 -0.00011 2.11870 D80 -0.05012 0.00017 0.00000 0.00520 0.00540 -0.04473 D81 0.63119 -0.00171 0.00000 -0.00449 -0.00454 0.62666 D82 -1.12648 -0.00010 0.00000 0.00552 0.00591 -1.12057 D83 -0.99487 -0.00060 0.00000 0.00079 0.00068 -0.99418 D84 -0.87620 0.00025 0.00000 0.01812 0.01828 -0.85792 D85 -3.04514 0.00097 0.00000 0.02344 0.02378 -3.02135 D86 -0.59222 0.00179 0.00000 0.01886 0.01892 -0.57330 D87 0.67509 0.00055 0.00000 0.00146 0.00156 0.67666 D88 1.13131 0.00056 0.00000 0.00073 0.00053 1.13183 D89 1.33673 0.00037 0.00000 -0.01642 -0.01754 1.31919 D90 3.04767 -0.00069 0.00000 -0.01767 -0.01795 3.02972 D91 2.72116 0.00280 0.00000 0.03399 0.03426 2.75543 D92 -2.29471 0.00156 0.00000 0.01660 0.01691 -2.27780 D93 -1.83849 0.00158 0.00000 0.01586 0.01587 -1.82262 D94 -1.63307 0.00138 0.00000 -0.00128 -0.00220 -1.63527 D95 0.07787 0.00032 0.00000 -0.00254 -0.00261 0.07526 D96 0.12668 -0.00058 0.00000 -0.02080 -0.02070 0.10599 D97 -2.34996 -0.00262 0.00000 -0.05859 -0.05890 -2.40886 D98 2.25801 -0.00180 0.00000 -0.03668 -0.03700 2.22102 D99 -2.69889 0.00008 0.00000 -0.03988 -0.03927 -2.73816 D100 1.10765 -0.00196 0.00000 -0.07767 -0.07747 1.03018 D101 -0.56756 -0.00114 0.00000 -0.05575 -0.05557 -0.62313 D102 2.70553 0.00159 0.00000 0.01091 0.01144 2.71697 D103 0.22888 -0.00044 0.00000 -0.02687 -0.02676 0.20212 D104 -1.44633 0.00038 0.00000 -0.00496 -0.00486 -1.45119 D105 -1.30944 0.00026 0.00000 -0.05226 -0.05318 -1.36262 D106 2.49710 -0.00177 0.00000 -0.09005 -0.09138 2.40572 D107 0.82189 -0.00095 0.00000 -0.06814 -0.06948 0.75241 D108 2.89182 0.00085 0.00000 0.02566 0.02554 2.91736 D109 -1.33662 0.00129 0.00000 0.03373 0.03357 -1.30305 D110 -0.31370 -0.00008 0.00000 -0.01147 -0.01115 -0.32485 D111 1.74105 0.00036 0.00000 -0.00340 -0.00312 1.73793 D112 -1.10651 -0.00010 0.00000 -0.00788 -0.00772 -1.11423 D113 0.94823 0.00034 0.00000 0.00019 0.00031 0.94854 D114 2.38058 0.00034 0.00000 0.05209 0.05210 2.43269 D115 0.25731 -0.00041 0.00000 0.03917 0.03903 0.29634 D116 -1.97576 -0.00092 0.00000 -0.01896 -0.01868 -1.99443 D117 -1.98683 0.00054 0.00000 0.05607 0.05593 -1.93089 D118 -0.47549 -0.00013 0.00000 -0.00580 -0.00574 -0.48123 D119 -2.59876 -0.00088 0.00000 -0.01872 -0.01882 -2.61757 D120 1.45136 -0.00139 0.00000 -0.07685 -0.07652 1.37484 D121 1.44029 0.00008 0.00000 -0.00182 -0.00191 1.43838 D122 -0.44158 0.00223 0.00000 0.08733 0.08704 -0.35454 D123 -2.56485 0.00148 0.00000 0.07441 0.07397 -2.49089 D124 1.48526 0.00097 0.00000 0.01628 0.01626 1.50153 D125 1.47419 0.00243 0.00000 0.09131 0.09088 1.56507 D126 1.22883 0.00049 0.00000 0.00759 0.00774 1.23657 D127 -0.89444 -0.00026 0.00000 -0.00532 -0.00533 -0.89977 D128 -3.12751 -0.00077 0.00000 -0.06345 -0.06303 3.09264 D129 -3.13858 0.00070 0.00000 0.01158 0.01158 -3.12701 D130 1.25651 0.00034 0.00000 0.00794 0.00799 1.26450 D131 -0.86676 -0.00041 0.00000 -0.00497 -0.00508 -0.87184 D132 -3.09983 -0.00092 0.00000 -0.06311 -0.06279 3.12057 D133 -3.11090 0.00054 0.00000 0.01193 0.01183 -3.09908 D134 -2.76080 0.00056 0.00000 -0.00459 -0.00528 -2.76608 D135 -0.73034 0.00178 0.00000 0.01048 0.00971 -0.72063 D136 2.26092 0.00071 0.00000 -0.00683 -0.00732 2.25360 D137 1.28261 0.00204 0.00000 0.02504 0.02426 1.30687 D138 0.02403 -0.00130 0.00000 -0.00577 -0.00650 0.01754 D139 2.05449 -0.00009 0.00000 0.00931 0.00850 2.06298 D140 -1.23744 -0.00115 0.00000 -0.00801 -0.00853 -1.24597 D141 -2.21575 0.00018 0.00000 0.02386 0.02304 -2.19271 D142 -0.95569 -0.00075 0.00000 -0.02836 -0.02825 -0.98394 D143 1.07477 0.00047 0.00000 -0.01329 -0.01325 1.06151 D144 -2.21716 -0.00059 0.00000 -0.03060 -0.03028 -2.24744 D145 3.08772 0.00073 0.00000 0.00127 0.00129 3.08901 D146 -0.95323 -0.00092 0.00000 -0.03034 -0.03044 -0.98367 D147 1.07722 0.00030 0.00000 -0.01527 -0.01545 1.06178 D148 -2.21470 -0.00076 0.00000 -0.03258 -0.03248 -2.24718 D149 3.09017 0.00056 0.00000 -0.00071 -0.00090 3.08927 D150 2.67472 0.00107 0.00000 0.06762 0.06708 2.74181 D151 0.56889 0.00090 0.00000 0.06129 0.06091 0.62980 D152 1.09195 0.00042 0.00000 0.01162 0.01160 1.10355 D153 -1.01388 0.00026 0.00000 0.00529 0.00542 -1.00846 Item Value Threshold Converged? Maximum Force 0.005258 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.224605 0.001800 NO RMS Displacement 0.034805 0.001200 NO Predicted change in Energy=-6.419105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.796729 -0.567867 2.463748 2 6 0 1.797581 1.620787 3.170548 3 8 0 1.197640 0.375627 3.306551 4 8 0 1.493676 2.552610 3.843541 5 8 0 1.436467 -1.701390 2.423956 6 6 0 5.648198 1.131343 2.068937 7 6 0 5.611496 -0.405066 2.305313 8 1 0 5.330355 1.377855 1.063906 9 1 0 6.674872 1.470118 2.158982 10 1 0 5.651736 -0.942649 1.368693 11 1 0 6.486539 -0.683890 2.883902 12 6 0 4.188827 -0.080498 4.290947 13 1 0 3.678394 -0.517785 5.126261 14 6 0 4.449098 1.294174 4.280032 15 1 0 4.195205 1.895155 5.129904 16 6 0 2.874080 0.149966 1.752900 17 1 0 3.218160 -0.183864 0.796056 18 6 0 2.829141 1.477823 2.098649 19 1 0 2.956777 2.284025 1.403767 20 6 0 4.416499 -0.810983 3.152146 21 1 0 4.106591 -1.839305 3.141417 22 6 0 4.820792 1.895499 3.102106 23 1 0 4.924500 2.967519 3.051894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299951 0.000000 3 O 1.399788 1.388830 0.000000 4 O 3.425353 1.188937 2.261691 0.000000 5 O 1.190062 3.424130 2.269364 4.484976 0.000000 6 C 4.228120 4.034892 4.680840 4.735956 5.088133 7 C 3.821524 4.404391 4.592829 5.298154 4.373260 8 H 4.269883 4.120370 4.807624 4.881243 5.147218 9 H 5.295521 4.983366 5.702183 5.554667 6.129401 10 H 4.025008 4.967132 5.033102 5.969186 4.411096 11 H 4.710022 5.232594 5.410514 6.026983 5.172049 12 C 3.049314 3.141293 3.181869 3.794373 3.699789 13 H 3.260697 3.454817 3.203696 3.980664 3.705349 14 C 3.714990 2.892780 3.516159 3.241714 4.636203 15 H 4.350581 3.108530 3.823478 3.063534 5.279009 16 C 1.476913 2.309090 2.296782 3.471167 2.438148 17 H 2.224661 3.303486 3.270797 4.444018 2.850855 18 C 2.320349 1.494498 2.309904 2.446076 3.486081 19 H 3.256156 2.214754 3.218249 2.857499 4.385847 20 C 2.719594 3.573874 3.434085 4.509399 3.194320 21 H 2.722361 4.159882 3.659944 5.158413 2.768273 22 C 3.952294 3.036438 3.934341 3.471487 4.985093 23 H 4.756870 3.406668 4.546673 3.545336 5.861688 6 7 8 9 10 6 C 0.000000 7 C 1.554919 0.000000 8 H 1.082534 2.190648 0.000000 9 H 1.084867 2.160670 1.736499 0.000000 10 H 2.189018 1.080682 2.362397 2.737300 0.000000 11 H 2.159179 1.085453 2.983276 2.280510 1.749203 12 C 2.921584 2.464158 3.720709 3.623549 3.379790 13 H 3.993367 3.421599 4.777567 4.662122 4.265432 14 C 2.520575 2.852736 3.335728 3.079591 3.863368 15 H 3.473343 3.908351 4.253058 3.893042 4.931666 16 C 2.959512 2.847221 2.831203 4.043974 3.009451 17 H 3.042216 2.838105 2.640469 4.067196 2.612654 18 C 2.840425 3.365929 2.708644 3.846211 3.789269 19 H 3.002478 3.884781 2.563303 3.880338 4.204220 20 C 2.542254 1.519839 3.160203 3.360066 2.173442 21 H 3.514473 2.240726 4.020419 4.302735 2.516748 22 C 1.528389 2.559822 2.163762 2.123216 3.427867 23 H 2.204877 3.521885 2.577565 2.470486 4.318733 11 12 13 14 15 11 H 0.000000 12 C 2.761040 0.000000 13 H 3.597422 1.072152 0.000000 14 C 3.164346 1.399137 2.143195 0.000000 15 H 4.116578 2.146414 2.467668 1.071411 0.000000 16 C 3.876125 2.867640 3.531626 3.190031 4.024328 17 H 3.910425 3.628656 4.367378 3.979685 4.905015 18 C 4.320438 3.013848 3.724260 2.723311 3.350941 19 H 4.843402 3.929978 4.714640 3.388175 3.945760 20 C 2.091213 1.371974 2.127885 2.388489 3.359119 21 H 2.658092 2.102757 2.422679 3.351485 4.231800 22 C 3.078242 2.391085 3.350554 1.373775 2.122103 23 H 3.975044 3.371480 4.243008 2.129416 2.449482 16 17 18 19 20 16 C 0.000000 17 H 1.070225 0.000000 18 C 1.372868 2.146925 0.000000 19 H 2.164010 2.555016 1.071967 0.000000 20 C 2.293549 2.716699 2.977951 3.842745 0.000000 21 H 2.721078 3.005081 3.704400 4.619886 1.074060 22 C 2.942266 3.494287 2.268932 2.551443 2.736969 23 H 3.718899 4.234573 2.741969 2.656204 3.813815 21 22 23 21 H 0.000000 22 C 3.802682 0.000000 23 H 4.876735 1.078195 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 -1.522850 -1.155121 -0.212332 2 6 0 -1.475344 1.144320 -0.202914 3 8 0 -2.133348 0.012430 0.260449 4 8 0 -1.781485 2.242948 0.133042 5 8 0 -1.926396 -2.239204 0.067243 6 6 0 2.412401 0.263510 -0.827384 7 6 0 2.297891 -1.126680 -0.140338 8 1 0 2.167551 0.198470 -1.879856 9 1 0 3.444663 0.592464 -0.771172 10 1 0 2.373596 -1.924842 -0.864961 11 1 0 3.123363 -1.233808 0.556317 12 6 0 0.770116 -0.183283 1.547258 13 1 0 0.191569 -0.334624 2.437140 14 6 0 1.087014 1.117023 1.139379 15 1 0 0.806206 1.953500 1.747141 16 6 0 -0.375053 -0.710345 -1.028427 17 1 0 0.013302 -1.326890 -1.812286 18 6 0 -0.386441 0.660344 -1.104901 19 1 0 -0.183086 1.213624 -2.000245 20 6 0 1.037248 -1.230590 0.702214 21 1 0 0.686462 -2.206676 0.981161 22 6 0 1.555086 1.322995 -0.135666 23 1 0 1.705798 2.326350 -0.500452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357127 0.8660465 0.6566861 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.6544614691 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.598377783 A.U. after 14 cycles Convg = 0.4145D-08 -V/T = 2.0021 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 0.002733287 0.003917830 0.003449016 2 6 0.004670201 -0.002720623 0.000217247 3 8 0.003150719 -0.002316609 0.005231271 4 8 -0.003217640 0.003118812 -0.000886150 5 8 -0.002552144 -0.001935027 -0.001622451 6 6 -0.003014655 -0.001050467 -0.001078287 7 6 -0.001805506 0.003306567 -0.000635664 8 1 -0.000877571 0.000832611 0.000241592 9 1 -0.000232907 0.000547366 0.000773334 10 1 -0.001437702 0.000117277 -0.000150354 11 1 0.000767149 -0.000850633 -0.001765665 12 6 0.000627164 -0.000198331 0.000033952 13 1 -0.002202036 0.000817126 -0.000880966 14 6 0.001977264 -0.001999649 0.000494972 15 1 -0.003717490 0.000264976 -0.000963662 16 6 -0.003901203 0.005018384 -0.004883910 17 1 0.003497671 -0.006482749 0.006679290 18 6 -0.002504616 0.001292615 -0.008770225 19 1 0.009277696 0.000717405 0.006212000 20 6 0.003527848 0.000657927 0.005561194 21 1 -0.000727166 0.000863754 -0.004799089 22 6 0.001079197 -0.001283054 -0.003613121 23 1 -0.005117559 -0.002635508 0.001155675 ------------------------------------------------------------------- Cartesian Forces: Max 0.009277696 RMS 0.003177513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003764616 RMS 0.000874401 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02888 0.00031 0.00150 0.00233 0.00494 Eigenvalues --- 0.00554 0.00638 0.00906 0.00989 0.01176 Eigenvalues --- 0.01208 0.01267 0.01301 0.01571 0.01679 Eigenvalues --- 0.01851 0.02214 0.02478 0.02796 0.02903 Eigenvalues --- 0.03112 0.03173 0.03421 0.03543 0.03723 Eigenvalues --- 0.03982 0.04599 0.04620 0.05243 0.05881 Eigenvalues --- 0.07126 0.07715 0.08677 0.09608 0.11747 Eigenvalues --- 0.12374 0.12736 0.13340 0.13666 0.16551 Eigenvalues --- 0.19436 0.19920 0.21279 0.24358 0.25962 Eigenvalues --- 0.26496 0.26571 0.27649 0.28322 0.29088 Eigenvalues --- 0.29314 0.31640 0.33851 0.35716 0.38910 Eigenvalues --- 0.39635 0.40403 0.40499 0.40587 0.40783 Eigenvalues --- 0.53469 0.63581 0.65637 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R27 R30 1 -0.37293 -0.31498 -0.27109 -0.23248 -0.22472 R23 R24 R25 D138 D76 1 -0.21971 -0.21512 -0.19633 0.13799 0.12409 RFO step: Lambda0=1.084716629D-06 Lambda=-9.68759064D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.03580228 RMS(Int)= 0.00094573 Iteration 2 RMS(Cart)= 0.00081094 RMS(Int)= 0.00047355 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00047355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64522 -0.00058 0.00000 -0.00256 -0.00252 2.64269 R2 2.24889 0.00267 0.00000 0.00959 0.00959 2.25848 R3 2.79096 0.00051 0.00000 0.00031 0.00061 2.79157 R4 2.62451 0.00012 0.00000 -0.00041 -0.00070 2.62380 R5 2.24677 0.00277 0.00000 0.00987 0.00987 2.25664 R6 2.82419 -0.00035 0.00000 -0.00515 -0.00538 2.81882 R7 2.93837 -0.00071 0.00000 -0.00262 -0.00238 2.93600 R8 2.04569 -0.00021 0.00000 -0.00007 -0.00004 2.04565 R9 2.05010 0.00001 0.00000 0.00023 0.00023 2.05033 R10 2.88824 -0.00131 0.00000 -0.01035 -0.01060 2.87764 R11 2.04219 0.00002 0.00000 0.00045 0.00045 2.04265 R12 2.05121 -0.00010 0.00000 0.00038 0.00038 2.05159 R13 2.87208 -0.00007 0.00000 -0.00054 0.00007 2.87215 R14 5.35020 -0.00151 0.00000 0.00630 0.00577 5.35597 R15 2.02607 0.00003 0.00000 -0.00025 -0.00025 2.02582 R16 2.64399 -0.00095 0.00000 -0.00077 -0.00049 2.64350 R17 2.59265 -0.00067 0.00000 -0.00524 -0.00532 2.58734 R18 2.02467 0.00027 0.00000 0.00067 0.00067 2.02534 R19 2.59606 0.00048 0.00000 0.00107 0.00143 2.59749 R20 2.02243 -0.00122 0.00000 -0.00707 -0.00674 2.01569 R21 2.59434 -0.00068 0.00000 0.00130 0.00222 2.59656 R22 4.33418 -0.00024 0.00000 -0.00393 -0.00402 4.33016 R23 5.14209 -0.00106 0.00000 -0.04403 -0.04389 5.09820 R24 5.56008 -0.00134 0.00000 -0.03100 -0.03197 5.52811 R25 5.13382 -0.00243 0.00000 -0.08978 -0.08989 5.04393 R26 2.02572 -0.00128 0.00000 -0.00621 -0.00579 2.01993 R27 5.62751 -0.00070 0.00000 -0.00150 -0.00219 5.62532 R28 4.28766 -0.00195 0.00000 -0.07793 -0.07763 4.21003 R29 5.18157 -0.00310 0.00000 -0.11921 -0.11883 5.06274 R30 4.82153 -0.00376 0.00000 -0.13941 -0.13925 4.68228 R31 2.02968 0.00002 0.00000 0.00196 0.00264 2.03232 R32 2.03749 -0.00094 0.00000 -0.00494 -0.00483 2.03266 A1 2.13244 -0.00068 0.00000 -0.00191 -0.00200 2.13043 A2 1.84875 0.00066 0.00000 0.00482 0.00498 1.85373 A3 2.30188 0.00002 0.00000 -0.00298 -0.00306 2.29882 A4 2.13746 -0.00060 0.00000 -0.00080 -0.00050 2.13696 A5 1.85734 0.00103 0.00000 0.00712 0.00653 1.86387 A6 2.28815 -0.00043 0.00000 -0.00637 -0.00607 2.28208 A7 1.93956 -0.00112 0.00000 -0.00581 -0.00630 1.93326 A8 1.93822 0.00000 0.00000 0.00350 0.00388 1.94209 A9 1.89471 0.00005 0.00000 0.00050 0.00071 1.89542 A10 1.95895 0.00007 0.00000 -0.00166 -0.00199 1.95696 A11 1.85856 -0.00007 0.00000 0.00149 0.00134 1.85990 A12 1.93348 0.00009 0.00000 -0.00652 -0.00681 1.92667 A13 1.87558 -0.00016 0.00000 0.00301 0.00320 1.87878 A14 1.93788 0.00020 0.00000 0.00021 0.00010 1.93798 A15 1.89212 -0.00027 0.00000 0.00176 0.00179 1.89391 A16 1.94675 0.00030 0.00000 0.00585 0.00591 1.95266 A17 1.87988 -0.00013 0.00000 -0.00424 -0.00421 1.87567 A18 1.95987 -0.00044 0.00000 -0.00937 -0.00939 1.95048 A19 1.84237 0.00033 0.00000 0.00608 0.00604 1.84841 A20 1.50077 -0.00018 0.00000 -0.01029 -0.01031 1.49046 A21 2.08905 -0.00011 0.00000 -0.00039 -0.00042 2.08863 A22 2.10428 0.00006 0.00000 0.00062 0.00059 2.10487 A23 2.07805 -0.00004 0.00000 -0.00394 -0.00421 2.07384 A24 2.09537 -0.00026 0.00000 -0.00241 -0.00266 2.09271 A25 2.07954 0.00031 0.00000 0.00182 0.00194 2.08148 A26 2.09293 -0.00016 0.00000 -0.00373 -0.00390 2.08903 A27 2.10974 0.00044 0.00000 0.00663 0.00551 2.11525 A28 1.90182 -0.00015 0.00000 -0.00277 -0.00381 1.89800 A29 1.56409 -0.00089 0.00000 -0.01666 -0.01614 1.54795 A30 1.29687 -0.00048 0.00000 -0.00099 0.00052 1.29739 A31 2.15349 -0.00134 0.00000 -0.05238 -0.05212 2.10137 A32 1.20122 0.00059 0.00000 0.03623 0.03751 1.23873 A33 1.23471 -0.00090 0.00000 -0.04682 -0.04638 1.18833 A34 1.31474 0.00036 0.00000 0.00613 0.00648 1.32122 A35 1.61909 0.00039 0.00000 0.00902 0.00929 1.62838 A36 0.76740 -0.00003 0.00000 -0.00141 -0.00145 0.76595 A37 2.13813 0.00067 0.00000 0.03159 0.03144 2.16957 A38 1.65345 -0.00141 0.00000 -0.07220 -0.07191 1.58154 A39 1.96310 0.00042 0.00000 0.02803 0.02729 1.99039 A40 2.20608 0.00032 0.00000 0.01643 0.01529 2.22137 A41 1.07453 0.00013 0.00000 0.00346 0.00365 1.07818 A42 1.47066 0.00027 0.00000 0.00984 0.01008 1.48073 A43 1.87104 -0.00036 0.00000 -0.00016 0.00005 1.87109 A44 2.06595 0.00089 0.00000 0.01511 0.01258 2.07854 A45 1.75963 -0.00078 0.00000 -0.00057 -0.00058 1.75905 A46 1.84531 -0.00123 0.00000 -0.05046 -0.04999 1.79531 A47 1.79892 -0.00121 0.00000 -0.06251 -0.06224 1.73668 A48 2.16551 0.00047 0.00000 0.02731 0.02742 2.19293 A49 2.19941 0.00067 0.00000 0.03732 0.03639 2.23579 A50 2.40967 -0.00058 0.00000 -0.03686 -0.03707 2.37260 A51 1.29301 -0.00072 0.00000 -0.03817 -0.03780 1.25521 A52 1.06687 0.00015 0.00000 0.00408 0.00412 1.07099 A53 1.45780 0.00025 0.00000 0.01540 0.01555 1.47335 A54 2.03842 0.00047 0.00000 0.01846 0.01807 2.05648 A55 1.64781 -0.00079 0.00000 -0.01449 -0.01479 1.63302 A56 1.37142 -0.00046 0.00000 -0.00543 -0.00486 1.36656 A57 1.58752 -0.00106 0.00000 -0.03239 -0.03231 1.55521 A58 2.06804 0.00002 0.00000 -0.00332 -0.00429 2.06376 A59 1.74337 -0.00055 0.00000 -0.01659 -0.01636 1.72701 A60 2.12206 -0.00036 0.00000 0.00138 0.00047 2.12253 A61 1.36532 -0.00021 0.00000 -0.00178 -0.00143 1.36389 A62 2.06028 0.00044 0.00000 0.01316 0.01284 2.07312 A63 0.76793 0.00001 0.00000 0.01100 0.01112 0.77905 A64 1.65597 -0.00100 0.00000 -0.05083 -0.05083 1.60514 A65 2.18771 -0.00032 0.00000 -0.01187 -0.01248 2.17523 A66 2.10278 0.00027 0.00000 0.01246 0.01244 2.11522 A67 1.31975 -0.00011 0.00000 0.00553 0.00568 1.32544 A68 1.65510 -0.00048 0.00000 -0.01204 -0.01212 1.64298 A69 1.59247 -0.00070 0.00000 -0.02658 -0.02701 1.56546 A70 1.99716 0.00023 0.00000 0.00658 0.00636 2.00352 A71 1.52527 -0.00066 0.00000 -0.01187 -0.01183 1.51344 A72 1.63197 -0.00038 0.00000 0.00717 0.00710 1.63907 A73 2.02610 -0.00021 0.00000 0.02230 0.02247 2.04856 A74 2.09574 0.00009 0.00000 -0.00490 -0.00521 2.09053 A75 0.79782 0.00008 0.00000 0.01569 0.01606 0.81388 A76 2.25512 -0.00034 0.00000 -0.01672 -0.01720 2.23792 A77 1.45843 -0.00038 0.00000 -0.03000 -0.02953 1.42889 A78 3.31096 0.00103 0.00000 0.04286 0.04301 3.35398 A79 3.39174 0.00044 0.00000 0.00455 0.00696 3.39870 D1 3.13925 0.00079 0.00000 0.04288 0.04237 -3.10157 D2 0.01232 0.00102 0.00000 0.04729 0.04702 0.05935 D3 -2.69770 -0.00234 0.00000 -0.08879 -0.08880 -2.78649 D4 -0.07655 -0.00044 0.00000 -0.01629 -0.01632 -0.09288 D5 1.78536 -0.00079 0.00000 -0.02187 -0.02238 1.76298 D6 2.08285 -0.00020 0.00000 0.00125 0.00044 2.08330 D7 0.82678 -0.00086 0.00000 -0.03750 -0.03795 0.78883 D8 0.46057 -0.00207 0.00000 -0.08380 -0.08354 0.37704 D9 3.08172 -0.00017 0.00000 -0.01130 -0.01106 3.07065 D10 -1.33956 -0.00052 0.00000 -0.01688 -0.01712 -1.35668 D11 -1.04206 0.00007 0.00000 0.00624 0.00570 -1.03636 D12 -2.29814 -0.00060 0.00000 -0.03251 -0.03269 -2.33083 D13 -3.07017 -0.00099 0.00000 -0.05570 -0.05547 -3.12563 D14 0.05033 -0.00117 0.00000 -0.05783 -0.05753 -0.00720 D15 -0.09771 0.00085 0.00000 0.04579 0.04562 -0.05208 D16 2.45897 0.00239 0.00000 0.11509 0.11583 2.57479 D17 -0.95200 0.00095 0.00000 0.04685 0.04637 -0.90563 D18 -2.04828 0.00105 0.00000 0.04628 0.04639 -2.00188 D19 -2.44925 0.00107 0.00000 0.04185 0.04140 -2.40784 D20 3.02027 0.00064 0.00000 0.04352 0.04344 3.06371 D21 -0.70624 0.00218 0.00000 0.11283 0.11365 -0.59260 D22 2.16598 0.00074 0.00000 0.04459 0.04419 2.21017 D23 1.06970 0.00085 0.00000 0.04401 0.04421 1.11391 D24 0.66873 0.00086 0.00000 0.03958 0.03922 0.70795 D25 0.37873 -0.00075 0.00000 -0.02561 -0.02544 0.35329 D26 2.44047 -0.00096 0.00000 -0.02957 -0.02942 2.41105 D27 -1.82151 -0.00055 0.00000 -0.01787 -0.01763 -1.83915 D28 -1.65885 -0.00070 0.00000 -0.02971 -0.02973 -1.68857 D29 0.40289 -0.00091 0.00000 -0.03367 -0.03370 0.36919 D30 2.42409 -0.00050 0.00000 -0.02197 -0.02192 2.40218 D31 2.55372 -0.00057 0.00000 -0.03276 -0.03294 2.52078 D32 -1.66772 -0.00078 0.00000 -0.03673 -0.03692 -1.70464 D33 0.35348 -0.00038 0.00000 -0.02503 -0.02513 0.32835 D34 1.05290 -0.00009 0.00000 -0.00637 -0.00660 1.04630 D35 3.11252 -0.00007 0.00000 -0.00300 -0.00284 3.10968 D36 -1.13641 -0.00025 0.00000 -0.00196 -0.00181 -1.13822 D37 0.30357 -0.00092 0.00000 -0.00276 -0.00266 0.30091 D38 -1.06030 0.00006 0.00000 0.01294 0.01293 -1.04737 D39 -1.38845 -0.00023 0.00000 -0.00584 -0.00549 -1.39394 D40 -1.81774 -0.00027 0.00000 -0.01615 -0.01580 -1.83354 D41 3.00823 0.00047 0.00000 0.02910 0.02954 3.03777 D42 2.48117 -0.00079 0.00000 -0.00437 -0.00421 2.47696 D43 1.11731 0.00018 0.00000 0.01132 0.01138 1.12869 D44 0.78916 -0.00010 0.00000 -0.00745 -0.00704 0.78211 D45 0.35987 -0.00014 0.00000 -0.01776 -0.01735 0.34251 D46 -1.09735 0.00060 0.00000 0.02748 0.02799 -1.06936 D47 -1.77829 -0.00092 0.00000 -0.00434 -0.00442 -1.78271 D48 3.14103 0.00006 0.00000 0.01135 0.01117 -3.13098 D49 2.81288 -0.00023 0.00000 -0.00743 -0.00725 2.80563 D50 2.38359 -0.00027 0.00000 -0.01773 -0.01756 2.36603 D51 0.92638 0.00047 0.00000 0.02751 0.02778 0.95415 D52 -0.82812 0.00121 0.00000 0.03607 0.03630 -0.79182 D53 0.97672 0.00026 0.00000 0.01309 0.01296 0.98968 D54 1.26233 0.00062 0.00000 0.03613 0.03558 1.29791 D55 0.52070 0.00038 0.00000 0.01563 0.01533 0.53603 D56 2.82221 -0.00079 0.00000 -0.02494 -0.02503 2.79718 D57 -3.01622 0.00105 0.00000 0.03848 0.03885 -2.97737 D58 -1.21138 0.00010 0.00000 0.01550 0.01551 -1.19587 D59 -0.92577 0.00046 0.00000 0.03853 0.03813 -0.88764 D60 -1.66740 0.00022 0.00000 0.01804 0.01789 -1.64951 D61 0.63411 -0.00095 0.00000 -0.02253 -0.02248 0.61163 D62 1.22333 0.00124 0.00000 0.04480 0.04518 1.26852 D63 3.02817 0.00029 0.00000 0.02182 0.02185 3.05002 D64 -2.96940 0.00065 0.00000 0.04485 0.04446 -2.92494 D65 2.57215 0.00041 0.00000 0.02436 0.02422 2.59637 D66 -1.40952 -0.00076 0.00000 -0.01621 -0.01615 -1.42567 D67 -2.32860 0.00157 0.00000 0.08134 0.07978 -2.24881 D68 1.54209 0.00030 0.00000 0.02509 0.02465 1.56675 D69 -0.43047 0.00011 0.00000 0.00715 0.00744 -0.42304 D70 -0.68782 -0.00007 0.00000 0.00120 0.00131 -0.68651 D71 0.68746 -0.00009 0.00000 0.00561 0.00577 0.69323 D72 0.06789 -0.00028 0.00000 -0.00630 -0.00634 0.06155 D73 -2.88630 0.00045 0.00000 0.02019 0.02022 -2.86608 D74 3.04597 -0.00090 0.00000 -0.03168 -0.03193 3.01405 D75 0.09178 -0.00017 0.00000 -0.00519 -0.00537 0.08642 D76 -2.67991 -0.00181 0.00000 -0.05003 -0.05036 -2.73027 D77 1.85606 -0.00074 0.00000 -0.02925 -0.02887 1.82719 D78 1.98244 -0.00133 0.00000 -0.05560 -0.05594 1.92650 D79 2.11870 -0.00037 0.00000 -0.00724 -0.00740 2.11130 D80 -0.04473 0.00005 0.00000 0.00575 0.00620 -0.03853 D81 0.62666 -0.00117 0.00000 -0.02432 -0.02442 0.60223 D82 -1.12057 -0.00010 0.00000 -0.00354 -0.00293 -1.12350 D83 -0.99418 -0.00069 0.00000 -0.02989 -0.03000 -1.02419 D84 -0.85792 0.00027 0.00000 0.01848 0.01853 -0.83939 D85 -3.02135 0.00069 0.00000 0.03147 0.03213 -2.98922 D86 -0.57330 0.00113 0.00000 0.01870 0.01870 -0.55460 D87 0.67666 0.00051 0.00000 0.01468 0.01466 0.69132 D88 1.13183 0.00037 0.00000 0.01071 0.01060 1.14243 D89 1.31919 0.00020 0.00000 0.00887 0.00848 1.32766 D90 3.02972 -0.00038 0.00000 -0.01811 -0.01823 3.01149 D91 2.75543 0.00187 0.00000 0.04501 0.04507 2.80049 D92 -2.27780 0.00125 0.00000 0.04099 0.04103 -2.23677 D93 -1.82262 0.00111 0.00000 0.03701 0.03697 -1.78566 D94 -1.63527 0.00094 0.00000 0.03517 0.03484 -1.60042 D95 0.07526 0.00036 0.00000 0.00820 0.00814 0.08340 D96 0.10599 -0.00031 0.00000 -0.01812 -0.01796 0.08803 D97 -2.40886 -0.00211 0.00000 -0.08644 -0.08685 -2.49571 D98 2.22102 -0.00194 0.00000 -0.08049 -0.08140 2.13962 D99 -2.73816 0.00070 0.00000 0.01525 0.01502 -2.72314 D100 1.03018 -0.00110 0.00000 -0.05307 -0.05387 0.97631 D101 -0.62313 -0.00093 0.00000 -0.04712 -0.04842 -0.67155 D102 2.71697 0.00154 0.00000 0.04662 0.04751 2.76448 D103 0.20212 -0.00026 0.00000 -0.02170 -0.02138 0.18074 D104 -1.45119 -0.00009 0.00000 -0.01575 -0.01593 -1.46711 D105 -1.36262 0.00032 0.00000 -0.01933 -0.01997 -1.38259 D106 2.40572 -0.00148 0.00000 -0.08766 -0.08887 2.31685 D107 0.75241 -0.00131 0.00000 -0.08170 -0.08341 0.66900 D108 2.91736 0.00125 0.00000 0.05187 0.05195 2.96931 D109 -1.30305 0.00145 0.00000 0.06443 0.06439 -1.23866 D110 -0.32485 -0.00002 0.00000 -0.00611 -0.00612 -0.33097 D111 1.73793 0.00018 0.00000 0.00646 0.00632 1.74425 D112 -1.11423 0.00018 0.00000 -0.00199 -0.00183 -1.11606 D113 0.94854 0.00037 0.00000 0.01058 0.01061 0.95916 D114 2.43269 0.00027 0.00000 0.02545 0.02533 2.45802 D115 0.29634 -0.00025 0.00000 0.00955 0.00951 0.30585 D116 -1.99443 -0.00070 0.00000 -0.02921 -0.02893 -2.02336 D117 -1.93089 0.00047 0.00000 0.03783 0.03735 -1.89354 D118 -0.48123 -0.00014 0.00000 -0.00431 -0.00442 -0.48565 D119 -2.61757 -0.00066 0.00000 -0.02020 -0.02025 -2.63782 D120 1.37484 -0.00111 0.00000 -0.05896 -0.05868 1.31616 D121 1.43838 0.00006 0.00000 0.00807 0.00759 1.44597 D122 -0.35454 0.00159 0.00000 0.07539 0.07555 -0.27899 D123 -2.49089 0.00107 0.00000 0.05949 0.05973 -2.43115 D124 1.50153 0.00062 0.00000 0.02073 0.02129 1.52282 D125 1.56507 0.00179 0.00000 0.08777 0.08757 1.65264 D126 1.23657 0.00032 0.00000 0.00259 0.00285 1.23943 D127 -0.89977 -0.00020 0.00000 -0.01331 -0.01297 -0.91274 D128 3.09264 -0.00065 0.00000 -0.05207 -0.05140 3.04124 D129 -3.12701 0.00052 0.00000 0.01497 0.01487 -3.11213 D130 1.26450 0.00014 0.00000 -0.00120 -0.00117 1.26333 D131 -0.87184 -0.00038 0.00000 -0.01709 -0.01699 -0.88883 D132 3.12057 -0.00083 0.00000 -0.05585 -0.05543 3.06514 D133 -3.09908 0.00034 0.00000 0.01118 0.01085 -3.08823 D134 -2.76608 0.00059 0.00000 0.03335 0.03280 -2.73328 D135 -0.72063 0.00133 0.00000 0.05975 0.05917 -0.66146 D136 2.25360 0.00011 0.00000 0.00222 0.00193 2.25553 D137 1.30687 0.00169 0.00000 0.07334 0.07250 1.37936 D138 0.01754 -0.00094 0.00000 -0.04071 -0.04010 -0.02256 D139 2.06298 -0.00020 0.00000 -0.01432 -0.01373 2.04926 D140 -1.24597 -0.00142 0.00000 -0.07185 -0.07096 -1.31694 D141 -2.19271 0.00016 0.00000 -0.00072 -0.00040 -2.19311 D142 -0.98394 -0.00040 0.00000 -0.02379 -0.02373 -1.00766 D143 1.06151 0.00034 0.00000 0.00260 0.00264 1.06415 D144 -2.24744 -0.00088 0.00000 -0.05492 -0.05459 -2.30204 D145 3.08901 0.00070 0.00000 0.01620 0.01597 3.10497 D146 -0.98367 -0.00055 0.00000 -0.02779 -0.02796 -1.01163 D147 1.06178 0.00019 0.00000 -0.00139 -0.00159 1.06018 D148 -2.24718 -0.00103 0.00000 -0.05892 -0.05883 -2.30601 D149 3.08927 0.00055 0.00000 0.01220 0.01173 3.10100 D150 2.74181 0.00019 0.00000 0.04074 0.04017 2.78197 D151 0.62980 0.00003 0.00000 0.02864 0.02816 0.65796 D152 1.10355 0.00040 0.00000 0.01348 0.01347 1.11702 D153 -1.00846 0.00025 0.00000 0.00138 0.00147 -1.00700 Item Value Threshold Converged? Maximum Force 0.003765 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.192360 0.001800 NO RMS Displacement 0.035666 0.001200 NO Predicted change in Energy=-5.987710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.819438 -0.554197 2.519159 2 6 0 1.855000 1.648280 3.158118 3 8 0 1.275347 0.405934 3.378104 4 8 0 1.554898 2.616075 3.790046 5 8 0 1.436597 -1.686312 2.509146 6 6 0 5.631933 1.149490 2.076457 7 6 0 5.607358 -0.389604 2.287295 8 1 0 5.315286 1.413926 1.075637 9 1 0 6.654776 1.496554 2.179119 10 1 0 5.628907 -0.911306 1.340852 11 1 0 6.498032 -0.676387 2.837841 12 6 0 4.166902 -0.108835 4.280715 13 1 0 3.629212 -0.554174 5.094218 14 6 0 4.401416 1.270244 4.278179 15 1 0 4.093413 1.866146 5.114072 16 6 0 2.880275 0.131503 1.753218 17 1 0 3.233240 -0.260109 0.825957 18 6 0 2.862412 1.467702 2.072972 19 1 0 3.045389 2.273091 1.394430 20 6 0 4.429880 -0.825192 3.143931 21 1 0 4.118764 -1.853567 3.096362 22 6 0 4.789359 1.883607 3.110865 23 1 0 4.855516 2.956333 3.067462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293564 0.000000 3 O 1.398454 1.388458 0.000000 4 O 3.425750 1.194162 2.265517 0.000000 5 O 1.195137 3.422825 2.271252 4.490572 0.000000 6 C 4.199244 3.960303 4.607277 4.659343 5.082307 7 C 3.798577 4.357923 4.537517 5.264485 4.373319 8 H 4.263592 4.045396 4.757994 4.791002 5.168235 9 H 5.263240 4.900949 5.618297 5.464172 6.121188 10 H 4.003497 4.908799 4.983874 5.919335 4.420522 11 H 4.691027 5.202346 5.360946 6.015113 5.171665 12 C 2.968504 3.113289 3.072586 3.806371 3.616830 13 H 3.147413 3.427406 3.067170 4.006761 3.573779 14 C 3.617920 2.807433 3.365928 3.186252 4.545421 15 H 4.214569 2.980556 3.617637 2.959645 5.144344 16 C 1.477235 2.307714 2.300295 3.475398 2.441329 17 H 2.225366 3.313679 3.284876 4.458149 2.845190 18 C 2.318395 1.491653 2.312898 2.444728 3.488697 19 H 3.280476 2.217659 3.248736 2.842214 4.416750 20 C 2.697811 3.570472 3.394346 4.530487 3.178715 21 H 2.703409 4.170296 3.642765 5.199260 2.750785 22 C 3.887600 2.944159 3.821415 3.385194 4.934309 23 H 4.673567 3.274495 4.406659 3.395878 5.792658 6 7 8 9 10 6 C 0.000000 7 C 1.553662 0.000000 8 H 1.082512 2.192291 0.000000 9 H 1.084988 2.160180 1.737450 0.000000 10 H 2.188150 1.080921 2.361228 2.748251 0.000000 11 H 2.159551 1.085655 2.978870 2.275996 1.746867 12 C 2.930606 2.475372 3.729626 3.630908 3.379972 13 H 4.002530 3.437872 4.781764 4.675182 4.267796 14 C 2.525140 2.858848 3.333478 3.087863 3.859247 15 H 3.479619 3.920601 4.243400 3.912944 4.930434 16 C 2.951678 2.827326 2.834256 4.036287 2.968582 17 H 3.050320 2.790827 2.683216 4.077232 2.535428 18 C 2.787745 3.321182 2.648426 3.793959 3.721448 19 H 2.901353 3.801425 2.447902 3.774443 4.100953 20 C 2.546331 1.519874 3.174182 3.357309 2.167066 21 H 3.514006 2.239127 4.023867 4.300697 2.500041 22 C 1.522780 2.552426 2.153916 2.120788 3.413111 23 H 2.202180 3.516990 2.560816 2.481419 4.305571 11 12 13 14 15 11 H 0.000000 12 C 2.799673 0.000000 13 H 3.651890 1.072020 0.000000 14 C 3.203084 1.398879 2.142597 0.000000 15 H 4.174673 2.144862 2.464514 1.071766 0.000000 16 C 3.862288 2.846298 3.491897 3.160068 3.971905 17 H 3.857439 3.581894 4.296664 3.952778 4.863002 18 C 4.289508 3.010198 3.715360 2.696379 3.304907 19 H 4.764830 3.906662 4.692836 3.340736 3.885833 20 C 2.095969 1.369161 2.125592 2.382893 3.352308 21 H 2.667115 2.109289 2.433005 3.351832 4.231792 22 C 3.089932 2.392870 3.349987 1.374531 2.120728 23 H 3.993399 3.367703 4.235000 2.124838 2.440886 16 17 18 19 20 16 C 0.000000 17 H 1.066657 0.000000 18 C 1.374042 2.162843 0.000000 19 H 2.177703 2.602989 1.068902 0.000000 20 C 2.291424 2.669133 2.976789 3.817974 0.000000 21 H 2.697850 2.911700 3.695480 4.591079 1.075458 22 C 2.925351 3.498261 2.227852 2.477757 2.732748 23 H 3.688967 4.242832 2.679085 2.557815 3.806172 21 22 23 21 H 0.000000 22 C 3.796890 0.000000 23 H 4.866084 1.075640 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 -1.491107 -1.152679 -0.230918 2 6 0 -1.442833 1.140284 -0.210341 3 8 0 -2.075267 0.008139 0.285734 4 8 0 -1.765034 2.245255 0.107857 5 8 0 -1.905284 -2.242486 0.032011 6 6 0 2.393804 0.342707 -0.783131 7 6 0 2.306259 -1.080963 -0.167204 8 1 0 2.168573 0.327150 -1.841839 9 1 0 3.414587 0.698213 -0.689236 10 1 0 2.390102 -1.840382 -0.931824 11 1 0 3.139701 -1.212876 0.515892 12 6 0 0.715646 -0.259983 1.542595 13 1 0 0.099854 -0.464090 2.396038 14 6 0 0.990433 1.065002 1.187953 15 1 0 0.632533 1.867570 1.801529 16 6 0 -0.350948 -0.707605 -1.058064 17 1 0 0.065327 -1.338691 -1.810528 18 6 0 -0.355362 0.665286 -1.114117 19 1 0 -0.093333 1.254778 -1.966402 20 6 0 1.049872 -1.259967 0.669138 21 1 0 0.713316 -2.260595 0.874281 22 6 0 1.491155 1.335578 -0.063207 23 1 0 1.592493 2.355692 -0.388936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2347458 0.8893337 0.6701500 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.9282256074 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603846573 A.U. after 14 cycles Convg = 0.8679D-08 -V/T = 2.0021 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 0.000187127 -0.005705022 0.001582051 2 6 -0.000224514 0.006282316 0.004238679 3 8 0.003651387 -0.000033813 0.001777448 4 8 -0.000825453 -0.004280440 -0.005016140 5 8 0.000515281 0.006018386 -0.001320243 6 6 -0.000478162 -0.001004299 -0.000451729 7 6 -0.001123471 0.001216057 0.000148876 8 1 -0.000011703 0.000261229 -0.000046783 9 1 -0.000197803 0.000317803 0.000576035 10 1 -0.001008485 0.000155083 -0.000080358 11 1 0.000411734 -0.000580687 -0.001149516 12 6 0.001328107 0.000156710 0.000601371 13 1 -0.001179359 0.000596735 -0.000605840 14 6 0.003636572 -0.001397972 0.000937794 15 1 -0.002183310 -0.000015345 -0.000914512 16 6 -0.005134905 0.005603003 -0.000661589 17 1 0.002260770 -0.004515764 0.003709318 18 6 -0.003588462 -0.002152956 -0.005462079 19 1 0.005986200 0.000258217 0.003529374 20 6 0.002181315 -0.000479407 0.001530300 21 1 0.000458299 0.001855805 -0.002730045 22 6 -0.001001169 -0.001660248 -0.001388391 23 1 -0.003659994 -0.000895390 0.001195978 ------------------------------------------------------------------- Cartesian Forces: Max 0.006282316 RMS 0.002576151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005916038 RMS 0.000727491 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02873 0.00048 0.00139 0.00246 0.00405 Eigenvalues --- 0.00552 0.00594 0.00884 0.00995 0.01190 Eigenvalues --- 0.01218 0.01270 0.01438 0.01562 0.01702 Eigenvalues --- 0.01836 0.02209 0.02463 0.02774 0.02938 Eigenvalues --- 0.03095 0.03168 0.03454 0.03521 0.03696 Eigenvalues --- 0.03976 0.04526 0.04600 0.05210 0.05866 Eigenvalues --- 0.07120 0.07608 0.08634 0.09567 0.11692 Eigenvalues --- 0.12309 0.12690 0.13232 0.13561 0.16485 Eigenvalues --- 0.19357 0.19858 0.21210 0.24238 0.25784 Eigenvalues --- 0.26429 0.26488 0.27487 0.28227 0.28987 Eigenvalues --- 0.29206 0.31500 0.33773 0.35650 0.38700 Eigenvalues --- 0.39634 0.40400 0.40490 0.40586 0.40780 Eigenvalues --- 0.53393 0.63575 0.65961 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R27 R23 1 -0.36847 -0.31618 -0.26173 -0.23096 -0.21624 R24 R30 R25 D138 D76 1 -0.21344 -0.21203 -0.19084 0.13542 0.12819 RFO step: Lambda0=5.545133729D-05 Lambda=-5.77137779D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.03801564 RMS(Int)= 0.00110735 Iteration 2 RMS(Cart)= 0.00100305 RMS(Int)= 0.00052667 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00052667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64269 -0.00025 0.00000 0.00356 0.00418 2.64687 R2 2.25848 -0.00586 0.00000 -0.01025 -0.01025 2.24824 R3 2.79157 -0.00100 0.00000 -0.00459 -0.00437 2.78720 R4 2.62380 -0.00096 0.00000 0.00059 0.00073 2.62453 R5 2.25664 -0.00592 0.00000 -0.00996 -0.00996 2.24668 R6 2.81882 -0.00036 0.00000 -0.00712 -0.00764 2.81117 R7 2.93600 -0.00062 0.00000 0.00283 0.00315 2.93915 R8 2.04565 -0.00009 0.00000 -0.00068 -0.00060 2.04506 R9 2.05033 -0.00003 0.00000 -0.00038 -0.00038 2.04995 R10 2.87764 -0.00022 0.00000 0.00449 0.00442 2.88206 R11 2.04265 -0.00002 0.00000 0.00028 0.00028 2.04292 R12 2.05159 -0.00009 0.00000 -0.00023 -0.00023 2.05136 R13 2.87215 -0.00068 0.00000 0.00088 0.00164 2.87379 R14 5.35597 -0.00072 0.00000 0.02259 0.02180 5.37777 R15 2.02582 -0.00012 0.00000 -0.00047 -0.00047 2.02535 R16 2.64350 -0.00082 0.00000 -0.00524 -0.00451 2.63899 R17 2.58734 -0.00003 0.00000 0.00564 0.00570 2.59304 R18 2.02534 -0.00009 0.00000 -0.00005 -0.00005 2.02530 R19 2.59749 -0.00017 0.00000 0.00262 0.00325 2.60074 R20 2.01569 -0.00012 0.00000 0.00337 0.00420 2.01989 R21 2.59656 -0.00112 0.00000 -0.00122 -0.00034 2.59622 R22 4.33016 0.00047 0.00000 -0.01115 -0.01080 4.31936 R23 5.09820 -0.00068 0.00000 -0.03476 -0.03410 5.06410 R24 5.52811 -0.00105 0.00000 -0.04819 -0.04969 5.47842 R25 5.04393 -0.00126 0.00000 -0.12344 -0.12418 4.91975 R26 2.01993 -0.00082 0.00000 0.00118 0.00236 2.02230 R27 5.62532 0.00005 0.00000 0.01900 0.01785 5.64317 R28 4.21003 -0.00036 0.00000 -0.06496 -0.06517 4.14486 R29 5.06274 -0.00134 0.00000 -0.11655 -0.11662 4.94612 R30 4.68228 -0.00158 0.00000 -0.12197 -0.12157 4.56071 R31 2.03232 -0.00109 0.00000 -0.00287 -0.00244 2.02988 R32 2.03266 -0.00009 0.00000 0.00297 0.00389 2.03655 A1 2.13043 0.00012 0.00000 0.00286 0.00293 2.13336 A2 1.85373 -0.00035 0.00000 -0.00497 -0.00521 1.84852 A3 2.29882 0.00023 0.00000 0.00237 0.00245 2.30127 A4 2.13696 0.00001 0.00000 0.00483 0.00545 2.14241 A5 1.86387 -0.00073 0.00000 -0.01012 -0.01143 1.85243 A6 2.28208 0.00073 0.00000 0.00556 0.00619 2.28826 A7 1.93326 0.00055 0.00000 0.00720 0.00686 1.94011 A8 1.94209 -0.00002 0.00000 -0.00524 -0.00504 1.93706 A9 1.89542 0.00011 0.00000 0.00553 0.00589 1.90131 A10 1.95696 0.00001 0.00000 0.00003 -0.00034 1.95662 A11 1.85990 -0.00008 0.00000 0.00124 0.00103 1.86093 A12 1.92667 0.00000 0.00000 -0.00163 -0.00180 1.92487 A13 1.87878 -0.00002 0.00000 0.00049 0.00067 1.87945 A14 1.93798 0.00010 0.00000 -0.00236 -0.00273 1.93524 A15 1.89391 -0.00006 0.00000 0.00562 0.00586 1.89977 A16 1.95266 0.00009 0.00000 -0.00088 -0.00072 1.95194 A17 1.87567 -0.00008 0.00000 -0.00317 -0.00312 1.87255 A18 1.95048 -0.00022 0.00000 -0.00507 -0.00510 1.94538 A19 1.84841 0.00017 0.00000 0.00656 0.00648 1.85489 A20 1.49046 -0.00003 0.00000 -0.01418 -0.01416 1.47630 A21 2.08863 -0.00017 0.00000 -0.00080 -0.00075 2.08788 A22 2.10487 0.00011 0.00000 -0.00238 -0.00238 2.10249 A23 2.07384 -0.00003 0.00000 -0.00070 -0.00103 2.07282 A24 2.09271 -0.00008 0.00000 0.00060 0.00027 2.09298 A25 2.08148 0.00005 0.00000 -0.00331 -0.00318 2.07830 A26 2.08903 -0.00010 0.00000 -0.00238 -0.00254 2.08649 A27 2.11525 -0.00011 0.00000 -0.00184 -0.00148 2.11377 A28 1.89800 0.00001 0.00000 -0.00253 -0.00357 1.89443 A29 1.54795 0.00000 0.00000 0.02436 0.02513 1.57308 A30 1.29739 0.00025 0.00000 0.03568 0.03668 1.33407 A31 2.10137 -0.00038 0.00000 -0.02336 -0.02339 2.07798 A32 1.23873 0.00017 0.00000 0.02167 0.02275 1.26148 A33 1.18833 -0.00016 0.00000 -0.03823 -0.03765 1.15068 A34 1.32122 -0.00011 0.00000 0.00119 0.00159 1.32281 A35 1.62838 -0.00028 0.00000 0.00310 0.00338 1.63176 A36 0.76595 0.00008 0.00000 0.00265 0.00268 0.76863 A37 2.16957 0.00047 0.00000 0.02056 0.02066 2.19023 A38 1.58154 -0.00109 0.00000 -0.08140 -0.08120 1.50034 A39 1.99039 0.00009 0.00000 0.01339 0.01250 2.00289 A40 2.22137 0.00015 0.00000 0.02684 0.02538 2.24675 A41 1.07818 -0.00008 0.00000 0.00619 0.00657 1.08474 A42 1.48073 -0.00022 0.00000 0.00950 0.00990 1.49063 A43 1.87109 0.00052 0.00000 0.01135 0.01182 1.88291 A44 2.07854 -0.00014 0.00000 0.00089 0.00067 2.07921 A45 1.75905 0.00065 0.00000 0.05609 0.05615 1.81520 A46 1.79531 -0.00035 0.00000 -0.00374 -0.00307 1.79224 A47 1.73668 -0.00077 0.00000 -0.03465 -0.03485 1.70184 A48 2.19293 0.00006 0.00000 0.00725 0.00637 2.19930 A49 2.23579 0.00025 0.00000 0.02685 0.02558 2.26137 A50 2.37260 -0.00087 0.00000 -0.06667 -0.06655 2.30605 A51 1.25521 -0.00041 0.00000 -0.02915 -0.02755 1.22766 A52 1.07099 -0.00020 0.00000 -0.00128 -0.00106 1.06993 A53 1.47335 -0.00005 0.00000 0.01253 0.01303 1.48638 A54 2.05648 0.00017 0.00000 0.00704 0.00695 2.06343 A55 1.63302 -0.00020 0.00000 -0.00591 -0.00631 1.62671 A56 1.36656 -0.00013 0.00000 -0.00247 -0.00196 1.36460 A57 1.55521 -0.00029 0.00000 -0.02516 -0.02513 1.53008 A58 2.06376 -0.00009 0.00000 -0.00110 -0.00144 2.06232 A59 1.72701 -0.00019 0.00000 -0.00401 -0.00406 1.72295 A60 2.12253 0.00001 0.00000 0.01596 0.01522 2.13775 A61 1.36389 0.00014 0.00000 0.01383 0.01363 1.37752 A62 2.07312 0.00022 0.00000 0.00455 0.00481 2.07793 A63 0.77905 -0.00007 0.00000 0.00932 0.00948 0.78853 A64 1.60514 -0.00059 0.00000 -0.03611 -0.03632 1.56882 A65 2.17523 -0.00042 0.00000 -0.00744 -0.00786 2.16737 A66 2.11522 -0.00003 0.00000 0.00181 0.00183 2.11705 A67 1.32544 0.00008 0.00000 0.01213 0.01234 1.33777 A68 1.64298 -0.00020 0.00000 -0.00768 -0.00762 1.63536 A69 1.56546 -0.00044 0.00000 -0.03796 -0.03852 1.52693 A70 2.00352 0.00028 0.00000 0.00663 0.00653 2.01005 A71 1.51344 0.00008 0.00000 0.00288 0.00292 1.51636 A72 1.63907 0.00031 0.00000 0.03253 0.03218 1.67124 A73 2.04856 0.00040 0.00000 0.05511 0.05466 2.10323 A74 2.09053 -0.00008 0.00000 -0.00479 -0.00463 2.08590 A75 0.81388 -0.00016 0.00000 0.01329 0.01381 0.82769 A76 2.23792 -0.00059 0.00000 -0.02211 -0.02281 2.21511 A77 1.42889 -0.00035 0.00000 -0.02843 -0.02709 1.40180 A78 3.35398 0.00005 0.00000 0.01983 0.02128 3.37525 A79 3.39870 0.00029 0.00000 -0.02218 -0.02113 3.37757 D1 -3.10157 0.00095 0.00000 0.06012 0.05981 -3.04176 D2 0.05935 0.00068 0.00000 0.04778 0.04774 0.10708 D3 -2.78649 -0.00104 0.00000 -0.04599 -0.04597 -2.83247 D4 -0.09288 -0.00013 0.00000 -0.00665 -0.00664 -0.09952 D5 1.76298 0.00008 0.00000 0.01803 0.01720 1.78018 D6 2.08330 0.00009 0.00000 0.02991 0.02888 2.11217 D7 0.78883 0.00002 0.00000 -0.01722 -0.01713 0.77170 D8 0.37704 -0.00134 0.00000 -0.05999 -0.05968 0.31736 D9 3.07065 -0.00044 0.00000 -0.02065 -0.02034 3.05031 D10 -1.35668 -0.00022 0.00000 0.00403 0.00350 -1.35318 D11 -1.03636 -0.00022 0.00000 0.01591 0.01517 -1.02119 D12 -2.33083 -0.00029 0.00000 -0.03122 -0.03083 -2.36166 D13 -3.12563 -0.00093 0.00000 -0.07826 -0.07788 3.07968 D14 -0.00720 -0.00092 0.00000 -0.06742 -0.06692 -0.07411 D15 -0.05208 0.00079 0.00000 0.06112 0.06062 0.00854 D16 2.57479 0.00157 0.00000 0.09593 0.09544 2.67023 D17 -0.90563 0.00060 0.00000 0.05955 0.05896 -0.84666 D18 -2.00188 0.00073 0.00000 0.05231 0.05246 -1.94942 D19 -2.40784 0.00068 0.00000 0.04419 0.04519 -2.36265 D20 3.06371 0.00078 0.00000 0.07315 0.07280 3.13651 D21 -0.59260 0.00156 0.00000 0.10796 0.10762 -0.48497 D22 2.21017 0.00058 0.00000 0.07158 0.07115 2.28132 D23 1.11391 0.00072 0.00000 0.06435 0.06465 1.17856 D24 0.70795 0.00067 0.00000 0.05622 0.05737 0.76533 D25 0.35329 -0.00049 0.00000 -0.03380 -0.03374 0.31955 D26 2.41105 -0.00057 0.00000 -0.03559 -0.03556 2.37549 D27 -1.83915 -0.00034 0.00000 -0.02463 -0.02440 -1.86355 D28 -1.68857 -0.00045 0.00000 -0.03566 -0.03565 -1.72423 D29 0.36919 -0.00053 0.00000 -0.03745 -0.03747 0.33172 D30 2.40218 -0.00030 0.00000 -0.02649 -0.02632 2.37586 D31 2.52078 -0.00050 0.00000 -0.03988 -0.04012 2.48066 D32 -1.70464 -0.00057 0.00000 -0.04167 -0.04194 -1.74658 D33 0.32835 -0.00035 0.00000 -0.03071 -0.03079 0.29756 D34 1.04630 0.00014 0.00000 0.00465 0.00450 1.05080 D35 3.10968 0.00022 0.00000 0.00920 0.00945 3.11913 D36 -1.13822 0.00015 0.00000 0.00964 0.00989 -1.12833 D37 0.30091 0.00012 0.00000 0.02819 0.02838 0.32929 D38 -1.04737 -0.00005 0.00000 0.01714 0.01715 -1.03021 D39 -1.39394 -0.00013 0.00000 -0.00565 -0.00513 -1.39907 D40 -1.83354 -0.00005 0.00000 -0.01311 -0.01200 -1.84554 D41 3.03777 0.00056 0.00000 0.03661 0.03721 3.07498 D42 2.47696 0.00009 0.00000 0.02016 0.02023 2.49719 D43 1.12869 -0.00007 0.00000 0.00910 0.00901 1.13770 D44 0.78211 -0.00015 0.00000 -0.01369 -0.01328 0.76884 D45 0.34251 -0.00007 0.00000 -0.02115 -0.02015 0.32236 D46 -1.06936 0.00054 0.00000 0.02857 0.02906 -1.04030 D47 -1.78271 -0.00001 0.00000 0.02104 0.02088 -1.76183 D48 -3.13098 -0.00018 0.00000 0.00999 0.00965 -3.12133 D49 2.80563 -0.00026 0.00000 -0.01280 -0.01263 2.79300 D50 2.36603 -0.00018 0.00000 -0.02026 -0.01950 2.34653 D51 0.95415 0.00044 0.00000 0.02946 0.02971 0.98386 D52 -0.79182 0.00038 0.00000 0.01678 0.01670 -0.77512 D53 0.98968 0.00008 0.00000 0.01016 0.00973 0.99941 D54 1.29791 0.00034 0.00000 0.03408 0.03349 1.33139 D55 0.53603 0.00035 0.00000 0.01773 0.01722 0.55326 D56 2.79718 -0.00039 0.00000 -0.00895 -0.00950 2.78767 D57 -2.97737 0.00035 0.00000 0.02450 0.02477 -2.95260 D58 -1.19587 0.00006 0.00000 0.01788 0.01780 -1.17807 D59 -0.88764 0.00032 0.00000 0.04180 0.04155 -0.84609 D60 -1.64951 0.00033 0.00000 0.02545 0.02529 -1.62422 D61 0.61163 -0.00041 0.00000 -0.00123 -0.00144 0.61020 D62 1.26852 0.00046 0.00000 0.02704 0.02734 1.29586 D63 3.05002 0.00017 0.00000 0.02043 0.02037 3.07039 D64 -2.92494 0.00042 0.00000 0.04435 0.04413 -2.88081 D65 2.59637 0.00044 0.00000 0.02800 0.02787 2.62424 D66 -1.42567 -0.00031 0.00000 0.00132 0.00114 -1.42453 D67 -2.24881 0.00101 0.00000 0.07777 0.07682 -2.17199 D68 1.56675 0.00031 0.00000 0.02968 0.02897 1.59571 D69 -0.42304 -0.00006 0.00000 -0.00534 -0.00533 -0.42837 D70 -0.68651 -0.00003 0.00000 -0.00823 -0.00837 -0.69488 D71 0.69323 -0.00003 0.00000 0.00306 0.00319 0.69642 D72 0.06155 -0.00022 0.00000 -0.01135 -0.01153 0.05002 D73 -2.86608 0.00047 0.00000 0.01584 0.01586 -2.85023 D74 3.01405 -0.00071 0.00000 -0.03449 -0.03490 2.97915 D75 0.08642 -0.00002 0.00000 -0.00730 -0.00751 0.07891 D76 -2.73027 -0.00072 0.00000 -0.01891 -0.01906 -2.74932 D77 1.82719 -0.00043 0.00000 -0.01154 -0.01112 1.81606 D78 1.92650 -0.00067 0.00000 -0.02922 -0.02977 1.89673 D79 2.11130 -0.00041 0.00000 0.00464 0.00449 2.11579 D80 -0.03853 -0.00003 0.00000 0.00549 0.00576 -0.03277 D81 0.60223 -0.00019 0.00000 0.00427 0.00433 0.60656 D82 -1.12350 0.00010 0.00000 0.01165 0.01226 -1.11124 D83 -1.02419 -0.00014 0.00000 -0.00604 -0.00638 -1.03057 D84 -0.83939 0.00012 0.00000 0.02782 0.02788 -0.81151 D85 -2.98922 0.00050 0.00000 0.02867 0.02915 -2.96007 D86 -0.55460 0.00011 0.00000 -0.00886 -0.00891 -0.56351 D87 0.69132 0.00026 0.00000 0.00709 0.00732 0.69863 D88 1.14243 0.00007 0.00000 0.00249 0.00245 1.14488 D89 1.32766 -0.00020 0.00000 -0.01578 -0.01712 1.31055 D90 3.01149 -0.00044 0.00000 -0.02036 -0.02072 2.99077 D91 2.80049 0.00079 0.00000 0.01790 0.01803 2.81852 D92 -2.23677 0.00095 0.00000 0.03385 0.03425 -2.20252 D93 -1.78566 0.00076 0.00000 0.02925 0.02939 -1.75627 D94 -1.60042 0.00049 0.00000 0.01098 0.00982 -1.59060 D95 0.08340 0.00024 0.00000 0.00639 0.00622 0.08962 D96 0.08803 -0.00036 0.00000 -0.03223 -0.03215 0.05588 D97 -2.49571 -0.00114 0.00000 -0.06769 -0.06806 -2.56378 D98 2.13962 -0.00077 0.00000 -0.05128 -0.05209 2.08753 D99 -2.72314 -0.00012 0.00000 -0.03824 -0.03827 -2.76141 D100 0.97631 -0.00090 0.00000 -0.07371 -0.07418 0.90213 D101 -0.67155 -0.00053 0.00000 -0.05729 -0.05820 -0.72975 D102 2.76448 0.00039 0.00000 0.00125 0.00192 2.76640 D103 0.18074 -0.00039 0.00000 -0.03421 -0.03399 0.14675 D104 -1.46711 -0.00002 0.00000 -0.01780 -0.01802 -1.48513 D105 -1.38259 -0.00074 0.00000 -0.08330 -0.08424 -1.46683 D106 2.31685 -0.00152 0.00000 -0.11877 -0.12015 2.19670 D107 0.66900 -0.00115 0.00000 -0.10235 -0.10417 0.56483 D108 2.96931 0.00033 0.00000 0.04133 0.04113 3.01045 D109 -1.23866 0.00043 0.00000 0.04664 0.04629 -1.19236 D110 -0.33097 0.00004 0.00000 -0.00251 -0.00234 -0.33331 D111 1.74425 0.00014 0.00000 0.00280 0.00282 1.74707 D112 -1.11606 -0.00010 0.00000 -0.00605 -0.00575 -1.12181 D113 0.95916 0.00001 0.00000 -0.00074 -0.00059 0.95857 D114 2.45802 0.00010 0.00000 0.05190 0.05177 2.50979 D115 0.30585 0.00018 0.00000 0.05379 0.05361 0.35945 D116 -2.02336 -0.00054 0.00000 -0.02225 -0.02172 -2.04509 D117 -1.89354 0.00050 0.00000 0.06875 0.06821 -1.82534 D118 -0.48565 0.00002 0.00000 0.00126 0.00119 -0.48446 D119 -2.63782 0.00009 0.00000 0.00315 0.00302 -2.63480 D120 1.31616 -0.00063 0.00000 -0.07289 -0.07231 1.24384 D121 1.44597 0.00042 0.00000 0.01811 0.01762 1.46359 D122 -0.27899 0.00112 0.00000 0.08154 0.08145 -0.19754 D123 -2.43115 0.00120 0.00000 0.08342 0.08328 -2.34788 D124 1.52282 0.00048 0.00000 0.00739 0.00795 1.53077 D125 1.65264 0.00153 0.00000 0.09838 0.09788 1.75052 D126 1.23943 -0.00013 0.00000 -0.00572 -0.00555 1.23388 D127 -0.91274 -0.00006 0.00000 -0.00383 -0.00372 -0.91646 D128 3.04124 -0.00078 0.00000 -0.07987 -0.07905 2.96218 D129 -3.11213 0.00027 0.00000 0.01113 0.01088 -3.10125 D130 1.26333 -0.00018 0.00000 -0.00510 -0.00515 1.25818 D131 -0.88883 -0.00011 0.00000 -0.00322 -0.00332 -0.89215 D132 3.06514 -0.00082 0.00000 -0.07925 -0.07865 2.98649 D133 -3.08823 0.00022 0.00000 0.01174 0.01128 -3.07694 D134 -2.73328 0.00036 0.00000 0.00542 0.00487 -2.72841 D135 -0.66146 0.00059 0.00000 0.01707 0.01628 -0.64518 D136 2.25553 0.00026 0.00000 -0.01991 -0.02052 2.23501 D137 1.37936 0.00091 0.00000 0.03100 0.03023 1.40959 D138 -0.02256 -0.00053 0.00000 -0.01015 -0.01066 -0.03322 D139 2.04926 -0.00030 0.00000 0.00150 0.00075 2.05001 D140 -1.31694 -0.00063 0.00000 -0.03548 -0.03605 -1.35298 D141 -2.19311 0.00002 0.00000 0.01544 0.01470 -2.17840 D142 -1.00766 -0.00040 0.00000 -0.02833 -0.02810 -1.03577 D143 1.06415 -0.00017 0.00000 -0.01668 -0.01669 1.04746 D144 -2.30204 -0.00050 0.00000 -0.05366 -0.05350 -2.35553 D145 3.10497 0.00015 0.00000 -0.00275 -0.00274 3.10223 D146 -1.01163 -0.00048 0.00000 -0.03164 -0.03168 -1.04332 D147 1.06018 -0.00025 0.00000 -0.01999 -0.02027 1.03991 D148 -2.30601 -0.00058 0.00000 -0.05696 -0.05708 -2.36308 D149 3.10100 0.00007 0.00000 -0.00605 -0.00632 3.09468 D150 2.78197 0.00096 0.00000 0.07669 0.07621 2.85818 D151 0.65796 0.00097 0.00000 0.07168 0.07116 0.72911 D152 1.11702 0.00006 0.00000 0.01027 0.01016 1.12718 D153 -1.00700 0.00007 0.00000 0.00526 0.00511 -1.00189 Item Value Threshold Converged? Maximum Force 0.005916 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.254537 0.001800 NO RMS Displacement 0.037910 0.001200 NO Predicted change in Energy=-3.641917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.813470 -0.532027 2.567543 2 6 0 1.853768 1.703488 3.111610 3 8 0 1.295703 0.465604 3.403313 4 8 0 1.516198 2.705412 3.655351 5 8 0 1.400012 -1.647523 2.579499 6 6 0 5.619371 1.166187 2.085960 7 6 0 5.613517 -0.379206 2.261390 8 1 0 5.300733 1.444375 1.089852 9 1 0 6.635144 1.529554 2.199669 10 1 0 5.609234 -0.875991 1.301237 11 1 0 6.522305 -0.677320 2.774823 12 6 0 4.194485 -0.149362 4.286950 13 1 0 3.662052 -0.614504 5.092460 14 6 0 4.393992 1.232759 4.298383 15 1 0 4.055460 1.814841 5.132173 16 6 0 2.883165 0.112659 1.782985 17 1 0 3.253360 -0.331884 0.884185 18 6 0 2.883744 1.456853 2.066956 19 1 0 3.133995 2.243647 1.386106 20 6 0 4.458516 -0.845092 3.134075 21 1 0 4.150847 -1.871743 3.062242 22 6 0 4.757286 1.865777 3.131603 23 1 0 4.776994 2.942699 3.095791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301122 0.000000 3 O 1.400665 1.388843 0.000000 4 O 3.428222 1.188890 2.264703 0.000000 5 O 1.189715 3.423203 2.270432 4.485421 0.000000 6 C 4.195323 3.939596 4.573876 4.654914 5.095442 7 C 3.815422 4.381347 4.545461 5.314698 4.411740 8 H 4.272089 4.004524 4.727617 4.742858 5.195624 9 H 5.256804 4.870672 5.575875 5.450253 6.135527 10 H 4.016176 4.902519 4.982485 5.926318 4.466180 11 H 4.715634 5.251372 5.386896 6.105678 5.217023 12 C 2.961760 3.208338 3.092238 3.965082 3.601243 13 H 3.130378 3.544961 3.101526 4.206164 3.535382 14 C 3.573426 2.843019 3.314978 3.296043 4.496055 15 H 4.136621 2.990405 3.525005 3.069524 5.055247 16 C 1.474923 2.314226 2.295663 3.478034 2.435655 17 H 2.224194 3.326112 3.288528 4.463436 2.835471 18 C 2.313378 1.487609 2.300065 2.439689 3.478694 19 H 3.293015 2.215427 3.257281 2.824883 4.424035 20 C 2.723093 3.644239 3.434210 4.640586 3.210280 21 H 2.739141 4.249857 3.705586 5.314461 2.801858 22 C 3.838448 2.908119 3.743911 3.388798 4.890745 23 H 4.597309 3.175082 4.283686 3.316957 5.721950 6 7 8 9 10 6 C 0.000000 7 C 1.555329 0.000000 8 H 1.082197 2.189928 0.000000 9 H 1.084786 2.165847 1.737700 0.000000 10 H 2.187781 1.081068 2.350309 2.765197 0.000000 11 H 2.165257 1.085532 2.972029 2.283380 1.744886 12 C 2.933484 2.483822 3.739682 3.623854 3.382896 13 H 4.005121 3.446525 4.790107 4.669528 4.270043 14 C 2.529980 2.869671 3.340903 3.084712 3.860897 15 H 3.485109 3.934816 4.245976 3.916087 4.932633 16 C 2.947633 2.815249 2.845793 4.032191 2.939552 17 H 3.047374 2.732998 2.718296 4.078224 2.453595 18 C 2.751091 3.295539 2.607053 3.754451 3.668349 19 H 2.797822 3.713961 2.328381 3.664677 3.983234 20 C 2.547817 1.520743 3.182741 3.354068 2.164349 21 H 3.512650 2.237954 4.026065 4.299370 2.493904 22 C 1.525118 2.555455 2.154452 2.123181 3.404900 23 H 2.210284 3.525769 2.557943 2.500547 4.300633 11 12 13 14 15 11 H 0.000000 12 C 2.825599 0.000000 13 H 3.681906 1.071768 0.000000 14 C 3.240270 1.396493 2.139784 0.000000 15 H 4.225315 2.142854 2.461313 1.071741 0.000000 16 C 3.853719 2.838671 3.476788 3.140772 3.935577 17 H 3.792076 3.535229 4.237509 3.925035 4.826717 18 C 4.277253 3.037489 3.748327 2.703763 3.301005 19 H 4.684146 3.907176 4.710088 3.330292 3.881494 20 C 2.101532 1.372178 2.126686 2.382696 3.351133 21 H 2.670781 2.113861 2.437489 3.350388 4.229020 22 C 3.116075 2.390054 3.346085 1.376252 2.120716 23 H 4.031584 3.364375 4.228886 2.125280 2.437115 16 17 18 19 20 16 C 0.000000 17 H 1.068880 0.000000 18 C 1.373862 2.176038 0.000000 19 H 2.182095 2.626696 1.070153 0.000000 20 C 2.285708 2.603419 2.986235 3.788147 0.000000 21 H 2.679807 2.814353 3.698066 4.558492 1.074166 22 C 2.899056 3.484594 2.193366 2.413425 2.727284 23 H 3.649545 4.235040 2.617373 2.472073 3.801350 21 22 23 21 H 0.000000 22 C 3.787035 0.000000 23 H 4.855105 1.077698 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 -1.446987 -1.186292 -0.232319 2 6 0 -1.490189 1.114185 -0.199114 3 8 0 -2.050986 -0.047492 0.315569 4 8 0 -1.889624 2.198989 0.078575 5 8 0 -1.841658 -2.285395 -0.005101 6 6 0 2.357981 0.496009 -0.773447 7 6 0 2.362303 -0.971705 -0.258815 8 1 0 2.121742 0.535975 -1.828787 9 1 0 3.354128 0.910906 -0.662488 10 1 0 2.448779 -1.668121 -1.081150 11 1 0 3.228286 -1.117003 0.379420 12 6 0 0.770661 -0.350072 1.543856 13 1 0 0.178557 -0.644197 2.387414 14 6 0 0.945835 1.006567 1.262720 15 1 0 0.527342 1.746189 1.915753 16 6 0 -0.324422 -0.693703 -1.052443 17 1 0 0.128959 -1.312517 -1.796767 18 6 0 -0.370245 0.679188 -1.076316 19 1 0 -0.075221 1.304457 -1.893155 20 6 0 1.144255 -1.273551 0.600199 21 1 0 0.860724 -2.300855 0.734693 22 6 0 1.397797 1.378595 0.017170 23 1 0 1.402915 2.421025 -0.256227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340340 0.8858372 0.6684083 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.8538481610 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.606896342 A.U. after 15 cycles Convg = 0.4495D-08 -V/T = 2.0020 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 0.001775163 0.005617528 0.001250291 2 6 0.002593935 -0.005676127 -0.001875141 3 8 0.000070140 -0.001221087 0.002844312 4 8 -0.001960792 0.003583943 0.001126464 5 8 -0.001826085 -0.003653025 0.000035018 6 6 -0.000108039 -0.000421160 0.001279256 7 6 -0.001347317 0.000847425 0.000863568 8 1 0.000381828 0.000590675 -0.000021175 9 1 -0.000008764 -0.000277049 0.000733790 10 1 -0.000784772 0.000033934 -0.000006162 11 1 0.000207197 -0.000069018 -0.000633570 12 6 0.000379227 -0.000573296 -0.001725700 13 1 -0.000710175 0.000243371 -0.000132568 14 6 0.002271567 -0.000930673 -0.000577971 15 1 -0.000902236 -0.000068195 -0.000044992 16 6 -0.001389855 0.001291360 -0.001160165 17 1 -0.000169910 -0.001255141 0.004047008 18 6 0.001516025 0.002308360 -0.007087763 19 1 0.002311444 -0.001645062 0.002715195 20 6 0.000115757 0.002628594 0.000739987 21 1 0.000821281 0.000651543 -0.001603532 22 6 -0.001441059 0.000562532 -0.002098033 23 1 -0.001794560 -0.002569434 0.001331884 ------------------------------------------------------------------- Cartesian Forces: Max 0.007087763 RMS 0.001967847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004092260 RMS 0.000596654 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02869 -0.00039 0.00185 0.00270 0.00474 Eigenvalues --- 0.00567 0.00740 0.00913 0.00986 0.01184 Eigenvalues --- 0.01213 0.01275 0.01409 0.01559 0.01694 Eigenvalues --- 0.01828 0.02202 0.02462 0.02760 0.02934 Eigenvalues --- 0.03083 0.03162 0.03438 0.03508 0.03676 Eigenvalues --- 0.03967 0.04455 0.04590 0.05189 0.05859 Eigenvalues --- 0.07118 0.07532 0.08611 0.09546 0.11647 Eigenvalues --- 0.12233 0.12635 0.13156 0.13492 0.16445 Eigenvalues --- 0.19288 0.19754 0.21137 0.24099 0.25535 Eigenvalues --- 0.26305 0.26472 0.27312 0.28106 0.28847 Eigenvalues --- 0.29096 0.31357 0.33703 0.35610 0.38458 Eigenvalues --- 0.39633 0.40398 0.40482 0.40586 0.40778 Eigenvalues --- 0.53363 0.63564 0.66206 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R27 R23 1 -0.37237 -0.31856 -0.26566 -0.23068 -0.21808 R24 R30 R25 D138 D76 1 -0.21611 -0.21127 -0.19628 0.12908 0.12760 RFO step: Lambda0=1.783518707D-06 Lambda=-3.49880623D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.03037075 RMS(Int)= 0.00066963 Iteration 2 RMS(Cart)= 0.00061809 RMS(Int)= 0.00038001 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00038001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64687 -0.00072 0.00000 -0.00486 -0.00468 2.64220 R2 2.24824 0.00406 0.00000 0.00506 0.00506 2.25329 R3 2.78720 0.00092 0.00000 0.00419 0.00412 2.79132 R4 2.62453 0.00008 0.00000 0.00445 0.00460 2.62913 R5 2.24668 0.00409 0.00000 0.00503 0.00503 2.25170 R6 2.81117 0.00021 0.00000 -0.00446 -0.00452 2.80665 R7 2.93915 -0.00071 0.00000 0.00306 0.00390 2.94305 R8 2.04506 0.00024 0.00000 0.00580 0.00686 2.05192 R9 2.04995 -0.00002 0.00000 -0.00012 -0.00012 2.04983 R10 2.88206 -0.00127 0.00000 -0.00496 -0.00476 2.87729 R11 2.04292 -0.00001 0.00000 0.00035 0.00035 2.04328 R12 2.05136 -0.00011 0.00000 -0.00052 -0.00052 2.05084 R13 2.87379 -0.00128 0.00000 -0.00141 -0.00076 2.87303 R14 5.37777 -0.00012 0.00000 0.15824 0.15722 5.53498 R15 2.02535 0.00015 0.00000 0.00025 0.00025 2.02560 R16 2.63899 -0.00073 0.00000 -0.00071 -0.00044 2.63855 R17 2.59304 -0.00204 0.00000 -0.00667 -0.00662 2.58642 R18 2.02530 0.00021 0.00000 0.00079 0.00079 2.02609 R19 2.60074 -0.00080 0.00000 -0.00026 -0.00005 2.60068 R20 2.01989 -0.00178 0.00000 -0.00558 -0.00557 2.01432 R21 2.59622 -0.00131 0.00000 0.00260 0.00357 2.59979 R22 4.31936 -0.00013 0.00000 -0.07272 -0.07293 4.24643 R23 5.06410 -0.00046 0.00000 -0.09758 -0.09735 4.96675 R24 5.47842 -0.00094 0.00000 0.02981 0.02882 5.50724 R25 4.91975 -0.00135 0.00000 -0.13870 -0.13837 4.78138 R26 2.02230 -0.00170 0.00000 -0.00693 -0.00653 2.01577 R27 5.64317 -0.00105 0.00000 -0.02987 -0.03093 5.61224 R28 4.14486 -0.00036 0.00000 0.04248 0.04214 4.18700 R29 4.94612 -0.00123 0.00000 0.02392 0.02405 4.97017 R30 4.56071 -0.00111 0.00000 0.02053 0.02112 4.58183 R31 2.02988 -0.00029 0.00000 0.00241 0.00277 2.03265 R32 2.03655 -0.00143 0.00000 -0.00481 -0.00470 2.03185 A1 2.13336 -0.00083 0.00000 0.00079 0.00084 2.13420 A2 1.84852 0.00097 0.00000 0.00243 0.00227 1.85080 A3 2.30127 -0.00014 0.00000 -0.00330 -0.00324 2.29803 A4 2.14241 -0.00085 0.00000 -0.00456 -0.00451 2.13790 A5 1.85243 0.00155 0.00000 0.00572 0.00559 1.85802 A6 2.28826 -0.00070 0.00000 -0.00125 -0.00120 2.28707 A7 1.94011 -0.00175 0.00000 -0.00594 -0.00577 1.93434 A8 1.93706 0.00005 0.00000 0.00742 0.00800 1.94506 A9 1.90131 0.00005 0.00000 -0.00227 -0.00215 1.89916 A10 1.95662 -0.00015 0.00000 -0.00154 -0.00213 1.95448 A11 1.86093 0.00001 0.00000 0.00017 -0.00010 1.86083 A12 1.92487 -0.00003 0.00000 -0.00363 -0.00372 1.92115 A13 1.87945 0.00008 0.00000 -0.00029 -0.00004 1.87941 A14 1.93524 0.00007 0.00000 0.00217 0.00219 1.93743 A15 1.89977 -0.00023 0.00000 -0.00087 -0.00094 1.89882 A16 1.95194 0.00028 0.00000 0.00255 0.00264 1.95458 A17 1.87255 0.00007 0.00000 -0.00267 -0.00265 1.86990 A18 1.94538 -0.00029 0.00000 -0.00537 -0.00547 1.93991 A19 1.85489 0.00008 0.00000 0.00410 0.00415 1.85904 A20 1.47630 -0.00016 0.00000 -0.03956 -0.03972 1.43659 A21 2.08788 -0.00018 0.00000 -0.00075 -0.00073 2.08715 A22 2.10249 0.00000 0.00000 0.00160 0.00156 2.10405 A23 2.07282 0.00016 0.00000 -0.00239 -0.00242 2.07040 A24 2.09298 -0.00029 0.00000 -0.00259 -0.00271 2.09027 A25 2.07830 0.00011 0.00000 -0.00008 0.00002 2.07832 A26 2.08649 0.00012 0.00000 0.00135 0.00134 2.08782 A27 2.11377 0.00027 0.00000 -0.00031 -0.00053 2.11325 A28 1.89443 -0.00001 0.00000 -0.00074 -0.00077 1.89366 A29 1.57308 -0.00026 0.00000 -0.00430 -0.00406 1.56901 A30 1.33407 0.00004 0.00000 0.00612 0.00699 1.34106 A31 2.07798 -0.00066 0.00000 -0.03790 -0.03811 2.03987 A32 1.26148 0.00036 0.00000 0.04464 0.04458 1.30605 A33 1.15068 -0.00040 0.00000 -0.03581 -0.03523 1.11545 A34 1.32281 -0.00017 0.00000 -0.00867 -0.00849 1.31432 A35 1.63176 -0.00023 0.00000 0.00072 0.00108 1.63285 A36 0.76863 -0.00011 0.00000 -0.01446 -0.01422 0.75441 A37 2.19023 -0.00003 0.00000 0.01346 0.01330 2.20353 A38 1.50034 -0.00041 0.00000 -0.05942 -0.05927 1.44107 A39 2.00289 0.00016 0.00000 0.01994 0.01937 2.02227 A40 2.24675 0.00008 0.00000 0.03395 0.03317 2.27992 A41 1.08474 -0.00019 0.00000 -0.00137 -0.00125 1.08350 A42 1.49063 -0.00020 0.00000 0.00892 0.00923 1.49986 A43 1.88291 -0.00080 0.00000 -0.00348 -0.00362 1.87929 A44 2.07921 0.00072 0.00000 0.01329 0.01277 2.09198 A45 1.81520 -0.00074 0.00000 0.00600 0.00577 1.82097 A46 1.79224 -0.00052 0.00000 -0.03791 -0.03772 1.75452 A47 1.70184 -0.00026 0.00000 -0.04733 -0.04718 1.65465 A48 2.19930 0.00033 0.00000 0.01631 0.01560 2.21490 A49 2.26137 0.00003 0.00000 -0.00137 -0.00290 2.25847 A50 2.30605 -0.00017 0.00000 -0.03111 -0.03084 2.27521 A51 1.22766 0.00018 0.00000 0.00575 0.00642 1.23408 A52 1.06993 -0.00016 0.00000 -0.00026 0.00001 1.06993 A53 1.48638 -0.00035 0.00000 -0.00289 -0.00263 1.48375 A54 2.06343 -0.00004 0.00000 0.00839 0.00818 2.07161 A55 1.62671 0.00005 0.00000 0.01600 0.01556 1.64227 A56 1.36460 0.00037 0.00000 0.02198 0.02209 1.38669 A57 1.53008 -0.00020 0.00000 -0.00376 -0.00426 1.52583 A58 2.06232 -0.00011 0.00000 -0.00706 -0.00669 2.05563 A59 1.72295 -0.00009 0.00000 -0.00094 -0.00096 1.72198 A60 2.13775 -0.00031 0.00000 0.01623 0.01558 2.15333 A61 1.37752 0.00020 0.00000 0.01442 0.01466 1.39218 A62 2.07793 0.00021 0.00000 0.00044 0.00036 2.07829 A63 0.78853 -0.00040 0.00000 0.01235 0.01257 0.80110 A64 1.56882 -0.00022 0.00000 -0.04195 -0.04205 1.52677 A65 2.16737 -0.00013 0.00000 -0.01049 -0.01070 2.15667 A66 2.11705 -0.00025 0.00000 0.00199 0.00218 2.11923 A67 1.33777 0.00030 0.00000 0.01697 0.01673 1.35450 A68 1.63536 -0.00002 0.00000 -0.00298 -0.00318 1.63219 A69 1.52693 -0.00003 0.00000 -0.01848 -0.01861 1.50832 A70 2.01005 0.00008 0.00000 0.00487 0.00493 2.01498 A71 1.51636 -0.00024 0.00000 -0.02334 -0.02313 1.49323 A72 1.67124 0.00004 0.00000 -0.00208 -0.00222 1.66903 A73 2.10323 -0.00016 0.00000 0.00037 -0.00009 2.10313 A74 2.08590 0.00018 0.00000 -0.00196 -0.00225 2.08365 A75 0.82769 -0.00035 0.00000 -0.00187 -0.00167 0.82601 A76 2.21511 -0.00016 0.00000 -0.00167 -0.00198 2.21313 A77 1.40180 0.00025 0.00000 0.00800 0.00849 1.41029 A78 3.37525 0.00062 0.00000 0.04433 0.04405 3.41930 A79 3.37757 0.00043 0.00000 0.01600 0.01783 3.39540 D1 -3.04176 0.00007 0.00000 0.01111 0.01073 -3.03103 D2 0.10708 0.00031 0.00000 0.02067 0.02044 0.12752 D3 -2.83247 -0.00077 0.00000 -0.04102 -0.04089 -2.87336 D4 -0.09952 -0.00028 0.00000 -0.00945 -0.00927 -0.10879 D5 1.78018 -0.00039 0.00000 0.00770 0.00722 1.78740 D6 2.11217 -0.00019 0.00000 0.02790 0.02745 2.13962 D7 0.77170 -0.00022 0.00000 -0.00101 -0.00139 0.77031 D8 0.31736 -0.00050 0.00000 -0.03019 -0.02993 0.28743 D9 3.05031 -0.00001 0.00000 0.00138 0.00169 3.05200 D10 -1.35318 -0.00012 0.00000 0.01853 0.01818 -1.33500 D11 -1.02119 0.00009 0.00000 0.03873 0.03841 -0.98277 D12 -2.36166 0.00005 0.00000 0.00982 0.00957 -2.35209 D13 3.07968 -0.00018 0.00000 -0.01670 -0.01667 3.06301 D14 -0.07411 -0.00035 0.00000 -0.02369 -0.02361 -0.09772 D15 0.00854 0.00024 0.00000 0.01728 0.01733 0.02587 D16 2.67023 0.00075 0.00000 0.06880 0.06895 2.73918 D17 -0.84666 0.00026 0.00000 0.03530 0.03503 -0.81163 D18 -1.94942 0.00060 0.00000 0.04109 0.04118 -1.90824 D19 -2.36265 0.00078 0.00000 0.04906 0.04885 -2.31380 D20 3.13651 0.00006 0.00000 0.00945 0.00954 -3.13713 D21 -0.48497 0.00056 0.00000 0.06098 0.06117 -0.42381 D22 2.28132 0.00008 0.00000 0.02747 0.02725 2.30856 D23 1.17856 0.00042 0.00000 0.03326 0.03339 1.21195 D24 0.76533 0.00059 0.00000 0.04123 0.04107 0.80639 D25 0.31955 -0.00029 0.00000 -0.03659 -0.03648 0.28307 D26 2.37549 -0.00029 0.00000 -0.03911 -0.03900 2.33649 D27 -1.86355 -0.00017 0.00000 -0.03311 -0.03293 -1.89648 D28 -1.72423 -0.00036 0.00000 -0.03974 -0.03971 -1.76394 D29 0.33172 -0.00036 0.00000 -0.04225 -0.04224 0.28948 D30 2.37586 -0.00024 0.00000 -0.03626 -0.03617 2.33969 D31 2.48066 -0.00040 0.00000 -0.03693 -0.03694 2.44371 D32 -1.74658 -0.00041 0.00000 -0.03944 -0.03947 -1.78605 D33 0.29756 -0.00028 0.00000 -0.03345 -0.03340 0.26416 D34 1.05080 -0.00010 0.00000 -0.01281 -0.01268 1.03813 D35 3.11913 -0.00001 0.00000 -0.01137 -0.01092 3.10822 D36 -1.12833 0.00007 0.00000 -0.01351 -0.01295 -1.14128 D37 0.32929 0.00012 0.00000 0.02506 0.02499 0.35428 D38 -1.03021 0.00013 0.00000 0.04306 0.04291 -0.98730 D39 -1.39907 0.00012 0.00000 0.02906 0.02925 -1.36982 D40 -1.84554 0.00043 0.00000 0.03697 0.03739 -1.80815 D41 3.07498 0.00018 0.00000 0.03781 0.03788 3.11286 D42 2.49719 0.00006 0.00000 0.03089 0.03107 2.52827 D43 1.13770 0.00006 0.00000 0.04889 0.04900 1.18669 D44 0.76884 0.00006 0.00000 0.03490 0.03533 0.80417 D45 0.32236 0.00037 0.00000 0.04280 0.04347 0.36584 D46 -1.04030 0.00011 0.00000 0.04364 0.04396 -0.99634 D47 -1.76183 0.00010 0.00000 0.02898 0.02894 -1.73288 D48 -3.12133 0.00010 0.00000 0.04698 0.04687 -3.07446 D49 2.79300 0.00010 0.00000 0.03299 0.03321 2.82621 D50 2.34653 0.00041 0.00000 0.04089 0.04134 2.38787 D51 0.98386 0.00015 0.00000 0.04173 0.04183 1.02569 D52 -0.77512 0.00022 0.00000 0.02221 0.02228 -0.75285 D53 0.99941 0.00013 0.00000 0.03149 0.03147 1.03088 D54 1.33139 0.00004 0.00000 0.05230 0.05227 1.38366 D55 0.55326 0.00034 0.00000 0.03518 0.03531 0.58857 D56 2.78767 0.00001 0.00000 0.01766 0.01754 2.80521 D57 -2.95260 0.00013 0.00000 0.02150 0.02157 -2.93103 D58 -1.17807 0.00004 0.00000 0.03078 0.03077 -1.14730 D59 -0.84609 -0.00005 0.00000 0.05158 0.05156 -0.79452 D60 -1.62422 0.00026 0.00000 0.03447 0.03460 -1.58962 D61 0.61020 -0.00007 0.00000 0.01694 0.01683 0.62703 D62 1.29586 0.00015 0.00000 0.02509 0.02518 1.32104 D63 3.07039 0.00006 0.00000 0.03437 0.03437 3.10476 D64 -2.88081 -0.00003 0.00000 0.05518 0.05517 -2.82564 D65 2.62424 0.00028 0.00000 0.03807 0.03821 2.66245 D66 -1.42453 -0.00005 0.00000 0.02054 0.02044 -1.40409 D67 -2.17199 0.00027 0.00000 0.06312 0.06222 -2.10978 D68 1.59571 0.00027 0.00000 0.05372 0.05423 1.64995 D69 -0.42837 -0.00001 0.00000 0.00918 0.00911 -0.41927 D70 -0.69488 -0.00006 0.00000 0.00434 0.00419 -0.69069 D71 0.69642 -0.00015 0.00000 0.01299 0.01307 0.70948 D72 0.05002 -0.00014 0.00000 -0.00730 -0.00744 0.04258 D73 -2.85023 0.00011 0.00000 -0.00133 -0.00143 -2.85166 D74 2.97915 -0.00022 0.00000 -0.01517 -0.01542 2.96373 D75 0.07891 0.00002 0.00000 -0.00920 -0.00941 0.06949 D76 -2.74932 -0.00025 0.00000 -0.00872 -0.00889 -2.75821 D77 1.81606 -0.00024 0.00000 -0.02870 -0.02839 1.78767 D78 1.89673 -0.00053 0.00000 -0.05281 -0.05346 1.84327 D79 2.11579 -0.00014 0.00000 -0.01024 -0.01013 2.10566 D80 -0.03277 -0.00012 0.00000 -0.00594 -0.00577 -0.03854 D81 0.60656 -0.00014 0.00000 -0.00049 -0.00053 0.60603 D82 -1.11124 -0.00014 0.00000 -0.02046 -0.02004 -1.13127 D83 -1.03057 -0.00042 0.00000 -0.04458 -0.04510 -1.07567 D84 -0.81151 -0.00004 0.00000 -0.00200 -0.00178 -0.81329 D85 -2.96007 -0.00002 0.00000 0.00229 0.00258 -2.95749 D86 -0.56351 -0.00004 0.00000 -0.00375 -0.00368 -0.56719 D87 0.69863 0.00022 0.00000 0.00077 0.00055 0.69919 D88 1.14488 -0.00008 0.00000 -0.00821 -0.00843 1.13645 D89 1.31055 -0.00042 0.00000 -0.02812 -0.02838 1.28217 D90 2.99077 -0.00007 0.00000 -0.01859 -0.01869 2.97208 D91 2.81852 0.00026 0.00000 0.00275 0.00289 2.82141 D92 -2.20252 0.00052 0.00000 0.00727 0.00712 -2.19540 D93 -1.75627 0.00022 0.00000 -0.00171 -0.00187 -1.75814 D94 -1.59060 -0.00012 0.00000 -0.02162 -0.02181 -1.61241 D95 0.08962 0.00023 0.00000 -0.01209 -0.01212 0.07750 D96 0.05588 -0.00004 0.00000 -0.00497 -0.00510 0.05077 D97 -2.56378 -0.00069 0.00000 -0.05934 -0.05982 -2.62360 D98 2.08753 -0.00127 0.00000 -0.08120 -0.08100 2.00654 D99 -2.76141 0.00066 0.00000 0.03429 0.03534 -2.72607 D100 0.90213 0.00001 0.00000 -0.02008 -0.01938 0.88275 D101 -0.72975 -0.00057 0.00000 -0.04194 -0.04055 -0.77030 D102 2.76640 0.00056 0.00000 0.02406 0.02426 2.79065 D103 0.14675 -0.00008 0.00000 -0.03031 -0.03046 0.11628 D104 -1.48513 -0.00067 0.00000 -0.05217 -0.05164 -1.53677 D105 -1.46683 -0.00011 0.00000 -0.02252 -0.02385 -1.49069 D106 2.19670 -0.00076 0.00000 -0.07690 -0.07857 2.11813 D107 0.56483 -0.00134 0.00000 -0.09876 -0.09975 0.46508 D108 3.01045 0.00073 0.00000 0.04222 0.04253 3.05298 D109 -1.19236 0.00069 0.00000 0.05397 0.05405 -1.13832 D110 -0.33331 0.00010 0.00000 -0.01188 -0.01175 -0.34506 D111 1.74707 0.00005 0.00000 -0.00013 -0.00023 1.74684 D112 -1.12181 0.00018 0.00000 0.00061 0.00055 -1.12126 D113 0.95857 0.00013 0.00000 0.01236 0.01207 0.97063 D114 2.50979 -0.00014 0.00000 0.01167 0.01184 2.52163 D115 0.35945 0.00012 0.00000 0.00587 0.00605 0.36550 D116 -2.04509 -0.00034 0.00000 -0.03013 -0.02978 -2.07487 D117 -1.82534 0.00017 0.00000 0.02982 0.02988 -1.79546 D118 -0.48446 -0.00016 0.00000 -0.00648 -0.00639 -0.49085 D119 -2.63480 0.00010 0.00000 -0.01228 -0.01218 -2.64698 D120 1.24384 -0.00035 0.00000 -0.04829 -0.04801 1.19584 D121 1.46359 0.00015 0.00000 0.01166 0.01165 1.47525 D122 -0.19754 0.00033 0.00000 0.05323 0.05338 -0.14416 D123 -2.34788 0.00059 0.00000 0.04743 0.04759 -2.30029 D124 1.53077 0.00013 0.00000 0.01143 0.01176 1.54253 D125 1.75052 0.00064 0.00000 0.07138 0.07142 1.82194 D126 1.23388 -0.00013 0.00000 -0.00882 -0.00879 1.22508 D127 -0.91646 0.00013 0.00000 -0.01463 -0.01458 -0.93105 D128 2.96218 -0.00033 0.00000 -0.05063 -0.05041 2.91177 D129 -3.10125 0.00018 0.00000 0.00932 0.00925 -3.09201 D130 1.25818 -0.00024 0.00000 -0.01114 -0.01109 1.24710 D131 -0.89215 0.00001 0.00000 -0.01694 -0.01688 -0.90903 D132 2.98649 -0.00044 0.00000 -0.05294 -0.05271 2.93378 D133 -3.07694 0.00007 0.00000 0.00700 0.00695 -3.06999 D134 -2.72841 0.00018 0.00000 0.03342 0.03327 -2.69514 D135 -0.64518 0.00016 0.00000 0.04075 0.04043 -0.60475 D136 2.23501 -0.00046 0.00000 -0.00436 -0.00457 2.23044 D137 1.40959 0.00052 0.00000 0.04943 0.04901 1.45860 D138 -0.03322 -0.00015 0.00000 0.00973 0.00972 -0.02350 D139 2.05001 -0.00017 0.00000 0.01705 0.01687 2.06688 D140 -1.35298 -0.00079 0.00000 -0.02806 -0.02812 -1.38111 D141 -2.17840 0.00019 0.00000 0.02573 0.02545 -2.15295 D142 -1.03577 -0.00006 0.00000 -0.01353 -0.01341 -1.04918 D143 1.04746 -0.00008 0.00000 -0.00621 -0.00626 1.04120 D144 -2.35553 -0.00070 0.00000 -0.05132 -0.05125 -2.40678 D145 3.10223 0.00028 0.00000 0.00247 0.00233 3.10456 D146 -1.04332 -0.00013 0.00000 -0.01646 -0.01650 -1.05981 D147 1.03991 -0.00016 0.00000 -0.00914 -0.00934 1.03057 D148 -2.36308 -0.00077 0.00000 -0.05425 -0.05434 -2.41742 D149 3.09468 0.00021 0.00000 -0.00046 -0.00076 3.09392 D150 2.85818 -0.00049 0.00000 0.03073 0.03080 2.88899 D151 0.72911 -0.00024 0.00000 0.02948 0.02939 0.75850 D152 1.12718 0.00011 0.00000 0.00423 0.00458 1.13176 D153 -1.00189 0.00037 0.00000 0.00297 0.00317 -0.99872 Item Value Threshold Converged? Maximum Force 0.004092 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.206024 0.001800 NO RMS Displacement 0.030391 0.001200 NO Predicted change in Energy=-1.834590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.824797 -0.528966 2.628519 2 6 0 1.871718 1.721422 3.084123 3 8 0 1.332955 0.491438 3.448155 4 8 0 1.535012 2.744040 3.594683 5 8 0 1.415190 -1.647186 2.688522 6 6 0 5.634059 1.188382 2.105102 7 6 0 5.606513 -0.363006 2.238934 8 1 0 5.345971 1.505940 1.107514 9 1 0 6.650294 1.534834 2.259568 10 1 0 5.586246 -0.835624 1.266651 11 1 0 6.516485 -0.687510 2.733332 12 6 0 4.177514 -0.165852 4.264276 13 1 0 3.635261 -0.642769 5.056412 14 6 0 4.372366 1.216358 4.297031 15 1 0 4.013186 1.784857 5.132089 16 6 0 2.877216 0.087960 1.795665 17 1 0 3.245898 -0.401173 0.923292 18 6 0 2.882488 1.443237 2.032065 19 1 0 3.161435 2.211853 1.347038 20 6 0 4.450943 -0.839281 3.104533 21 1 0 4.145482 -1.866475 3.012058 22 6 0 4.751466 1.865895 3.144479 23 1 0 4.750855 2.940828 3.120116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296524 0.000000 3 O 1.398190 1.391275 0.000000 4 O 3.424911 1.191549 2.266388 0.000000 5 O 1.192391 3.422344 2.271017 4.485349 0.000000 6 C 4.211143 3.924007 4.559498 4.630455 5.116608 7 C 3.805351 4.359803 4.522785 5.298010 4.406636 8 H 4.342000 4.002980 4.755219 4.716175 5.281366 9 H 5.261256 4.852782 5.547567 5.423174 6.141300 10 H 4.012134 4.862038 4.960901 5.886104 4.480854 11 H 4.695536 5.244032 5.363755 6.110036 5.190972 12 C 2.888395 3.204881 3.031435 3.987310 3.508245 13 H 3.030741 3.548155 3.028783 4.244782 3.397716 14 C 3.510013 2.824797 3.237919 3.298133 4.419511 15 H 4.051010 2.963794 3.419386 3.070016 4.949699 16 C 1.477101 2.310704 2.297446 3.477462 2.438328 17 H 2.223434 3.326105 3.291054 4.467194 2.831974 18 C 2.316042 1.485217 2.304840 2.439171 3.483477 19 H 3.307701 2.218414 3.273815 2.824958 4.443100 20 C 2.686918 3.634559 3.407453 4.645760 3.168844 21 H 2.705848 4.248318 3.695976 5.330183 2.758126 22 C 3.816669 2.884002 3.696967 3.364431 4.866249 23 H 4.565408 3.126928 4.217720 3.256621 5.688832 6 7 8 9 10 6 C 0.000000 7 C 1.557393 0.000000 8 H 1.085827 2.200216 0.000000 9 H 1.084722 2.166033 1.740495 0.000000 10 H 2.191321 1.081256 2.359232 2.781574 0.000000 11 H 2.166176 1.085256 2.970624 2.276219 1.743111 12 C 2.935559 2.486547 3.758367 3.609131 3.379183 13 H 4.007311 3.449969 4.810122 4.653463 4.266829 14 C 2.529269 2.872851 3.347354 3.072724 3.855819 15 H 3.485063 3.939842 4.248684 3.907458 4.927784 16 C 2.984437 2.801593 2.928988 4.067526 2.910620 17 H 3.102688 2.702754 2.842767 4.138076 2.404968 18 C 2.764313 3.274999 2.632009 3.775779 3.617923 19 H 2.781371 3.661117 2.308220 3.669223 3.895290 20 C 2.551478 1.520343 3.207681 3.344777 2.160264 21 H 3.517183 2.234446 4.054829 4.290597 2.486946 22 C 1.522597 2.553257 2.152262 2.120900 3.394305 23 H 2.209383 3.524762 2.542368 2.515001 4.288916 11 12 13 14 15 11 H 0.000000 12 C 2.843713 0.000000 13 H 3.701372 1.071899 0.000000 14 C 3.266055 1.396261 2.139238 0.000000 15 H 4.258303 2.141348 2.458032 1.072159 0.000000 16 C 3.837298 2.801649 3.426524 3.124994 3.911728 17 H 3.748997 3.476415 4.158444 3.907359 4.804314 18 C 4.270572 3.041221 3.750301 2.720529 3.317428 19 H 4.645910 3.898227 4.704555 3.340632 3.903130 20 C 2.104112 1.368675 2.124567 2.377788 3.344953 21 H 2.662574 2.112154 2.436630 3.347610 4.224247 22 C 3.131168 2.389846 3.345863 1.376223 2.121843 23 H 4.053627 3.359953 4.223264 2.121833 2.434843 16 17 18 19 20 16 C 0.000000 17 H 1.065932 0.000000 18 C 1.375750 2.182497 0.000000 19 H 2.189285 2.648508 1.066698 0.000000 20 C 2.247116 2.530195 2.969870 3.749805 0.000000 21 H 2.628294 2.705422 3.675559 4.513690 1.075633 22 C 2.914304 3.512835 2.215668 2.424599 2.722111 23 H 3.661086 4.273161 2.630100 2.490274 3.792019 21 22 23 21 H 0.000000 22 C 3.783562 0.000000 23 H 4.846474 1.075209 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 -1.434624 -1.176514 -0.238432 2 6 0 -1.477760 1.119454 -0.212053 3 8 0 -2.026030 -0.041348 0.324217 4 8 0 -1.883923 2.205415 0.062734 5 8 0 -1.826153 -2.279001 -0.008164 6 6 0 2.373462 0.557713 -0.712422 7 6 0 2.363106 -0.941904 -0.292285 8 1 0 2.180573 0.673701 -1.774665 9 1 0 3.362114 0.965190 -0.530351 10 1 0 2.449615 -1.586945 -1.155738 11 1 0 3.225170 -1.134312 0.338275 12 6 0 0.734822 -0.427323 1.515149 13 1 0 0.125414 -0.769451 2.327884 14 6 0 0.898243 0.943408 1.305541 15 1 0 0.446132 1.642734 1.980865 16 6 0 -0.316385 -0.685046 -1.068991 17 1 0 0.147358 -1.312992 -1.794826 18 6 0 -0.361424 0.689768 -1.092413 19 1 0 -0.030402 1.328162 -1.880272 20 6 0 1.136213 -1.293117 0.534049 21 1 0 0.861774 -2.330518 0.607997 22 6 0 1.378064 1.382041 0.092544 23 1 0 1.358797 2.433023 -0.133596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366659 0.8958770 0.6732132 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7063361789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.608243653 A.U. after 14 cycles Convg = 0.5795D-08 -V/T = 2.0020 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 -0.000493504 0.000820043 0.000804287 2 6 0.000881083 0.000440956 0.001016401 3 8 0.000959247 -0.000107647 -0.000083339 4 8 -0.000909283 -0.000138926 -0.000986808 5 8 -0.000151064 0.000646408 -0.000455118 6 6 -0.001383826 -0.000133633 -0.000718950 7 6 -0.001223668 0.001036023 0.000173503 8 1 0.001268324 -0.001088047 0.002006138 9 1 -0.000088528 -0.000009746 0.000618385 10 1 -0.000534510 0.000277630 -0.000152026 11 1 0.000017560 -0.000077951 -0.000237488 12 6 0.001379498 0.001504794 0.001942360 13 1 -0.000365445 0.000185448 -0.000198564 14 6 0.002279725 0.000052713 -0.000927045 15 1 -0.000558009 0.000012135 -0.000374886 16 6 -0.001473421 0.003544997 0.000502782 17 1 -0.000853111 -0.000717255 0.000984546 18 6 0.000604183 -0.003615153 -0.003167193 19 1 0.001402793 -0.000602412 0.000817194 20 6 0.001161349 -0.001654508 -0.001864779 21 1 0.001366750 0.001446546 -0.000870930 22 6 -0.001920735 -0.001063894 0.000156770 23 1 -0.001365409 -0.000758520 0.001014758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003615153 RMS 0.001195418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002140967 RMS 0.000395877 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02859 0.00008 0.00196 0.00339 0.00481 Eigenvalues --- 0.00565 0.00722 0.00911 0.00996 0.01192 Eigenvalues --- 0.01208 0.01274 0.01450 0.01573 0.01707 Eigenvalues --- 0.01840 0.02195 0.02453 0.02745 0.02940 Eigenvalues --- 0.03076 0.03179 0.03425 0.03506 0.03667 Eigenvalues --- 0.03958 0.04385 0.04585 0.05164 0.05845 Eigenvalues --- 0.07114 0.07442 0.08589 0.09537 0.11620 Eigenvalues --- 0.12212 0.12607 0.13100 0.13462 0.16408 Eigenvalues --- 0.19232 0.19720 0.21089 0.24023 0.25279 Eigenvalues --- 0.26210 0.26470 0.27223 0.28006 0.28758 Eigenvalues --- 0.29031 0.31193 0.33624 0.35575 0.38270 Eigenvalues --- 0.39633 0.40396 0.40479 0.40586 0.40776 Eigenvalues --- 0.53297 0.63562 0.66318 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R27 R24 1 -0.37432 -0.31693 -0.26721 -0.22843 -0.21822 R23 R30 R25 D76 D138 1 -0.21393 -0.21176 -0.19220 0.12790 0.12537 RFO step: Lambda0=1.540454334D-06 Lambda=-2.34273201D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.04269508 RMS(Int)= 0.00129931 Iteration 2 RMS(Cart)= 0.00106743 RMS(Int)= 0.00069962 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00069962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64220 -0.00083 0.00000 0.00266 0.00290 2.64510 R2 2.25329 -0.00058 0.00000 0.00090 0.00090 2.25419 R3 2.79132 -0.00007 0.00000 0.00661 0.00677 2.79809 R4 2.62913 -0.00076 0.00000 0.00139 0.00134 2.63047 R5 2.25170 -0.00029 0.00000 0.00173 0.00173 2.25343 R6 2.80665 -0.00004 0.00000 -0.00511 -0.00535 2.80130 R7 2.94305 -0.00112 0.00000 0.00865 0.00924 2.95229 R8 2.05192 -0.00169 0.00000 -0.00589 -0.00624 2.04568 R9 2.04983 0.00000 0.00000 -0.00005 -0.00005 2.04977 R10 2.87729 -0.00082 0.00000 -0.00067 -0.00075 2.87654 R11 2.04328 0.00003 0.00000 0.00038 0.00038 2.04366 R12 2.05084 -0.00007 0.00000 -0.00005 -0.00005 2.05079 R13 2.87303 -0.00121 0.00000 0.00254 0.00327 2.87630 R14 5.53498 -0.00080 0.00000 0.17022 0.16882 5.70381 R15 2.02560 -0.00004 0.00000 -0.00006 -0.00006 2.02553 R16 2.63855 -0.00069 0.00000 0.00767 0.00891 2.64746 R17 2.58642 0.00141 0.00000 0.01019 0.01069 2.59711 R18 2.02609 -0.00010 0.00000 0.00002 0.00002 2.02610 R19 2.60068 -0.00155 0.00000 -0.00073 -0.00005 2.60063 R20 2.01432 -0.00048 0.00000 0.00290 0.00332 2.01764 R21 2.59979 -0.00214 0.00000 0.00348 0.00593 2.60572 R22 4.24643 0.00070 0.00000 0.03945 0.03918 4.28562 R23 4.96675 0.00005 0.00000 0.02269 0.02295 4.98971 R24 5.50724 -0.00082 0.00000 0.02766 0.02591 5.53315 R25 4.78138 -0.00010 0.00000 -0.00562 -0.00490 4.77648 R26 2.01577 -0.00052 0.00000 0.00449 0.00577 2.02154 R27 5.61224 -0.00089 0.00000 0.02135 0.01943 5.63167 R28 4.18700 0.00006 0.00000 -0.02492 -0.02545 4.16155 R29 4.97017 -0.00029 0.00000 -0.04783 -0.04778 4.92239 R30 4.58183 -0.00035 0.00000 -0.03714 -0.03639 4.54544 R31 2.03265 -0.00123 0.00000 0.00302 0.00390 2.03655 R32 2.03185 -0.00050 0.00000 0.00588 0.00693 2.03878 A1 2.13420 -0.00002 0.00000 -0.00001 -0.00017 2.13404 A2 1.85080 0.00015 0.00000 0.00426 0.00454 1.85534 A3 2.29803 -0.00013 0.00000 -0.00414 -0.00429 2.29374 A4 2.13790 -0.00008 0.00000 0.00509 0.00521 2.14310 A5 1.85802 -0.00007 0.00000 -0.00793 -0.00825 1.84978 A6 2.28707 0.00015 0.00000 0.00310 0.00322 2.29029 A7 1.93434 -0.00028 0.00000 0.00186 0.00230 1.93664 A8 1.94506 -0.00014 0.00000 0.00032 0.00031 1.94537 A9 1.89916 0.00011 0.00000 -0.00135 -0.00073 1.89843 A10 1.95448 0.00010 0.00000 0.00261 0.00210 1.95659 A11 1.86083 -0.00011 0.00000 -0.00100 -0.00141 1.85942 A12 1.92115 0.00021 0.00000 0.00171 0.00178 1.92293 A13 1.87941 -0.00017 0.00000 -0.00264 -0.00239 1.87702 A14 1.93743 -0.00011 0.00000 -0.00500 -0.00534 1.93209 A15 1.89882 -0.00010 0.00000 0.00422 0.00475 1.90358 A16 1.95458 0.00024 0.00000 0.00509 0.00483 1.95941 A17 1.86990 0.00012 0.00000 -0.00159 -0.00164 1.86826 A18 1.93991 0.00003 0.00000 0.00042 0.00065 1.94056 A19 1.85904 -0.00019 0.00000 -0.00323 -0.00331 1.85573 A20 1.43659 0.00022 0.00000 -0.03189 -0.03192 1.40466 A21 2.08715 0.00018 0.00000 -0.00017 -0.00013 2.08702 A22 2.10405 0.00024 0.00000 -0.00384 -0.00380 2.10025 A23 2.07040 -0.00048 0.00000 0.00033 0.00001 2.07041 A24 2.09027 -0.00012 0.00000 -0.00025 -0.00029 2.08998 A25 2.07832 0.00034 0.00000 -0.00064 -0.00085 2.07747 A26 2.08782 -0.00026 0.00000 0.00041 0.00058 2.08840 A27 2.11325 -0.00010 0.00000 -0.00180 -0.00148 2.11176 A28 1.89366 -0.00007 0.00000 -0.01342 -0.01440 1.87927 A29 1.56901 0.00040 0.00000 0.04115 0.04240 1.61141 A30 1.34106 0.00062 0.00000 0.06368 0.06509 1.40615 A31 2.03987 -0.00013 0.00000 -0.04083 -0.04065 1.99921 A32 1.30605 0.00038 0.00000 0.07182 0.07126 1.37731 A33 1.11545 -0.00005 0.00000 -0.05878 -0.05789 1.05756 A34 1.31432 -0.00059 0.00000 -0.02271 -0.02223 1.29208 A35 1.63285 -0.00078 0.00000 -0.02064 -0.02016 1.61269 A36 0.75441 -0.00021 0.00000 -0.01488 -0.01484 0.73956 A37 2.20353 0.00014 0.00000 0.01378 0.01452 2.21805 A38 1.44107 -0.00030 0.00000 -0.04841 -0.04763 1.39345 A39 2.02227 0.00018 0.00000 0.04935 0.04852 2.07079 A40 2.27992 -0.00023 0.00000 -0.00052 -0.00341 2.27651 A41 1.08350 -0.00019 0.00000 -0.00533 -0.00479 1.07870 A42 1.49986 -0.00047 0.00000 -0.00614 -0.00544 1.49443 A43 1.87929 0.00024 0.00000 0.01490 0.01516 1.89445 A44 2.09198 -0.00018 0.00000 -0.00213 -0.00232 2.08966 A45 1.82097 0.00047 0.00000 0.05203 0.05259 1.87356 A46 1.75452 -0.00020 0.00000 -0.03301 -0.03200 1.72253 A47 1.65465 -0.00039 0.00000 -0.06408 -0.06337 1.59128 A48 2.21490 -0.00007 0.00000 -0.00638 -0.00654 2.20837 A49 2.25847 0.00026 0.00000 0.03766 0.03546 2.29393 A50 2.27521 -0.00044 0.00000 -0.05862 -0.05931 2.21590 A51 1.23408 0.00006 0.00000 0.00837 0.01002 1.24411 A52 1.06993 -0.00013 0.00000 0.00064 0.00117 1.07111 A53 1.48375 -0.00020 0.00000 0.00743 0.00819 1.49194 A54 2.07161 -0.00034 0.00000 0.00258 0.00234 2.07395 A55 1.64227 -0.00009 0.00000 0.00137 0.00105 1.64332 A56 1.38669 0.00015 0.00000 0.02503 0.02551 1.41220 A57 1.52583 -0.00021 0.00000 -0.02878 -0.02874 1.49709 A58 2.05563 0.00014 0.00000 0.00116 0.00122 2.05684 A59 1.72198 -0.00003 0.00000 -0.00609 -0.00619 1.71579 A60 2.15333 -0.00012 0.00000 -0.00033 -0.00189 2.15144 A61 1.39218 0.00024 0.00000 0.01639 0.01614 1.40832 A62 2.07829 0.00024 0.00000 0.00190 0.00212 2.08041 A63 0.80110 -0.00037 0.00000 0.00196 0.00285 0.80395 A64 1.52677 -0.00007 0.00000 -0.03591 -0.03555 1.49122 A65 2.15667 -0.00022 0.00000 0.00074 0.00030 2.15697 A66 2.11923 0.00007 0.00000 -0.00178 -0.00184 2.11739 A67 1.35450 0.00010 0.00000 0.02550 0.02568 1.38018 A68 1.63219 -0.00024 0.00000 -0.00487 -0.00464 1.62754 A69 1.50832 -0.00032 0.00000 -0.03850 -0.03853 1.46980 A70 2.01498 0.00012 0.00000 0.00264 0.00257 2.01755 A71 1.49323 0.00049 0.00000 -0.00460 -0.00456 1.48867 A72 1.66903 0.00046 0.00000 0.02577 0.02517 1.69420 A73 2.10313 0.00040 0.00000 0.04118 0.03972 2.14285 A74 2.08365 -0.00026 0.00000 -0.00289 -0.00264 2.08101 A75 0.82601 -0.00043 0.00000 -0.00174 -0.00094 0.82508 A76 2.21313 -0.00039 0.00000 -0.01539 -0.01613 2.19699 A77 1.41029 0.00013 0.00000 0.00277 0.00407 1.41436 A78 3.41930 0.00029 0.00000 0.07002 0.06977 3.48908 A79 3.39540 0.00020 0.00000 -0.02586 -0.02565 3.36975 D1 -3.03103 0.00028 0.00000 0.01202 0.01121 -3.01982 D2 0.12752 0.00020 0.00000 0.00612 0.00559 0.13311 D3 -2.87336 -0.00004 0.00000 0.01303 0.01287 -2.86049 D4 -0.10879 -0.00006 0.00000 0.01248 0.01272 -0.09607 D5 1.78740 0.00005 0.00000 0.01618 0.01459 1.80199 D6 2.13962 -0.00015 0.00000 0.02771 0.02583 2.16546 D7 0.77031 0.00000 0.00000 -0.01505 -0.01404 0.75627 D8 0.28743 -0.00014 0.00000 0.00628 0.00646 0.29389 D9 3.05200 -0.00016 0.00000 0.00574 0.00631 3.05831 D10 -1.33500 -0.00004 0.00000 0.00944 0.00818 -1.32682 D11 -0.98277 -0.00025 0.00000 0.02097 0.01942 -0.96335 D12 -2.35209 -0.00010 0.00000 -0.02180 -0.02045 -2.37254 D13 3.06301 -0.00055 0.00000 -0.03264 -0.03192 3.03108 D14 -0.09772 -0.00026 0.00000 -0.01953 -0.01885 -0.11657 D15 0.02587 0.00023 0.00000 0.02682 0.02652 0.05239 D16 2.73918 0.00019 0.00000 0.03864 0.03842 2.77760 D17 -0.81163 -0.00023 0.00000 0.00657 0.00538 -0.80625 D18 -1.90824 -0.00010 0.00000 0.00819 0.00926 -1.89899 D19 -2.31380 0.00005 0.00000 0.01146 0.01297 -2.30083 D20 -3.13713 0.00055 0.00000 0.04149 0.04114 -3.09598 D21 -0.42381 0.00051 0.00000 0.05331 0.05304 -0.37077 D22 2.30856 0.00009 0.00000 0.02124 0.02000 2.32857 D23 1.21195 0.00022 0.00000 0.02286 0.02388 1.23583 D24 0.80639 0.00037 0.00000 0.02613 0.02760 0.83399 D25 0.28307 -0.00035 0.00000 -0.05704 -0.05716 0.22591 D26 2.33649 -0.00032 0.00000 -0.05932 -0.05939 2.27709 D27 -1.89648 -0.00048 0.00000 -0.05761 -0.05756 -1.95405 D28 -1.76394 -0.00019 0.00000 -0.05517 -0.05517 -1.81910 D29 0.28948 -0.00016 0.00000 -0.05745 -0.05740 0.23208 D30 2.33969 -0.00032 0.00000 -0.05573 -0.05557 2.28412 D31 2.44371 -0.00010 0.00000 -0.05262 -0.05302 2.39070 D32 -1.78605 -0.00008 0.00000 -0.05491 -0.05525 -1.84131 D33 0.26416 -0.00023 0.00000 -0.05319 -0.05342 0.21074 D34 1.03813 0.00027 0.00000 0.00643 0.00627 1.04440 D35 3.10822 0.00025 0.00000 0.00437 0.00471 3.11292 D36 -1.14128 0.00009 0.00000 0.00157 0.00201 -1.13927 D37 0.35428 0.00053 0.00000 0.04611 0.04644 0.40071 D38 -0.98730 -0.00011 0.00000 0.03380 0.03411 -0.95319 D39 -1.36982 0.00013 0.00000 0.01898 0.01988 -1.34993 D40 -1.80815 0.00025 0.00000 0.02324 0.02513 -1.78302 D41 3.11286 0.00028 0.00000 0.03981 0.04057 -3.12976 D42 2.52827 0.00057 0.00000 0.04967 0.04970 2.57796 D43 1.18669 -0.00007 0.00000 0.03736 0.03737 1.22406 D44 0.80417 0.00017 0.00000 0.02254 0.02315 0.82732 D45 0.36584 0.00029 0.00000 0.02680 0.02839 0.39423 D46 -0.99634 0.00032 0.00000 0.04337 0.04383 -0.95251 D47 -1.73288 0.00045 0.00000 0.04791 0.04762 -1.68526 D48 -3.07446 -0.00019 0.00000 0.03560 0.03529 -3.03917 D49 2.82621 0.00005 0.00000 0.02078 0.02107 2.84728 D50 2.38787 0.00017 0.00000 0.02504 0.02632 2.41419 D51 1.02569 0.00020 0.00000 0.04161 0.04176 1.06745 D52 -0.75285 0.00019 0.00000 0.03561 0.03551 -0.71733 D53 1.03088 0.00004 0.00000 0.02986 0.02940 1.06028 D54 1.38366 0.00009 0.00000 0.04883 0.04749 1.43115 D55 0.58857 0.00041 0.00000 0.03759 0.03714 0.62571 D56 2.80521 0.00006 0.00000 0.02085 0.02028 2.82549 D57 -2.93103 0.00014 0.00000 0.03804 0.03841 -2.89262 D58 -1.14730 -0.00002 0.00000 0.03228 0.03230 -1.11501 D59 -0.79452 0.00004 0.00000 0.05125 0.05039 -0.74413 D60 -1.58962 0.00035 0.00000 0.04001 0.04004 -1.54958 D61 0.62703 0.00000 0.00000 0.02327 0.02318 0.65021 D62 1.32104 0.00009 0.00000 0.04159 0.04193 1.36297 D63 3.10476 -0.00007 0.00000 0.03583 0.03582 3.14058 D64 -2.82564 -0.00001 0.00000 0.05480 0.05392 -2.77173 D65 2.66245 0.00030 0.00000 0.04356 0.04356 2.70601 D66 -1.40409 -0.00005 0.00000 0.02682 0.02670 -1.37739 D67 -2.10978 -0.00008 0.00000 0.03524 0.03510 -2.07468 D68 1.64995 0.00011 0.00000 0.03321 0.03370 1.68365 D69 -0.41927 -0.00032 0.00000 -0.00494 -0.00533 -0.42460 D70 -0.69069 -0.00013 0.00000 -0.00183 -0.00246 -0.69316 D71 0.70948 -0.00002 0.00000 0.00793 0.00823 0.71771 D72 0.04258 -0.00007 0.00000 -0.00036 -0.00051 0.04206 D73 -2.85166 0.00015 0.00000 0.00176 0.00192 -2.84973 D74 2.96373 -0.00039 0.00000 -0.01932 -0.01989 2.94383 D75 0.06949 -0.00017 0.00000 -0.01720 -0.01746 0.05204 D76 -2.75821 -0.00024 0.00000 -0.01549 -0.01575 -2.77396 D77 1.78767 -0.00003 0.00000 -0.01419 -0.01394 1.77374 D78 1.84327 -0.00012 0.00000 -0.05095 -0.05086 1.79241 D79 2.10566 -0.00022 0.00000 0.00936 0.00909 2.11475 D80 -0.03854 -0.00013 0.00000 -0.00071 -0.00053 -0.03907 D81 0.60603 0.00010 0.00000 0.00317 0.00330 0.60933 D82 -1.13127 0.00031 0.00000 0.00447 0.00511 -1.12616 D83 -1.07567 0.00022 0.00000 -0.03229 -0.03181 -1.10748 D84 -0.81329 0.00012 0.00000 0.02802 0.02813 -0.78515 D85 -2.95749 0.00021 0.00000 0.01796 0.01852 -2.93897 D86 -0.56719 -0.00018 0.00000 -0.00872 -0.00879 -0.57598 D87 0.69919 0.00025 0.00000 0.01939 0.01953 0.71872 D88 1.13645 -0.00016 0.00000 0.00140 0.00122 1.13767 D89 1.28217 -0.00026 0.00000 -0.03138 -0.03325 1.24892 D90 2.97208 0.00000 0.00000 -0.00337 -0.00383 2.96825 D91 2.82141 0.00003 0.00000 -0.00651 -0.00623 2.81518 D92 -2.19540 0.00045 0.00000 0.02160 0.02209 -2.17331 D93 -1.75814 0.00004 0.00000 0.00361 0.00378 -1.75436 D94 -1.61241 -0.00005 0.00000 -0.02917 -0.03069 -1.64311 D95 0.07750 0.00021 0.00000 -0.00116 -0.00127 0.07622 D96 0.05077 -0.00012 0.00000 -0.02395 -0.02396 0.02681 D97 -2.62360 -0.00004 0.00000 -0.03881 -0.03883 -2.66242 D98 2.00654 -0.00028 0.00000 -0.07692 -0.07802 1.92851 D99 -2.72607 0.00024 0.00000 -0.00355 -0.00398 -2.73005 D100 0.88275 0.00032 0.00000 -0.01842 -0.01885 0.86390 D101 -0.77030 0.00008 0.00000 -0.05653 -0.05805 -0.82835 D102 2.79065 -0.00021 0.00000 -0.02929 -0.02912 2.76153 D103 0.11628 -0.00013 0.00000 -0.04415 -0.04399 0.07229 D104 -1.53677 -0.00037 0.00000 -0.08226 -0.08319 -1.61995 D105 -1.49069 -0.00084 0.00000 -0.09859 -0.09882 -1.58951 D106 2.11813 -0.00076 0.00000 -0.11345 -0.11369 2.00444 D107 0.46508 -0.00099 0.00000 -0.15156 -0.15289 0.31219 D108 3.05298 0.00044 0.00000 0.07147 0.07160 3.12458 D109 -1.13832 0.00006 0.00000 0.07338 0.07318 -1.06514 D110 -0.34506 0.00012 0.00000 -0.00707 -0.00682 -0.35187 D111 1.74684 -0.00026 0.00000 -0.00516 -0.00524 1.74160 D112 -1.12126 0.00011 0.00000 -0.00028 0.00017 -1.12108 D113 0.97063 -0.00027 0.00000 0.00163 0.00175 0.97238 D114 2.52163 0.00020 0.00000 0.06045 0.06028 2.58191 D115 0.36550 0.00030 0.00000 0.06697 0.06680 0.43230 D116 -2.07487 -0.00020 0.00000 -0.01716 -0.01716 -2.09203 D117 -1.79546 0.00038 0.00000 0.08095 0.08030 -1.71516 D118 -0.49085 0.00030 0.00000 0.00177 0.00182 -0.48903 D119 -2.64698 0.00040 0.00000 0.00829 0.00833 -2.63865 D120 1.19584 -0.00010 0.00000 -0.07584 -0.07562 1.12021 D121 1.47525 0.00049 0.00000 0.02227 0.02183 1.49708 D122 -0.14416 0.00031 0.00000 0.04699 0.04774 -0.09642 D123 -2.30029 0.00041 0.00000 0.05351 0.05425 -2.24603 D124 1.54253 -0.00009 0.00000 -0.03062 -0.02970 1.51283 D125 1.82194 0.00050 0.00000 0.06749 0.06775 1.88969 D126 1.22508 -0.00029 0.00000 -0.01848 -0.01854 1.20654 D127 -0.93105 -0.00018 0.00000 -0.01196 -0.01203 -0.94308 D128 2.91177 -0.00069 0.00000 -0.09609 -0.09598 2.81579 D129 -3.09201 -0.00010 0.00000 0.00202 0.00147 -3.09053 D130 1.24710 -0.00029 0.00000 -0.01838 -0.01861 1.22849 D131 -0.90903 -0.00019 0.00000 -0.01186 -0.01210 -0.92113 D132 2.93378 -0.00069 0.00000 -0.09599 -0.09605 2.83773 D133 -3.06999 -0.00010 0.00000 0.00212 0.00140 -3.06859 D134 -2.69514 0.00035 0.00000 0.03690 0.03707 -2.65807 D135 -0.60475 0.00001 0.00000 0.04374 0.04346 -0.56129 D136 2.23044 -0.00001 0.00000 -0.02677 -0.02680 2.20365 D137 1.45860 0.00042 0.00000 0.05690 0.05677 1.51536 D138 -0.02350 0.00000 0.00000 0.02403 0.02324 -0.00026 D139 2.06688 -0.00034 0.00000 0.03087 0.02964 2.09652 D140 -1.38111 -0.00036 0.00000 -0.03964 -0.04062 -1.42173 D141 -2.15295 0.00007 0.00000 0.04403 0.04294 -2.11001 D142 -1.04918 -0.00016 0.00000 -0.02881 -0.02821 -1.07738 D143 1.04120 -0.00050 0.00000 -0.02198 -0.02181 1.01939 D144 -2.40678 -0.00052 0.00000 -0.09248 -0.09207 -2.49885 D145 3.10456 -0.00009 0.00000 -0.00882 -0.00851 3.09605 D146 -1.05981 -0.00014 0.00000 -0.03122 -0.03062 -1.09043 D147 1.03057 -0.00048 0.00000 -0.02439 -0.02422 1.00635 D148 -2.41742 -0.00050 0.00000 -0.09490 -0.09448 -2.51190 D149 3.09392 -0.00007 0.00000 -0.01123 -0.01092 3.08301 D150 2.88899 0.00053 0.00000 0.08347 0.08322 2.97220 D151 0.75850 0.00044 0.00000 0.08257 0.08236 0.84086 D152 1.13176 -0.00010 0.00000 0.00670 0.00644 1.13821 D153 -0.99872 -0.00020 0.00000 0.00580 0.00558 -0.99314 Item Value Threshold Converged? Maximum Force 0.002141 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.222956 0.001800 NO RMS Displacement 0.042760 0.001200 NO Predicted change in Energy=-1.480982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787912 -0.500582 2.680041 2 6 0 1.887501 1.769934 3.034617 3 8 0 1.326422 0.568178 3.457222 4 8 0 1.557994 2.827270 3.476700 5 8 0 1.346016 -1.603391 2.787116 6 6 0 5.634334 1.218734 2.130374 7 6 0 5.620069 -0.341340 2.212194 8 1 0 5.374783 1.565713 1.138356 9 1 0 6.641926 1.569351 2.326292 10 1 0 5.577761 -0.775666 1.222687 11 1 0 6.543913 -0.680828 2.669344 12 6 0 4.210925 -0.208877 4.266360 13 1 0 3.682036 -0.710921 5.051934 14 6 0 4.358410 1.183566 4.312002 15 1 0 3.975776 1.731858 5.150161 16 6 0 2.854507 0.047303 1.811346 17 1 0 3.194516 -0.489305 0.953203 18 6 0 2.896560 1.411209 2.009638 19 1 0 3.221743 2.147399 1.304903 20 6 0 4.491410 -0.862496 3.090391 21 1 0 4.205455 -1.895911 2.982148 22 6 0 4.717622 1.855018 3.165688 23 1 0 4.675759 2.932987 3.151442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300192 0.000000 3 O 1.399725 1.391985 0.000000 4 O 3.429595 1.192464 2.271013 0.000000 5 O 1.192865 3.425461 2.272694 4.489011 0.000000 6 C 4.248898 3.893615 4.554323 4.584379 5.175459 7 C 3.863892 4.366455 4.562097 5.304670 4.493422 8 H 4.417240 3.974752 4.770896 4.650511 5.384477 9 H 5.288781 4.811083 5.525933 5.362104 6.190745 10 H 4.069705 4.835410 4.987279 5.849807 4.586963 11 H 4.759427 5.274641 5.422452 6.149631 5.280448 12 C 2.910754 3.291077 3.094976 4.108502 3.512911 13 H 3.042667 3.666683 3.118993 4.417206 3.373855 14 C 3.479526 2.842698 3.209720 3.352882 4.378004 15 H 3.983971 2.972855 3.352502 3.137844 4.860402 16 C 1.480686 2.323564 2.305485 3.490353 2.439767 17 H 2.227247 3.338373 3.298205 4.477266 2.832204 18 C 2.309433 1.482385 2.295982 2.439110 3.477999 19 H 3.310389 2.216888 3.273937 2.819040 4.447891 20 C 2.758309 3.703126 3.492642 4.729539 3.245675 21 H 2.807619 4.337521 3.819196 5.437101 2.880972 22 C 3.790501 2.834432 3.638844 3.320429 4.844753 23 H 4.511238 3.023363 4.111433 3.136467 5.639029 6 7 8 9 10 6 C 0.000000 7 C 1.562283 0.000000 8 H 1.082525 2.202304 0.000000 9 H 1.084693 2.169781 1.736910 0.000000 10 H 2.191969 1.081459 2.351673 2.801696 0.000000 11 H 2.173973 1.085230 2.959347 2.278288 1.742200 12 C 2.937107 2.494560 3.779965 3.582697 3.384292 13 H 4.008808 3.457844 4.833688 4.624901 4.273300 14 C 2.527591 2.885535 3.354262 3.050626 3.856069 15 H 3.483277 3.953922 4.251988 3.887029 4.927381 16 C 3.033392 2.821358 3.018324 4.114164 2.905153 17 H 3.202474 2.736834 3.001824 4.243592 2.415467 18 C 2.747186 3.244990 2.631462 3.762053 3.548317 19 H 2.713746 3.573370 2.236444 3.615941 3.755249 20 C 2.561137 1.522072 3.238362 3.335033 2.162410 21 H 3.531037 2.238449 4.092644 4.286558 2.496773 22 C 1.522200 2.558818 2.150729 2.118759 3.381655 23 H 2.213619 3.534845 2.531914 2.531045 4.276425 11 12 13 14 15 11 H 0.000000 12 C 2.866362 0.000000 13 H 3.723974 1.071867 0.000000 14 C 3.309186 1.400975 2.143375 0.000000 15 H 4.309389 2.145425 2.462336 1.072168 0.000000 16 C 3.857209 2.816486 3.429449 3.131469 3.904184 17 H 3.768326 3.476886 4.133568 3.928699 4.812316 18 C 4.256174 3.073276 3.791565 2.736732 3.336226 19 H 4.571366 3.911617 4.735199 3.356133 3.940463 20 C 2.103106 1.374334 2.127372 2.386711 3.352492 21 H 2.653801 2.120215 2.441758 3.357839 4.232462 22 C 3.164208 2.393299 3.348790 1.376196 2.122177 23 H 4.096594 3.366069 4.228170 2.123225 2.434659 16 17 18 19 20 16 C 0.000000 17 H 1.067691 0.000000 18 C 1.378887 2.194718 0.000000 19 H 2.191290 2.660196 1.069753 0.000000 20 C 2.267850 2.527604 2.980152 3.722834 0.000000 21 H 2.640440 2.667800 3.687279 4.486558 1.077698 22 C 2.928015 3.565220 2.202200 2.405341 2.727952 23 H 3.666059 4.328789 2.604817 2.478107 3.800448 21 22 23 21 H 0.000000 22 C 3.790180 0.000000 23 H 4.854699 1.078876 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 -1.452381 -1.171283 -0.235951 2 6 0 -1.478362 1.128528 -0.203149 3 8 0 -2.028771 -0.030963 0.335603 4 8 0 -1.890877 2.217993 0.051546 5 8 0 -1.857950 -2.270451 -0.011741 6 6 0 2.357008 0.657326 -0.680790 7 6 0 2.397506 -0.874744 -0.377720 8 1 0 2.180126 0.848688 -1.731482 9 1 0 3.326289 1.084944 -0.447991 10 1 0 2.467767 -1.444058 -1.294507 11 1 0 3.286094 -1.097680 0.204033 12 6 0 0.793620 -0.533215 1.502104 13 1 0 0.212357 -0.948613 2.301151 14 6 0 0.880111 0.857908 1.360596 15 1 0 0.397163 1.496241 2.073924 16 6 0 -0.330190 -0.693471 -1.075484 17 1 0 0.111813 -1.325299 -1.813990 18 6 0 -0.362059 0.685042 -1.071857 19 1 0 -0.000539 1.332365 -1.842992 20 6 0 1.211603 -1.328109 0.461803 21 1 0 0.979007 -2.380286 0.477764 22 6 0 1.320435 1.381633 0.166552 23 1 0 1.236955 2.443377 -0.005799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318820 0.8866705 0.6675634 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.3580532565 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609051522 A.U. after 13 cycles Convg = 0.6301D-08 -V/T = 2.0022 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 0.000749951 -0.000949545 0.000855419 2 6 -0.000901352 -0.002013621 -0.000584364 3 8 0.000847040 -0.000902052 0.000378266 4 8 0.000454853 -0.002141787 -0.000722396 5 8 0.000464787 0.002115679 -0.000094997 6 6 0.000084963 -0.001876022 0.002334017 7 6 -0.002527830 0.001166117 -0.000023191 8 1 0.000600312 -0.000893200 0.000139691 9 1 0.000076292 -0.000322871 0.000737361 10 1 -0.000704547 -0.000203404 0.000152322 11 1 0.000192297 0.000660636 -0.000350017 12 6 0.000458707 0.002484382 -0.004451168 13 1 -0.000050438 0.000148610 0.000176216 14 6 0.002067641 -0.003475439 -0.002344017 15 1 -0.000363503 -0.000207039 -0.000100260 16 6 -0.002183312 0.007684421 0.004667844 17 1 -0.000665308 0.001055522 0.001975649 18 6 0.003840454 -0.002222272 -0.007738380 19 1 -0.000800725 -0.002292155 0.002028140 20 6 -0.001782129 0.001685755 0.001800878 21 1 0.002089430 0.002755635 -0.000191715 22 6 -0.001098141 0.001159038 0.000405998 23 1 -0.000849442 -0.003416388 0.000948702 ------------------------------------------------------------------- Cartesian Forces: Max 0.007738380 RMS 0.002102455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004406428 RMS 0.000791154 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02843 -0.00058 0.00237 0.00408 0.00483 Eigenvalues --- 0.00621 0.00743 0.00907 0.00991 0.01187 Eigenvalues --- 0.01203 0.01273 0.01456 0.01571 0.01701 Eigenvalues --- 0.01878 0.02191 0.02453 0.02733 0.02931 Eigenvalues --- 0.03074 0.03203 0.03419 0.03496 0.03653 Eigenvalues --- 0.03948 0.04349 0.04583 0.05136 0.05833 Eigenvalues --- 0.07111 0.07383 0.08573 0.09515 0.11570 Eigenvalues --- 0.12192 0.12590 0.13005 0.13385 0.16355 Eigenvalues --- 0.19128 0.19661 0.21062 0.23975 0.24986 Eigenvalues --- 0.26131 0.26458 0.27088 0.27890 0.28635 Eigenvalues --- 0.28909 0.30993 0.33501 0.35550 0.38103 Eigenvalues --- 0.39632 0.40394 0.40473 0.40586 0.40775 Eigenvalues --- 0.53224 0.63558 0.66349 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R27 R24 1 0.37534 0.31858 0.26569 0.22861 0.22103 R23 R30 R25 D76 D91 1 0.21452 0.20652 0.19368 -0.12858 0.11981 RFO step: Lambda0=9.003288501D-06 Lambda=-2.80789277D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.03294338 RMS(Int)= 0.00085192 Iteration 2 RMS(Cart)= 0.00083237 RMS(Int)= 0.00040579 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00040579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64510 -0.00275 0.00000 -0.01131 -0.01104 2.63406 R2 2.25419 -0.00214 0.00000 -0.00637 -0.00637 2.24782 R3 2.79809 -0.00066 0.00000 -0.00785 -0.00798 2.79011 R4 2.63047 -0.00141 0.00000 0.00137 0.00162 2.63209 R5 2.25343 -0.00229 0.00000 -0.00633 -0.00633 2.24710 R6 2.80130 -0.00056 0.00000 0.00093 0.00087 2.80217 R7 2.95229 -0.00230 0.00000 -0.00309 -0.00189 2.95039 R8 2.04568 0.00012 0.00000 0.00232 0.00406 2.04974 R9 2.04977 0.00010 0.00000 0.00019 0.00019 2.04996 R10 2.87654 -0.00143 0.00000 -0.00844 -0.00808 2.86846 R11 2.04366 -0.00003 0.00000 0.00017 0.00017 2.04383 R12 2.05079 -0.00019 0.00000 -0.00025 -0.00025 2.05054 R13 2.87630 -0.00208 0.00000 -0.00810 -0.00713 2.86917 R14 5.70381 -0.00090 0.00000 0.19226 0.19091 5.89472 R15 2.02553 0.00008 0.00000 0.00029 0.00029 2.02582 R16 2.64746 -0.00310 0.00000 -0.01962 -0.01965 2.62781 R17 2.59711 -0.00393 0.00000 -0.01277 -0.01265 2.58446 R18 2.02610 -0.00005 0.00000 0.00022 0.00022 2.02633 R19 2.60063 -0.00229 0.00000 -0.00435 -0.00450 2.59614 R20 2.01764 -0.00132 0.00000 -0.00655 -0.00675 2.01089 R21 2.60572 -0.00441 0.00000 -0.01897 -0.01837 2.58735 R22 4.28562 -0.00011 0.00000 -0.08006 -0.07997 4.20565 R23 4.98971 -0.00063 0.00000 -0.07815 -0.07790 4.91181 R24 5.53315 -0.00263 0.00000 -0.01587 -0.01666 5.51648 R25 4.77648 -0.00063 0.00000 -0.11584 -0.11543 4.66105 R26 2.02154 -0.00244 0.00000 -0.01120 -0.01083 2.01071 R27 5.63167 -0.00270 0.00000 -0.04869 -0.04983 5.58185 R28 4.16155 0.00052 0.00000 0.02334 0.02303 4.18458 R29 4.92239 -0.00062 0.00000 -0.00551 -0.00533 4.91706 R30 4.54544 0.00004 0.00000 0.00618 0.00649 4.55192 R31 2.03655 -0.00225 0.00000 -0.00869 -0.00846 2.02810 R32 2.03878 -0.00237 0.00000 -0.01257 -0.01245 2.02633 A1 2.13404 -0.00062 0.00000 0.00652 0.00671 2.14075 A2 1.85534 0.00053 0.00000 -0.00953 -0.00992 1.84542 A3 2.29374 0.00010 0.00000 0.00298 0.00318 2.29692 A4 2.14310 -0.00098 0.00000 -0.00412 -0.00395 2.13915 A5 1.84978 0.00141 0.00000 0.00262 0.00229 1.85207 A6 2.29029 -0.00043 0.00000 0.00150 0.00166 2.29195 A7 1.93664 -0.00159 0.00000 -0.00165 -0.00169 1.93495 A8 1.94537 0.00007 0.00000 0.00010 0.00087 1.94624 A9 1.89843 0.00007 0.00000 -0.00100 -0.00054 1.89789 A10 1.95659 -0.00042 0.00000 0.00045 -0.00103 1.95556 A11 1.85942 -0.00010 0.00000 -0.00113 -0.00158 1.85784 A12 1.92293 0.00016 0.00000 0.00914 0.00960 1.93253 A13 1.87702 0.00024 0.00000 -0.00813 -0.00790 1.86912 A14 1.93209 0.00026 0.00000 0.00665 0.00704 1.93913 A15 1.90358 -0.00065 0.00000 -0.00266 -0.00252 1.90106 A16 1.95941 0.00042 0.00000 -0.00159 -0.00244 1.95696 A17 1.86826 0.00018 0.00000 -0.00190 -0.00205 1.86622 A18 1.94056 -0.00038 0.00000 -0.00646 -0.00629 1.93427 A19 1.85573 0.00014 0.00000 0.00589 0.00624 1.86197 A20 1.40466 -0.00020 0.00000 -0.06666 -0.06654 1.33812 A21 2.08702 -0.00042 0.00000 0.00023 0.00022 2.08724 A22 2.10025 -0.00009 0.00000 -0.00016 -0.00021 2.10004 A23 2.07041 0.00057 0.00000 -0.00162 -0.00160 2.06881 A24 2.08998 -0.00045 0.00000 -0.00179 -0.00170 2.08828 A25 2.07747 0.00045 0.00000 -0.00097 -0.00121 2.07626 A26 2.08840 -0.00003 0.00000 0.00167 0.00180 2.09021 A27 2.11176 -0.00023 0.00000 -0.01293 -0.01307 2.09870 A28 1.87927 0.00085 0.00000 0.01847 0.01878 1.89805 A29 1.61141 -0.00027 0.00000 -0.01668 -0.01671 1.59470 A30 1.40615 -0.00007 0.00000 -0.00939 -0.00922 1.39693 A31 1.99921 0.00011 0.00000 -0.02525 -0.02567 1.97354 A32 1.37731 -0.00029 0.00000 0.03585 0.03554 1.41285 A33 1.05756 0.00013 0.00000 -0.02098 -0.02025 1.03731 A34 1.29208 -0.00045 0.00000 -0.01222 -0.01261 1.27947 A35 1.61269 -0.00091 0.00000 -0.00694 -0.00711 1.60557 A36 0.73956 0.00005 0.00000 -0.01234 -0.01245 0.72712 A37 2.21805 -0.00062 0.00000 0.00216 0.00183 2.21988 A38 1.39345 0.00019 0.00000 -0.03728 -0.03708 1.35636 A39 2.07079 -0.00023 0.00000 0.01795 0.01757 2.08836 A40 2.27651 -0.00015 0.00000 0.02769 0.02692 2.30344 A41 1.07870 -0.00048 0.00000 0.00048 0.00043 1.07914 A42 1.49443 -0.00093 0.00000 0.00561 0.00567 1.50010 A43 1.89445 -0.00124 0.00000 -0.01432 -0.01469 1.87976 A44 2.08966 0.00057 0.00000 0.00635 0.00616 2.09582 A45 1.87356 -0.00088 0.00000 0.00177 0.00142 1.87498 A46 1.72253 -0.00015 0.00000 -0.02078 -0.02071 1.70181 A47 1.59128 0.00031 0.00000 -0.02845 -0.02838 1.56290 A48 2.20837 0.00065 0.00000 0.02561 0.02535 2.23371 A49 2.29393 -0.00045 0.00000 -0.01118 -0.01247 2.28146 A50 2.21590 0.00020 0.00000 -0.01804 -0.01771 2.19819 A51 1.24411 0.00056 0.00000 0.00509 0.00546 1.24957 A52 1.07111 -0.00050 0.00000 -0.00178 -0.00171 1.06940 A53 1.49194 -0.00098 0.00000 -0.00332 -0.00332 1.48862 A54 2.07395 -0.00021 0.00000 0.01131 0.01101 2.08496 A55 1.64332 0.00011 0.00000 -0.00058 -0.00107 1.64225 A56 1.41220 0.00023 0.00000 0.00268 0.00250 1.41470 A57 1.49709 0.00005 0.00000 -0.01024 -0.01101 1.48608 A58 2.05684 -0.00022 0.00000 -0.01568 -0.01499 2.04186 A59 1.71579 -0.00038 0.00000 0.01282 0.01294 1.72872 A60 2.15144 -0.00062 0.00000 0.02350 0.02335 2.17479 A61 1.40832 0.00018 0.00000 0.02626 0.02650 1.43482 A62 2.08041 0.00038 0.00000 -0.00058 -0.00093 2.07947 A63 0.80395 -0.00090 0.00000 0.00653 0.00666 0.81061 A64 1.49122 0.00042 0.00000 -0.01960 -0.01964 1.47159 A65 2.15697 -0.00017 0.00000 0.00158 0.00134 2.15831 A66 2.11739 -0.00057 0.00000 -0.00743 -0.00742 2.10997 A67 1.38018 0.00056 0.00000 0.02314 0.02291 1.40309 A68 1.62754 0.00000 0.00000 0.00682 0.00663 1.63417 A69 1.46980 0.00026 0.00000 -0.00121 -0.00127 1.46852 A70 2.01755 0.00001 0.00000 0.00968 0.00997 2.02752 A71 1.48867 -0.00044 0.00000 -0.01019 -0.00994 1.47873 A72 1.69420 -0.00022 0.00000 0.01005 0.00999 1.70419 A73 2.14285 -0.00074 0.00000 0.00935 0.00916 2.15201 A74 2.08101 0.00058 0.00000 -0.00443 -0.00469 2.07632 A75 0.82508 -0.00088 0.00000 0.00163 0.00174 0.82681 A76 2.19699 -0.00044 0.00000 -0.00898 -0.00936 2.18764 A77 1.41436 0.00049 0.00000 0.00110 0.00139 1.41575 A78 3.48908 -0.00052 0.00000 0.02292 0.02247 3.51155 A79 3.36975 0.00080 0.00000 0.03858 0.03942 3.40917 D1 -3.01982 0.00016 0.00000 0.02677 0.02643 -2.99339 D2 0.13311 0.00020 0.00000 0.02863 0.02836 0.16146 D3 -2.86049 -0.00020 0.00000 -0.02686 -0.02654 -2.88703 D4 -0.09607 -0.00033 0.00000 -0.00696 -0.00662 -0.10269 D5 1.80199 -0.00006 0.00000 0.01019 0.00982 1.81181 D6 2.16546 -0.00047 0.00000 0.02042 0.02016 2.18561 D7 0.75627 0.00064 0.00000 0.01257 0.01193 0.76821 D8 0.29389 -0.00015 0.00000 -0.02478 -0.02439 0.26949 D9 3.05831 -0.00028 0.00000 -0.00488 -0.00448 3.05383 D10 -1.32682 -0.00001 0.00000 0.01227 0.01197 -1.31485 D11 -0.96335 -0.00042 0.00000 0.02250 0.02230 -0.94105 D12 -2.37254 0.00069 0.00000 0.01466 0.01408 -2.35846 D13 3.03108 0.00007 0.00000 -0.03964 -0.03981 2.99127 D14 -0.11657 -0.00023 0.00000 -0.03950 -0.03963 -0.15620 D15 0.05239 0.00011 0.00000 0.03420 0.03425 0.08664 D16 2.77760 0.00019 0.00000 0.07836 0.07820 2.85580 D17 -0.80625 -0.00002 0.00000 0.05354 0.05341 -0.75284 D18 -1.89899 0.00056 0.00000 0.06105 0.06098 -1.83800 D19 -2.30083 0.00091 0.00000 0.06589 0.06582 -2.23501 D20 -3.09598 -0.00022 0.00000 0.03433 0.03443 -3.06156 D21 -0.37077 -0.00014 0.00000 0.07849 0.07838 -0.29239 D22 2.32857 -0.00035 0.00000 0.05367 0.05358 2.38215 D23 1.23583 0.00023 0.00000 0.06118 0.06116 1.29699 D24 0.83399 0.00058 0.00000 0.06602 0.06600 0.89998 D25 0.22591 -0.00033 0.00000 -0.09467 -0.09465 0.13126 D26 2.27709 -0.00035 0.00000 -0.09470 -0.09455 2.18254 D27 -1.95405 -0.00034 0.00000 -0.09008 -0.08993 -2.04397 D28 -1.81910 -0.00029 0.00000 -0.09273 -0.09289 -1.91199 D29 0.23208 -0.00031 0.00000 -0.09276 -0.09279 0.13929 D30 2.28412 -0.00031 0.00000 -0.08813 -0.08816 2.19596 D31 2.39070 -0.00038 0.00000 -0.08226 -0.08213 2.30856 D32 -1.84131 -0.00040 0.00000 -0.08229 -0.08203 -1.92334 D33 0.21074 -0.00040 0.00000 -0.07767 -0.07741 0.13333 D34 1.04440 0.00015 0.00000 -0.00346 -0.00415 1.04025 D35 3.11292 0.00021 0.00000 -0.00530 -0.00529 3.10763 D36 -1.13927 0.00052 0.00000 -0.01086 -0.01061 -1.14988 D37 0.40071 -0.00006 0.00000 0.06994 0.06981 0.47053 D38 -0.95319 -0.00008 0.00000 0.06448 0.06444 -0.88875 D39 -1.34993 0.00030 0.00000 0.05502 0.05518 -1.29476 D40 -1.78302 0.00084 0.00000 0.06170 0.06186 -1.72116 D41 -3.12976 0.00015 0.00000 0.06314 0.06309 -3.06667 D42 2.57796 -0.00015 0.00000 0.07724 0.07744 2.65540 D43 1.22406 -0.00018 0.00000 0.07177 0.07207 1.29613 D44 0.82732 0.00020 0.00000 0.06231 0.06280 0.89012 D45 0.39423 0.00074 0.00000 0.06900 0.06948 0.46371 D46 -0.95251 0.00006 0.00000 0.07044 0.07072 -0.88179 D47 -1.68526 -0.00005 0.00000 0.07616 0.07614 -1.60912 D48 -3.03917 -0.00008 0.00000 0.07070 0.07077 -2.96840 D49 2.84728 0.00030 0.00000 0.06124 0.06150 2.90878 D50 2.41419 0.00084 0.00000 0.06792 0.06819 2.48238 D51 1.06745 0.00016 0.00000 0.06936 0.06942 1.13687 D52 -0.71733 0.00050 0.00000 0.04185 0.04201 -0.67532 D53 1.06028 0.00009 0.00000 0.05850 0.05857 1.11884 D54 1.43115 -0.00013 0.00000 0.07235 0.07254 1.50370 D55 0.62571 0.00077 0.00000 0.06404 0.06411 0.68982 D56 2.82549 0.00054 0.00000 0.05515 0.05512 2.88061 D57 -2.89262 0.00012 0.00000 0.03923 0.03938 -2.85324 D58 -1.11501 -0.00029 0.00000 0.05588 0.05593 -1.05907 D59 -0.74413 -0.00051 0.00000 0.06973 0.06991 -0.67422 D60 -1.54958 0.00040 0.00000 0.06142 0.06148 -1.48810 D61 0.65021 0.00016 0.00000 0.05253 0.05249 0.70269 D62 1.36297 0.00002 0.00000 0.04144 0.04150 1.40447 D63 3.14058 -0.00039 0.00000 0.05809 0.05805 -3.08455 D64 -2.77173 -0.00060 0.00000 0.07194 0.07203 -2.69969 D65 2.70601 0.00030 0.00000 0.06363 0.06360 2.76961 D66 -1.37739 0.00007 0.00000 0.05474 0.05460 -1.32279 D67 -2.07468 -0.00032 0.00000 0.03352 0.03324 -2.04144 D68 1.68365 0.00047 0.00000 0.05109 0.05176 1.73541 D69 -0.42460 -0.00010 0.00000 0.00164 0.00137 -0.42323 D70 -0.69316 0.00004 0.00000 -0.00027 -0.00048 -0.69363 D71 0.71771 -0.00033 0.00000 0.01319 0.01350 0.73121 D72 0.04206 -0.00029 0.00000 -0.01809 -0.01814 0.02392 D73 -2.84973 -0.00018 0.00000 -0.01342 -0.01349 -2.86323 D74 2.94383 0.00000 0.00000 -0.02529 -0.02541 2.91843 D75 0.05204 0.00012 0.00000 -0.02062 -0.02075 0.03128 D76 -2.77396 -0.00008 0.00000 0.00517 0.00497 -2.76899 D77 1.77374 0.00006 0.00000 -0.00433 -0.00418 1.76955 D78 1.79241 0.00017 0.00000 -0.02224 -0.02270 1.76971 D79 2.11475 -0.00030 0.00000 0.00471 0.00494 2.11969 D80 -0.03907 -0.00026 0.00000 -0.01176 -0.01159 -0.05066 D81 0.60933 -0.00033 0.00000 0.01238 0.01223 0.62156 D82 -1.12616 -0.00019 0.00000 0.00288 0.00307 -1.12309 D83 -1.10748 -0.00008 0.00000 -0.01503 -0.01545 -1.12293 D84 -0.78515 -0.00054 0.00000 0.01192 0.01220 -0.77295 D85 -2.93897 -0.00051 0.00000 -0.00455 -0.00433 -2.94330 D86 -0.57598 -0.00001 0.00000 -0.02076 -0.02057 -0.59655 D87 0.71872 0.00051 0.00000 0.00221 0.00225 0.72097 D88 1.13767 -0.00028 0.00000 -0.00787 -0.00804 1.12963 D89 1.24892 -0.00070 0.00000 -0.02116 -0.02128 1.22764 D90 2.96825 -0.00010 0.00000 -0.01672 -0.01680 2.95145 D91 2.81518 0.00016 0.00000 -0.01559 -0.01540 2.79978 D92 -2.17331 0.00069 0.00000 0.00738 0.00742 -2.16589 D93 -1.75436 -0.00010 0.00000 -0.00270 -0.00287 -1.75723 D94 -1.64311 -0.00052 0.00000 -0.01599 -0.01611 -1.65922 D95 0.07622 0.00008 0.00000 -0.01155 -0.01163 0.06459 D96 0.02681 0.00009 0.00000 -0.01660 -0.01686 0.00995 D97 -2.66242 0.00008 0.00000 -0.05767 -0.05827 -2.72070 D98 1.92851 -0.00105 0.00000 -0.08128 -0.08083 1.84769 D99 -2.73005 0.00069 0.00000 0.03486 0.03599 -2.69405 D100 0.86390 0.00068 0.00000 -0.00621 -0.00542 0.85848 D101 -0.82835 -0.00045 0.00000 -0.02982 -0.02797 -0.85632 D102 2.76153 0.00009 0.00000 0.00099 0.00107 2.76260 D103 0.07229 0.00008 0.00000 -0.04008 -0.04034 0.03195 D104 -1.61995 -0.00105 0.00000 -0.06368 -0.06289 -1.68285 D105 -1.58951 -0.00050 0.00000 -0.02974 -0.03104 -1.62054 D106 2.00444 -0.00051 0.00000 -0.07081 -0.07245 1.93200 D107 0.31219 -0.00164 0.00000 -0.09441 -0.09500 0.21720 D108 3.12458 -0.00025 0.00000 0.00807 0.00879 3.13337 D109 -1.06514 -0.00050 0.00000 0.02169 0.02210 -1.04304 D110 -0.35187 0.00034 0.00000 -0.01981 -0.01955 -0.37142 D111 1.74160 0.00009 0.00000 -0.00618 -0.00625 1.73535 D112 -1.12108 0.00014 0.00000 -0.01157 -0.01129 -1.13238 D113 0.97238 -0.00011 0.00000 0.00205 0.00201 0.97439 D114 2.58191 -0.00091 0.00000 -0.01885 -0.01870 2.56321 D115 0.43230 -0.00031 0.00000 -0.00881 -0.00863 0.42367 D116 -2.09203 -0.00086 0.00000 -0.04246 -0.04206 -2.13409 D117 -1.71516 -0.00055 0.00000 0.00849 0.00857 -1.70659 D118 -0.48903 -0.00002 0.00000 -0.00188 -0.00131 -0.49034 D119 -2.63865 0.00057 0.00000 0.00817 0.00877 -2.62988 D120 1.12021 0.00003 0.00000 -0.02548 -0.02466 1.09555 D121 1.49708 0.00034 0.00000 0.02547 0.02597 1.52305 D122 -0.09642 -0.00009 0.00000 0.02821 0.02833 -0.06809 D123 -2.24603 0.00051 0.00000 0.03826 0.03841 -2.20763 D124 1.51283 -0.00004 0.00000 0.00461 0.00498 1.51780 D125 1.88969 0.00027 0.00000 0.05556 0.05561 1.94530 D126 1.20654 -0.00022 0.00000 -0.01402 -0.01412 1.19243 D127 -0.94308 0.00037 0.00000 -0.00397 -0.00404 -0.94711 D128 2.81579 -0.00018 0.00000 -0.03762 -0.03747 2.77832 D129 -3.09053 0.00014 0.00000 0.01333 0.01316 -3.07737 D130 1.22849 -0.00036 0.00000 -0.01563 -0.01561 1.21288 D131 -0.92113 0.00023 0.00000 -0.00559 -0.00554 -0.92667 D132 2.83773 -0.00031 0.00000 -0.03924 -0.03897 2.79877 D133 -3.06859 0.00000 0.00000 0.01171 0.01166 -3.05692 D134 -2.65807 -0.00023 0.00000 -0.00173 -0.00165 -2.65972 D135 -0.56129 -0.00048 0.00000 0.00756 0.00732 -0.55398 D136 2.20365 -0.00043 0.00000 -0.01577 -0.01602 2.18762 D137 1.51536 0.00006 0.00000 0.02469 0.02444 1.53981 D138 -0.00026 -0.00037 0.00000 -0.02023 -0.01997 -0.02023 D139 2.09652 -0.00062 0.00000 -0.01095 -0.01101 2.08551 D140 -1.42173 -0.00057 0.00000 -0.03427 -0.03434 -1.45607 D141 -2.11001 -0.00008 0.00000 0.00619 0.00612 -2.10389 D142 -1.07738 -0.00008 0.00000 -0.02775 -0.02746 -1.10485 D143 1.01939 -0.00034 0.00000 -0.01847 -0.01850 1.00090 D144 -2.49885 -0.00029 0.00000 -0.04179 -0.04183 -2.54069 D145 3.09605 0.00021 0.00000 -0.00133 -0.00137 3.09468 D146 -1.09043 -0.00014 0.00000 -0.03279 -0.03266 -1.12309 D147 1.00635 -0.00040 0.00000 -0.02351 -0.02369 0.98265 D148 -2.51190 -0.00035 0.00000 -0.04683 -0.04703 -2.55893 D149 3.08301 0.00015 0.00000 -0.00637 -0.00656 3.07644 D150 2.97220 -0.00077 0.00000 0.01563 0.01550 2.98770 D151 0.84086 -0.00016 0.00000 0.02049 0.02029 0.86115 D152 1.13821 0.00015 0.00000 0.00274 0.00293 1.14114 D153 -0.99314 0.00076 0.00000 0.00761 0.00772 -0.98541 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.186323 0.001800 NO RMS Displacement 0.032960 0.001200 NO Predicted change in Energy=-1.781079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.817902 -0.501522 2.730422 2 6 0 1.891624 1.776433 2.997502 3 8 0 1.374280 0.580342 3.489157 4 8 0 1.532503 2.839201 3.391905 5 8 0 1.390974 -1.602718 2.871838 6 6 0 5.650459 1.231018 2.159303 7 6 0 5.589402 -0.328918 2.180985 8 1 0 5.459181 1.622776 1.166096 9 1 0 6.654514 1.544248 2.424890 10 1 0 5.498298 -0.729016 1.180299 11 1 0 6.518272 -0.711767 2.590939 12 6 0 4.209114 -0.210243 4.254351 13 1 0 3.690569 -0.723212 5.039970 14 6 0 4.346943 1.172323 4.311095 15 1 0 3.952910 1.710675 5.150565 16 6 0 2.854310 0.039845 1.828907 17 1 0 3.186811 -0.527732 0.992460 18 6 0 2.898873 1.400321 1.976320 19 1 0 3.245333 2.123729 1.277182 20 6 0 4.474016 -0.845218 3.072374 21 1 0 4.198171 -1.876242 2.959648 22 6 0 4.706548 1.852272 3.172796 23 1 0 4.642343 2.922610 3.165152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294743 0.000000 3 O 1.393882 1.392840 0.000000 4 O 3.417519 1.189116 2.266481 0.000000 5 O 1.189495 3.418348 2.268725 4.474499 0.000000 6 C 4.244569 3.889588 4.525218 4.589458 5.165363 7 C 3.815218 4.332755 4.506143 5.287885 4.441468 8 H 4.496518 4.013119 4.813491 4.674689 5.464767 9 H 5.260355 4.802802 5.471987 5.370941 6.148822 10 H 3.999994 4.752641 4.904362 5.775024 4.527115 11 H 4.707137 5.268994 5.379312 6.173233 5.211706 12 C 2.850456 3.301107 3.040860 4.148152 3.433983 13 H 2.981618 3.695416 3.077250 4.479302 3.280620 14 C 3.419990 2.849397 3.140502 3.397715 4.302332 15 H 3.912693 2.981426 3.269138 3.197628 4.768090 16 C 1.476465 2.303935 2.288898 3.467929 2.434557 17 H 2.212490 3.317662 3.278199 4.453123 2.812950 18 C 2.313909 1.482843 2.299005 2.437463 3.477636 19 H 3.322861 2.216448 3.282638 2.813848 4.457351 20 C 2.700000 3.680680 3.437192 4.725414 3.181064 21 H 2.758276 4.320142 3.780152 5.433970 2.821858 22 C 3.752375 2.821396 3.580768 3.331156 4.797975 23 H 4.459948 2.984674 4.033787 3.119211 5.579967 6 7 8 9 10 6 C 0.000000 7 C 1.561281 0.000000 8 H 1.084676 2.203648 0.000000 9 H 1.084793 2.168572 1.737684 0.000000 10 H 2.196209 1.081550 2.352160 2.837882 0.000000 11 H 2.171133 1.085097 2.932906 2.266216 1.740847 12 C 2.923001 2.493617 3.802623 3.522094 3.373561 13 H 3.994800 3.454683 4.861949 4.556861 4.262039 14 C 2.516506 2.887005 3.366154 3.003494 3.839608 15 H 3.472663 3.956823 4.260583 3.841310 4.909514 16 C 3.057205 2.782206 3.119350 4.130372 2.828871 17 H 3.244116 2.687855 3.133449 4.286015 2.327826 18 C 2.762856 3.204855 2.694648 3.785071 3.453221 19 H 2.712877 3.510982 2.272536 3.643562 3.636398 20 C 2.555087 1.518297 3.270388 3.298993 2.154670 21 H 3.522039 2.221723 4.129177 4.244919 2.484460 22 C 1.517924 2.553568 2.155451 2.109221 3.355587 23 H 2.211225 3.526747 2.520520 2.548863 4.243428 11 12 13 14 15 11 H 0.000000 12 C 2.889754 0.000000 13 H 3.740828 1.072018 0.000000 14 C 3.350134 1.390577 2.134277 0.000000 15 H 4.359013 2.135127 2.450481 1.072285 0.000000 16 C 3.817097 2.789411 3.404778 3.109938 3.877113 17 H 3.699681 3.433050 4.083421 3.905052 4.784058 18 C 4.235412 3.082219 3.810791 2.756821 3.359039 19 H 4.525276 3.903823 4.739397 3.365018 3.959087 20 C 2.104417 1.367639 2.121347 2.370875 3.335119 21 H 2.621987 2.109959 2.432053 3.338006 4.210254 22 C 3.192992 2.381422 3.339411 1.373816 2.121223 23 H 4.130076 3.344968 4.208662 2.112807 2.426102 16 17 18 19 20 16 C 0.000000 17 H 1.064117 0.000000 18 C 1.369164 2.183638 0.000000 19 H 2.190861 2.667346 1.064024 0.000000 20 C 2.225532 2.466523 2.953786 3.680628 0.000000 21 H 2.599217 2.590590 3.659368 4.442787 1.073223 22 C 2.919198 3.567617 2.214386 2.408774 2.709356 23 H 3.645950 4.329437 2.601994 2.480782 3.772727 21 22 23 21 H 0.000000 22 C 3.769044 0.000000 23 H 4.823744 1.072290 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 -1.417334 -1.174598 -0.232747 2 6 0 -1.485442 1.119031 -0.211044 3 8 0 -1.990213 -0.048621 0.356228 4 8 0 -1.935920 2.193282 0.027810 5 8 0 -1.800975 -2.278990 -0.013573 6 6 0 2.362242 0.718643 -0.615902 7 6 0 2.377322 -0.831387 -0.429415 8 1 0 2.254873 0.992613 -1.659901 9 1 0 3.316709 1.118191 -0.290127 10 1 0 2.409816 -1.338203 -1.384314 11 1 0 3.277029 -1.112397 0.108168 12 6 0 0.786753 -0.581706 1.474758 13 1 0 0.216388 -1.040701 2.257849 14 6 0 0.848734 0.805066 1.392737 15 1 0 0.343973 1.402899 2.125954 16 6 0 -0.321997 -0.668021 -1.083373 17 1 0 0.122785 -1.298288 -1.816365 18 6 0 -0.360898 0.700591 -1.082326 19 1 0 0.019092 1.367040 -1.819618 20 6 0 1.203315 -1.318929 0.400788 21 1 0 0.992417 -2.370923 0.375518 22 6 0 1.289159 1.383487 0.227050 23 1 0 1.172665 2.441338 0.095958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2389232 0.8985487 0.6757276 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.0215387672 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609700560 A.U. after 13 cycles Convg = 0.7399D-08 -V/T = 2.0018 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 0.000564865 0.006213495 -0.000672275 2 6 0.001865058 -0.003537773 -0.001416804 3 8 -0.002416149 0.000601717 0.001497280 4 8 -0.001021768 0.004137613 0.001812961 5 8 -0.001719913 -0.004569440 0.000644860 6 6 0.000834395 -0.000719165 -0.000573710 7 6 -0.000405709 0.001069795 -0.000268408 8 1 -0.000098029 -0.001103597 0.001692582 9 1 0.000167211 -0.000233523 0.000303155 10 1 -0.000170755 0.000301134 -0.000006486 11 1 0.000034054 0.000292871 -0.000133176 12 6 -0.001296593 -0.001180783 0.002479595 13 1 0.000017250 -0.000022979 0.000024615 14 6 0.000845818 0.003922254 0.000139678 15 1 -0.000082906 0.000130727 -0.000124129 16 6 0.002264383 -0.004484494 -0.001340509 17 1 -0.000254022 0.000356739 -0.001305572 18 6 0.000882819 0.001548454 0.002938836 19 1 -0.000870656 -0.000777109 -0.002249987 20 6 0.002006932 -0.002912488 -0.003952729 21 1 0.000509437 -0.000603640 -0.000217253 22 6 -0.001668344 0.000030753 0.000417401 23 1 0.000012623 0.001539441 0.000310074 ------------------------------------------------------------------- Cartesian Forces: Max 0.006213495 RMS 0.001808693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004924208 RMS 0.000609142 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02843 -0.00139 0.00252 0.00409 0.00525 Eigenvalues --- 0.00730 0.00782 0.00922 0.00996 0.01194 Eigenvalues --- 0.01202 0.01273 0.01465 0.01567 0.01695 Eigenvalues --- 0.01940 0.02183 0.02462 0.02719 0.02920 Eigenvalues --- 0.03071 0.03220 0.03429 0.03483 0.03657 Eigenvalues --- 0.03941 0.04286 0.04575 0.05128 0.05820 Eigenvalues --- 0.07110 0.07374 0.08556 0.09507 0.11532 Eigenvalues --- 0.12175 0.12550 0.12950 0.13321 0.16322 Eigenvalues --- 0.18962 0.19581 0.21006 0.23837 0.24789 Eigenvalues --- 0.26075 0.26453 0.26991 0.27802 0.28486 Eigenvalues --- 0.28761 0.30784 0.33334 0.35539 0.37947 Eigenvalues --- 0.39631 0.40392 0.40467 0.40586 0.40773 Eigenvalues --- 0.53147 0.63552 0.66602 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R27 R24 1 -0.37144 -0.32376 -0.26477 -0.23003 -0.22060 R23 R30 R25 D76 D91 1 -0.21879 -0.20447 -0.20224 0.12860 -0.12008 RFO step: Lambda0=2.145059428D-05 Lambda=-2.34690382D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.03386423 RMS(Int)= 0.00081192 Iteration 2 RMS(Cart)= 0.00073337 RMS(Int)= 0.00043051 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00043051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63406 0.00175 0.00000 0.00445 0.00459 2.63864 R2 2.24782 0.00492 0.00000 0.00629 0.00629 2.25412 R3 2.79011 0.00151 0.00000 0.01240 0.01242 2.80253 R4 2.63209 0.00073 0.00000 0.00357 0.00362 2.63571 R5 2.24710 0.00461 0.00000 0.00633 0.00633 2.25344 R6 2.80217 0.00075 0.00000 -0.00525 -0.00534 2.79683 R7 2.95039 -0.00059 0.00000 0.00745 0.00828 2.95868 R8 2.04974 -0.00130 0.00000 -0.00039 0.00012 2.04986 R9 2.04996 0.00016 0.00000 0.00037 0.00037 2.05033 R10 2.86846 0.00084 0.00000 0.00363 0.00388 2.87234 R11 2.04383 -0.00009 0.00000 0.00020 0.00020 2.04403 R12 2.05054 -0.00012 0.00000 -0.00012 -0.00012 2.05041 R13 2.86917 0.00012 0.00000 0.00116 0.00175 2.87092 R14 5.89472 -0.00057 0.00000 0.20084 0.19966 6.09438 R15 2.02582 0.00002 0.00000 0.00031 0.00031 2.02613 R16 2.62781 0.00236 0.00000 0.02034 0.02103 2.64884 R17 2.58446 0.00284 0.00000 0.00734 0.00757 2.59203 R18 2.02633 0.00000 0.00000 0.00001 0.00001 2.02634 R19 2.59614 -0.00090 0.00000 -0.00436 -0.00392 2.59221 R20 2.01089 0.00055 0.00000 0.00546 0.00579 2.01668 R21 2.58735 0.00105 0.00000 0.01129 0.01247 2.59982 R22 4.20565 0.00011 0.00000 0.00183 0.00158 4.20723 R23 4.91181 0.00037 0.00000 0.00242 0.00251 4.91432 R24 5.51648 0.00102 0.00000 0.06129 0.06049 5.57698 R25 4.66105 0.00010 0.00000 -0.02339 -0.02295 4.63810 R26 2.01071 0.00050 0.00000 0.00144 0.00189 2.01260 R27 5.58185 0.00072 0.00000 0.00899 0.00760 5.58945 R28 4.18458 -0.00022 0.00000 0.04646 0.04576 4.23035 R29 4.91706 0.00044 0.00000 0.04058 0.04043 4.95749 R30 4.55192 0.00017 0.00000 0.07899 0.08012 4.63204 R31 2.02810 0.00025 0.00000 0.00445 0.00491 2.03301 R32 2.02633 0.00097 0.00000 0.00804 0.00857 2.03491 A1 2.14075 -0.00043 0.00000 -0.00298 -0.00301 2.13774 A2 1.84542 0.00084 0.00000 0.00930 0.00935 1.85477 A3 2.29692 -0.00041 0.00000 -0.00626 -0.00629 2.29064 A4 2.13915 -0.00024 0.00000 -0.00105 -0.00100 2.13815 A5 1.85207 0.00063 0.00000 0.00062 0.00050 1.85257 A6 2.29195 -0.00039 0.00000 0.00042 0.00048 2.29243 A7 1.93495 -0.00098 0.00000 -0.00374 -0.00350 1.93145 A8 1.94624 -0.00038 0.00000 0.00047 0.00077 1.94700 A9 1.89789 -0.00005 0.00000 -0.00200 -0.00167 1.89623 A10 1.95556 0.00061 0.00000 0.00423 0.00351 1.95907 A11 1.85784 0.00018 0.00000 0.00149 0.00114 1.85897 A12 1.93253 -0.00023 0.00000 -0.00107 -0.00090 1.93164 A13 1.86912 -0.00014 0.00000 -0.00347 -0.00319 1.86593 A14 1.93913 -0.00008 0.00000 -0.00331 -0.00346 1.93567 A15 1.90106 -0.00026 0.00000 -0.00065 -0.00034 1.90071 A16 1.95696 0.00016 0.00000 0.00659 0.00633 1.96330 A17 1.86622 0.00007 0.00000 -0.00118 -0.00123 1.86499 A18 1.93427 0.00001 0.00000 -0.00127 -0.00105 1.93322 A19 1.86197 0.00010 0.00000 -0.00043 -0.00049 1.86148 A20 1.33812 0.00040 0.00000 -0.03765 -0.03789 1.30023 A21 2.08724 0.00026 0.00000 -0.00430 -0.00424 2.08300 A22 2.10004 0.00025 0.00000 -0.00236 -0.00228 2.09777 A23 2.06881 -0.00053 0.00000 0.00401 0.00378 2.07258 A24 2.08828 0.00021 0.00000 -0.00238 -0.00242 2.08585 A25 2.07626 -0.00013 0.00000 -0.00099 -0.00102 2.07525 A26 2.09021 -0.00010 0.00000 0.00222 0.00224 2.09245 A27 2.09870 0.00062 0.00000 0.00855 0.00866 2.10735 A28 1.89805 -0.00091 0.00000 -0.01658 -0.01678 1.88127 A29 1.59470 0.00055 0.00000 0.04032 0.04090 1.63560 A30 1.39693 0.00076 0.00000 0.05686 0.05749 1.45442 A31 1.97354 -0.00047 0.00000 -0.02705 -0.02724 1.94630 A32 1.41285 0.00022 0.00000 0.05067 0.05010 1.46296 A33 1.03731 0.00004 0.00000 -0.03559 -0.03493 1.00238 A34 1.27947 -0.00029 0.00000 -0.02490 -0.02451 1.25496 A35 1.60557 -0.00022 0.00000 -0.02053 -0.02011 1.58547 A36 0.72712 -0.00011 0.00000 -0.01936 -0.01900 0.70811 A37 2.21988 0.00020 0.00000 0.00094 0.00092 2.22080 A38 1.35636 -0.00016 0.00000 -0.03070 -0.03027 1.32610 A39 2.08836 0.00025 0.00000 0.02864 0.02843 2.11679 A40 2.30344 -0.00005 0.00000 0.00430 0.00266 2.30610 A41 1.07914 0.00026 0.00000 -0.00372 -0.00344 1.07570 A42 1.50010 0.00027 0.00000 -0.00289 -0.00253 1.49757 A43 1.87976 0.00046 0.00000 0.01174 0.01178 1.89154 A44 2.09582 -0.00003 0.00000 0.01760 0.01824 2.11406 A45 1.87498 0.00048 0.00000 0.03299 0.03311 1.90808 A46 1.70181 -0.00017 0.00000 -0.02997 -0.02956 1.67225 A47 1.56290 -0.00032 0.00000 -0.04783 -0.04738 1.51552 A48 2.23371 -0.00052 0.00000 -0.02906 -0.02975 2.20397 A49 2.28146 0.00043 0.00000 0.00598 0.00489 2.28634 A50 2.19819 -0.00025 0.00000 -0.04326 -0.04442 2.15378 A51 1.24957 0.00007 0.00000 0.04351 0.04485 1.29442 A52 1.06940 0.00033 0.00000 0.00203 0.00241 1.07181 A53 1.48862 0.00051 0.00000 0.00035 0.00087 1.48949 A54 2.08496 -0.00026 0.00000 0.00162 0.00132 2.08629 A55 1.64225 -0.00005 0.00000 0.00919 0.00896 1.65120 A56 1.41470 0.00005 0.00000 0.02510 0.02535 1.44005 A57 1.48608 -0.00020 0.00000 -0.01478 -0.01516 1.47091 A58 2.04186 0.00033 0.00000 0.00223 0.00260 2.04445 A59 1.72872 -0.00015 0.00000 -0.01214 -0.01219 1.71653 A60 2.17479 -0.00002 0.00000 -0.00844 -0.00915 2.16564 A61 1.43482 -0.00024 0.00000 0.00676 0.00691 1.44173 A62 2.07947 -0.00002 0.00000 -0.00204 -0.00204 2.07744 A63 0.81061 0.00027 0.00000 0.00340 0.00385 0.81446 A64 1.47159 -0.00002 0.00000 -0.01943 -0.01929 1.45230 A65 2.15831 0.00021 0.00000 0.00424 0.00414 2.16245 A66 2.10997 0.00012 0.00000 -0.00372 -0.00372 2.10625 A67 1.40309 -0.00039 0.00000 0.02116 0.02087 1.42396 A68 1.63417 -0.00017 0.00000 0.00111 0.00096 1.63513 A69 1.46852 -0.00018 0.00000 -0.02457 -0.02406 1.44447 A70 2.02752 0.00031 0.00000 0.00541 0.00556 2.03308 A71 1.47873 0.00052 0.00000 -0.02075 -0.02070 1.45803 A72 1.70419 0.00032 0.00000 -0.00347 -0.00361 1.70058 A73 2.15201 0.00041 0.00000 -0.00391 -0.00545 2.14656 A74 2.07632 -0.00051 0.00000 0.00068 0.00057 2.07690 A75 0.82681 0.00006 0.00000 -0.01539 -0.01504 0.81178 A76 2.18764 0.00013 0.00000 -0.00666 -0.00683 2.18081 A77 1.41575 0.00008 0.00000 0.02602 0.02661 1.44236 A78 3.51155 0.00084 0.00000 0.05922 0.05876 3.57031 A79 3.40917 -0.00031 0.00000 -0.01770 -0.01794 3.39123 D1 -2.99339 -0.00019 0.00000 -0.00207 -0.00243 -2.99582 D2 0.16146 -0.00018 0.00000 -0.00609 -0.00638 0.15508 D3 -2.88703 0.00025 0.00000 0.01975 0.01991 -2.86712 D4 -0.10269 0.00005 0.00000 0.00131 0.00167 -0.10102 D5 1.81181 0.00006 0.00000 0.01344 0.01244 1.82425 D6 2.18561 0.00017 0.00000 0.02171 0.02077 2.20639 D7 0.76821 -0.00060 0.00000 -0.00771 -0.00703 0.76118 D8 0.26949 0.00025 0.00000 0.01517 0.01542 0.28491 D9 3.05383 0.00006 0.00000 -0.00327 -0.00282 3.05101 D10 -1.31485 0.00006 0.00000 0.00887 0.00795 -1.30691 D11 -0.94105 0.00018 0.00000 0.01714 0.01628 -0.92476 D12 -2.35846 -0.00059 0.00000 -0.01229 -0.01152 -2.36997 D13 2.99127 0.00008 0.00000 0.01104 0.01125 3.00252 D14 -0.15620 0.00024 0.00000 0.00915 0.00930 -0.14690 D15 0.08664 -0.00008 0.00000 -0.00745 -0.00746 0.07917 D16 2.85580 -0.00042 0.00000 -0.01398 -0.01418 2.84163 D17 -0.75284 -0.00012 0.00000 -0.01273 -0.01333 -0.76618 D18 -1.83800 -0.00042 0.00000 -0.00575 -0.00511 -1.84311 D19 -2.23501 -0.00054 0.00000 0.00319 0.00383 -2.23118 D20 -3.06156 0.00010 0.00000 -0.00959 -0.00965 -3.07121 D21 -0.29239 -0.00025 0.00000 -0.01612 -0.01637 -0.30876 D22 2.38215 0.00005 0.00000 -0.01486 -0.01552 2.36662 D23 1.29699 -0.00024 0.00000 -0.00788 -0.00730 1.28969 D24 0.89998 -0.00036 0.00000 0.00106 0.00164 0.90162 D25 0.13126 0.00004 0.00000 -0.05532 -0.05543 0.07583 D26 2.18254 -0.00008 0.00000 -0.05910 -0.05917 2.12337 D27 -2.04397 -0.00003 0.00000 -0.05608 -0.05616 -2.10014 D28 -1.91199 0.00006 0.00000 -0.05618 -0.05624 -1.96823 D29 0.13929 -0.00005 0.00000 -0.05996 -0.05997 0.07932 D30 2.19596 -0.00001 0.00000 -0.05694 -0.05697 2.13899 D31 2.30856 -0.00010 0.00000 -0.05315 -0.05335 2.25522 D32 -1.92334 -0.00021 0.00000 -0.05694 -0.05708 -1.98042 D33 0.13333 -0.00017 0.00000 -0.05391 -0.05408 0.07926 D34 1.04025 0.00005 0.00000 -0.00333 -0.00348 1.03677 D35 3.10763 -0.00010 0.00000 -0.00458 -0.00438 3.10325 D36 -1.14988 -0.00029 0.00000 -0.00840 -0.00797 -1.15785 D37 0.47053 0.00058 0.00000 0.03735 0.03732 0.50785 D38 -0.88875 0.00025 0.00000 0.04749 0.04762 -0.84112 D39 -1.29476 0.00028 0.00000 0.04143 0.04165 -1.25311 D40 -1.72116 0.00017 0.00000 0.05945 0.06042 -1.66074 D41 -3.06667 0.00025 0.00000 0.04406 0.04419 -3.02248 D42 2.65540 0.00036 0.00000 0.04032 0.04028 2.69568 D43 1.29613 0.00003 0.00000 0.05045 0.05058 1.34671 D44 0.89012 0.00006 0.00000 0.04440 0.04461 0.93473 D45 0.46371 -0.00005 0.00000 0.06241 0.06338 0.52709 D46 -0.88179 0.00003 0.00000 0.04702 0.04715 -0.83465 D47 -1.60912 0.00037 0.00000 0.03956 0.03936 -1.56976 D48 -2.96840 0.00004 0.00000 0.04969 0.04967 -2.91873 D49 2.90878 0.00008 0.00000 0.04364 0.04369 2.95247 D50 2.48238 -0.00003 0.00000 0.06166 0.06246 2.54484 D51 1.13687 0.00004 0.00000 0.04626 0.04623 1.18310 D52 -0.67532 0.00028 0.00000 0.04612 0.04604 -0.62928 D53 1.11884 0.00003 0.00000 0.03776 0.03742 1.15627 D54 1.50370 0.00023 0.00000 0.05113 0.05056 1.55426 D55 0.68982 -0.00007 0.00000 0.04487 0.04477 0.73458 D56 2.88061 0.00015 0.00000 0.04197 0.04167 2.92227 D57 -2.85324 0.00026 0.00000 0.04650 0.04664 -2.80659 D58 -1.05907 0.00001 0.00000 0.03814 0.03803 -1.02104 D59 -0.67422 0.00021 0.00000 0.05152 0.05117 -0.62305 D60 -1.48810 -0.00009 0.00000 0.04526 0.04538 -1.44272 D61 0.70269 0.00013 0.00000 0.04236 0.04227 0.74497 D62 1.40447 0.00011 0.00000 0.04881 0.04893 1.45340 D63 -3.08455 -0.00014 0.00000 0.04045 0.04032 -3.04423 D64 -2.69969 0.00006 0.00000 0.05383 0.05345 -2.64624 D65 2.76961 -0.00024 0.00000 0.04757 0.04766 2.81727 D66 -1.32279 -0.00002 0.00000 0.04467 0.04456 -1.27823 D67 -2.04144 -0.00013 0.00000 0.02327 0.02352 -2.01792 D68 1.73541 -0.00014 0.00000 0.04510 0.04587 1.78128 D69 -0.42323 -0.00029 0.00000 -0.00398 -0.00447 -0.42770 D70 -0.69363 -0.00024 0.00000 -0.00074 -0.00131 -0.69495 D71 0.73121 0.00040 0.00000 0.01442 0.01465 0.74585 D72 0.02392 -0.00003 0.00000 -0.01150 -0.01155 0.01237 D73 -2.86323 0.00004 0.00000 -0.00682 -0.00669 -2.86992 D74 2.91843 -0.00009 0.00000 -0.02367 -0.02384 2.89459 D75 0.03128 -0.00003 0.00000 -0.01899 -0.01898 0.01230 D76 -2.76899 -0.00018 0.00000 -0.01879 -0.01906 -2.78804 D77 1.76955 0.00003 0.00000 -0.02273 -0.02260 1.74695 D78 1.76971 -0.00002 0.00000 -0.04936 -0.04920 1.72051 D79 2.11969 0.00014 0.00000 -0.00509 -0.00508 2.11460 D80 -0.05066 0.00004 0.00000 -0.01352 -0.01349 -0.06415 D81 0.62156 -0.00012 0.00000 -0.00625 -0.00639 0.61517 D82 -1.12309 0.00010 0.00000 -0.01020 -0.00993 -1.13302 D83 -1.12293 0.00004 0.00000 -0.03682 -0.03653 -1.15946 D84 -0.77295 0.00021 0.00000 0.00744 0.00759 -0.76537 D85 -2.94330 0.00010 0.00000 -0.00099 -0.00082 -2.94412 D86 -0.59655 -0.00003 0.00000 0.00369 0.00359 -0.59296 D87 0.72097 -0.00019 0.00000 0.01652 0.01615 0.73712 D88 1.12963 0.00000 0.00000 0.00198 0.00163 1.13126 D89 1.22764 0.00013 0.00000 -0.03770 -0.03776 1.18987 D90 2.95145 0.00012 0.00000 -0.00420 -0.00451 2.94694 D91 2.79978 -0.00001 0.00000 0.00906 0.00916 2.80894 D92 -2.16589 -0.00018 0.00000 0.02190 0.02173 -2.14416 D93 -1.75723 0.00001 0.00000 0.00736 0.00720 -1.75003 D94 -1.65922 0.00015 0.00000 -0.03232 -0.03219 -1.69141 D95 0.06459 0.00014 0.00000 0.00117 0.00106 0.06565 D96 0.00995 0.00003 0.00000 0.00359 0.00337 0.01332 D97 -2.72070 0.00024 0.00000 -0.00345 -0.00366 -2.72436 D98 1.84769 0.00026 0.00000 -0.05018 -0.05032 1.79737 D99 -2.69405 0.00009 0.00000 0.02679 0.02716 -2.66689 D100 0.85848 0.00030 0.00000 0.01974 0.02013 0.87861 D101 -0.85632 0.00032 0.00000 -0.02699 -0.02653 -0.88285 D102 2.76260 -0.00010 0.00000 -0.01490 -0.01477 2.74783 D103 0.03195 0.00012 0.00000 -0.02195 -0.02180 0.01015 D104 -1.68285 0.00013 0.00000 -0.06868 -0.06846 -1.75131 D105 -1.62054 -0.00019 0.00000 -0.06252 -0.06305 -1.68359 D106 1.93200 0.00003 0.00000 -0.06956 -0.07008 1.86191 D107 0.21720 0.00005 0.00000 -0.11629 -0.11674 0.10045 D108 3.13337 0.00104 0.00000 0.05787 0.05819 -3.09162 D109 -1.04304 0.00074 0.00000 0.05948 0.05936 -0.98368 D110 -0.37142 0.00016 0.00000 -0.00713 -0.00681 -0.37824 D111 1.73535 -0.00014 0.00000 -0.00553 -0.00564 1.72970 D112 -1.13238 0.00012 0.00000 0.00394 0.00419 -1.12819 D113 0.97439 -0.00019 0.00000 0.00555 0.00536 0.97976 D114 2.56321 0.00059 0.00000 0.04102 0.04093 2.60414 D115 0.42367 0.00052 0.00000 0.04410 0.04419 0.46785 D116 -2.13409 0.00069 0.00000 -0.00939 -0.00942 -2.14351 D117 -1.70659 0.00072 0.00000 0.06162 0.06139 -1.64520 D118 -0.49034 0.00017 0.00000 -0.00113 -0.00093 -0.49127 D119 -2.62988 0.00010 0.00000 0.00195 0.00232 -2.62756 D120 1.09555 0.00027 0.00000 -0.05154 -0.05128 1.04427 D121 1.52305 0.00030 0.00000 0.01948 0.01953 1.54257 D122 -0.06809 -0.00037 0.00000 0.02011 0.02036 -0.04773 D123 -2.20763 -0.00044 0.00000 0.02318 0.02361 -2.18402 D124 1.51780 -0.00027 0.00000 -0.03030 -0.03000 1.48781 D125 1.94530 -0.00024 0.00000 0.04071 0.04081 1.98611 D126 1.19243 -0.00054 0.00000 -0.02479 -0.02493 1.16750 D127 -0.94711 -0.00061 0.00000 -0.02171 -0.02167 -0.96879 D128 2.77832 -0.00044 0.00000 -0.07520 -0.07528 2.70304 D129 -3.07737 -0.00041 0.00000 -0.00418 -0.00447 -3.08184 D130 1.21288 -0.00045 0.00000 -0.02476 -0.02485 1.18802 D131 -0.92667 -0.00052 0.00000 -0.02168 -0.02160 -0.94826 D132 2.79877 -0.00035 0.00000 -0.07517 -0.07520 2.72356 D133 -3.05692 -0.00032 0.00000 -0.00416 -0.00439 -3.06132 D134 -2.65972 0.00039 0.00000 0.03879 0.03911 -2.62061 D135 -0.55398 0.00021 0.00000 0.04233 0.04236 -0.51162 D136 2.18762 0.00012 0.00000 -0.01003 -0.01015 2.17747 D137 1.53981 0.00007 0.00000 0.04546 0.04564 1.58545 D138 -0.02023 0.00081 0.00000 0.06298 0.06218 0.04195 D139 2.08551 0.00063 0.00000 0.06652 0.06543 2.15094 D140 -1.45607 0.00054 0.00000 0.01415 0.01292 -1.44315 D141 -2.10389 0.00049 0.00000 0.06965 0.06871 -2.03518 D142 -1.10485 0.00004 0.00000 -0.01433 -0.01392 -1.11876 D143 1.00090 -0.00014 0.00000 -0.01079 -0.01066 0.99023 D144 -2.54069 -0.00023 0.00000 -0.06315 -0.06318 -2.60386 D145 3.09468 -0.00028 0.00000 -0.00766 -0.00739 3.08730 D146 -1.12309 0.00017 0.00000 -0.01450 -0.01415 -1.13724 D147 0.98265 -0.00001 0.00000 -0.01095 -0.01090 0.97176 D148 -2.55893 -0.00010 0.00000 -0.06332 -0.06341 -2.62234 D149 3.07644 -0.00015 0.00000 -0.00783 -0.00762 3.06882 D150 2.98770 -0.00001 0.00000 0.04890 0.04888 3.03658 D151 0.86115 -0.00014 0.00000 0.05303 0.05306 0.91420 D152 1.14114 -0.00063 0.00000 -0.00464 -0.00462 1.13652 D153 -0.98541 -0.00077 0.00000 -0.00051 -0.00045 -0.98586 Item Value Threshold Converged? Maximum Force 0.004924 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.160314 0.001800 NO RMS Displacement 0.033906 0.001200 NO Predicted change in Energy=-1.153180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.786623 -0.483335 2.776590 2 6 0 1.901587 1.801512 2.965728 3 8 0 1.357653 0.632631 3.497896 4 8 0 1.568080 2.887035 3.329581 5 8 0 1.337882 -1.573765 2.956673 6 6 0 5.668338 1.255705 2.187331 7 6 0 5.597006 -0.308015 2.155823 8 1 0 5.512205 1.681705 1.202034 9 1 0 6.665414 1.551308 2.496617 10 1 0 5.480674 -0.668745 1.142748 11 1 0 6.533758 -0.710183 2.527378 12 6 0 4.226151 -0.235792 4.243763 13 1 0 3.710504 -0.763799 5.021508 14 6 0 4.335015 1.159792 4.316353 15 1 0 3.911854 1.679782 5.153224 16 6 0 2.836903 0.000631 1.848107 17 1 0 3.150070 -0.595564 1.020244 18 6 0 2.894782 1.370899 1.956475 19 1 0 3.257247 2.046739 1.217467 20 6 0 4.500889 -0.857911 3.052589 21 1 0 4.245311 -1.896279 2.934826 22 6 0 4.697836 1.855908 3.191429 23 1 0 4.607571 2.928942 3.189775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295543 0.000000 3 O 1.396309 1.394758 0.000000 4 O 3.422420 1.192467 2.270451 0.000000 5 O 1.192826 3.422037 2.271893 4.482275 0.000000 6 C 4.294089 3.884871 4.548385 4.558299 5.229783 7 C 3.864597 4.331533 4.545117 5.274306 4.514822 8 H 4.587656 4.020141 4.861259 4.640625 5.576900 9 H 5.293465 4.793404 5.478947 5.334868 6.193572 10 H 4.043492 4.715431 4.923374 5.721381 4.612170 11 H 4.759081 5.287511 5.434806 6.183968 5.284618 12 C 2.857476 3.344784 3.088488 4.201562 3.433492 13 H 2.969787 3.752231 3.131664 4.558639 3.247911 14 C 3.400742 2.856146 3.132485 3.407788 4.278303 15 H 3.852801 2.973404 3.218785 3.205684 4.694223 16 C 1.483035 2.316692 2.304215 3.483677 2.440226 17 H 2.226282 3.330103 3.295448 4.468134 2.826775 18 C 2.310583 1.480019 2.298649 2.438079 3.477842 19 H 3.315852 2.225841 3.287631 2.832033 4.451612 20 C 2.753856 3.719738 3.507128 4.764737 3.244420 21 H 2.840175 4.378088 3.879562 5.495770 2.925343 22 C 3.757567 2.805870 3.570315 3.298133 4.806979 23 H 4.446583 2.940008 3.991234 3.042993 5.569521 6 7 8 9 10 6 C 0.000000 7 C 1.565664 0.000000 8 H 1.084742 2.208142 0.000000 9 H 1.084989 2.171341 1.738632 0.000000 10 H 2.197698 1.081656 2.351409 2.857482 0.000000 11 H 2.174695 1.085032 2.919115 2.265529 1.740087 12 C 2.921195 2.498790 3.818749 3.492314 3.373065 13 H 3.993003 3.461038 4.880062 4.523970 4.264660 14 C 2.513898 2.900857 3.370037 2.982530 3.837688 15 H 3.472981 3.971837 4.262984 3.828337 4.905170 16 C 3.115655 2.794302 3.225005 4.181228 2.816935 17 H 3.336310 2.712881 3.286135 4.375658 2.334969 18 C 2.785529 3.187555 2.741657 3.813393 3.392512 19 H 2.716566 3.449616 2.284365 3.673865 3.510422 20 C 2.564952 1.519226 3.301055 3.286124 2.154822 21 H 3.538185 2.226321 4.172476 4.234948 2.498901 22 C 1.519977 2.561942 2.156672 2.108770 3.344218 23 H 2.220325 3.539199 2.514971 2.571588 4.230364 11 12 13 14 15 11 H 0.000000 12 C 2.914802 0.000000 13 H 3.767536 1.072181 0.000000 14 C 3.395837 1.401705 2.141837 0.000000 15 H 4.413771 2.143671 2.455398 1.072291 0.000000 16 C 3.825363 2.779402 3.379055 3.111308 3.859905 17 H 3.705933 3.417376 4.043823 3.917870 4.779020 18 C 4.230718 3.096076 3.823189 2.772700 3.368835 19 H 4.477947 3.912440 4.751347 3.398729 4.006663 20 C 2.104810 1.371644 2.123725 2.386575 3.346567 21 H 2.609565 2.114450 2.433674 3.355031 4.221456 22 C 3.224344 2.388535 3.344680 1.371740 2.120714 23 H 4.170395 3.357367 4.218568 2.115030 2.428899 16 17 18 19 20 16 C 0.000000 17 H 1.067183 0.000000 18 C 1.375764 2.192869 0.000000 19 H 2.181961 2.651819 1.065022 0.000000 20 C 2.226370 2.454377 2.957810 3.653944 0.000000 21 H 2.600546 2.560671 3.668181 4.412820 1.075824 22 C 2.951209 3.622062 2.238604 2.451171 2.724495 23 H 3.675641 4.387860 2.623389 2.547873 3.790838 21 22 23 21 H 0.000000 22 C 3.788077 0.000000 23 H 4.845512 1.076825 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 -1.452761 -1.154470 -0.223977 2 6 0 -1.468777 1.141010 -0.218082 3 8 0 -2.007549 -0.011080 0.354426 4 8 0 -1.890298 2.231235 0.017937 5 8 0 -1.864365 -2.250938 0.002243 6 6 0 2.380254 0.750003 -0.570642 7 6 0 2.388390 -0.812827 -0.476847 8 1 0 2.306362 1.087152 -1.599007 9 1 0 3.324520 1.125269 -0.190198 10 1 0 2.395020 -1.258608 -1.462349 11 1 0 3.300088 -1.130513 0.018308 12 6 0 0.807156 -0.653542 1.451437 13 1 0 0.240056 -1.146766 2.216094 14 6 0 0.840205 0.747333 1.416297 15 1 0 0.308109 1.307053 2.160202 16 6 0 -0.336808 -0.686659 -1.081411 17 1 0 0.088771 -1.327752 -1.820843 18 6 0 -0.356884 0.688957 -1.083991 19 1 0 0.046870 1.323681 -1.837901 20 6 0 1.233372 -1.351364 0.350170 21 1 0 1.041936 -2.408623 0.295814 22 6 0 1.283224 1.371720 0.278076 23 1 0 1.141743 2.434400 0.176848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2348734 0.8901419 0.6691077 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.3070752661 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610071328 A.U. after 14 cycles Convg = 0.5359D-08 -V/T = 2.0021 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 -0.000272855 -0.001609015 -0.000084129 2 6 -0.000279451 0.000632701 0.000157257 3 8 0.000978643 -0.000670181 -0.001503697 4 8 0.000565486 -0.001507348 -0.000368641 5 8 0.000895782 0.002022610 0.000022668 6 6 -0.000619015 -0.001051120 0.000565212 7 6 -0.001194309 0.001709192 -0.000802052 8 1 -0.000181490 -0.001605718 0.001759694 9 1 0.000008741 -0.000231973 0.000168795 10 1 -0.000177966 0.000067166 -0.000069339 11 1 0.000004677 0.000494104 -0.000135953 12 6 -0.000554815 0.004136802 -0.000988502 13 1 0.000314133 -0.000094468 0.000122024 14 6 0.000121615 -0.003978672 -0.001772334 15 1 0.000265492 -0.000175393 0.000099490 16 6 -0.001754928 0.005229300 0.002456675 17 1 -0.001322453 0.001480978 0.000814845 18 6 0.002750353 -0.006429266 -0.003034019 19 1 -0.000800185 0.000980784 0.000597629 20 6 0.000536285 0.000069992 0.001921262 21 1 0.001095132 0.001233013 -0.000233543 22 6 -0.000594289 0.001270751 0.000470614 23 1 0.000215417 -0.001974239 -0.000163956 ------------------------------------------------------------------- Cartesian Forces: Max 0.006429266 RMS 0.001610755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003289085 RMS 0.000538708 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02842 -0.00062 0.00267 0.00416 0.00526 Eigenvalues --- 0.00730 0.00864 0.00926 0.00995 0.01191 Eigenvalues --- 0.01203 0.01277 0.01472 0.01567 0.01694 Eigenvalues --- 0.01942 0.02172 0.02454 0.02706 0.02913 Eigenvalues --- 0.03068 0.03208 0.03440 0.03472 0.03659 Eigenvalues --- 0.03932 0.04279 0.04572 0.05107 0.05799 Eigenvalues --- 0.07103 0.07366 0.08531 0.09479 0.11471 Eigenvalues --- 0.12154 0.12552 0.12903 0.13250 0.16272 Eigenvalues --- 0.18810 0.19579 0.21004 0.23863 0.24571 Eigenvalues --- 0.26013 0.26474 0.26910 0.27721 0.28377 Eigenvalues --- 0.28677 0.30580 0.33178 0.35487 0.37906 Eigenvalues --- 0.39631 0.40390 0.40464 0.40586 0.40771 Eigenvalues --- 0.53031 0.63559 0.66780 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R27 R24 1 0.37474 0.32300 0.26687 0.22816 0.22433 R23 R30 R25 D76 D91 1 0.21779 0.20689 0.20122 -0.12940 0.11973 RFO step: Lambda0=2.647965448D-06 Lambda=-1.28460077D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.03685166 RMS(Int)= 0.00111270 Iteration 2 RMS(Cart)= 0.00085523 RMS(Int)= 0.00051364 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00051364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63864 -0.00203 0.00000 -0.00445 -0.00420 2.63444 R2 2.25412 -0.00218 0.00000 -0.00474 -0.00474 2.24937 R3 2.80253 -0.00121 0.00000 -0.00699 -0.00709 2.79544 R4 2.63571 -0.00109 0.00000 0.00076 0.00098 2.63669 R5 2.25344 -0.00164 0.00000 -0.00353 -0.00353 2.24991 R6 2.79683 -0.00085 0.00000 0.00190 0.00183 2.79866 R7 2.95868 -0.00222 0.00000 -0.00181 -0.00069 2.95799 R8 2.04986 -0.00123 0.00000 -0.00705 -0.00597 2.04390 R9 2.05033 -0.00001 0.00000 0.00008 0.00008 2.05041 R10 2.87234 -0.00125 0.00000 -0.00609 -0.00585 2.86649 R11 2.04403 0.00006 0.00000 0.00024 0.00024 2.04427 R12 2.05041 -0.00023 0.00000 0.00014 0.00014 2.05056 R13 2.87092 -0.00050 0.00000 -0.00380 -0.00315 2.86777 R14 6.09438 -0.00126 0.00000 0.21504 0.21353 6.30791 R15 2.02613 -0.00002 0.00000 0.00001 0.00001 2.02614 R16 2.64884 -0.00329 0.00000 -0.01323 -0.01288 2.63596 R17 2.59203 -0.00076 0.00000 -0.00565 -0.00543 2.58660 R18 2.02634 -0.00011 0.00000 -0.00003 -0.00003 2.02630 R19 2.59221 -0.00065 0.00000 0.00035 0.00046 2.59268 R20 2.01668 -0.00133 0.00000 -0.01070 -0.01055 2.00613 R21 2.59982 -0.00301 0.00000 -0.01245 -0.01085 2.58897 R22 4.20723 0.00039 0.00000 0.00617 0.00599 4.21322 R23 4.91432 0.00002 0.00000 -0.00275 -0.00287 4.91145 R24 5.57698 -0.00144 0.00000 0.03111 0.03015 5.60712 R25 4.63810 0.00019 0.00000 0.02739 0.02799 4.66609 R26 2.01260 -0.00009 0.00000 0.00059 0.00109 2.01369 R27 5.58945 -0.00207 0.00000 -0.04185 -0.04318 5.54627 R28 4.23035 0.00018 0.00000 -0.00351 -0.00272 4.22763 R29 4.95749 -0.00024 0.00000 -0.00042 0.00033 4.95782 R30 4.63204 0.00026 0.00000 -0.00362 -0.00450 4.62754 R31 2.03301 -0.00099 0.00000 0.00222 0.00295 2.03596 R32 2.03491 -0.00165 0.00000 -0.00984 -0.00975 2.02516 A1 2.13774 -0.00011 0.00000 0.00061 0.00067 2.13841 A2 1.85477 -0.00026 0.00000 -0.00259 -0.00275 1.85202 A3 2.29064 0.00037 0.00000 0.00192 0.00200 2.29263 A4 2.13815 -0.00003 0.00000 0.00113 0.00118 2.13933 A5 1.85257 0.00000 0.00000 -0.00250 -0.00262 1.84995 A6 2.29243 0.00002 0.00000 0.00141 0.00147 2.29390 A7 1.93145 -0.00010 0.00000 0.00212 0.00245 1.93390 A8 1.94700 -0.00009 0.00000 0.00094 0.00161 1.94861 A9 1.89623 -0.00014 0.00000 -0.00209 -0.00140 1.89482 A10 1.95907 0.00004 0.00000 0.00188 0.00008 1.95915 A11 1.85897 -0.00003 0.00000 0.00016 -0.00042 1.85855 A12 1.93164 0.00009 0.00000 -0.00028 0.00031 1.93195 A13 1.86593 0.00014 0.00000 -0.00082 -0.00034 1.86559 A14 1.93567 0.00012 0.00000 0.00329 0.00370 1.93937 A15 1.90071 -0.00042 0.00000 0.00072 0.00133 1.90205 A16 1.96330 0.00009 0.00000 -0.00117 -0.00279 1.96051 A17 1.86499 0.00006 0.00000 -0.00230 -0.00259 1.86240 A18 1.93322 0.00007 0.00000 0.00023 0.00077 1.93399 A19 1.86148 0.00006 0.00000 -0.00102 -0.00060 1.86088 A20 1.30023 0.00018 0.00000 -0.05374 -0.05409 1.24615 A21 2.08300 0.00004 0.00000 0.00515 0.00527 2.08827 A22 2.09777 -0.00003 0.00000 -0.00174 -0.00164 2.09612 A23 2.07258 0.00005 0.00000 -0.00211 -0.00239 2.07020 A24 2.08585 -0.00042 0.00000 -0.00200 -0.00191 2.08394 A25 2.07525 0.00056 0.00000 0.00280 0.00238 2.07763 A26 2.09245 -0.00009 0.00000 0.00318 0.00336 2.09581 A27 2.10735 -0.00033 0.00000 -0.00728 -0.00726 2.10010 A28 1.88127 0.00073 0.00000 0.00819 0.00799 1.88926 A29 1.63560 -0.00003 0.00000 0.00572 0.00604 1.64163 A30 1.45442 -0.00002 0.00000 0.02622 0.02676 1.48118 A31 1.94630 0.00030 0.00000 -0.04185 -0.04153 1.90477 A32 1.46296 0.00001 0.00000 0.07084 0.07033 1.53329 A33 1.00238 -0.00007 0.00000 -0.04950 -0.04853 0.95385 A34 1.25496 -0.00050 0.00000 -0.02742 -0.02762 1.22734 A35 1.58547 -0.00070 0.00000 -0.02417 -0.02433 1.56114 A36 0.70811 -0.00018 0.00000 -0.02145 -0.02118 0.68693 A37 2.22080 -0.00044 0.00000 -0.00139 -0.00103 2.21977 A38 1.32610 0.00029 0.00000 -0.00938 -0.00855 1.31755 A39 2.11679 -0.00011 0.00000 0.05100 0.05072 2.16751 A40 2.30610 -0.00037 0.00000 -0.01658 -0.01863 2.28747 A41 1.07570 -0.00042 0.00000 -0.00947 -0.00947 1.06623 A42 1.49757 -0.00064 0.00000 -0.00824 -0.00808 1.48949 A43 1.89154 -0.00038 0.00000 -0.00271 -0.00289 1.88865 A44 2.11406 -0.00047 0.00000 -0.03406 -0.03423 2.07983 A45 1.90808 -0.00017 0.00000 0.01324 0.01335 1.92143 A46 1.67225 -0.00014 0.00000 -0.04686 -0.04617 1.62608 A47 1.51552 0.00005 0.00000 -0.05821 -0.05743 1.45810 A48 2.20397 0.00075 0.00000 0.04335 0.04342 2.24738 A49 2.28634 -0.00011 0.00000 0.02019 0.01803 2.30437 A50 2.15378 0.00038 0.00000 -0.00237 -0.00348 2.15030 A51 1.29442 0.00008 0.00000 0.00310 0.00235 1.29677 A52 1.07181 -0.00030 0.00000 0.00386 0.00381 1.07562 A53 1.48949 -0.00065 0.00000 0.00141 0.00131 1.49081 A54 2.08629 -0.00018 0.00000 0.01520 0.01492 2.10120 A55 1.65120 -0.00011 0.00000 -0.01279 -0.01312 1.63809 A56 1.44005 0.00007 0.00000 0.00800 0.00788 1.44792 A57 1.47091 -0.00016 0.00000 -0.03211 -0.03274 1.43817 A58 2.04445 -0.00001 0.00000 -0.01490 -0.01449 2.02997 A59 1.71653 -0.00018 0.00000 0.00679 0.00686 1.72339 A60 2.16564 -0.00051 0.00000 -0.00006 -0.00089 2.16475 A61 1.44173 0.00014 0.00000 0.02479 0.02510 1.46683 A62 2.07744 0.00026 0.00000 0.00420 0.00412 2.08156 A63 0.81446 -0.00070 0.00000 -0.00069 -0.00022 0.81424 A64 1.45230 0.00026 0.00000 -0.02510 -0.02451 1.42779 A65 2.16245 -0.00023 0.00000 0.00225 0.00150 2.16395 A66 2.10625 -0.00028 0.00000 -0.01257 -0.01269 2.09357 A67 1.42396 0.00030 0.00000 0.02493 0.02477 1.44872 A68 1.63513 -0.00010 0.00000 -0.00162 -0.00170 1.63343 A69 1.44447 0.00011 0.00000 -0.00406 -0.00437 1.44009 A70 2.03308 -0.00015 0.00000 -0.00010 -0.00004 2.03304 A71 1.45803 -0.00022 0.00000 -0.00826 -0.00799 1.45005 A72 1.70058 -0.00020 0.00000 0.01403 0.01380 1.71438 A73 2.14656 -0.00025 0.00000 0.01550 0.01542 2.16198 A74 2.07690 0.00043 0.00000 0.00578 0.00577 2.08266 A75 0.81178 -0.00028 0.00000 0.00354 0.00388 0.81566 A76 2.18081 -0.00021 0.00000 -0.00404 -0.00436 2.17646 A77 1.44236 0.00009 0.00000 0.00624 0.00629 1.44865 A78 3.57031 -0.00032 0.00000 0.06355 0.06307 3.63339 A79 3.39123 0.00043 0.00000 0.01272 0.01210 3.40332 D1 -2.99582 -0.00005 0.00000 -0.02541 -0.02582 -3.02164 D2 0.15508 0.00001 0.00000 -0.01940 -0.01968 0.13540 D3 -2.86712 0.00012 0.00000 0.02691 0.02690 -2.84022 D4 -0.10102 -0.00004 0.00000 0.02582 0.02631 -0.07472 D5 1.82425 -0.00009 0.00000 0.00726 0.00663 1.83088 D6 2.20639 -0.00034 0.00000 0.01794 0.01695 2.22334 D7 0.76118 0.00042 0.00000 0.00909 0.00912 0.77030 D8 0.28491 0.00020 0.00000 0.03367 0.03381 0.31872 D9 3.05101 0.00004 0.00000 0.03258 0.03321 3.08422 D10 -1.30691 -0.00002 0.00000 0.01402 0.01354 -1.29337 D11 -0.92476 -0.00026 0.00000 0.02470 0.02386 -0.90091 D12 -2.36997 0.00050 0.00000 0.01585 0.01603 -2.35395 D13 3.00252 -0.00006 0.00000 0.00206 0.00221 3.00473 D14 -0.14690 -0.00007 0.00000 0.00590 0.00607 -0.14083 D15 0.07917 0.00004 0.00000 0.01084 0.01090 0.09007 D16 2.84163 -0.00004 0.00000 0.03822 0.03744 2.87906 D17 -0.76618 -0.00044 0.00000 -0.00766 -0.00815 -0.77433 D18 -1.84311 -0.00009 0.00000 0.00530 0.00608 -1.83704 D19 -2.23118 0.00023 0.00000 0.01293 0.01342 -2.21776 D20 -3.07121 0.00003 0.00000 0.01516 0.01523 -3.05598 D21 -0.30876 -0.00004 0.00000 0.04253 0.04177 -0.26699 D22 2.36662 -0.00045 0.00000 -0.00335 -0.00382 2.36280 D23 1.28969 -0.00009 0.00000 0.00961 0.01040 1.30009 D24 0.90162 0.00022 0.00000 0.01724 0.01775 0.91937 D25 0.07583 -0.00015 0.00000 -0.09921 -0.09931 -0.02349 D26 2.12337 -0.00025 0.00000 -0.09965 -0.09950 2.02387 D27 -2.10014 -0.00039 0.00000 -0.10116 -0.10107 -2.20120 D28 -1.96823 0.00003 0.00000 -0.09866 -0.09887 -2.06710 D29 0.07932 -0.00007 0.00000 -0.09910 -0.09906 -0.01974 D30 2.13899 -0.00021 0.00000 -0.10061 -0.10062 2.03837 D31 2.25522 -0.00007 0.00000 -0.09742 -0.09759 2.15762 D32 -1.98042 -0.00018 0.00000 -0.09786 -0.09778 -2.07820 D33 0.07926 -0.00032 0.00000 -0.09937 -0.09935 -0.02009 D34 1.03677 0.00027 0.00000 -0.00751 -0.00809 1.02868 D35 3.10325 0.00003 0.00000 -0.00942 -0.00916 3.09410 D36 -1.15785 0.00022 0.00000 -0.01045 -0.00964 -1.16749 D37 0.50785 -0.00013 0.00000 0.07614 0.07620 0.58405 D38 -0.84112 -0.00014 0.00000 0.06644 0.06674 -0.77439 D39 -1.25311 0.00021 0.00000 0.06289 0.06336 -1.18974 D40 -1.66074 0.00017 0.00000 0.06341 0.06378 -1.59696 D41 -3.02248 -0.00003 0.00000 0.05845 0.05894 -2.96354 D42 2.69568 -0.00016 0.00000 0.07856 0.07862 2.77430 D43 1.34671 -0.00017 0.00000 0.06887 0.06915 1.41586 D44 0.93473 0.00018 0.00000 0.06531 0.06577 1.00050 D45 0.52709 0.00014 0.00000 0.06584 0.06620 0.59329 D46 -0.83465 -0.00006 0.00000 0.06087 0.06135 -0.77330 D47 -1.56976 -0.00007 0.00000 0.07814 0.07809 -1.49167 D48 -2.91873 -0.00008 0.00000 0.06845 0.06862 -2.85011 D49 2.95247 0.00027 0.00000 0.06489 0.06525 3.01772 D50 2.54484 0.00022 0.00000 0.06542 0.06567 2.61051 D51 1.18310 0.00003 0.00000 0.06045 0.06082 1.24392 D52 -0.62928 0.00053 0.00000 0.07044 0.07057 -0.55871 D53 1.15627 0.00022 0.00000 0.07385 0.07368 1.22995 D54 1.55426 -0.00006 0.00000 0.07879 0.07814 1.63240 D55 0.73458 0.00064 0.00000 0.07682 0.07654 0.81112 D56 2.92227 0.00028 0.00000 0.05792 0.05782 2.98009 D57 -2.80659 0.00026 0.00000 0.06681 0.06721 -2.73938 D58 -1.02104 -0.00005 0.00000 0.07022 0.07031 -0.95072 D59 -0.62305 -0.00033 0.00000 0.07515 0.07477 -0.54827 D60 -1.44272 0.00036 0.00000 0.07319 0.07317 -1.36955 D61 0.74497 0.00001 0.00000 0.05429 0.05445 0.79942 D62 1.45340 0.00012 0.00000 0.07000 0.07022 1.52363 D63 -3.04423 -0.00019 0.00000 0.07341 0.07333 -2.97090 D64 -2.64624 -0.00048 0.00000 0.07834 0.07779 -2.56845 D65 2.81727 0.00022 0.00000 0.07638 0.07619 2.89346 D66 -1.27823 -0.00014 0.00000 0.05748 0.05747 -1.22075 D67 -2.01792 -0.00025 0.00000 0.01183 0.01246 -2.00546 D68 1.78128 0.00036 0.00000 0.04823 0.04977 1.83105 D69 -0.42770 0.00003 0.00000 0.00691 0.00624 -0.42146 D70 -0.69495 0.00012 0.00000 0.00818 0.00722 -0.68773 D71 0.74585 -0.00008 0.00000 0.02036 0.02065 0.76651 D72 0.01237 -0.00005 0.00000 -0.00739 -0.00747 0.00490 D73 -2.86992 -0.00025 0.00000 -0.02495 -0.02495 -2.89487 D74 2.89459 0.00021 0.00000 -0.00215 -0.00238 2.89221 D75 0.01230 0.00001 0.00000 -0.01970 -0.01987 -0.00757 D76 -2.78804 -0.00012 0.00000 0.00026 -0.00016 -2.78821 D77 1.74695 0.00016 0.00000 0.00742 0.00736 1.75431 D78 1.72051 0.00028 0.00000 -0.02322 -0.02285 1.69766 D79 2.11460 -0.00006 0.00000 0.02672 0.02661 2.14121 D80 -0.06415 0.00007 0.00000 0.00862 0.00873 -0.05542 D81 0.61517 -0.00040 0.00000 -0.00607 -0.00633 0.60885 D82 -1.13302 -0.00011 0.00000 0.00108 0.00119 -1.13183 D83 -1.15946 0.00001 0.00000 -0.02956 -0.02901 -1.18847 D84 -0.76537 -0.00033 0.00000 0.02038 0.02044 -0.74493 D85 -2.94412 -0.00021 0.00000 0.00228 0.00256 -2.94155 D86 -0.59296 0.00012 0.00000 -0.01427 -0.01400 -0.60696 D87 0.73712 0.00041 0.00000 0.01347 0.01361 0.75073 D88 1.13126 -0.00018 0.00000 -0.01029 -0.01047 1.12078 D89 1.18987 -0.00013 0.00000 -0.01836 -0.01891 1.17096 D90 2.94694 0.00015 0.00000 0.00528 0.00517 2.95211 D91 2.80894 -0.00003 0.00000 -0.03110 -0.03081 2.77813 D92 -2.14416 0.00026 0.00000 -0.00337 -0.00320 -2.14736 D93 -1.75003 -0.00033 0.00000 -0.02713 -0.02728 -1.77731 D94 -1.69141 -0.00028 0.00000 -0.03520 -0.03572 -1.72714 D95 0.06565 0.00000 0.00000 -0.01156 -0.01163 0.05402 D96 0.01332 -0.00002 0.00000 -0.02240 -0.02276 -0.00944 D97 -2.72436 0.00042 0.00000 -0.02937 -0.02957 -2.75392 D98 1.79737 -0.00038 0.00000 -0.09737 -0.09840 1.69897 D99 -2.66689 0.00042 0.00000 0.03851 0.03917 -2.62772 D100 0.87861 0.00085 0.00000 0.03153 0.03237 0.91098 D101 -0.88285 0.00006 0.00000 -0.03647 -0.03647 -0.91931 D102 2.74783 -0.00013 0.00000 -0.02500 -0.02492 2.72291 D103 0.01015 0.00030 0.00000 -0.03198 -0.03173 -0.02158 D104 -1.75131 -0.00049 0.00000 -0.09997 -0.10056 -1.85187 D105 -1.68359 -0.00053 0.00000 -0.06010 -0.05961 -1.74320 D106 1.86191 -0.00009 0.00000 -0.06708 -0.06641 1.79550 D107 0.10045 -0.00089 0.00000 -0.13508 -0.13525 -0.03479 D108 -3.09162 -0.00026 0.00000 0.03871 0.03935 -3.05228 D109 -0.98368 -0.00050 0.00000 0.05275 0.05299 -0.93070 D110 -0.37824 0.00013 0.00000 -0.02433 -0.02344 -0.40168 D111 1.72970 -0.00011 0.00000 -0.01029 -0.00980 1.71991 D112 -1.12819 0.00016 0.00000 -0.01102 -0.01040 -1.13858 D113 0.97976 -0.00008 0.00000 0.00303 0.00324 0.98300 D114 2.60414 -0.00047 0.00000 0.00614 0.00614 2.61028 D115 0.46785 -0.00017 0.00000 0.02281 0.02291 0.49076 D116 -2.14351 -0.00057 0.00000 -0.02341 -0.02350 -2.16700 D117 -1.64520 -0.00049 0.00000 0.02291 0.02285 -1.62235 D118 -0.49127 0.00013 0.00000 -0.00114 -0.00058 -0.49185 D119 -2.62756 0.00044 0.00000 0.01553 0.01619 -2.61137 D120 1.04427 0.00004 0.00000 -0.03069 -0.03022 1.01405 D121 1.54257 0.00012 0.00000 0.01563 0.01613 1.55870 D122 -0.04773 -0.00010 0.00000 0.00701 0.00751 -0.04022 D123 -2.18402 0.00020 0.00000 0.02368 0.02427 -2.15975 D124 1.48781 -0.00020 0.00000 -0.02254 -0.02213 1.46568 D125 1.98611 -0.00012 0.00000 0.02378 0.02421 2.01032 D126 1.16750 -0.00006 0.00000 -0.02147 -0.02178 1.14572 D127 -0.96879 0.00024 0.00000 -0.00480 -0.00502 -0.97381 D128 2.70304 -0.00016 0.00000 -0.05103 -0.05142 2.65162 D129 -3.08184 -0.00008 0.00000 -0.00471 -0.00508 -3.08692 D130 1.18802 -0.00015 0.00000 -0.02456 -0.02491 1.16311 D131 -0.94826 0.00015 0.00000 -0.00789 -0.00815 -0.95641 D132 2.72356 -0.00024 0.00000 -0.05411 -0.05455 2.66901 D133 -3.06132 -0.00016 0.00000 -0.00779 -0.00820 -3.06952 D134 -2.62061 0.00017 0.00000 0.02350 0.02385 -2.59676 D135 -0.51162 -0.00001 0.00000 0.04108 0.04078 -0.47083 D136 2.17747 -0.00010 0.00000 -0.01764 -0.01772 2.15975 D137 1.58545 0.00036 0.00000 0.06417 0.06419 1.64963 D138 0.04195 -0.00052 0.00000 -0.03373 -0.03358 0.00837 D139 2.15094 -0.00070 0.00000 -0.01615 -0.01665 2.13430 D140 -1.44315 -0.00079 0.00000 -0.07487 -0.07515 -1.51830 D141 -2.03518 -0.00033 0.00000 0.00694 0.00676 -2.02842 D142 -1.11876 -0.00002 0.00000 -0.03894 -0.03823 -1.15699 D143 0.99023 -0.00019 0.00000 -0.02136 -0.02130 0.96894 D144 -2.60386 -0.00028 0.00000 -0.08008 -0.07980 -2.68366 D145 3.08730 0.00017 0.00000 0.00173 0.00211 3.08940 D146 -1.13724 0.00000 0.00000 -0.03952 -0.03873 -1.17597 D147 0.97176 -0.00017 0.00000 -0.02194 -0.02180 0.94995 D148 -2.62234 -0.00026 0.00000 -0.08066 -0.08031 -2.70265 D149 3.06882 0.00019 0.00000 0.00115 0.00160 3.07042 D150 3.03658 0.00002 0.00000 0.04156 0.04135 3.07793 D151 0.91420 0.00035 0.00000 0.05251 0.05248 0.96668 D152 1.13652 0.00012 0.00000 0.00140 0.00118 1.13770 D153 -0.98586 0.00045 0.00000 0.01235 0.01230 -0.97356 Item Value Threshold Converged? Maximum Force 0.003289 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.192955 0.001800 NO RMS Displacement 0.036976 0.001200 NO Predicted change in Energy=-8.423050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787713 -0.474814 2.815995 2 6 0 1.932507 1.814443 2.917738 3 8 0 1.375794 0.671873 3.493419 4 8 0 1.615462 2.915218 3.242245 5 8 0 1.344891 -1.553414 3.055554 6 6 0 5.674877 1.276019 2.225859 7 6 0 5.574822 -0.282847 2.125431 8 1 0 5.580269 1.745207 1.255942 9 1 0 6.660200 1.535642 2.598724 10 1 0 5.405894 -0.597575 1.104324 11 1 0 6.520007 -0.717728 2.433592 12 6 0 4.236520 -0.246574 4.243395 13 1 0 3.747681 -0.795175 5.024200 14 6 0 4.311658 1.144180 4.320058 15 1 0 3.882555 1.648848 5.163236 16 6 0 2.819455 -0.033808 1.851994 17 1 0 3.093371 -0.657101 1.037457 18 6 0 2.912170 1.331500 1.917564 19 1 0 3.285560 2.010773 1.186355 20 6 0 4.513346 -0.853087 3.047970 21 1 0 4.281640 -1.897599 2.921217 22 6 0 4.667865 1.854545 3.201647 23 1 0 4.559091 2.920677 3.200243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296087 0.000000 3 O 1.394085 1.395279 0.000000 4 O 3.421064 1.190601 2.270050 0.000000 5 O 1.190318 3.421512 2.268167 4.480707 0.000000 6 C 4.303920 3.843687 4.522590 4.494315 5.238595 7 C 3.854339 4.277012 4.518265 5.210704 4.513512 8 H 4.663233 4.009055 4.882208 4.586286 5.661973 9 H 5.275441 4.746639 5.428768 5.269415 6.164696 10 H 4.004513 4.601165 4.853965 5.592656 4.605722 11 H 4.753930 5.262266 5.432969 6.156849 5.278924 12 C 2.843628 3.363575 3.096734 4.227195 3.388262 13 H 2.969895 3.813417 3.181410 4.635595 3.197483 14 C 3.354646 2.841851 3.086374 3.401137 4.204485 15 H 3.795767 2.978653 3.166484 3.230110 4.597450 16 C 1.479283 2.310523 2.297046 3.475508 2.435591 17 H 2.213859 3.315357 3.278413 4.450480 2.816607 18 C 2.309622 1.480987 2.297581 2.438114 3.474783 19 H 3.328276 2.206124 3.280610 2.798917 4.468057 20 C 2.761518 3.713948 3.516840 4.757689 3.244939 21 H 2.873162 4.392914 3.920911 5.511332 2.959900 22 C 3.724234 2.750344 3.510209 3.231693 4.762109 23 H 4.399722 2.864003 3.908510 2.943934 5.510854 6 7 8 9 10 6 C 0.000000 7 C 1.565299 0.000000 8 H 1.081585 2.206592 0.000000 9 H 1.085032 2.170013 1.735866 0.000000 10 H 2.200125 1.081781 2.354151 2.890870 0.000000 11 H 2.175414 1.085108 2.887216 2.263758 1.738573 12 C 2.908198 2.505622 3.833762 3.428624 3.368145 13 H 3.979277 3.464647 4.900172 4.449540 4.260767 14 C 2.502283 2.906609 3.370373 2.938007 3.817330 15 H 3.461157 3.977873 4.261274 3.782175 4.882801 16 C 3.163678 2.780078 3.338003 4.215697 2.750729 17 H 3.437067 2.735206 3.464604 4.468551 2.314255 18 C 2.780409 3.120744 2.779865 3.814889 3.255971 19 H 2.707263 3.373912 2.311073 3.689002 3.362444 20 C 2.560882 1.517558 3.331789 3.242966 2.153993 21 H 3.535037 2.216533 4.210655 4.189116 2.501022 22 C 1.516881 2.559151 2.151790 2.105853 3.310036 23 H 2.213437 3.528385 2.490951 2.587432 4.181872 11 12 13 14 15 11 H 0.000000 12 C 2.951557 0.000000 13 H 3.795134 1.072186 0.000000 14 C 3.449966 1.394891 2.138921 0.000000 15 H 4.473007 2.136358 2.451688 1.072273 0.000000 16 C 3.807898 2.787856 3.391781 3.115392 3.863397 17 H 3.700635 3.428317 4.042437 3.937550 4.791896 18 C 4.181161 3.107042 3.856425 2.786689 3.402461 19 H 4.411573 3.917326 4.776606 3.409393 4.037695 20 C 2.102967 1.368770 2.120161 2.376544 3.336454 21 H 2.576851 2.115673 2.433718 3.348145 4.214642 22 C 3.261430 2.384533 3.345064 1.371985 2.122935 23 H 4.203682 3.350180 4.218147 2.114510 2.434870 16 17 18 19 20 16 C 0.000000 17 H 1.061600 0.000000 18 C 1.370022 2.182191 0.000000 19 H 2.200146 2.678929 1.065598 0.000000 20 C 2.229539 2.469190 2.934962 3.629706 0.000000 21 H 2.599027 2.549386 3.648267 4.390592 1.077386 22 C 2.967163 3.670301 2.237165 2.448791 2.716387 23 H 3.684168 4.430178 2.623566 2.550599 3.777112 21 22 23 21 H 0.000000 22 C 3.782379 0.000000 23 H 4.834317 1.071668 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 -1.465448 -1.135086 -0.222124 2 6 0 -1.433574 1.160779 -0.223394 3 8 0 -1.995147 0.020014 0.351144 4 8 0 -1.830760 2.258416 0.011057 5 8 0 -1.882207 -2.221969 0.026581 6 6 0 2.380208 0.776162 -0.508116 7 6 0 2.360250 -0.788718 -0.538345 8 1 0 2.364853 1.194712 -1.505315 9 1 0 3.309596 1.101053 -0.052070 10 1 0 2.311075 -1.158324 -1.553837 11 1 0 3.287204 -1.161715 -0.115158 12 6 0 0.811491 -0.720504 1.430114 13 1 0 0.269974 -1.255818 2.184952 14 6 0 0.816585 0.674320 1.442815 15 1 0 0.281296 1.195696 2.211841 16 6 0 -0.360863 -0.688819 -1.099060 17 1 0 0.022537 -1.334878 -1.849131 18 6 0 -0.336035 0.680969 -1.094320 19 1 0 0.079871 1.343258 -1.818125 20 6 0 1.236105 -1.367307 0.301009 21 1 0 1.065197 -2.426723 0.205158 22 6 0 1.253751 1.348858 0.330957 23 1 0 1.098497 2.407118 0.264219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2336760 0.9000654 0.6759955 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3380413314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610035752 A.U. after 13 cycles Convg = 0.5425D-08 -V/T = 2.0019 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 0.000041087 0.003588465 0.000762036 2 6 -0.000751223 -0.004105107 -0.000815290 3 8 -0.000333125 0.000330265 0.000647845 4 8 -0.000377059 0.002013692 0.000712985 5 8 -0.001275563 -0.002555260 -0.000041541 6 6 0.001081807 -0.002276260 0.000566924 7 6 0.000004420 0.002235367 -0.000357226 8 1 -0.000566289 -0.001168476 -0.000555278 9 1 -0.000019208 0.000028026 0.000355266 10 1 -0.000262240 0.000065125 0.000176307 11 1 0.000286318 0.000884337 -0.000137887 12 6 -0.000678957 -0.000297694 -0.000196564 13 1 -0.000064742 0.000185928 -0.000073812 14 6 0.000326374 0.002710091 -0.000109648 15 1 -0.000392932 0.000236049 -0.000352469 16 6 0.001419152 0.003626307 0.001333975 17 1 0.001798219 -0.001528610 -0.001931017 18 6 -0.001684706 0.003839897 0.002538053 19 1 -0.000045961 -0.003012820 -0.002005033 20 6 0.000057663 -0.005672488 -0.002972914 21 1 0.000901004 0.002139915 0.000943594 22 6 0.001322972 -0.002934702 0.001245959 23 1 -0.000787010 0.001667952 0.000265736 ------------------------------------------------------------------- Cartesian Forces: Max 0.005672488 RMS 0.001678656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002781608 RMS 0.000487904 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02827 -0.00092 0.00264 0.00420 0.00529 Eigenvalues --- 0.00725 0.00864 0.00972 0.01098 0.01199 Eigenvalues --- 0.01209 0.01294 0.01477 0.01586 0.01755 Eigenvalues --- 0.01941 0.02163 0.02442 0.02688 0.02903 Eigenvalues --- 0.03053 0.03192 0.03435 0.03461 0.03650 Eigenvalues --- 0.03918 0.04251 0.04544 0.05074 0.05777 Eigenvalues --- 0.07099 0.07307 0.08476 0.09444 0.11397 Eigenvalues --- 0.12189 0.12567 0.12851 0.13199 0.16202 Eigenvalues --- 0.18558 0.19556 0.21000 0.23863 0.24488 Eigenvalues --- 0.25838 0.26468 0.26799 0.27596 0.28191 Eigenvalues --- 0.28615 0.30317 0.32871 0.35341 0.37686 Eigenvalues --- 0.39630 0.40388 0.40458 0.40585 0.40764 Eigenvalues --- 0.52921 0.63566 0.66872 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R24 R27 1 0.37381 0.32289 0.26665 0.22663 0.22531 R23 R30 R25 D76 D91 1 0.21710 0.20673 0.20495 -0.13003 0.11813 RFO step: Lambda0=1.232495303D-05 Lambda=-1.50276028D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.03440826 RMS(Int)= 0.00114038 Iteration 2 RMS(Cart)= 0.00088472 RMS(Int)= 0.00069102 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00069102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63444 -0.00015 0.00000 -0.00438 -0.00407 2.63037 R2 2.24937 0.00278 0.00000 0.00394 0.00394 2.25331 R3 2.79544 0.00146 0.00000 0.00741 0.00741 2.80285 R4 2.63669 -0.00039 0.00000 0.00017 0.00035 2.63704 R5 2.24991 0.00216 0.00000 0.00390 0.00390 2.25381 R6 2.79866 0.00058 0.00000 -0.00502 -0.00520 2.79346 R7 2.95799 -0.00171 0.00000 -0.00463 -0.00400 2.95399 R8 2.04390 0.00024 0.00000 0.00547 0.00695 2.05085 R9 2.05041 0.00011 0.00000 0.00034 0.00034 2.05075 R10 2.86649 0.00078 0.00000 -0.00696 -0.00633 2.86016 R11 2.04427 -0.00014 0.00000 0.00023 0.00023 2.04450 R12 2.05056 -0.00014 0.00000 -0.00026 -0.00026 2.05030 R13 2.86777 0.00063 0.00000 0.00642 0.00752 2.87529 R14 6.30791 -0.00082 0.00000 0.17753 0.17584 6.48375 R15 2.02614 -0.00012 0.00000 0.00021 0.00021 2.02634 R16 2.63596 0.00111 0.00000 0.00468 0.00518 2.64114 R17 2.58660 0.00069 0.00000 0.00836 0.00842 2.59502 R18 2.02630 -0.00001 0.00000 -0.00018 -0.00018 2.02612 R19 2.59268 -0.00164 0.00000 -0.00674 -0.00629 2.58639 R20 2.00613 0.00243 0.00000 0.02008 0.02083 2.02696 R21 2.58897 -0.00078 0.00000 0.00189 0.00292 2.59189 R22 4.21322 0.00012 0.00000 -0.03702 -0.03672 4.17650 R23 4.91145 -0.00012 0.00000 0.01005 0.01006 4.92151 R24 5.60712 -0.00067 0.00000 -0.02263 -0.02366 5.58346 R25 4.66609 0.00009 0.00000 -0.09840 -0.09832 4.56777 R26 2.01369 -0.00058 0.00000 -0.00306 -0.00152 2.01217 R27 5.54627 0.00049 0.00000 0.01175 0.01106 5.55733 R28 4.22763 0.00042 0.00000 0.01890 0.01850 4.24613 R29 4.95782 0.00055 0.00000 -0.02590 -0.02665 4.93117 R30 4.62754 0.00042 0.00000 0.07684 0.07709 4.70463 R31 2.03596 -0.00212 0.00000 -0.01294 -0.01271 2.02326 R32 2.02516 0.00142 0.00000 0.01266 0.01370 2.03886 A1 2.13841 0.00004 0.00000 0.00478 0.00477 2.14317 A2 1.85202 0.00056 0.00000 -0.00290 -0.00292 1.84910 A3 2.29263 -0.00060 0.00000 -0.00173 -0.00174 2.29089 A4 2.13933 -0.00035 0.00000 -0.00320 -0.00309 2.13624 A5 1.84995 0.00081 0.00000 0.00210 0.00181 1.85176 A6 2.29390 -0.00046 0.00000 0.00105 0.00116 2.29505 A7 1.93390 -0.00082 0.00000 0.00025 0.00049 1.93439 A8 1.94861 -0.00043 0.00000 -0.01135 -0.01093 1.93768 A9 1.89482 0.00003 0.00000 0.00597 0.00673 1.90156 A10 1.95915 0.00037 0.00000 0.00004 -0.00145 1.95769 A11 1.85855 0.00016 0.00000 0.00169 0.00120 1.85975 A12 1.93195 -0.00001 0.00000 0.01432 0.01515 1.94710 A13 1.86559 -0.00012 0.00000 -0.01072 -0.01065 1.85494 A14 1.93937 0.00011 0.00000 -0.00173 -0.00189 1.93748 A15 1.90205 -0.00061 0.00000 -0.00261 -0.00232 1.89972 A16 1.96051 0.00017 0.00000 0.00267 0.00239 1.96290 A17 1.86240 0.00010 0.00000 -0.00036 -0.00040 1.86200 A18 1.93399 -0.00022 0.00000 -0.00709 -0.00696 1.92703 A19 1.86088 0.00045 0.00000 0.00951 0.00956 1.87044 A20 1.24615 0.00013 0.00000 -0.05424 -0.05427 1.19188 A21 2.08827 -0.00011 0.00000 -0.00445 -0.00424 2.08403 A22 2.09612 0.00005 0.00000 -0.00494 -0.00474 2.09138 A23 2.07020 0.00007 0.00000 0.00652 0.00604 2.07624 A24 2.08394 0.00042 0.00000 0.00322 0.00318 2.08711 A25 2.07763 -0.00024 0.00000 -0.00712 -0.00718 2.07045 A26 2.09581 -0.00021 0.00000 0.00250 0.00253 2.09834 A27 2.10010 0.00021 0.00000 -0.00372 -0.00316 2.09694 A28 1.88926 -0.00046 0.00000 -0.00044 -0.00081 1.88845 A29 1.64163 0.00038 0.00000 0.03475 0.03496 1.67659 A30 1.48118 0.00052 0.00000 0.04229 0.04240 1.52358 A31 1.90477 -0.00004 0.00000 -0.00710 -0.00740 1.89737 A32 1.53329 -0.00040 0.00000 0.02330 0.02290 1.55619 A33 0.95385 0.00057 0.00000 -0.00931 -0.00848 0.94536 A34 1.22734 -0.00005 0.00000 -0.01883 -0.01862 1.20871 A35 1.56114 -0.00045 0.00000 -0.01958 -0.01944 1.54169 A36 0.68693 0.00025 0.00000 -0.01175 -0.01172 0.67521 A37 2.21977 0.00018 0.00000 -0.00023 -0.00047 2.21930 A38 1.31755 -0.00020 0.00000 -0.04418 -0.04380 1.27375 A39 2.16751 -0.00020 0.00000 0.00689 0.00657 2.17408 A40 2.28747 0.00000 0.00000 0.01818 0.01699 2.30446 A41 1.06623 0.00017 0.00000 0.00767 0.00789 1.07412 A42 1.48949 -0.00032 0.00000 0.00205 0.00214 1.49163 A43 1.88865 -0.00011 0.00000 -0.00171 -0.00142 1.88723 A44 2.07983 0.00101 0.00000 0.06500 0.06634 2.14617 A45 1.92143 0.00015 0.00000 0.03461 0.03436 1.95579 A46 1.62608 0.00037 0.00000 0.00129 0.00137 1.62745 A47 1.45810 0.00028 0.00000 -0.01991 -0.02010 1.43800 A48 2.24738 -0.00091 0.00000 -0.06431 -0.06623 2.18115 A49 2.30437 0.00001 0.00000 -0.01676 -0.01791 2.28646 A50 2.15030 -0.00074 0.00000 -0.06709 -0.07050 2.07980 A51 1.29677 0.00028 0.00000 0.06617 0.06872 1.36550 A52 1.07562 -0.00005 0.00000 -0.00240 -0.00223 1.07339 A53 1.49081 0.00023 0.00000 0.00448 0.00479 1.49560 A54 2.10120 -0.00042 0.00000 -0.00298 -0.00339 2.09781 A55 1.63809 0.00002 0.00000 0.00327 0.00295 1.64104 A56 1.44792 -0.00008 0.00000 0.01298 0.01351 1.46143 A57 1.43817 0.00002 0.00000 -0.01624 -0.01670 1.42148 A58 2.02997 0.00047 0.00000 0.00941 0.00962 2.03959 A59 1.72339 -0.00056 0.00000 -0.01882 -0.01889 1.70450 A60 2.16475 0.00002 0.00000 -0.00611 -0.00644 2.15831 A61 1.46683 -0.00046 0.00000 0.00207 0.00232 1.46915 A62 2.08156 -0.00002 0.00000 -0.01123 -0.01112 2.07043 A63 0.81424 0.00028 0.00000 0.00717 0.00738 0.82162 A64 1.42779 0.00020 0.00000 0.00923 0.00909 1.43688 A65 2.16395 0.00024 0.00000 0.02560 0.02566 2.18961 A66 2.09357 0.00020 0.00000 -0.00012 0.00003 2.09359 A67 1.44872 -0.00008 0.00000 0.02982 0.02963 1.47836 A68 1.63343 0.00007 0.00000 0.01797 0.01777 1.65120 A69 1.44009 -0.00009 0.00000 -0.01969 -0.01886 1.42124 A70 2.03304 0.00033 0.00000 0.01609 0.01669 2.04973 A71 1.45005 0.00027 0.00000 -0.01940 -0.01944 1.43061 A72 1.71438 0.00003 0.00000 -0.00336 -0.00338 1.71099 A73 2.16198 -0.00013 0.00000 -0.00674 -0.00905 2.15294 A74 2.08266 -0.00042 0.00000 -0.00970 -0.01051 2.07215 A75 0.81566 -0.00040 0.00000 -0.01431 -0.01463 0.80103 A76 2.17646 -0.00039 0.00000 -0.02518 -0.02583 2.15063 A77 1.44865 0.00009 0.00000 0.01769 0.01923 1.46789 A78 3.63339 -0.00019 0.00000 0.01958 0.01974 3.65313 A79 3.40332 -0.00007 0.00000 0.00066 0.00129 3.40462 D1 -3.02164 0.00026 0.00000 0.02635 0.02632 -2.99532 D2 0.13540 0.00013 0.00000 0.01717 0.01714 0.15254 D3 -2.84022 -0.00008 0.00000 -0.00050 -0.00046 -2.84069 D4 -0.07472 -0.00022 0.00000 -0.01103 -0.01101 -0.08572 D5 1.83088 0.00036 0.00000 0.02664 0.02635 1.85723 D6 2.22334 -0.00011 0.00000 0.02358 0.02338 2.24672 D7 0.77030 0.00004 0.00000 0.00524 0.00538 0.77567 D8 0.31872 -0.00023 0.00000 -0.01090 -0.01081 0.30791 D9 3.08422 -0.00037 0.00000 -0.02142 -0.02135 3.06288 D10 -1.29337 0.00021 0.00000 0.01624 0.01601 -1.27735 D11 -0.90091 -0.00026 0.00000 0.01319 0.01304 -0.88787 D12 -2.35395 -0.00011 0.00000 -0.00515 -0.00497 -2.35891 D13 3.00473 0.00000 0.00000 -0.00555 -0.00561 2.99912 D14 -0.14083 -0.00006 0.00000 -0.01700 -0.01698 -0.15781 D15 0.09007 -0.00002 0.00000 0.00919 0.00912 0.09920 D16 2.87906 -0.00028 0.00000 -0.00964 -0.01135 2.86772 D17 -0.77433 0.00022 0.00000 0.02568 0.02593 -0.74840 D18 -1.83704 0.00015 0.00000 0.03261 0.03301 -1.80402 D19 -2.21776 -0.00011 0.00000 0.03405 0.03490 -2.18286 D20 -3.05598 -0.00009 0.00000 -0.00369 -0.00371 -3.05969 D21 -0.26699 -0.00035 0.00000 -0.02251 -0.02418 -0.29117 D22 2.36280 0.00015 0.00000 0.01281 0.01310 2.37590 D23 1.30009 0.00009 0.00000 0.01974 0.02018 1.32028 D24 0.91937 -0.00018 0.00000 0.02118 0.02207 0.94144 D25 -0.02349 -0.00005 0.00000 -0.08996 -0.09011 -0.11360 D26 2.02387 -0.00025 0.00000 -0.09302 -0.09311 1.93076 D27 -2.20120 0.00002 0.00000 -0.08130 -0.08129 -2.28250 D28 -2.06710 -0.00001 0.00000 -0.08913 -0.08935 -2.15645 D29 -0.01974 -0.00021 0.00000 -0.09219 -0.09235 -0.11209 D30 2.03837 0.00006 0.00000 -0.08047 -0.08053 1.95784 D31 2.15762 -0.00011 0.00000 -0.07975 -0.07964 2.07799 D32 -2.07820 -0.00030 0.00000 -0.08280 -0.08264 -2.16084 D33 -0.02009 -0.00004 0.00000 -0.07109 -0.07082 -0.09091 D34 1.02868 0.00037 0.00000 0.00626 0.00489 1.03357 D35 3.09410 0.00027 0.00000 0.00826 0.00773 3.10183 D36 -1.16749 0.00021 0.00000 0.00383 0.00356 -1.16393 D37 0.58405 0.00022 0.00000 0.05465 0.05444 0.63849 D38 -0.77439 -0.00001 0.00000 0.05916 0.05917 -0.71522 D39 -1.18974 0.00011 0.00000 0.04779 0.04766 -1.14208 D40 -1.59696 0.00038 0.00000 0.07467 0.07641 -1.52055 D41 -2.96354 0.00041 0.00000 0.06884 0.06876 -2.89478 D42 2.77430 -0.00007 0.00000 0.05077 0.05061 2.82491 D43 1.41586 -0.00030 0.00000 0.05528 0.05535 1.47120 D44 1.00050 -0.00018 0.00000 0.04391 0.04384 1.04434 D45 0.59329 0.00010 0.00000 0.07079 0.07258 0.66587 D46 -0.77330 0.00012 0.00000 0.06496 0.06494 -0.70836 D47 -1.49167 0.00005 0.00000 0.05414 0.05377 -1.43789 D48 -2.85011 -0.00018 0.00000 0.05865 0.05850 -2.79160 D49 3.01772 -0.00007 0.00000 0.04728 0.04700 3.06472 D50 2.61051 0.00021 0.00000 0.07416 0.07574 2.68625 D51 1.24392 0.00024 0.00000 0.06833 0.06810 1.31202 D52 -0.55871 0.00043 0.00000 0.05546 0.05516 -0.50355 D53 1.22995 -0.00030 0.00000 0.03474 0.03413 1.26407 D54 1.63240 0.00028 0.00000 0.05560 0.05513 1.68753 D55 0.81112 0.00000 0.00000 0.04851 0.04837 0.85949 D56 2.98009 0.00036 0.00000 0.07083 0.07057 3.05067 D57 -2.73938 0.00032 0.00000 0.06116 0.06117 -2.67821 D58 -0.95072 -0.00041 0.00000 0.04044 0.04014 -0.91059 D59 -0.54827 0.00018 0.00000 0.06131 0.06115 -0.48713 D60 -1.36955 -0.00011 0.00000 0.05422 0.05438 -1.31517 D61 0.79942 0.00025 0.00000 0.07654 0.07658 0.87601 D62 1.52363 0.00007 0.00000 0.05986 0.05986 1.58349 D63 -2.97090 -0.00066 0.00000 0.03914 0.03882 -2.93208 D64 -2.56845 -0.00008 0.00000 0.06001 0.05983 -2.50861 D65 2.89346 -0.00036 0.00000 0.05292 0.05307 2.94653 D66 -1.22075 0.00000 0.00000 0.07524 0.07527 -1.14548 D67 -2.00546 0.00011 0.00000 0.02637 0.02631 -1.97915 D68 1.83105 -0.00010 0.00000 0.04511 0.04554 1.87659 D69 -0.42146 -0.00036 0.00000 -0.02436 -0.02478 -0.44624 D70 -0.68773 -0.00007 0.00000 -0.01713 -0.01739 -0.70511 D71 0.76651 0.00000 0.00000 0.00856 0.00884 0.77534 D72 0.00490 -0.00019 0.00000 -0.02417 -0.02430 -0.01940 D73 -2.89487 -0.00002 0.00000 -0.01809 -0.01797 -2.91285 D74 2.89221 -0.00013 0.00000 -0.03736 -0.03749 2.85472 D75 -0.00757 0.00003 0.00000 -0.03128 -0.03117 -0.03873 D76 -2.78821 -0.00033 0.00000 -0.01365 -0.01380 -2.80200 D77 1.75431 0.00010 0.00000 -0.00507 -0.00482 1.74949 D78 1.69766 0.00012 0.00000 -0.02504 -0.02533 1.67233 D79 2.14121 -0.00016 0.00000 0.00357 0.00369 2.14490 D80 -0.05542 -0.00015 0.00000 -0.02479 -0.02479 -0.08021 D81 0.60885 -0.00036 0.00000 -0.00048 -0.00063 0.60821 D82 -1.13183 0.00007 0.00000 0.00810 0.00835 -1.12348 D83 -1.18847 0.00009 0.00000 -0.01188 -0.01216 -1.20064 D84 -0.74493 -0.00019 0.00000 0.01674 0.01686 -0.72807 D85 -2.94155 -0.00018 0.00000 -0.01162 -0.01162 -2.95317 D86 -0.60696 0.00009 0.00000 0.00165 0.00148 -0.60548 D87 0.75073 0.00012 0.00000 0.02494 0.02452 0.77526 D88 1.12078 0.00024 0.00000 0.02076 0.02038 1.14117 D89 1.17096 0.00002 0.00000 -0.03110 -0.03133 1.13963 D90 2.95211 -0.00028 0.00000 -0.01897 -0.01935 2.93276 D91 2.77813 0.00017 0.00000 0.00768 0.00777 2.78590 D92 -2.14736 0.00020 0.00000 0.03097 0.03081 -2.11655 D93 -1.77731 0.00032 0.00000 0.02678 0.02667 -1.75064 D94 -1.72714 0.00010 0.00000 -0.02507 -0.02504 -1.75217 D95 0.05402 -0.00021 0.00000 -0.01294 -0.01306 0.04096 D96 -0.00944 0.00016 0.00000 0.00111 0.00113 -0.00831 D97 -2.75392 -0.00009 0.00000 -0.01431 -0.01356 -2.76748 D98 1.69897 0.00045 0.00000 -0.03649 -0.03625 1.66271 D99 -2.62772 -0.00019 0.00000 0.01992 0.02075 -2.60697 D100 0.91098 -0.00044 0.00000 0.00451 0.00606 0.91705 D101 -0.91931 0.00011 0.00000 -0.01767 -0.01663 -0.93595 D102 2.72291 0.00000 0.00000 -0.01132 -0.01112 2.71178 D103 -0.02158 -0.00025 0.00000 -0.02674 -0.02581 -0.04739 D104 -1.85187 0.00029 0.00000 -0.04892 -0.04850 -1.90038 D105 -1.74320 -0.00015 0.00000 -0.06678 -0.06749 -1.81069 D106 1.79550 -0.00039 0.00000 -0.08219 -0.08218 1.71332 D107 -0.03479 0.00015 0.00000 -0.10438 -0.10488 -0.13967 D108 -3.05228 0.00054 0.00000 0.03568 0.03604 -3.01624 D109 -0.93070 0.00001 0.00000 0.03008 0.03000 -0.90069 D110 -0.40168 0.00058 0.00000 0.00230 0.00237 -0.39930 D111 1.71991 0.00005 0.00000 -0.00331 -0.00366 1.71624 D112 -1.13858 0.00026 0.00000 0.00710 0.00769 -1.13090 D113 0.98300 -0.00027 0.00000 0.00150 0.00165 0.98465 D114 2.61028 0.00014 0.00000 0.01951 0.01940 2.62969 D115 0.49076 -0.00003 0.00000 0.02188 0.02187 0.51263 D116 -2.16700 0.00010 0.00000 -0.03457 -0.03452 -2.20153 D117 -1.62235 0.00041 0.00000 0.05519 0.05463 -1.56772 D118 -0.49185 0.00005 0.00000 0.00424 0.00448 -0.48736 D119 -2.61137 -0.00011 0.00000 0.00662 0.00695 -2.60442 D120 1.01405 0.00002 0.00000 -0.04983 -0.04944 0.96461 D121 1.55870 0.00032 0.00000 0.03992 0.03971 1.59841 D122 -0.04022 0.00012 0.00000 0.02924 0.02903 -0.01120 D123 -2.15975 -0.00004 0.00000 0.03161 0.03149 -2.12825 D124 1.46568 0.00009 0.00000 -0.02484 -0.02490 1.44077 D125 2.01032 0.00039 0.00000 0.06492 0.06425 2.07458 D126 1.14572 -0.00041 0.00000 -0.02997 -0.03003 1.11568 D127 -0.97381 -0.00057 0.00000 -0.02759 -0.02756 -1.00137 D128 2.65162 -0.00045 0.00000 -0.08405 -0.08396 2.56766 D129 -3.08692 -0.00014 0.00000 0.00571 0.00520 -3.08172 D130 1.16311 -0.00031 0.00000 -0.02719 -0.02729 1.13582 D131 -0.95641 -0.00047 0.00000 -0.02482 -0.02483 -0.98123 D132 2.66901 -0.00034 0.00000 -0.08127 -0.08122 2.58779 D133 -3.06952 -0.00004 0.00000 0.00848 0.00793 -3.06159 D134 -2.59676 -0.00006 0.00000 0.01059 0.01110 -2.58566 D135 -0.47083 -0.00040 0.00000 0.01040 0.01057 -0.46026 D136 2.15975 0.00009 0.00000 -0.02188 -0.02220 2.13755 D137 1.64963 -0.00070 0.00000 0.00542 0.00610 1.65574 D138 0.00837 0.00109 0.00000 0.09566 0.09308 0.10145 D139 2.13430 0.00075 0.00000 0.09547 0.09255 2.22685 D140 -1.51830 0.00124 0.00000 0.06319 0.05978 -1.45852 D141 -2.02842 0.00045 0.00000 0.09049 0.08808 -1.94034 D142 -1.15699 0.00027 0.00000 -0.00941 -0.00893 -1.16592 D143 0.96894 -0.00007 0.00000 -0.00960 -0.00946 0.95947 D144 -2.68366 0.00042 0.00000 -0.04189 -0.04223 -2.72590 D145 3.08940 -0.00036 0.00000 -0.01459 -0.01393 3.07547 D146 -1.17597 0.00030 0.00000 -0.01378 -0.01357 -1.18955 D147 0.94995 -0.00004 0.00000 -0.01397 -0.01411 0.93585 D148 -2.70265 0.00045 0.00000 -0.04626 -0.04688 -2.74952 D149 3.07042 -0.00033 0.00000 -0.01896 -0.01857 3.05185 D150 3.07793 -0.00043 0.00000 0.03365 0.03366 3.11159 D151 0.96668 -0.00065 0.00000 0.03060 0.03048 0.99716 D152 1.13770 -0.00041 0.00000 -0.00567 -0.00539 1.13230 D153 -0.97356 -0.00063 0.00000 -0.00871 -0.00858 -0.98214 Item Value Threshold Converged? Maximum Force 0.002782 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.176328 0.001800 NO RMS Displacement 0.034486 0.001200 NO Predicted change in Energy=-9.555044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.775165 -0.451879 2.865878 2 6 0 1.924255 1.838042 2.885538 3 8 0 1.372575 0.716583 3.506262 4 8 0 1.604759 2.950224 3.174361 5 8 0 1.317208 -1.521640 3.126091 6 6 0 5.695301 1.287913 2.256840 7 6 0 5.570609 -0.261620 2.092715 8 1 0 5.656427 1.785816 1.293315 9 1 0 6.664667 1.519996 2.685964 10 1 0 5.356553 -0.526940 1.065927 11 1 0 6.523254 -0.718066 2.340283 12 6 0 4.253217 -0.265631 4.229784 13 1 0 3.773654 -0.828177 5.006558 14 6 0 4.299374 1.128293 4.320462 15 1 0 3.839914 1.619930 5.155180 16 6 0 2.816686 -0.044488 1.891628 17 1 0 3.089904 -0.701413 1.088932 18 6 0 2.908832 1.323857 1.910140 19 1 0 3.311049 1.919140 1.124235 20 6 0 4.528815 -0.863020 3.024411 21 1 0 4.323951 -1.907757 2.910952 22 6 0 4.663360 1.845769 3.213229 23 1 0 4.513821 2.914269 3.215472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294854 0.000000 3 O 1.391931 1.395464 0.000000 4 O 3.420308 1.192663 2.270071 0.000000 5 O 1.192402 3.422548 2.270955 4.481360 0.000000 6 C 4.331890 3.862472 4.535794 4.509729 5.274171 7 C 3.878063 4.281711 4.536351 5.216691 4.554880 8 H 4.748097 4.057956 4.938803 4.616297 5.755619 9 H 5.275215 4.755259 5.415219 5.280791 6.167705 10 H 4.008965 4.548055 4.834632 5.532823 4.642200 11 H 4.784502 5.289781 5.472405 6.192224 5.325987 12 C 2.834726 3.414162 3.128311 4.297671 3.378735 13 H 2.952638 3.876561 3.225268 4.726243 3.170359 14 C 3.314271 2.864252 3.065711 3.448758 4.164371 15 H 3.714363 2.978019 3.102053 3.269441 4.511176 16 C 1.483204 2.308292 2.296024 3.475985 2.440145 17 H 2.224487 3.321952 3.286855 4.459723 2.822276 18 C 2.313412 1.478235 2.297057 2.438018 3.479749 19 H 3.318734 2.243205 3.298163 2.859647 4.452168 20 C 2.788685 3.754831 3.562187 4.807642 3.280021 21 H 2.935630 4.448617 3.994017 5.573452 3.039058 22 C 3.706954 2.758648 3.491446 3.252134 4.748027 23 H 4.353551 2.823645 3.844712 2.909574 5.468419 6 7 8 9 10 6 C 0.000000 7 C 1.563182 0.000000 8 H 1.085265 2.199637 0.000000 9 H 1.085210 2.173262 1.739736 0.000000 10 H 2.196979 1.081900 2.343175 2.919869 0.000000 11 H 2.171732 1.084973 2.849027 2.269012 1.738305 12 C 2.895793 2.510498 3.847114 3.374453 3.360897 13 H 3.966297 3.469944 4.915889 4.388283 4.257333 14 C 2.496523 2.917320 3.381944 2.901659 3.801240 15 H 3.457321 3.989264 4.270976 3.753164 4.861197 16 C 3.192977 2.769779 3.431053 4.229130 2.713940 17 H 3.479873 2.711990 3.579821 4.501566 2.273470 18 C 2.808185 3.103567 2.853622 3.840140 3.182686 19 H 2.714019 3.286225 2.355240 3.720896 3.189168 20 C 2.564443 1.521536 3.359247 3.217946 2.152618 21 H 3.538470 2.221133 4.246731 4.156809 2.525281 22 C 1.513534 2.553378 2.162370 2.095081 3.274320 23 H 2.227084 3.530391 2.504724 2.617349 4.143991 11 12 13 14 15 11 H 0.000000 12 C 2.987973 0.000000 13 H 3.831638 1.072295 0.000000 14 C 3.503683 1.397633 2.138898 0.000000 15 H 4.537641 2.140682 2.453510 1.072178 0.000000 16 C 3.793896 2.753089 3.351529 3.077826 3.803690 17 H 3.654319 3.377596 3.978866 3.905564 4.741890 18 C 4.173550 3.116824 3.868717 2.789535 3.388932 19 H 4.330345 3.912204 4.778513 3.437745 4.076487 20 C 2.113487 1.373227 2.121412 2.386990 3.343621 21 H 2.564754 2.107344 2.420719 3.347375 4.208970 22 C 3.285497 2.378993 3.340298 1.368657 2.121377 23 H 4.242362 3.347911 4.214468 2.111090 2.427330 16 17 18 19 20 16 C 0.000000 17 H 1.072623 0.000000 18 C 1.371569 2.192918 0.000000 19 H 2.165439 2.630105 1.064795 0.000000 20 C 2.210109 2.417160 2.940813 3.582463 0.000000 21 H 2.604350 2.509561 3.667085 4.343209 1.070662 22 C 2.954641 3.671040 2.246954 2.489583 2.718693 23 H 3.658835 4.429771 2.609462 2.609638 3.782148 21 22 23 21 H 0.000000 22 C 3.780942 0.000000 23 H 4.835361 1.078917 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 -1.461067 -1.138368 -0.212812 2 6 0 -1.454934 1.156411 -0.230168 3 8 0 -1.999787 0.012684 0.354931 4 8 0 -1.870507 2.250793 -0.001968 5 8 0 -1.877865 -2.230494 0.022482 6 6 0 2.387999 0.835147 -0.447763 7 6 0 2.376198 -0.721645 -0.588464 8 1 0 2.421099 1.313765 -1.421226 9 1 0 3.290470 1.134937 0.075069 10 1 0 2.288713 -1.016718 -1.625666 11 1 0 3.323328 -1.112947 -0.232104 12 6 0 0.842545 -0.773802 1.398441 13 1 0 0.318626 -1.352700 2.133425 14 6 0 0.793678 0.621554 1.461463 15 1 0 0.219234 1.096813 2.231987 16 6 0 -0.349016 -0.682064 -1.081734 17 1 0 0.047279 -1.333489 -1.836132 18 6 0 -0.343034 0.689488 -1.085060 19 1 0 0.103090 1.296023 -1.837973 20 6 0 1.280225 -1.372260 0.242570 21 1 0 1.152678 -2.429560 0.132272 22 6 0 1.228438 1.342347 0.382268 23 1 0 1.014571 2.399174 0.344336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2373707 0.8933619 0.6713116 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4187430804 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609740689 A.U. after 13 cycles Convg = 0.8295D-08 -V/T = 2.0020 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 0.000354987 -0.000999395 -0.001650827 2 6 0.000832093 0.003067267 0.000137150 3 8 -0.001020651 0.000067339 0.000252419 4 8 0.000301340 -0.001462154 -0.000355208 5 8 0.000550068 0.001699608 0.000335956 6 6 0.000776737 -0.001305778 -0.001740119 7 6 -0.000510817 -0.000192823 -0.000203670 8 1 -0.001456256 -0.001010175 0.002546601 9 1 0.000414956 -0.000814926 -0.000375052 10 1 0.000260530 -0.000017009 -0.000114155 11 1 -0.000191401 0.000283049 0.000300370 12 6 -0.000988319 0.001507893 -0.000053766 13 1 0.000157505 -0.000160789 0.000056070 14 6 0.000517911 -0.002701892 0.000113051 15 1 0.000266258 -0.000194224 0.000026800 16 6 0.000778597 -0.005097919 -0.003531271 17 1 -0.002205124 0.004262935 0.003474172 18 6 0.002885519 -0.006755350 -0.001598643 19 1 -0.002039160 0.003608336 0.001737786 20 6 0.002257349 0.004599716 0.002694710 21 1 -0.000343697 -0.002444216 -0.001571054 22 6 -0.003737441 0.007393532 0.000020192 23 1 0.002139015 -0.003333023 -0.000501513 ------------------------------------------------------------------- Cartesian Forces: Max 0.007393532 RMS 0.002173064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004546270 RMS 0.000580073 Search for a saddle point. Step number 19 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02821 -0.00141 0.00267 0.00422 0.00529 Eigenvalues --- 0.00723 0.00858 0.00972 0.01129 0.01199 Eigenvalues --- 0.01257 0.01338 0.01469 0.01590 0.01857 Eigenvalues --- 0.02125 0.02216 0.02462 0.02672 0.02889 Eigenvalues --- 0.03047 0.03187 0.03418 0.03449 0.03657 Eigenvalues --- 0.03909 0.04271 0.04523 0.05048 0.05753 Eigenvalues --- 0.07091 0.07273 0.08434 0.09448 0.11288 Eigenvalues --- 0.12161 0.12537 0.12811 0.13120 0.16105 Eigenvalues --- 0.18335 0.19510 0.20967 0.23748 0.24420 Eigenvalues --- 0.25644 0.26449 0.26672 0.27461 0.27973 Eigenvalues --- 0.28552 0.30148 0.32591 0.35190 0.37473 Eigenvalues --- 0.39629 0.40385 0.40454 0.40585 0.40759 Eigenvalues --- 0.52780 0.63562 0.66928 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R24 R27 1 0.37416 0.32413 0.26667 0.22687 0.22566 R23 R25 R30 D76 D91 1 0.21759 0.20656 0.20092 -0.12927 0.11755 RFO step: Lambda0=1.999839134D-06 Lambda=-1.52002530D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.03219432 RMS(Int)= 0.00089545 Iteration 2 RMS(Cart)= 0.00087745 RMS(Int)= 0.00046658 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00046658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63037 0.00051 0.00000 0.00013 0.00024 2.63061 R2 2.25331 -0.00166 0.00000 -0.00267 -0.00267 2.25064 R3 2.80285 -0.00101 0.00000 0.00156 0.00147 2.80432 R4 2.63704 0.00013 0.00000 -0.00134 -0.00117 2.63587 R5 2.25381 -0.00153 0.00000 -0.00256 -0.00256 2.25125 R6 2.79346 -0.00022 0.00000 0.00274 0.00272 2.79618 R7 2.95399 -0.00111 0.00000 -0.00164 -0.00027 2.95371 R8 2.05085 -0.00158 0.00000 -0.00403 -0.00278 2.04808 R9 2.05075 0.00005 0.00000 0.00015 0.00015 2.05090 R10 2.86016 0.00080 0.00000 0.02029 0.02034 2.88051 R11 2.04450 0.00006 0.00000 0.00029 0.00029 2.04478 R12 2.05030 -0.00022 0.00000 -0.00041 -0.00041 2.04990 R13 2.87529 -0.00063 0.00000 -0.00948 -0.00898 2.86631 R14 6.48375 -0.00108 0.00000 0.19456 0.19351 6.67726 R15 2.02634 0.00005 0.00000 -0.00008 -0.00008 2.02626 R16 2.64114 -0.00128 0.00000 -0.00117 -0.00082 2.64033 R17 2.59502 -0.00002 0.00000 -0.00439 -0.00417 2.59085 R18 2.02612 -0.00018 0.00000 -0.00021 -0.00021 2.02592 R19 2.58639 0.00096 0.00000 0.00276 0.00288 2.58927 R20 2.02696 -0.00455 0.00000 -0.02398 -0.02394 2.00302 R21 2.59189 -0.00033 0.00000 -0.00272 -0.00165 2.59024 R22 4.17650 0.00028 0.00000 -0.01049 -0.01063 4.16587 R23 4.92151 0.00054 0.00000 -0.02530 -0.02555 4.89596 R24 5.58346 0.00076 0.00000 0.06547 0.06507 5.64853 R25 4.56777 -0.00046 0.00000 -0.00021 0.00007 4.56784 R26 2.01217 0.00024 0.00000 -0.00303 -0.00269 2.00948 R27 5.55733 -0.00110 0.00000 -0.05602 -0.05693 5.50040 R28 4.24613 -0.00005 0.00000 0.02899 0.02989 4.27602 R29 4.93117 -0.00038 0.00000 0.06365 0.06387 4.99504 R30 4.70463 -0.00007 0.00000 0.03395 0.03272 4.73735 R31 2.02326 0.00231 0.00000 0.01332 0.01386 2.03711 R32 2.03886 -0.00319 0.00000 -0.02028 -0.01998 2.01887 A1 2.14317 -0.00084 0.00000 -0.00609 -0.00605 2.13712 A2 1.84910 0.00028 0.00000 0.00862 0.00854 1.85764 A3 2.29089 0.00056 0.00000 -0.00252 -0.00249 2.28840 A4 2.13624 -0.00001 0.00000 0.00251 0.00246 2.13870 A5 1.85176 -0.00020 0.00000 -0.00267 -0.00270 1.84906 A6 2.29505 0.00021 0.00000 0.00042 0.00037 2.29542 A7 1.93439 -0.00034 0.00000 -0.00326 -0.00301 1.93138 A8 1.93768 0.00029 0.00000 0.01150 0.01230 1.94998 A9 1.90156 -0.00050 0.00000 -0.00835 -0.00814 1.89342 A10 1.95769 0.00017 0.00000 0.00090 -0.00048 1.95721 A11 1.85975 0.00011 0.00000 0.00678 0.00646 1.86621 A12 1.94710 -0.00050 0.00000 -0.01469 -0.01449 1.93261 A13 1.85494 0.00043 0.00000 0.00383 0.00440 1.85933 A14 1.93748 -0.00007 0.00000 0.00358 0.00413 1.94161 A15 1.89972 -0.00007 0.00000 -0.00143 -0.00107 1.89865 A16 1.96290 0.00005 0.00000 -0.00319 -0.00462 1.95828 A17 1.86200 0.00004 0.00000 -0.00122 -0.00148 1.86052 A18 1.92703 0.00008 0.00000 0.00083 0.00118 1.92821 A19 1.87044 -0.00003 0.00000 0.00139 0.00188 1.87233 A20 1.19188 0.00041 0.00000 -0.04615 -0.04673 1.14515 A21 2.08403 0.00008 0.00000 0.00217 0.00223 2.08626 A22 2.09138 -0.00006 0.00000 -0.00173 -0.00169 2.08969 A23 2.07624 0.00002 0.00000 0.00002 -0.00010 2.07614 A24 2.08711 -0.00017 0.00000 -0.00430 -0.00422 2.08290 A25 2.07045 0.00014 0.00000 0.00400 0.00380 2.07426 A26 2.09834 0.00005 0.00000 0.00030 0.00041 2.09875 A27 2.09694 0.00026 0.00000 0.00891 0.00849 2.10543 A28 1.88845 -0.00005 0.00000 -0.01033 -0.01031 1.87814 A29 1.67659 0.00007 0.00000 0.03700 0.03707 1.71365 A30 1.52358 0.00009 0.00000 0.05434 0.05494 1.57852 A31 1.89737 -0.00014 0.00000 -0.02429 -0.02446 1.87291 A32 1.55619 0.00007 0.00000 0.04917 0.04866 1.60485 A33 0.94536 -0.00015 0.00000 -0.03810 -0.03714 0.90822 A34 1.20871 -0.00041 0.00000 -0.02667 -0.02688 1.18183 A35 1.54169 -0.00008 0.00000 -0.02054 -0.02071 1.52099 A36 0.67521 -0.00013 0.00000 -0.02064 -0.02023 0.65498 A37 2.21930 -0.00024 0.00000 -0.00648 -0.00633 2.21298 A38 1.27375 0.00022 0.00000 -0.01001 -0.00974 1.26401 A39 2.17408 0.00015 0.00000 0.03133 0.03125 2.20534 A40 2.30446 -0.00011 0.00000 -0.01826 -0.01960 2.28486 A41 1.07412 -0.00027 0.00000 -0.00881 -0.00882 1.06531 A42 1.49163 0.00023 0.00000 -0.00242 -0.00230 1.48934 A43 1.88723 0.00033 0.00000 0.00867 0.00850 1.89573 A44 2.14617 -0.00169 0.00000 -0.05981 -0.05945 2.08672 A45 1.95579 0.00018 0.00000 0.02236 0.02227 1.97805 A46 1.62745 -0.00032 0.00000 -0.03667 -0.03640 1.59105 A47 1.43800 -0.00002 0.00000 -0.04082 -0.04026 1.39774 A48 2.18115 0.00120 0.00000 0.05021 0.04986 2.23101 A49 2.28646 -0.00015 0.00000 0.00829 0.00721 2.29367 A50 2.07980 0.00111 0.00000 0.01901 0.01798 2.09778 A51 1.36550 -0.00031 0.00000 -0.00024 -0.00092 1.36458 A52 1.07339 0.00007 0.00000 0.00918 0.00911 1.08249 A53 1.49560 -0.00063 0.00000 -0.00235 -0.00238 1.49322 A54 2.09781 0.00033 0.00000 0.01591 0.01549 2.11330 A55 1.64104 -0.00006 0.00000 -0.00948 -0.00989 1.63115 A56 1.46143 0.00018 0.00000 0.00344 0.00324 1.46467 A57 1.42148 -0.00001 0.00000 -0.02528 -0.02608 1.39539 A58 2.03959 -0.00050 0.00000 -0.01967 -0.01940 2.02019 A59 1.70450 0.00028 0.00000 0.00705 0.00716 1.71166 A60 2.15831 -0.00075 0.00000 -0.00155 -0.00185 2.15646 A61 1.46915 0.00024 0.00000 0.02050 0.02088 1.49003 A62 2.07043 0.00031 0.00000 0.01008 0.01017 2.08061 A63 0.82162 -0.00084 0.00000 0.00073 0.00105 0.82268 A64 1.43688 0.00005 0.00000 -0.02587 -0.02557 1.41131 A65 2.18961 -0.00045 0.00000 -0.00549 -0.00617 2.18344 A66 2.09359 -0.00058 0.00000 -0.02192 -0.02198 2.07161 A67 1.47836 -0.00041 0.00000 0.00940 0.00887 1.48723 A68 1.65120 -0.00041 0.00000 -0.00897 -0.00938 1.64182 A69 1.42124 0.00019 0.00000 0.00367 0.00302 1.42426 A70 2.04973 0.00000 0.00000 -0.00456 -0.00448 2.04525 A71 1.43061 -0.00006 0.00000 -0.01344 -0.01323 1.41738 A72 1.71099 -0.00004 0.00000 0.00141 0.00121 1.71220 A73 2.15294 0.00002 0.00000 -0.00272 -0.00269 2.15025 A74 2.07215 0.00045 0.00000 0.01865 0.01849 2.09065 A75 0.80103 0.00016 0.00000 0.00079 0.00078 0.80182 A76 2.15063 0.00056 0.00000 0.01585 0.01585 2.16648 A77 1.46789 0.00008 0.00000 0.01691 0.01705 1.48493 A78 3.65313 0.00033 0.00000 0.05808 0.05715 3.71028 A79 3.40462 -0.00003 0.00000 -0.02031 -0.02081 3.38381 D1 -2.99532 -0.00024 0.00000 -0.00458 -0.00470 -3.00002 D2 0.15254 -0.00019 0.00000 -0.00437 -0.00451 0.14802 D3 -2.84069 0.00037 0.00000 0.02134 0.02161 -2.81908 D4 -0.08572 0.00022 0.00000 0.00089 0.00106 -0.08467 D5 1.85723 -0.00041 0.00000 -0.01311 -0.01385 1.84339 D6 2.24672 0.00013 0.00000 0.00081 0.00033 2.24704 D7 0.77567 -0.00016 0.00000 -0.01736 -0.01651 0.75916 D8 0.30791 0.00043 0.00000 0.02160 0.02183 0.32974 D9 3.06288 0.00028 0.00000 0.00114 0.00128 3.06416 D10 -1.27735 -0.00035 0.00000 -0.01285 -0.01362 -1.29098 D11 -0.88787 0.00019 0.00000 0.00107 0.00055 -0.88732 D12 -2.35891 -0.00010 0.00000 -0.01711 -0.01629 -2.37520 D13 2.99912 -0.00001 0.00000 -0.00910 -0.00900 2.99012 D14 -0.15781 0.00014 0.00000 0.00705 0.00709 -0.15072 D15 0.09920 0.00008 0.00000 -0.00544 -0.00544 0.09375 D16 2.86772 -0.00001 0.00000 0.00600 0.00526 2.87298 D17 -0.74840 -0.00053 0.00000 -0.02646 -0.02692 -0.77532 D18 -1.80402 -0.00044 0.00000 -0.01691 -0.01586 -1.81988 D19 -2.18286 0.00021 0.00000 -0.00217 -0.00146 -2.18432 D20 -3.05969 0.00024 0.00000 0.01279 0.01269 -3.04699 D21 -0.29117 0.00015 0.00000 0.02423 0.02340 -0.26777 D22 2.37590 -0.00037 0.00000 -0.00823 -0.00878 2.36712 D23 1.32028 -0.00028 0.00000 0.00132 0.00228 1.32256 D24 0.94144 0.00037 0.00000 0.01606 0.01667 0.95811 D25 -0.11360 0.00025 0.00000 -0.07931 -0.07924 -0.19284 D26 1.93076 0.00021 0.00000 -0.07958 -0.07929 1.85147 D27 -2.28250 0.00016 0.00000 -0.08075 -0.08048 -2.36297 D28 -2.15645 0.00025 0.00000 -0.08919 -0.08930 -2.24575 D29 -0.11209 0.00021 0.00000 -0.08946 -0.08936 -0.20144 D30 1.95784 0.00016 0.00000 -0.09063 -0.09054 1.86730 D31 2.07799 -0.00007 0.00000 -0.08914 -0.08927 1.98872 D32 -2.16084 -0.00010 0.00000 -0.08941 -0.08932 -2.25016 D33 -0.09091 -0.00016 0.00000 -0.09057 -0.09051 -0.18142 D34 1.03357 -0.00021 0.00000 -0.02014 -0.02003 1.01353 D35 3.10183 -0.00058 0.00000 -0.01984 -0.01911 3.08272 D36 -1.16393 -0.00026 0.00000 -0.01895 -0.01770 -1.18163 D37 0.63849 -0.00020 0.00000 0.06241 0.06220 0.70069 D38 -0.71522 -0.00001 0.00000 0.06760 0.06762 -0.64760 D39 -1.14208 0.00022 0.00000 0.07068 0.07060 -1.07148 D40 -1.52055 -0.00023 0.00000 0.06787 0.06784 -1.45271 D41 -2.89478 -0.00042 0.00000 0.04510 0.04541 -2.84937 D42 2.82491 -0.00008 0.00000 0.06692 0.06687 2.89179 D43 1.47120 0.00011 0.00000 0.07212 0.07229 1.54350 D44 1.04434 0.00034 0.00000 0.07520 0.07528 1.11962 D45 0.66587 -0.00011 0.00000 0.07239 0.07252 0.73839 D46 -0.70836 -0.00030 0.00000 0.04962 0.05008 -0.65827 D47 -1.43789 0.00004 0.00000 0.06966 0.06962 -1.36828 D48 -2.79160 0.00023 0.00000 0.07485 0.07503 -2.71657 D49 3.06472 0.00046 0.00000 0.07793 0.07802 -3.14045 D50 2.68625 0.00002 0.00000 0.07512 0.07526 2.76151 D51 1.31202 -0.00018 0.00000 0.05236 0.05282 1.36485 D52 -0.50355 0.00010 0.00000 0.07028 0.07053 -0.43302 D53 1.26407 0.00046 0.00000 0.07577 0.07573 1.33980 D54 1.68753 -0.00058 0.00000 0.07509 0.07494 1.76247 D55 0.85949 0.00028 0.00000 0.07444 0.07436 0.93385 D56 3.05067 -0.00032 0.00000 0.05171 0.05186 3.10253 D57 -2.67821 0.00009 0.00000 0.06731 0.06764 -2.61057 D58 -0.91059 0.00045 0.00000 0.07281 0.07284 -0.83775 D59 -0.48713 -0.00059 0.00000 0.07213 0.07205 -0.41507 D60 -1.31517 0.00027 0.00000 0.07147 0.07147 -1.24370 D61 0.87601 -0.00033 0.00000 0.04874 0.04898 0.92498 D62 1.58349 0.00002 0.00000 0.06754 0.06771 1.65120 D63 -2.93208 0.00038 0.00000 0.07304 0.07292 -2.85916 D64 -2.50861 -0.00066 0.00000 0.07236 0.07212 -2.43649 D65 2.94653 0.00020 0.00000 0.07170 0.07155 3.01807 D66 -1.14548 -0.00040 0.00000 0.04897 0.04905 -1.09643 D67 -1.97915 -0.00007 0.00000 0.02548 0.02579 -1.95336 D68 1.87659 0.00024 0.00000 0.05767 0.05893 1.93551 D69 -0.44624 0.00056 0.00000 0.01781 0.01721 -0.42903 D70 -0.70511 0.00015 0.00000 0.01432 0.01341 -0.69170 D71 0.77534 0.00060 0.00000 0.03442 0.03485 0.81020 D72 -0.01940 0.00013 0.00000 -0.01227 -0.01230 -0.03170 D73 -2.91285 0.00005 0.00000 -0.01234 -0.01237 -2.92521 D74 2.85472 0.00029 0.00000 -0.01064 -0.01074 2.84397 D75 -0.03873 0.00021 0.00000 -0.01072 -0.01081 -0.04954 D76 -2.80200 0.00009 0.00000 -0.01242 -0.01286 -2.81487 D77 1.74949 -0.00009 0.00000 -0.00921 -0.00923 1.74026 D78 1.67233 0.00014 0.00000 -0.02928 -0.02898 1.64336 D79 2.14490 0.00004 0.00000 0.00859 0.00864 2.15353 D80 -0.08021 0.00033 0.00000 -0.00038 -0.00034 -0.08055 D81 0.60821 -0.00009 0.00000 -0.01466 -0.01503 0.59318 D82 -1.12348 -0.00027 0.00000 -0.01146 -0.01140 -1.13488 D83 -1.20064 -0.00005 0.00000 -0.03153 -0.03114 -1.23178 D84 -0.72807 -0.00014 0.00000 0.00634 0.00647 -0.72161 D85 -2.95317 0.00015 0.00000 -0.00263 -0.00251 -2.95569 D86 -0.60548 0.00022 0.00000 -0.00673 -0.00644 -0.61193 D87 0.77526 -0.00015 0.00000 0.00170 0.00168 0.77694 D88 1.14117 -0.00043 0.00000 -0.02184 -0.02197 1.11919 D89 1.13963 0.00007 0.00000 -0.02042 -0.02083 1.11881 D90 2.93276 0.00055 0.00000 0.01609 0.01619 2.94896 D91 2.78590 0.00017 0.00000 -0.00614 -0.00584 2.78005 D92 -2.11655 -0.00021 0.00000 0.00229 0.00228 -2.11427 D93 -1.75064 -0.00049 0.00000 -0.02125 -0.02137 -1.77201 D94 -1.75217 0.00001 0.00000 -0.01983 -0.02022 -1.77240 D95 0.04096 0.00050 0.00000 0.01668 0.01679 0.05775 D96 -0.00831 -0.00019 0.00000 0.00264 0.00254 -0.00577 D97 -2.76748 0.00069 0.00000 0.02062 0.02117 -2.74632 D98 1.66271 0.00002 0.00000 -0.04275 -0.04278 1.61993 D99 -2.60697 0.00006 0.00000 0.03214 0.03269 -2.57428 D100 0.91705 0.00093 0.00000 0.05012 0.05131 0.96836 D101 -0.93595 0.00026 0.00000 -0.01326 -0.01264 -0.94858 D102 2.71178 -0.00020 0.00000 -0.01536 -0.01550 2.69628 D103 -0.04739 0.00068 0.00000 0.00262 0.00312 -0.04427 D104 -1.90038 0.00001 0.00000 -0.06075 -0.06083 -1.96121 D105 -1.81069 -0.00020 0.00000 -0.05598 -0.05570 -1.86640 D106 1.71332 0.00067 0.00000 -0.03800 -0.03708 1.67624 D107 -0.13967 0.00000 0.00000 -0.10137 -0.10103 -0.24070 D108 -3.01624 -0.00009 0.00000 0.03476 0.03588 -2.98036 D109 -0.90069 0.00028 0.00000 0.05029 0.05087 -0.84982 D110 -0.39930 -0.00027 0.00000 -0.02558 -0.02458 -0.42389 D111 1.71624 0.00010 0.00000 -0.01005 -0.00959 1.70665 D112 -1.13090 -0.00027 0.00000 -0.01215 -0.01154 -1.14244 D113 0.98465 0.00010 0.00000 0.00338 0.00345 0.98810 D114 2.62969 -0.00008 0.00000 0.02881 0.02872 2.65840 D115 0.51263 0.00041 0.00000 0.05082 0.05079 0.56343 D116 -2.20153 0.00059 0.00000 0.02487 0.02439 -2.17714 D117 -1.56772 -0.00022 0.00000 0.03399 0.03395 -1.53377 D118 -0.48736 0.00012 0.00000 -0.00361 -0.00279 -0.49015 D119 -2.60442 0.00061 0.00000 0.01840 0.01929 -2.58513 D120 0.96461 0.00079 0.00000 -0.00755 -0.00711 0.95750 D121 1.59841 -0.00001 0.00000 0.00157 0.00245 1.60086 D122 -0.01120 -0.00067 0.00000 -0.00342 -0.00316 -0.01435 D123 -2.12825 -0.00018 0.00000 0.01860 0.01892 -2.10933 D124 1.44077 0.00000 0.00000 -0.00735 -0.00748 1.43329 D125 2.07458 -0.00081 0.00000 0.00176 0.00208 2.07666 D126 1.11568 -0.00015 0.00000 -0.02584 -0.02604 1.08965 D127 -1.00137 0.00034 0.00000 -0.00383 -0.00396 -1.00533 D128 2.56766 0.00052 0.00000 -0.02978 -0.03036 2.53729 D129 -3.08172 -0.00029 0.00000 -0.02066 -0.02080 -3.10253 D130 1.13582 -0.00027 0.00000 -0.03058 -0.03089 1.10493 D131 -0.98123 0.00022 0.00000 -0.00857 -0.00881 -0.99004 D132 2.58779 0.00040 0.00000 -0.03452 -0.03522 2.55258 D133 -3.06159 -0.00041 0.00000 -0.02540 -0.02566 -3.08724 D134 -2.58566 0.00017 0.00000 0.02151 0.02211 -2.56354 D135 -0.46026 0.00046 0.00000 0.03842 0.03841 -0.42185 D136 2.13755 -0.00020 0.00000 -0.00659 -0.00641 2.13114 D137 1.65574 0.00089 0.00000 0.06527 0.06550 1.72123 D138 0.10145 -0.00116 0.00000 -0.03350 -0.03365 0.06781 D139 2.22685 -0.00087 0.00000 -0.01659 -0.01735 2.20950 D140 -1.45852 -0.00153 0.00000 -0.06159 -0.06218 -1.52070 D141 -1.94034 -0.00044 0.00000 0.01027 0.00973 -1.93060 D142 -1.16592 -0.00030 0.00000 -0.03310 -0.03244 -1.19836 D143 0.95947 -0.00001 0.00000 -0.01619 -0.01614 0.94333 D144 -2.72590 -0.00067 0.00000 -0.06119 -0.06097 -2.78687 D145 3.07547 0.00042 0.00000 0.01067 0.01094 3.08641 D146 -1.18955 -0.00015 0.00000 -0.02727 -0.02669 -1.21624 D147 0.93585 0.00014 0.00000 -0.01036 -0.01039 0.92546 D148 -2.74952 -0.00052 0.00000 -0.05536 -0.05522 -2.80474 D149 3.05185 0.00057 0.00000 0.01650 0.01669 3.06854 D150 3.11159 0.00006 0.00000 0.03421 0.03392 -3.13767 D151 0.99716 0.00074 0.00000 0.05836 0.05818 1.05534 D152 1.13230 -0.00032 0.00000 -0.01073 -0.01078 1.12152 D153 -0.98214 0.00037 0.00000 0.01341 0.01349 -0.96865 Item Value Threshold Converged? Maximum Force 0.004546 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.176626 0.001800 NO RMS Displacement 0.032298 0.001200 NO Predicted change in Energy=-9.183909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755940 -0.444263 2.888650 2 6 0 1.945329 1.839548 2.844913 3 8 0 1.367703 0.747991 3.493328 4 8 0 1.640196 2.964916 3.089170 5 8 0 1.277296 -1.494769 3.181549 6 6 0 5.708886 1.302508 2.287652 7 6 0 5.551439 -0.236654 2.065672 8 1 0 5.712085 1.844902 1.349348 9 1 0 6.667895 1.485479 2.761654 10 1 0 5.283198 -0.459678 1.041396 11 1 0 6.507861 -0.715344 2.246816 12 6 0 4.273105 -0.269849 4.231859 13 1 0 3.812463 -0.847719 5.008774 14 6 0 4.293196 1.123769 4.329799 15 1 0 3.821265 1.598393 5.167262 16 6 0 2.809719 -0.092366 1.904821 17 1 0 3.061385 -0.759989 1.120956 18 6 0 2.921059 1.273689 1.887214 19 1 0 3.308380 1.886463 1.109237 20 6 0 4.550090 -0.854310 3.022983 21 1 0 4.368955 -1.909226 2.894872 22 6 0 4.646709 1.858801 3.228822 23 1 0 4.499199 2.916909 3.227409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292067 0.000000 3 O 1.392061 1.394844 0.000000 4 O 3.417031 1.191310 2.269879 0.000000 5 O 1.190988 3.417201 2.266131 4.475379 0.000000 6 C 4.363277 3.842306 4.539495 4.467692 5.316277 7 C 3.889242 4.233422 4.528948 5.157075 4.593074 8 H 4.822946 4.052801 4.967245 4.567460 5.846171 9 H 5.278952 4.736552 5.401043 5.251072 6.173876 10 H 3.981725 4.436269 4.775095 5.403025 4.658209 11 H 4.802727 5.263258 5.487838 6.160197 5.370291 12 C 2.858452 3.433907 3.165878 4.324541 3.402711 13 H 2.981105 3.922995 3.289334 4.789552 3.191315 14 C 3.312597 2.868746 3.065844 3.459391 4.155823 15 H 3.691893 2.995095 3.089531 3.308007 4.470176 16 C 1.483981 2.315866 2.304119 3.481011 2.438255 17 H 2.220048 3.312884 3.281876 4.446185 2.822927 18 C 2.304720 1.479673 2.295403 2.438351 3.470103 19 H 3.317930 2.207415 3.278145 2.804645 4.455615 20 C 2.827270 3.751448 3.593909 4.801911 3.338639 21 H 2.995665 4.464278 4.052958 5.589378 3.132461 22 C 3.711653 2.728592 3.472138 3.206573 4.754115 23 H 4.351747 2.798082 3.818532 2.862746 5.463118 6 7 8 9 10 6 C 0.000000 7 C 1.563037 0.000000 8 H 1.083796 2.207216 0.000000 9 H 1.085290 2.167166 1.742803 0.000000 10 H 2.199923 1.082051 2.364290 2.942841 0.000000 11 H 2.170657 1.084758 2.827289 2.265898 1.737297 12 C 2.883352 2.515473 3.853791 3.313261 3.351921 13 H 3.952772 3.472648 4.924446 4.318201 4.248968 14 C 2.491283 2.925781 3.378811 2.868642 3.781666 15 H 3.455838 3.997594 4.267602 3.728672 4.836907 16 C 3.239970 2.750222 3.533453 4.255500 2.645471 17 H 3.553074 2.714173 3.723417 4.554221 2.243428 18 C 2.816587 3.038401 2.899209 3.853346 3.049536 19 H 2.737169 3.233220 2.416026 3.765317 3.067391 20 C 2.556440 1.516787 3.381868 3.166702 2.149388 21 H 3.532615 2.209827 4.276227 4.102060 2.524361 22 C 1.524298 2.561716 2.160472 2.107797 3.250430 23 H 2.225484 3.521619 2.479396 2.639917 4.098127 11 12 13 14 15 11 H 0.000000 12 C 3.022084 0.000000 13 H 3.861490 1.072251 0.000000 14 C 3.553293 1.397200 2.139832 0.000000 15 H 4.593493 2.137631 2.451257 1.072068 0.000000 16 C 3.765808 2.754651 3.348220 3.091958 3.811222 17 H 3.625983 3.374347 3.960675 3.919512 4.744678 18 C 4.117124 3.115750 3.878029 2.805611 3.416799 19 H 4.277869 3.915500 4.789180 3.453054 4.100439 20 C 2.110595 1.371020 2.118373 2.384651 3.338393 21 H 2.533821 2.117612 2.430034 3.356161 4.215106 22 C 3.324822 2.382607 3.345064 1.370180 2.122904 23 H 4.264920 3.348950 4.221054 2.114958 2.441538 16 17 18 19 20 16 C 0.000000 17 H 1.059953 0.000000 18 C 1.370698 2.177771 0.000000 19 H 2.190292 2.657979 1.063371 0.000000 20 C 2.204481 2.417199 2.910686 3.565965 0.000000 21 H 2.590830 2.485411 3.639056 4.326727 1.077994 22 C 2.989074 3.716775 2.262772 2.506896 2.722623 23 H 3.695852 4.474822 2.643259 2.639417 3.777098 21 22 23 21 H 0.000000 22 C 3.792981 0.000000 23 H 4.839331 1.068341 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 -1.504804 -1.104688 -0.200487 2 6 0 -1.410997 1.185216 -0.233893 3 8 0 -2.002350 0.069267 0.358182 4 8 0 -1.787266 2.296144 -0.025371 5 8 0 -1.964251 -2.175141 0.047486 6 6 0 2.408977 0.812415 -0.413139 7 6 0 2.341077 -0.732017 -0.643796 8 1 0 2.481808 1.354922 -1.348551 9 1 0 3.307393 1.036616 0.152933 10 1 0 2.185710 -0.965949 -1.688771 11 1 0 3.294611 -1.168813 -0.366883 12 6 0 0.856721 -0.821819 1.385053 13 1 0 0.346687 -1.419551 2.114644 14 6 0 0.806679 0.571306 1.479213 15 1 0 0.233877 1.024553 2.263940 16 6 0 -0.374809 -0.706850 -1.076293 17 1 0 -0.017947 -1.362507 -1.828798 18 6 0 -0.321478 0.662761 -1.087955 19 1 0 0.114261 1.292180 -1.826007 20 6 0 1.277333 -1.393073 0.211831 21 1 0 1.155618 -2.454794 0.070392 22 6 0 1.235574 1.321568 0.415939 23 1 0 1.043292 2.372271 0.395891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366910 0.8912775 0.6715237 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1775305023 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609448941 A.U. after 13 cycles Convg = 0.6605D-08 -V/T = 2.0019 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 0.000558551 -0.000990219 0.000521368 2 6 -0.000391433 -0.002726841 -0.001885012 3 8 -0.000081044 -0.000523701 0.000310213 4 8 0.000185795 0.001231103 0.000728191 5 8 0.000030982 -0.001044511 0.000247053 6 6 -0.002410104 0.000215062 0.000826483 7 6 0.001195338 0.003078112 -0.000933140 8 1 -0.000618293 -0.002319022 0.000656533 9 1 -0.000254945 0.000491344 -0.000158565 10 1 0.000460544 0.000157223 -0.000052444 11 1 0.000212924 0.000499313 0.000351186 12 6 -0.000717160 0.000728439 0.000237372 13 1 0.000150180 0.000063426 0.000150966 14 6 -0.001552663 0.001009406 -0.000877734 15 1 0.000231368 0.000044863 0.000295508 16 6 -0.001276095 0.007065717 0.002797743 17 1 0.000589328 -0.002946346 -0.002871384 18 6 -0.001598955 0.003121846 0.002205136 19 1 0.001757446 -0.000678693 -0.001706616 20 6 -0.000421916 -0.005128986 -0.000649310 21 1 0.000142916 0.002524614 0.001178748 22 6 0.004663942 -0.007591738 -0.001429813 23 1 -0.000856706 0.003719590 0.000057517 ------------------------------------------------------------------- Cartesian Forces: Max 0.007591738 RMS 0.002008232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003213446 RMS 0.000526945 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02814 -0.00086 0.00269 0.00462 0.00539 Eigenvalues --- 0.00721 0.00855 0.00971 0.01121 0.01198 Eigenvalues --- 0.01265 0.01356 0.01464 0.01583 0.01857 Eigenvalues --- 0.02127 0.02348 0.02555 0.02672 0.02888 Eigenvalues --- 0.03029 0.03187 0.03417 0.03433 0.03641 Eigenvalues --- 0.03896 0.04328 0.04491 0.05028 0.05733 Eigenvalues --- 0.07086 0.07231 0.08380 0.09464 0.11188 Eigenvalues --- 0.12160 0.12557 0.12741 0.13055 0.16061 Eigenvalues --- 0.18039 0.19493 0.20969 0.23765 0.24400 Eigenvalues --- 0.25448 0.26458 0.26587 0.27499 0.27757 Eigenvalues --- 0.28519 0.29962 0.32252 0.35067 0.37306 Eigenvalues --- 0.39628 0.40384 0.40449 0.40584 0.40754 Eigenvalues --- 0.52677 0.63563 0.66953 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R24 R27 1 0.37400 0.32254 0.26899 0.22913 0.22202 R23 R25 R30 D76 D91 1 0.21532 0.20805 0.20423 -0.13062 0.11648 RFO step: Lambda0=6.892410536D-06 Lambda=-1.25001589D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.03789244 RMS(Int)= 0.00188526 Iteration 2 RMS(Cart)= 0.00199201 RMS(Int)= 0.00049876 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00049875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63061 -0.00033 0.00000 0.00107 0.00121 2.63183 R2 2.25064 0.00097 0.00000 0.00084 0.00084 2.25148 R3 2.80432 0.00018 0.00000 -0.00176 -0.00190 2.80241 R4 2.63587 0.00077 0.00000 -0.00194 -0.00170 2.63417 R5 2.25125 0.00126 0.00000 0.00051 0.00051 2.25176 R6 2.79618 -0.00069 0.00000 0.00114 0.00114 2.79732 R7 2.95371 -0.00186 0.00000 -0.00418 -0.00262 2.95109 R8 2.04808 -0.00114 0.00000 -0.00388 -0.00209 2.04599 R9 2.05090 -0.00021 0.00000 -0.00022 -0.00022 2.05069 R10 2.88051 -0.00215 0.00000 -0.00483 -0.00440 2.87610 R11 2.04478 -0.00010 0.00000 -0.00027 -0.00027 2.04451 R12 2.04990 0.00003 0.00000 0.00024 0.00024 2.05013 R13 2.86631 0.00189 0.00000 -0.00102 -0.00006 2.86625 R14 6.67726 -0.00116 0.00000 -0.22739 -0.22912 6.44813 R15 2.02626 0.00001 0.00000 -0.00008 -0.00008 2.02618 R16 2.64033 -0.00046 0.00000 -0.00089 -0.00044 2.63988 R17 2.59085 0.00038 0.00000 -0.00117 -0.00092 2.58993 R18 2.02592 0.00015 0.00000 0.00013 0.00013 2.02604 R19 2.58927 -0.00072 0.00000 0.00055 0.00073 2.59000 R20 2.00302 0.00321 0.00000 0.00493 0.00504 2.00807 R21 2.59024 -0.00007 0.00000 -0.00214 -0.00088 2.58936 R22 4.16587 0.00009 0.00000 0.02052 0.02040 4.18626 R23 4.89596 -0.00042 0.00000 0.01354 0.01364 4.90960 R24 5.64853 -0.00091 0.00000 -0.03264 -0.03335 5.61518 R25 4.56784 0.00094 0.00000 0.03312 0.03396 4.60180 R26 2.00948 0.00098 0.00000 0.00062 0.00081 2.01029 R27 5.50040 0.00030 0.00000 0.03897 0.03706 5.53746 R28 4.27602 -0.00025 0.00000 -0.02619 -0.02633 4.24969 R29 4.99504 0.00071 0.00000 -0.02674 -0.02644 4.96860 R30 4.73735 0.00010 0.00000 -0.04980 -0.04974 4.68761 R31 2.03711 -0.00215 0.00000 -0.00450 -0.00396 2.03315 R32 2.01887 0.00320 0.00000 0.00430 0.00468 2.02355 A1 2.13712 0.00058 0.00000 0.00051 0.00060 2.13772 A2 1.85764 -0.00041 0.00000 -0.00195 -0.00213 1.85551 A3 2.28840 -0.00016 0.00000 0.00142 0.00151 2.28991 A4 2.13870 -0.00018 0.00000 0.00022 0.00021 2.13891 A5 1.84906 0.00042 0.00000 0.00099 0.00101 1.85007 A6 2.29542 -0.00024 0.00000 -0.00121 -0.00122 2.29421 A7 1.93138 -0.00016 0.00000 0.00014 0.00048 1.93186 A8 1.94998 -0.00067 0.00000 -0.00604 -0.00520 1.94478 A9 1.89342 -0.00003 0.00000 0.00095 0.00153 1.89494 A10 1.95721 0.00067 0.00000 0.00562 0.00373 1.96094 A11 1.86621 0.00008 0.00000 -0.00063 -0.00121 1.86500 A12 1.93261 0.00035 0.00000 -0.00133 -0.00068 1.93193 A13 1.85933 -0.00041 0.00000 0.00156 0.00200 1.86133 A14 1.94161 -0.00006 0.00000 -0.00256 -0.00214 1.93946 A15 1.89865 -0.00017 0.00000 -0.00098 -0.00049 1.89816 A16 1.95828 -0.00026 0.00000 0.00559 0.00417 1.96245 A17 1.86052 -0.00004 0.00000 0.00212 0.00186 1.86238 A18 1.92821 0.00037 0.00000 0.00011 0.00055 1.92876 A19 1.87233 0.00017 0.00000 -0.00456 -0.00415 1.86818 A20 1.14515 0.00014 0.00000 0.06181 0.06153 1.20669 A21 2.08626 0.00006 0.00000 -0.00078 -0.00067 2.08559 A22 2.08969 0.00025 0.00000 0.00271 0.00280 2.09249 A23 2.07614 -0.00025 0.00000 -0.00078 -0.00102 2.07512 A24 2.08290 -0.00009 0.00000 0.00093 0.00103 2.08393 A25 2.07426 0.00012 0.00000 0.00146 0.00118 2.07544 A26 2.09875 0.00004 0.00000 -0.00291 -0.00274 2.09601 A27 2.10543 -0.00063 0.00000 -0.00096 -0.00093 2.10449 A28 1.87814 0.00069 0.00000 0.00301 0.00319 1.88132 A29 1.71365 -0.00020 0.00000 -0.03514 -0.03454 1.67911 A30 1.57852 -0.00035 0.00000 -0.05169 -0.05103 1.52749 A31 1.87291 0.00052 0.00000 0.02544 0.02555 1.89846 A32 1.60485 0.00012 0.00000 -0.05068 -0.05137 1.55348 A33 0.90822 0.00005 0.00000 0.03212 0.03318 0.94140 A34 1.18183 -0.00016 0.00000 0.02866 0.02854 1.21037 A35 1.52099 -0.00044 0.00000 0.02374 0.02373 1.54472 A36 0.65498 -0.00028 0.00000 0.02066 0.02096 0.67594 A37 2.21298 0.00004 0.00000 0.00352 0.00332 2.21630 A38 1.26401 0.00009 0.00000 0.02396 0.02460 1.28861 A39 2.20534 -0.00021 0.00000 -0.02987 -0.03015 2.17519 A40 2.28486 -0.00031 0.00000 0.01166 0.00948 2.29435 A41 1.06531 -0.00008 0.00000 0.00412 0.00414 1.06944 A42 1.48934 -0.00054 0.00000 0.00192 0.00206 1.49140 A43 1.89573 -0.00056 0.00000 -0.00233 -0.00265 1.89308 A44 2.08672 0.00101 0.00000 0.00873 0.00899 2.09572 A45 1.97805 -0.00022 0.00000 -0.02864 -0.02854 1.94952 A46 1.59105 0.00049 0.00000 0.02755 0.02811 1.61916 A47 1.39774 0.00027 0.00000 0.04096 0.04162 1.43936 A48 2.23101 -0.00040 0.00000 -0.00746 -0.00741 2.22361 A49 2.29367 0.00030 0.00000 0.00336 0.00192 2.29559 A50 2.09778 -0.00056 0.00000 0.02378 0.02331 2.12108 A51 1.36458 -0.00013 0.00000 -0.02860 -0.02846 1.33612 A52 1.08249 -0.00026 0.00000 -0.00463 -0.00443 1.07806 A53 1.49322 0.00039 0.00000 -0.00119 -0.00093 1.49230 A54 2.11330 -0.00054 0.00000 -0.00856 -0.00903 2.10427 A55 1.63115 0.00000 0.00000 0.00606 0.00570 1.63684 A56 1.46467 0.00004 0.00000 -0.01117 -0.01101 1.45366 A57 1.39539 -0.00025 0.00000 0.02858 0.02769 1.42308 A58 2.02019 0.00074 0.00000 0.00615 0.00695 2.02714 A59 1.71166 -0.00034 0.00000 0.00162 0.00168 1.71334 A60 2.15646 0.00032 0.00000 0.00422 0.00357 2.16003 A61 1.49003 -0.00024 0.00000 -0.01905 -0.01865 1.47139 A62 2.08061 -0.00021 0.00000 0.00001 -0.00019 2.08041 A63 0.82268 0.00053 0.00000 -0.00524 -0.00476 0.81791 A64 1.41131 -0.00005 0.00000 0.01632 0.01663 1.42793 A65 2.18344 0.00032 0.00000 -0.00524 -0.00559 2.17785 A66 2.07161 0.00047 0.00000 0.01257 0.01253 2.08414 A67 1.48723 0.00036 0.00000 -0.02253 -0.02295 1.46427 A68 1.64182 0.00035 0.00000 -0.00190 -0.00229 1.63953 A69 1.42426 -0.00005 0.00000 0.00783 0.00769 1.43195 A70 2.04525 -0.00004 0.00000 -0.00471 -0.00444 2.04081 A71 1.41738 -0.00002 0.00000 0.01661 0.01682 1.43420 A72 1.71220 -0.00007 0.00000 -0.00158 -0.00163 1.71058 A73 2.15025 0.00015 0.00000 0.00355 0.00305 2.15330 A74 2.09065 -0.00035 0.00000 -0.00509 -0.00522 2.08542 A75 0.80182 0.00019 0.00000 0.00419 0.00460 0.80641 A76 2.16648 -0.00034 0.00000 0.00420 0.00402 2.17049 A77 1.48493 -0.00028 0.00000 -0.01916 -0.01898 1.46595 A78 3.71028 -0.00051 0.00000 -0.05164 -0.05231 3.65797 A79 3.38381 0.00060 0.00000 0.00541 0.00549 3.38930 D1 -3.00002 -0.00008 0.00000 0.00032 -0.00002 -3.00004 D2 0.14802 -0.00003 0.00000 0.00223 0.00192 0.14994 D3 -2.81908 -0.00024 0.00000 -0.01763 -0.01746 -2.83654 D4 -0.08467 0.00002 0.00000 -0.00431 -0.00398 -0.08864 D5 1.84339 0.00029 0.00000 -0.00452 -0.00536 1.83803 D6 2.24704 -0.00026 0.00000 -0.01364 -0.01432 2.23272 D7 0.75916 0.00042 0.00000 0.00094 0.00150 0.76066 D8 0.32974 -0.00019 0.00000 -0.01549 -0.01528 0.31446 D9 3.06416 0.00007 0.00000 -0.00217 -0.00180 3.06235 D10 -1.29098 0.00034 0.00000 -0.00238 -0.00318 -1.29416 D11 -0.88732 -0.00021 0.00000 -0.01150 -0.01215 -0.89947 D12 -2.37520 0.00048 0.00000 0.00308 0.00367 -2.37153 D13 2.99012 0.00018 0.00000 0.00323 0.00350 2.99362 D14 -0.15072 -0.00011 0.00000 0.00032 0.00049 -0.15023 D15 0.09375 0.00009 0.00000 -0.00322 -0.00321 0.09054 D16 2.87298 0.00010 0.00000 -0.00781 -0.00785 2.86513 D17 -0.77532 0.00035 0.00000 0.00617 0.00565 -0.76966 D18 -1.81988 0.00035 0.00000 -0.00861 -0.00798 -1.82786 D19 -2.18432 -0.00027 0.00000 -0.01867 -0.01796 -2.20228 D20 -3.04699 -0.00024 0.00000 -0.00649 -0.00659 -3.05359 D21 -0.26777 -0.00022 0.00000 -0.01108 -0.01123 -0.27900 D22 2.36712 0.00002 0.00000 0.00290 0.00228 2.36940 D23 1.32256 0.00003 0.00000 -0.01188 -0.01136 1.31120 D24 0.95811 -0.00060 0.00000 -0.02194 -0.02134 0.93678 D25 -0.19284 -0.00006 0.00000 0.10129 0.10120 -0.09164 D26 1.85147 -0.00025 0.00000 0.10179 0.10192 1.95339 D27 -2.36297 -0.00031 0.00000 0.09890 0.09899 -2.26399 D28 -2.24575 0.00026 0.00000 0.10500 0.10477 -2.14098 D29 -0.20144 0.00007 0.00000 0.10550 0.10549 -0.09595 D30 1.86730 0.00001 0.00000 0.10261 0.10256 1.96986 D31 1.98872 0.00040 0.00000 0.09918 0.09914 2.08786 D32 -2.25016 0.00021 0.00000 0.09968 0.09986 -2.15030 D33 -0.18142 0.00015 0.00000 0.09679 0.09692 -0.08449 D34 1.01353 0.00070 0.00000 0.01110 0.01046 1.02399 D35 3.08272 0.00033 0.00000 0.00847 0.00865 3.09136 D36 -1.18163 0.00006 0.00000 0.00927 0.00998 -1.17164 D37 0.70069 0.00001 0.00000 -0.07121 -0.07134 0.62935 D38 -0.64760 -0.00008 0.00000 -0.07475 -0.07460 -0.72220 D39 -1.07148 -0.00020 0.00000 -0.07061 -0.07043 -1.14191 D40 -1.45271 -0.00022 0.00000 -0.08199 -0.08175 -1.53446 D41 -2.84937 0.00012 0.00000 -0.06538 -0.06522 -2.91459 D42 2.89179 -0.00010 0.00000 -0.07594 -0.07590 2.81589 D43 1.54350 -0.00019 0.00000 -0.07948 -0.07915 1.46434 D44 1.11962 -0.00031 0.00000 -0.07534 -0.07499 1.04462 D45 0.73839 -0.00033 0.00000 -0.08672 -0.08631 0.65208 D46 -0.65827 0.00001 0.00000 -0.07011 -0.06977 -0.72805 D47 -1.36828 -0.00007 0.00000 -0.07648 -0.07656 -1.44483 D48 -2.71657 -0.00015 0.00000 -0.08003 -0.07981 -2.79638 D49 -3.14045 -0.00028 0.00000 -0.07588 -0.07565 3.06708 D50 2.76151 -0.00029 0.00000 -0.08727 -0.08697 2.67454 D51 1.36485 0.00005 0.00000 -0.07066 -0.07043 1.29441 D52 -0.43302 0.00014 0.00000 -0.07350 -0.07332 -0.50635 D53 1.33980 -0.00036 0.00000 -0.06938 -0.06949 1.27031 D54 1.76247 0.00038 0.00000 -0.07846 -0.07885 1.68362 D55 0.93385 -0.00015 0.00000 -0.07524 -0.07526 0.85859 D56 3.10253 0.00018 0.00000 -0.06716 -0.06734 3.03519 D57 -2.61057 0.00012 0.00000 -0.07436 -0.07401 -2.68458 D58 -0.83775 -0.00038 0.00000 -0.07023 -0.07018 -0.90793 D59 -0.41507 0.00036 0.00000 -0.07932 -0.07954 -0.49462 D60 -1.24370 -0.00017 0.00000 -0.07610 -0.07595 -1.31965 D61 0.92498 0.00017 0.00000 -0.06802 -0.06803 0.85696 D62 1.65120 -0.00012 0.00000 -0.07436 -0.07416 1.57703 D63 -2.85916 -0.00062 0.00000 -0.07023 -0.07034 -2.92950 D64 -2.43649 0.00012 0.00000 -0.07932 -0.07970 -2.51618 D65 3.01807 -0.00041 0.00000 -0.07610 -0.07611 2.94197 D66 -1.09643 -0.00008 0.00000 -0.06802 -0.06818 -1.16461 D67 -1.95336 -0.00013 0.00000 -0.02896 -0.02856 -1.98191 D68 1.93551 -0.00001 0.00000 -0.06510 -0.06363 1.87188 D69 -0.42903 -0.00046 0.00000 0.00094 0.00024 -0.42878 D70 -0.69170 -0.00007 0.00000 -0.00051 -0.00127 -0.69297 D71 0.81020 -0.00040 0.00000 -0.02742 -0.02681 0.78338 D72 -0.03170 -0.00002 0.00000 0.01668 0.01663 -0.01507 D73 -2.92521 -0.00032 0.00000 0.01939 0.01940 -2.90582 D74 2.84397 0.00024 0.00000 0.02195 0.02175 2.86572 D75 -0.04954 -0.00006 0.00000 0.02466 0.02452 -0.02503 D76 -2.81487 -0.00020 0.00000 0.01313 0.01264 -2.80223 D77 1.74026 0.00014 0.00000 0.00694 0.00699 1.74725 D78 1.64336 -0.00005 0.00000 0.03307 0.03316 1.67652 D79 2.15353 0.00012 0.00000 -0.01073 -0.01059 2.14294 D80 -0.08055 -0.00004 0.00000 0.00782 0.00795 -0.07260 D81 0.59318 -0.00043 0.00000 0.00840 0.00804 0.60122 D82 -1.13488 -0.00009 0.00000 0.00220 0.00239 -1.13249 D83 -1.23178 -0.00028 0.00000 0.02833 0.02856 -1.20322 D84 -0.72161 -0.00011 0.00000 -0.01547 -0.01519 -0.73680 D85 -2.95569 -0.00028 0.00000 0.00309 0.00335 -2.95233 D86 -0.61193 0.00002 0.00000 0.00539 0.00557 -0.60636 D87 0.77694 0.00031 0.00000 -0.01447 -0.01456 0.76238 D88 1.11919 0.00050 0.00000 0.00518 0.00486 1.12405 D89 1.11881 0.00040 0.00000 0.02786 0.02776 1.14656 D90 2.94896 -0.00018 0.00000 -0.00083 -0.00104 2.94791 D91 2.78005 -0.00027 0.00000 0.00756 0.00780 2.78786 D92 -2.11427 0.00002 0.00000 -0.01230 -0.01233 -2.12659 D93 -1.77201 0.00021 0.00000 0.00735 0.00709 -1.76492 D94 -1.77240 0.00011 0.00000 0.03003 0.02999 -1.74241 D95 0.05775 -0.00047 0.00000 0.00134 0.00119 0.05894 D96 -0.00577 -0.00008 0.00000 0.00468 0.00448 -0.00129 D97 -2.74632 -0.00046 0.00000 0.00527 0.00503 -2.74129 D98 1.61993 -0.00009 0.00000 0.06074 0.06096 1.68089 D99 -2.57428 0.00026 0.00000 -0.03780 -0.03693 -2.61121 D100 0.96836 -0.00013 0.00000 -0.03722 -0.03638 0.93198 D101 -0.94858 0.00025 0.00000 0.01826 0.01955 -0.92903 D102 2.69628 0.00002 0.00000 0.01770 0.01779 2.71407 D103 -0.04427 -0.00037 0.00000 0.01828 0.01834 -0.02593 D104 -1.96121 0.00001 0.00000 0.07376 0.07427 -1.88694 D105 -1.86640 -0.00007 0.00000 0.06969 0.06961 -1.79679 D106 1.67624 -0.00046 0.00000 0.07027 0.07015 1.74640 D107 -0.24070 -0.00009 0.00000 0.12575 0.12608 -0.11461 D108 -2.98036 0.00000 0.00000 -0.04443 -0.04364 -3.02400 D109 -0.84982 -0.00062 0.00000 -0.05168 -0.05143 -0.90125 D110 -0.42389 0.00044 0.00000 0.01640 0.01699 -0.40690 D111 1.70665 -0.00017 0.00000 0.00915 0.00920 1.71585 D112 -1.14244 0.00070 0.00000 0.00341 0.00396 -1.13847 D113 0.98810 0.00009 0.00000 -0.00384 -0.00382 0.98428 D114 2.65840 -0.00049 0.00000 -0.02365 -0.02364 2.63476 D115 0.56343 -0.00089 0.00000 -0.03861 -0.03841 0.52502 D116 -2.17714 -0.00090 0.00000 0.00913 0.00907 -2.16806 D117 -1.53377 -0.00037 0.00000 -0.04480 -0.04473 -1.57850 D118 -0.49015 0.00008 0.00000 -0.00192 -0.00114 -0.49129 D119 -2.58513 -0.00032 0.00000 -0.01688 -0.01591 -2.60104 D120 0.95750 -0.00033 0.00000 0.03087 0.03157 0.98907 D121 1.60086 0.00020 0.00000 -0.02307 -0.02223 1.57863 D122 -0.01435 0.00035 0.00000 -0.01435 -0.01406 -0.02842 D123 -2.10933 -0.00005 0.00000 -0.02931 -0.02883 -2.13816 D124 1.43329 -0.00007 0.00000 0.01843 0.01865 1.45194 D125 2.07666 0.00047 0.00000 -0.03550 -0.03515 2.04151 D126 1.08965 0.00007 0.00000 0.03079 0.03044 1.12008 D127 -1.00533 -0.00034 0.00000 0.01583 0.01567 -0.98966 D128 2.53729 -0.00035 0.00000 0.06357 0.06315 2.60044 D129 -3.10253 0.00019 0.00000 0.00964 0.00935 -3.09318 D130 1.10493 0.00010 0.00000 0.03229 0.03201 1.13694 D131 -0.99004 -0.00030 0.00000 0.01734 0.01724 -0.97280 D132 2.55258 -0.00032 0.00000 0.06508 0.06473 2.61730 D133 -3.08724 0.00022 0.00000 0.01114 0.01092 -3.07632 D134 -2.56354 0.00005 0.00000 -0.02355 -0.02308 -2.58663 D135 -0.42185 -0.00040 0.00000 -0.03343 -0.03359 -0.45544 D136 2.13114 -0.00013 0.00000 0.01744 0.01712 2.14826 D137 1.72123 -0.00074 0.00000 -0.05022 -0.05006 1.67118 D138 0.06781 0.00080 0.00000 -0.01443 -0.01425 0.05356 D139 2.20950 0.00035 0.00000 -0.02431 -0.02476 2.18474 D140 -1.52070 0.00062 0.00000 0.02656 0.02596 -1.49474 D141 -1.93060 0.00002 0.00000 -0.04110 -0.04122 -1.97182 D142 -1.19836 0.00066 0.00000 0.02671 0.02732 -1.17104 D143 0.94333 0.00021 0.00000 0.01684 0.01681 0.96014 D144 -2.78687 0.00048 0.00000 0.06771 0.06753 -2.71934 D145 3.08641 -0.00012 0.00000 0.00004 0.00035 3.08676 D146 -1.21624 0.00057 0.00000 0.02619 0.02674 -1.18950 D147 0.92546 0.00012 0.00000 0.01632 0.01623 0.94169 D148 -2.80474 0.00039 0.00000 0.06719 0.06695 -2.73779 D149 3.06854 -0.00022 0.00000 -0.00047 -0.00023 3.06831 D150 -3.13767 -0.00027 0.00000 -0.04141 -0.04150 3.10401 D151 1.05534 -0.00081 0.00000 -0.05362 -0.05358 1.00176 D152 1.12152 0.00021 0.00000 0.00663 0.00655 1.12807 D153 -0.96865 -0.00033 0.00000 -0.00558 -0.00553 -0.97418 Item Value Threshold Converged? Maximum Force 0.003213 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.205150 0.001800 NO RMS Displacement 0.037876 0.001200 NO Predicted change in Energy=-8.618746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.770134 -0.459129 2.847215 2 6 0 1.930386 1.827061 2.891768 3 8 0 1.367642 0.704801 3.497513 4 8 0 1.613884 2.938628 3.181779 5 8 0 1.305072 -1.526604 3.099664 6 6 0 5.692396 1.284463 2.250248 7 6 0 5.568703 -0.265035 2.100246 8 1 0 5.634673 1.780694 1.289705 9 1 0 6.668284 1.514725 2.665253 10 1 0 5.357323 -0.541947 1.075961 11 1 0 6.521222 -0.717350 2.355377 12 6 0 4.253489 -0.257117 4.236422 13 1 0 3.773422 -0.817145 5.014587 14 6 0 4.306144 1.136114 4.323878 15 1 0 3.853230 1.628365 5.161751 16 6 0 2.819363 -0.054574 1.880435 17 1 0 3.091452 -0.695994 1.078116 18 6 0 2.912460 1.312146 1.911149 19 1 0 3.290667 1.951334 1.149529 20 6 0 4.531254 -0.856262 3.035495 21 1 0 4.323895 -1.904694 2.911602 22 6 0 4.662735 1.856746 3.213928 23 1 0 4.535519 2.919976 3.212536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292233 0.000000 3 O 1.392703 1.393942 0.000000 4 O 3.417762 1.191579 2.269428 0.000000 5 O 1.191434 3.417793 2.267458 4.476651 0.000000 6 C 4.333662 3.854695 4.538190 4.498696 5.279415 7 C 3.876179 4.270915 4.532312 5.203245 4.557296 8 H 4.730466 4.036148 4.923364 4.592112 5.741047 9 H 5.284041 4.753582 5.426365 5.276482 6.180812 10 H 4.001516 4.544585 4.830720 5.528310 4.635264 11 H 4.783452 5.276126 5.466843 6.175036 5.330767 12 C 2.852676 3.398338 3.130398 4.276982 3.405434 13 H 2.973019 3.859400 3.225773 4.704107 3.203595 14 C 3.340161 2.858771 3.082808 3.435362 4.194663 15 H 3.748867 2.981549 3.130625 3.263702 4.549632 16 C 1.482973 2.313790 2.301974 3.479358 2.438538 17 H 2.220743 3.317109 3.284391 4.451862 2.822716 18 C 2.306197 1.480277 2.296058 2.438492 3.471997 19 H 3.317302 2.213866 3.280990 2.813608 4.454399 20 C 2.795881 3.739705 3.557924 4.788907 3.295714 21 H 2.935216 4.433426 3.986500 5.556520 3.048215 22 C 3.723559 2.751435 3.502147 3.235273 4.768020 23 H 4.381686 2.843251 3.876037 2.921857 5.497327 6 7 8 9 10 6 C 0.000000 7 C 1.561648 0.000000 8 H 1.082691 2.201439 0.000000 9 H 1.085176 2.166992 1.741041 0.000000 10 H 2.197043 1.081907 2.348887 2.911077 0.000000 11 H 2.169161 1.084883 2.856895 2.258276 1.738485 12 C 2.896862 2.508605 3.839725 3.382194 3.359776 13 H 3.967466 3.467166 4.907929 4.397410 4.254087 14 C 2.498728 2.915787 3.374415 2.911029 3.803923 15 H 3.460874 3.987559 4.264913 3.764299 4.864796 16 C 3.191254 2.766132 3.412205 4.229993 2.706650 17 H 3.472897 2.714268 3.556223 4.494442 2.271103 18 C 2.800678 3.094977 2.831285 3.836134 3.180024 19 H 2.724812 3.317469 2.354386 3.727780 3.239279 20 C 2.558821 1.516753 3.349455 3.213340 2.149642 21 H 3.532833 2.212765 4.234474 4.153225 2.508911 22 C 1.521968 2.561838 2.157100 2.107190 3.287413 23 H 2.222446 3.528307 2.490659 2.612075 4.150329 11 12 13 14 15 11 H 0.000000 12 C 2.982072 0.000000 13 H 3.825148 1.072210 0.000000 14 C 3.495267 1.396966 2.139180 0.000000 15 H 4.527283 2.138103 2.451234 1.072135 0.000000 16 C 3.790594 2.765578 3.363726 3.098172 3.829910 17 H 3.659941 3.393795 3.996944 3.920085 4.760150 18 C 4.164054 3.109316 3.860889 2.791882 3.398744 19 H 4.360324 3.915762 4.778724 3.431074 4.064322 20 C 2.107564 1.370530 2.119586 2.383310 3.339768 21 H 2.558792 2.115328 2.430705 3.352812 4.215116 22 C 3.288928 2.383567 3.344090 1.370568 2.121667 23 H 4.231770 3.349897 4.218324 2.114204 2.435820 16 17 18 19 20 16 C 0.000000 17 H 1.062623 0.000000 18 C 1.370231 2.181423 0.000000 19 H 2.186326 2.655773 1.063798 0.000000 20 C 2.215274 2.435169 2.930297 3.602571 0.000000 21 H 2.598050 2.518242 3.652548 4.363646 1.075898 22 C 2.971425 3.680638 2.248841 2.480576 2.722046 23 H 3.683428 4.440306 2.629268 2.596907 3.780388 21 22 23 21 H 0.000000 22 C 3.788752 0.000000 23 H 4.838676 1.070815 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 -1.480166 -1.126136 -0.210995 2 6 0 -1.434768 1.165589 -0.227359 3 8 0 -2.001656 0.033864 0.356517 4 8 0 -1.831812 2.267410 -0.007799 5 8 0 -1.916822 -2.208278 0.029454 6 6 0 2.394494 0.797292 -0.471861 7 6 0 2.360875 -0.760146 -0.581416 8 1 0 2.410695 1.262312 -1.449467 9 1 0 3.311194 1.088733 0.030463 10 1 0 2.267817 -1.076597 -1.611814 11 1 0 3.303189 -1.155871 -0.217522 12 6 0 0.837190 -0.758274 1.411441 13 1 0 0.308107 -1.319592 2.156175 14 6 0 0.814026 0.637758 1.456949 15 1 0 0.255555 1.130011 2.228487 16 6 0 -0.358964 -0.696409 -1.081311 17 1 0 0.023353 -1.345774 -1.830527 18 6 0 -0.334924 0.673598 -1.087306 19 1 0 0.087478 1.309224 -1.828402 20 6 0 1.263500 -1.376526 0.264978 21 1 0 1.120133 -2.437271 0.156241 22 6 0 1.246335 1.343643 0.364570 23 1 0 1.069214 2.398537 0.314847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367206 0.8927143 0.6716703 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3480253247 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610133758 A.U. after 13 cycles Convg = 0.3930D-08 -V/T = 2.0019 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 0.000375279 -0.001113535 0.000122282 2 6 -0.000174128 -0.001176250 -0.001451415 3 8 -0.000200733 -0.000373886 0.000291833 4 8 0.000282183 0.000524822 0.000457311 5 8 0.000101748 -0.000416513 0.000083310 6 6 -0.001397899 0.000605642 0.001099917 7 6 0.000381237 0.001351813 -0.000936921 8 1 -0.000269236 -0.001115104 0.000414150 9 1 -0.000196090 0.000393580 -0.000137599 10 1 0.000326002 0.000023595 -0.000031353 11 1 0.000027978 0.000210567 0.000080026 12 6 -0.000678828 0.000713069 0.000191786 13 1 0.000114456 0.000026096 0.000121118 14 6 -0.000812318 0.000662211 -0.000633651 15 1 0.000161368 0.000004716 0.000214208 16 6 -0.001128084 0.003557567 0.002079137 17 1 0.000194331 -0.001187947 -0.001501195 18 6 -0.000163583 0.001629659 0.001184184 19 1 0.000767481 -0.000121652 -0.001180128 20 6 0.000047129 -0.002739893 -0.000184005 21 1 0.000093348 0.001157290 0.000599381 22 6 0.002505819 -0.004739441 -0.000877027 23 1 -0.000357460 0.002123593 -0.000005350 ------------------------------------------------------------------- Cartesian Forces: Max 0.004739441 RMS 0.001130713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001793649 RMS 0.000292310 Search for a saddle point. Step number 21 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 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02833 0.00084 0.00269 0.00471 0.00560 Eigenvalues --- 0.00723 0.00853 0.00977 0.01091 0.01197 Eigenvalues --- 0.01272 0.01357 0.01471 0.01579 0.01840 Eigenvalues --- 0.02152 0.02378 0.02621 0.02694 0.02903 Eigenvalues --- 0.03050 0.03234 0.03435 0.03454 0.03667 Eigenvalues --- 0.03910 0.04351 0.04536 0.05135 0.05790 Eigenvalues --- 0.07095 0.07295 0.08451 0.09671 0.11358 Eigenvalues --- 0.12171 0.12590 0.12832 0.13153 0.16302 Eigenvalues --- 0.18386 0.19540 0.21002 0.23820 0.24689 Eigenvalues --- 0.25751 0.26495 0.26762 0.27844 0.28127 Eigenvalues --- 0.28582 0.30286 0.32692 0.35237 0.37546 Eigenvalues --- 0.39629 0.40389 0.40455 0.40585 0.40760 Eigenvalues --- 0.52841 0.63564 0.66980 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R24 R27 1 0.37372 0.32351 0.27037 0.22945 0.22218 R23 R25 R30 D76 D91 1 0.21514 0.21027 0.20313 -0.12998 0.11582 RFO step: Lambda0=1.099792631D-06 Lambda=-3.64560772D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02104707 RMS(Int)= 0.00032276 Iteration 2 RMS(Cart)= 0.00033294 RMS(Int)= 0.00014558 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63183 -0.00004 0.00000 0.00285 0.00288 2.63471 R2 2.25148 0.00035 0.00000 0.00024 0.00024 2.25173 R3 2.80241 0.00000 0.00000 -0.00399 -0.00402 2.79840 R4 2.63417 0.00070 0.00000 0.00376 0.00380 2.63797 R5 2.25176 0.00053 0.00000 0.00016 0.00016 2.25192 R6 2.79732 -0.00060 0.00000 0.00030 0.00030 2.79762 R7 2.95109 -0.00064 0.00000 0.00009 0.00062 2.95170 R8 2.04599 -0.00062 0.00000 -0.00159 -0.00105 2.04494 R9 2.05069 -0.00015 0.00000 -0.00031 -0.00031 2.05038 R10 2.87610 -0.00159 0.00000 -0.01185 -0.01175 2.86435 R11 2.04451 -0.00004 0.00000 -0.00033 -0.00033 2.04418 R12 2.05013 -0.00004 0.00000 0.00023 0.00023 2.05036 R13 2.86625 0.00103 0.00000 0.00246 0.00277 2.86902 R14 6.44813 -0.00055 0.00000 -0.13292 -0.13344 6.31469 R15 2.02618 0.00002 0.00000 0.00004 0.00004 2.02622 R16 2.63988 -0.00033 0.00000 -0.00061 -0.00046 2.63942 R17 2.58993 0.00038 0.00000 0.00093 0.00101 2.59094 R18 2.02604 0.00010 0.00000 0.00008 0.00008 2.02612 R19 2.59000 -0.00051 0.00000 -0.00011 -0.00005 2.58995 R20 2.00807 0.00150 0.00000 0.00484 0.00483 2.01290 R21 2.58936 0.00005 0.00000 0.00084 0.00115 2.59051 R22 4.18626 0.00001 0.00000 0.01956 0.01951 4.20577 R23 4.90960 -0.00020 0.00000 0.01710 0.01711 4.92672 R24 5.61518 -0.00047 0.00000 -0.02503 -0.02523 5.58995 R25 4.60180 0.00045 0.00000 0.03585 0.03607 4.63787 R26 2.01029 0.00064 0.00000 0.00181 0.00185 2.01214 R27 5.53746 0.00013 0.00000 0.02482 0.02432 5.56178 R28 4.24969 -0.00020 0.00000 -0.02172 -0.02178 4.22791 R29 4.96860 0.00038 0.00000 -0.02045 -0.02038 4.94822 R30 4.68761 0.00012 0.00000 -0.02526 -0.02524 4.66237 R31 2.03315 -0.00098 0.00000 -0.00273 -0.00257 2.03058 R32 2.02355 0.00179 0.00000 0.00680 0.00690 2.03045 A1 2.13772 0.00037 0.00000 0.00159 0.00160 2.13932 A2 1.85551 -0.00033 0.00000 -0.00364 -0.00368 1.85184 A3 2.28991 -0.00004 0.00000 0.00204 0.00206 2.29198 A4 2.13891 -0.00006 0.00000 -0.00134 -0.00135 2.13756 A5 1.85007 0.00026 0.00000 0.00215 0.00213 1.85220 A6 2.29421 -0.00020 0.00000 -0.00083 -0.00084 2.29336 A7 1.93186 -0.00012 0.00000 0.00054 0.00061 1.93246 A8 1.94478 -0.00039 0.00000 -0.00496 -0.00464 1.94013 A9 1.89494 0.00002 0.00000 0.00351 0.00361 1.89856 A10 1.96094 0.00040 0.00000 0.00204 0.00151 1.96245 A11 1.86500 0.00002 0.00000 -0.00291 -0.00308 1.86192 A12 1.93193 0.00019 0.00000 0.00072 0.00084 1.93278 A13 1.86133 -0.00025 0.00000 0.00173 0.00188 1.86322 A14 1.93946 0.00005 0.00000 -0.00053 -0.00038 1.93908 A15 1.89816 -0.00005 0.00000 0.00158 0.00166 1.89982 A16 1.96245 -0.00027 0.00000 -0.00058 -0.00095 1.96149 A17 1.86238 -0.00009 0.00000 0.00006 -0.00001 1.86238 A18 1.92876 0.00028 0.00000 0.00267 0.00279 1.93155 A19 1.86818 0.00008 0.00000 -0.00329 -0.00318 1.86499 A20 1.20669 0.00007 0.00000 0.03512 0.03504 1.24172 A21 2.08559 0.00005 0.00000 0.00041 0.00043 2.08602 A22 2.09249 0.00018 0.00000 0.00180 0.00181 2.09430 A23 2.07512 -0.00020 0.00000 -0.00104 -0.00109 2.07403 A24 2.08393 -0.00012 0.00000 0.00167 0.00169 2.08562 A25 2.07544 0.00014 0.00000 -0.00115 -0.00121 2.07423 A26 2.09601 0.00002 0.00000 0.00036 0.00039 2.09640 A27 2.10449 -0.00040 0.00000 -0.00431 -0.00428 2.10021 A28 1.88132 0.00054 0.00000 0.00791 0.00792 1.88924 A29 1.67911 -0.00012 0.00000 -0.02389 -0.02371 1.65540 A30 1.52749 -0.00024 0.00000 -0.03332 -0.03311 1.49438 A31 1.89846 0.00036 0.00000 0.01359 0.01357 1.91203 A32 1.55348 0.00013 0.00000 -0.02501 -0.02522 1.52826 A33 0.94140 -0.00012 0.00000 0.01601 0.01631 0.95772 A34 1.21037 -0.00007 0.00000 0.01547 0.01543 1.22579 A35 1.54472 -0.00017 0.00000 0.01242 0.01243 1.55715 A36 0.67594 -0.00023 0.00000 0.01086 0.01094 0.68688 A37 2.21630 -0.00008 0.00000 -0.00029 -0.00036 2.21594 A38 1.28861 0.00007 0.00000 0.01872 0.01887 1.30748 A39 2.17519 -0.00013 0.00000 -0.01329 -0.01337 2.16181 A40 2.29435 -0.00017 0.00000 0.00153 0.00097 2.29532 A41 1.06944 -0.00005 0.00000 0.00159 0.00161 1.07106 A42 1.49140 -0.00026 0.00000 -0.00065 -0.00059 1.49081 A43 1.89308 -0.00035 0.00000 -0.00548 -0.00552 1.88756 A44 2.09572 0.00047 0.00000 0.00954 0.00957 2.10529 A45 1.94952 -0.00013 0.00000 -0.01835 -0.01832 1.93119 A46 1.61916 0.00024 0.00000 0.01491 0.01503 1.63420 A47 1.43936 0.00013 0.00000 0.02291 0.02311 1.46247 A48 2.22361 -0.00012 0.00000 -0.00591 -0.00591 2.21769 A49 2.29559 0.00019 0.00000 0.00150 0.00115 2.29674 A50 2.12108 -0.00022 0.00000 0.01257 0.01248 2.13356 A51 1.33612 -0.00007 0.00000 -0.01165 -0.01163 1.32449 A52 1.07806 -0.00014 0.00000 -0.00388 -0.00381 1.07425 A53 1.49230 0.00023 0.00000 -0.00043 -0.00034 1.49196 A54 2.10427 -0.00027 0.00000 -0.00398 -0.00415 2.10012 A55 1.63684 -0.00003 0.00000 0.00066 0.00056 1.63740 A56 1.45366 -0.00003 0.00000 -0.00691 -0.00683 1.44682 A57 1.42308 -0.00019 0.00000 0.01180 0.01154 1.43462 A58 2.02714 0.00039 0.00000 0.00574 0.00601 2.03315 A59 1.71334 -0.00021 0.00000 -0.00149 -0.00146 1.71188 A60 2.16003 0.00011 0.00000 -0.00219 -0.00236 2.15767 A61 1.47139 -0.00015 0.00000 -0.01118 -0.01108 1.46031 A62 2.08041 -0.00010 0.00000 -0.00153 -0.00159 2.07883 A63 0.81791 0.00024 0.00000 -0.00373 -0.00361 0.81431 A64 1.42793 0.00002 0.00000 0.01122 0.01128 1.43921 A65 2.17785 0.00017 0.00000 -0.00208 -0.00219 2.17566 A66 2.08414 0.00032 0.00000 0.01066 0.01065 2.09479 A67 1.46427 0.00025 0.00000 -0.01040 -0.01057 1.45370 A68 1.63953 0.00020 0.00000 -0.00033 -0.00046 1.63907 A69 1.43195 -0.00003 0.00000 0.00349 0.00342 1.43537 A70 2.04081 -0.00010 0.00000 -0.00497 -0.00488 2.03593 A71 1.43420 -0.00002 0.00000 0.01057 0.01066 1.44486 A72 1.71058 -0.00002 0.00000 0.00072 0.00069 1.71126 A73 2.15330 0.00012 0.00000 0.00314 0.00298 2.15627 A74 2.08542 -0.00020 0.00000 -0.00477 -0.00481 2.08061 A75 0.80641 0.00016 0.00000 0.00341 0.00352 0.80993 A76 2.17049 -0.00016 0.00000 0.00176 0.00172 2.17221 A77 1.46595 -0.00018 0.00000 -0.01071 -0.01066 1.45529 A78 3.65797 -0.00028 0.00000 -0.02932 -0.02950 3.62847 A79 3.38930 0.00029 0.00000 0.00687 0.00697 3.39626 D1 -3.00004 -0.00005 0.00000 -0.01030 -0.01038 -3.01042 D2 0.14994 -0.00003 0.00000 -0.00942 -0.00949 0.14046 D3 -2.83654 -0.00011 0.00000 -0.00131 -0.00124 -2.83778 D4 -0.08864 0.00001 0.00000 0.00650 0.00659 -0.08205 D5 1.83803 0.00013 0.00000 0.00310 0.00278 1.84081 D6 2.23272 -0.00014 0.00000 -0.00322 -0.00347 2.22925 D7 0.76066 0.00025 0.00000 0.01004 0.01026 0.77092 D8 0.31446 -0.00008 0.00000 -0.00032 -0.00022 0.31424 D9 3.06235 0.00003 0.00000 0.00750 0.00761 3.06996 D10 -1.29416 0.00016 0.00000 0.00409 0.00379 -1.29037 D11 -0.89947 -0.00011 0.00000 -0.00223 -0.00245 -0.90192 D12 -2.37153 0.00027 0.00000 0.01103 0.01127 -2.36025 D13 2.99362 0.00013 0.00000 0.01694 0.01702 3.01064 D14 -0.15023 -0.00006 0.00000 0.00791 0.00797 -0.14225 D15 0.09054 0.00005 0.00000 -0.00379 -0.00380 0.08674 D16 2.86513 0.00001 0.00000 -0.01006 -0.01014 2.85499 D17 -0.76966 0.00018 0.00000 0.00036 0.00016 -0.76950 D18 -1.82786 0.00020 0.00000 -0.00491 -0.00470 -1.83256 D19 -2.20228 -0.00015 0.00000 -0.01226 -0.01204 -2.21432 D20 -3.05359 -0.00017 0.00000 -0.01395 -0.01398 -3.06756 D21 -0.27900 -0.00020 0.00000 -0.02022 -0.02031 -0.29931 D22 2.36940 -0.00003 0.00000 -0.00980 -0.01001 2.35939 D23 1.31120 -0.00001 0.00000 -0.01507 -0.01488 1.29632 D24 0.93678 -0.00037 0.00000 -0.02242 -0.02221 0.91456 D25 -0.09164 -0.00003 0.00000 0.05458 0.05457 -0.03706 D26 1.95339 -0.00014 0.00000 0.05531 0.05535 2.00874 D27 -2.26399 -0.00023 0.00000 0.05191 0.05190 -2.21208 D28 -2.14098 0.00015 0.00000 0.05887 0.05882 -2.08216 D29 -0.09595 0.00005 0.00000 0.05959 0.05960 -0.03635 D30 1.96986 -0.00005 0.00000 0.05619 0.05615 2.02601 D31 2.08786 0.00022 0.00000 0.05326 0.05325 2.14111 D32 -2.15030 0.00011 0.00000 0.05398 0.05403 -2.09627 D33 -0.08449 0.00002 0.00000 0.05058 0.05058 -0.03391 D34 1.02399 0.00039 0.00000 0.00720 0.00709 1.03108 D35 3.09136 0.00021 0.00000 0.00690 0.00701 3.09838 D36 -1.17164 0.00002 0.00000 0.00769 0.00795 -1.16370 D37 0.62935 0.00004 0.00000 -0.03783 -0.03792 0.59143 D38 -0.72220 -0.00001 0.00000 -0.04146 -0.04145 -0.76364 D39 -1.14191 -0.00012 0.00000 -0.04044 -0.04044 -1.18235 D40 -1.53446 -0.00015 0.00000 -0.04580 -0.04580 -1.58026 D41 -2.91459 0.00006 0.00000 -0.03662 -0.03661 -2.95120 D42 2.81589 -0.00003 0.00000 -0.04227 -0.04225 2.77364 D43 1.46434 -0.00008 0.00000 -0.04590 -0.04578 1.41856 D44 1.04462 -0.00019 0.00000 -0.04488 -0.04477 0.99986 D45 0.65208 -0.00022 0.00000 -0.05024 -0.05014 0.60194 D46 -0.72805 -0.00002 0.00000 -0.04105 -0.04095 -0.76899 D47 -1.44483 -0.00005 0.00000 -0.04438 -0.04440 -1.48924 D48 -2.79638 -0.00010 0.00000 -0.04800 -0.04793 -2.84432 D49 3.06708 -0.00020 0.00000 -0.04699 -0.04692 3.02016 D50 2.67454 -0.00024 0.00000 -0.05235 -0.05229 2.62225 D51 1.29441 -0.00003 0.00000 -0.04316 -0.04310 1.25131 D52 -0.50635 0.00019 0.00000 -0.03596 -0.03586 -0.54221 D53 1.27031 -0.00013 0.00000 -0.03807 -0.03803 1.23228 D54 1.68362 0.00022 0.00000 -0.04411 -0.04412 1.63951 D55 0.85859 -0.00003 0.00000 -0.04072 -0.04066 0.81793 D56 3.03519 0.00013 0.00000 -0.03632 -0.03630 2.99889 D57 -2.68458 0.00011 0.00000 -0.03687 -0.03679 -2.72137 D58 -0.90793 -0.00020 0.00000 -0.03898 -0.03895 -0.94688 D59 -0.49462 0.00014 0.00000 -0.04501 -0.04504 -0.53965 D60 -1.31965 -0.00011 0.00000 -0.04162 -0.04158 -1.36123 D61 0.85696 0.00005 0.00000 -0.03723 -0.03722 0.81973 D62 1.57703 0.00002 0.00000 -0.03648 -0.03644 1.54060 D63 -2.92950 -0.00029 0.00000 -0.03859 -0.03860 -2.96810 D64 -2.51618 0.00005 0.00000 -0.04463 -0.04469 -2.56087 D65 2.94197 -0.00020 0.00000 -0.04123 -0.04123 2.90074 D66 -1.16461 -0.00003 0.00000 -0.03684 -0.03687 -1.20148 D67 -1.98191 -0.00011 0.00000 -0.02024 -0.02016 -2.00208 D68 1.87188 0.00006 0.00000 -0.03424 -0.03389 1.83799 D69 -0.42878 -0.00026 0.00000 -0.00149 -0.00168 -0.43046 D70 -0.69297 -0.00004 0.00000 -0.00109 -0.00129 -0.69427 D71 0.78338 -0.00026 0.00000 -0.01665 -0.01645 0.76693 D72 -0.01507 -0.00001 0.00000 0.01119 0.01118 -0.00389 D73 -2.90582 -0.00019 0.00000 0.00724 0.00725 -2.89857 D74 2.86572 0.00017 0.00000 0.01644 0.01640 2.88212 D75 -0.02503 -0.00001 0.00000 0.01250 0.01247 -0.01256 D76 -2.80223 -0.00016 0.00000 0.00637 0.00627 -2.79596 D77 1.74725 0.00007 0.00000 0.00748 0.00751 1.75476 D78 1.67652 0.00003 0.00000 0.02120 0.02116 1.69768 D79 2.14294 0.00009 0.00000 -0.00155 -0.00148 2.14146 D80 -0.07260 0.00001 0.00000 0.00835 0.00839 -0.06420 D81 0.60122 -0.00031 0.00000 0.00131 0.00124 0.60246 D82 -1.13249 -0.00008 0.00000 0.00242 0.00249 -1.13000 D83 -1.20322 -0.00013 0.00000 0.01614 0.01613 -1.18708 D84 -0.73680 -0.00006 0.00000 -0.00661 -0.00650 -0.74330 D85 -2.95233 -0.00015 0.00000 0.00329 0.00337 -2.94897 D86 -0.60636 -0.00004 0.00000 0.00398 0.00403 -0.60233 D87 0.76238 0.00016 0.00000 -0.00460 -0.00464 0.75774 D88 1.12405 0.00025 0.00000 0.00650 0.00641 1.13047 D89 1.14656 0.00024 0.00000 0.01925 0.01923 1.16580 D90 2.94791 -0.00009 0.00000 0.00265 0.00258 2.95050 D91 2.78786 -0.00020 0.00000 -0.00019 -0.00012 2.78774 D92 -2.12659 0.00000 0.00000 -0.00877 -0.00878 -2.13538 D93 -1.76492 0.00009 0.00000 0.00233 0.00227 -1.76265 D94 -1.74241 0.00008 0.00000 0.01508 0.01509 -1.72732 D95 0.05894 -0.00025 0.00000 -0.00152 -0.00156 0.05738 D96 -0.00129 -0.00004 0.00000 -0.00157 -0.00162 -0.00291 D97 -2.74129 -0.00016 0.00000 0.00109 0.00103 -2.74026 D98 1.68089 -0.00010 0.00000 0.02618 0.02628 1.70716 D99 -2.61121 0.00019 0.00000 -0.01808 -0.01785 -2.62906 D100 0.93198 0.00007 0.00000 -0.01541 -0.01519 0.91678 D101 -0.92903 0.00013 0.00000 0.00968 0.01006 -0.91898 D102 2.71407 0.00001 0.00000 0.00591 0.00593 2.72000 D103 -0.02593 -0.00011 0.00000 0.00857 0.00858 -0.01735 D104 -1.88694 -0.00006 0.00000 0.03366 0.03383 -1.85311 D105 -1.79679 -0.00012 0.00000 0.03771 0.03757 -1.75922 D106 1.74640 -0.00024 0.00000 0.04038 0.04022 1.78662 D107 -0.11461 -0.00019 0.00000 0.06547 0.06547 -0.04914 D108 -3.02400 -0.00012 0.00000 -0.02548 -0.02526 -3.04926 D109 -0.90125 -0.00044 0.00000 -0.02967 -0.02964 -0.93088 D110 -0.40690 0.00012 0.00000 0.00913 0.00931 -0.39759 D111 1.71585 -0.00019 0.00000 0.00495 0.00494 1.72079 D112 -1.13847 0.00036 0.00000 0.00287 0.00304 -1.13543 D113 0.98428 0.00004 0.00000 -0.00132 -0.00134 0.98294 D114 2.63476 -0.00029 0.00000 -0.01851 -0.01853 2.61624 D115 0.52502 -0.00057 0.00000 -0.02964 -0.02960 0.49541 D116 -2.16806 -0.00058 0.00000 -0.00383 -0.00387 -2.17194 D117 -1.57850 -0.00027 0.00000 -0.03171 -0.03173 -1.61023 D118 -0.49129 0.00001 0.00000 -0.00060 -0.00034 -0.49163 D119 -2.60104 -0.00027 0.00000 -0.01173 -0.01142 -2.61245 D120 0.98907 -0.00029 0.00000 0.01408 0.01431 1.00338 D121 1.57863 0.00002 0.00000 -0.01380 -0.01354 1.56509 D122 -0.02842 0.00016 0.00000 -0.00993 -0.00986 -0.03827 D123 -2.13816 -0.00012 0.00000 -0.02106 -0.02094 -2.15910 D124 1.45194 -0.00013 0.00000 0.00475 0.00479 1.45673 D125 2.04151 0.00018 0.00000 -0.02314 -0.02306 2.01845 D126 1.12008 0.00008 0.00000 0.01728 0.01720 1.13728 D127 -0.98966 -0.00020 0.00000 0.00615 0.00612 -0.98354 D128 2.60044 -0.00021 0.00000 0.03196 0.03185 2.63229 D129 -3.09318 0.00010 0.00000 0.00407 0.00400 -3.08918 D130 1.13694 0.00010 0.00000 0.01851 0.01845 1.15540 D131 -0.97280 -0.00018 0.00000 0.00737 0.00737 -0.96543 D132 2.61730 -0.00019 0.00000 0.03319 0.03310 2.65041 D133 -3.07632 0.00011 0.00000 0.00530 0.00525 -3.07107 D134 -2.58663 -0.00001 0.00000 -0.01365 -0.01349 -2.60011 D135 -0.45544 -0.00021 0.00000 -0.01760 -0.01764 -0.47308 D136 2.14826 -0.00011 0.00000 0.00640 0.00633 2.15459 D137 1.67118 -0.00039 0.00000 -0.02861 -0.02858 1.64259 D138 0.05356 0.00038 0.00000 -0.00423 -0.00414 0.04942 D139 2.18474 0.00018 0.00000 -0.00817 -0.00829 2.17645 D140 -1.49474 0.00028 0.00000 0.01583 0.01567 -1.47907 D141 -1.97182 0.00000 0.00000 -0.01919 -0.01924 -1.99106 D142 -1.17104 0.00030 0.00000 0.01399 0.01420 -1.15684 D143 0.96014 0.00010 0.00000 0.01004 0.01004 0.97019 D144 -2.71934 0.00020 0.00000 0.03404 0.03401 -2.68533 D145 3.08676 -0.00008 0.00000 -0.00098 -0.00090 3.08586 D146 -1.18950 0.00024 0.00000 0.01381 0.01399 -1.17551 D147 0.94169 0.00004 0.00000 0.00987 0.00983 0.95152 D148 -2.73779 0.00014 0.00000 0.03387 0.03380 -2.70399 D149 3.06831 -0.00013 0.00000 -0.00115 -0.00111 3.06720 D150 3.10401 -0.00007 0.00000 -0.02318 -0.02323 3.08079 D151 1.00176 -0.00044 0.00000 -0.03413 -0.03415 0.96762 D152 1.12807 0.00019 0.00000 0.00561 0.00561 1.13368 D153 -0.97418 -0.00018 0.00000 -0.00534 -0.00531 -0.97949 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.107803 0.001800 NO RMS Displacement 0.021032 0.001200 NO Predicted change in Energy=-2.082002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.781765 -0.468878 2.824069 2 6 0 1.925816 1.820400 2.915365 3 8 0 1.366432 0.680430 3.495232 4 8 0 1.610400 2.923135 3.238719 5 8 0 1.330896 -1.546728 3.058119 6 6 0 5.679736 1.274525 2.232047 7 6 0 5.576711 -0.279929 2.118802 8 1 0 5.588620 1.743827 1.261241 9 1 0 6.662818 1.532690 2.611724 10 1 0 5.397155 -0.584880 1.096594 11 1 0 6.525623 -0.716492 2.412424 12 6 0 4.240274 -0.249976 4.240129 13 1 0 3.750986 -0.800234 5.019548 14 6 0 4.309636 1.142727 4.320153 15 1 0 3.869581 1.645916 5.158436 16 6 0 2.823065 -0.031514 1.866302 17 1 0 3.101933 -0.658361 1.051499 18 6 0 2.910942 1.335354 1.922418 19 1 0 3.285044 1.985935 1.167073 20 6 0 4.520967 -0.858342 3.043916 21 1 0 4.298625 -1.902738 2.923774 22 6 0 4.670359 1.851988 3.204259 23 1 0 4.555968 2.920349 3.202315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295622 0.000000 3 O 1.394227 1.395954 0.000000 4 O 3.421557 1.191666 2.270473 0.000000 5 O 1.191564 3.422260 2.269926 4.482233 0.000000 6 C 4.310930 3.854454 4.533561 4.504530 5.249216 7 C 3.864546 4.286599 4.532472 5.219718 4.529244 8 H 4.672327 4.019717 4.893710 4.596457 5.673160 9 H 5.279776 4.755435 5.436785 5.277630 6.173449 10 H 4.008575 4.598206 4.858107 5.588773 4.615972 11 H 4.768118 5.277026 5.453542 6.171634 5.300133 12 C 2.845594 3.376118 3.111188 4.241189 3.397528 13 H 2.967786 3.824468 3.194057 4.649402 3.203326 14 C 3.350473 2.848732 3.091386 3.409579 4.206993 15 H 3.778967 2.973219 3.156606 3.228080 4.587944 16 C 1.480848 2.309800 2.298273 3.476210 2.437800 17 H 2.218277 3.316852 3.282705 4.453730 2.819981 18 C 2.311550 1.480435 2.299604 2.438258 3.477464 19 H 3.321383 2.220682 3.287208 2.823914 4.458078 20 C 2.775471 3.731889 3.538728 4.775868 3.263530 21 H 2.898358 4.414981 3.949313 5.533064 2.992024 22 C 3.724907 2.759886 3.517548 3.242204 4.767037 23 H 4.396149 2.865297 3.908475 2.945794 5.511503 6 7 8 9 10 6 C 0.000000 7 C 1.561974 0.000000 8 H 1.082133 2.197985 0.000000 9 H 1.085013 2.169835 1.738472 0.000000 10 H 2.196928 1.081732 2.342358 2.895103 0.000000 11 H 2.170762 1.085005 2.873390 2.262158 1.738438 12 C 2.903196 2.507388 3.829760 3.420280 3.366355 13 H 3.974274 3.466745 4.896327 4.440598 4.259791 14 C 2.500945 2.911250 3.369579 2.933984 3.815580 15 H 3.460974 3.982781 4.260611 3.781631 4.879394 16 C 3.162290 2.776335 3.341591 4.212611 2.743101 17 H 3.431445 2.721558 3.463829 4.462612 2.296842 18 C 2.786717 3.123144 2.788184 3.819772 3.248160 19 H 2.715662 3.360307 2.318177 3.701594 3.327923 20 C 2.559492 1.518221 3.330030 3.239035 2.152801 21 H 3.532839 2.216979 4.210172 4.181979 2.506413 22 C 1.515751 2.558273 2.151795 2.103079 3.302848 23 H 2.216531 3.529546 2.493660 2.590986 4.174720 11 12 13 14 15 11 H 0.000000 12 C 2.963270 0.000000 13 H 3.808244 1.072231 0.000000 14 C 3.465072 1.396723 2.139238 0.000000 15 H 4.491783 2.138950 2.452958 1.072178 0.000000 16 C 3.804784 2.773312 3.375638 3.100020 3.840197 17 H 3.684719 3.410273 4.023284 3.922571 4.771363 18 C 4.185224 3.106795 3.854688 2.782550 3.389284 19 H 4.399473 3.918601 4.777175 3.420921 4.048243 20 C 2.106550 1.371066 2.121171 2.382796 3.341677 21 H 2.574526 2.113722 2.430575 3.350351 4.215536 22 C 3.265899 2.382488 3.342873 1.370544 2.121913 23 H 4.210710 3.350773 4.218183 2.114280 2.433457 16 17 18 19 20 16 C 0.000000 17 H 1.065180 0.000000 18 C 1.370839 2.184005 0.000000 19 H 2.184593 2.653147 1.064779 0.000000 20 C 2.225599 2.454257 2.943168 3.624907 0.000000 21 H 2.607107 2.546755 3.662461 4.385786 1.074539 22 C 2.958074 3.660080 2.237314 2.467218 2.719175 23 H 3.674422 4.421244 2.618484 2.574993 3.782171 21 22 23 21 H 0.000000 22 C 3.783494 0.000000 23 H 4.837973 1.074469 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 -1.464072 -1.139005 -0.218664 2 6 0 -1.444789 1.156524 -0.226234 3 8 0 -2.003446 0.014209 0.349706 4 8 0 -1.846634 2.253474 0.008903 5 8 0 -1.882297 -2.228600 0.021533 6 6 0 2.382209 0.787478 -0.499564 7 6 0 2.369235 -0.773756 -0.545880 8 1 0 2.368577 1.208001 -1.496553 9 1 0 3.306655 1.115494 -0.035821 10 1 0 2.311744 -1.132676 -1.564710 11 1 0 3.303341 -1.144404 -0.136857 12 6 0 0.820902 -0.723874 1.425710 13 1 0 0.281790 -1.265330 2.177950 14 6 0 0.811951 0.672706 1.443590 15 1 0 0.263030 1.187380 2.207371 16 6 0 -0.352526 -0.687779 -1.086864 17 1 0 0.040025 -1.333598 -1.837483 18 6 0 -0.339323 0.682993 -1.089599 19 1 0 0.077864 1.319277 -1.834483 20 6 0 1.253760 -1.367908 0.295367 21 1 0 1.097486 -2.427176 0.205022 22 6 0 1.250177 1.350959 0.336195 23 1 0 1.083364 2.410338 0.270070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2352681 0.8961966 0.6731792 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7115415202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610328391 A.U. after 12 cycles Convg = 0.7637D-08 -V/T = 2.0019 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 -0.000270090 0.001136065 0.000061157 2 6 -0.000277158 -0.000739996 0.000290532 3 8 0.000513652 0.000272766 -0.000323558 4 8 -0.000190218 0.000093916 -0.000093319 5 8 -0.000116145 -0.000156091 0.000036391 6 6 0.000642107 -0.000949358 -0.000684423 7 6 0.000076610 0.000659704 0.000186657 8 1 -0.000208038 -0.000429027 0.000191978 9 1 0.000106296 -0.000145754 0.000015943 10 1 -0.000053081 0.000004347 0.000055989 11 1 0.000074745 0.000320717 0.000034799 12 6 -0.000309053 0.000575240 -0.000362199 13 1 0.000052071 0.000008114 -0.000019824 14 6 0.000144226 -0.000277598 -0.000087350 15 1 -0.000029973 0.000017172 -0.000068539 16 6 0.000539768 0.000692682 -0.000397478 17 1 0.000262103 0.000102084 0.000029397 18 6 -0.000533343 -0.000954422 0.000976669 19 1 -0.000191528 0.000013724 -0.000261601 20 6 0.000088161 -0.000857486 -0.000256651 21 1 0.000141643 0.000282786 0.000092697 22 6 -0.000384237 0.000698581 0.000516756 23 1 -0.000078517 -0.000368164 0.000065978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136065 RMS 0.000402613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000830815 RMS 0.000131448 Search for a saddle point. Step number 22 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 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02837 0.00016 0.00270 0.00501 0.00573 Eigenvalues --- 0.00726 0.00831 0.00950 0.01119 0.01199 Eigenvalues --- 0.01276 0.01318 0.01483 0.01591 0.01769 Eigenvalues --- 0.02160 0.02346 0.02632 0.02698 0.02906 Eigenvalues --- 0.03061 0.03240 0.03404 0.03460 0.03677 Eigenvalues --- 0.03918 0.04405 0.04528 0.05156 0.05796 Eigenvalues --- 0.07095 0.07338 0.08474 0.09683 0.11354 Eigenvalues --- 0.12186 0.12599 0.12890 0.13178 0.16366 Eigenvalues --- 0.18526 0.19567 0.21019 0.23863 0.24832 Eigenvalues --- 0.25887 0.26489 0.26832 0.27933 0.28282 Eigenvalues --- 0.28627 0.30438 0.32848 0.35310 0.37631 Eigenvalues --- 0.39628 0.40390 0.40457 0.40586 0.40763 Eigenvalues --- 0.52908 0.63567 0.66989 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R24 R27 1 0.37421 0.32362 0.27091 0.22945 0.22361 R23 R25 R30 D76 D91 1 0.21473 0.21011 0.20222 -0.12952 0.11736 RFO step: Lambda0=5.943890794D-07 Lambda=-2.38004161D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.03956201 RMS(Int)= 0.00155515 Iteration 2 RMS(Cart)= 0.00163858 RMS(Int)= 0.00056066 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00056066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63471 -0.00043 0.00000 -0.00313 -0.00285 2.63186 R2 2.25173 0.00019 0.00000 0.00153 0.00153 2.25326 R3 2.79840 0.00003 0.00000 0.00202 0.00180 2.80020 R4 2.63797 -0.00083 0.00000 -0.01632 -0.01594 2.62203 R5 2.25192 0.00011 0.00000 0.00151 0.00151 2.25343 R6 2.79762 0.00004 0.00000 -0.00001 -0.00004 2.79757 R7 2.95170 -0.00075 0.00000 -0.00306 -0.00169 2.95002 R8 2.04494 -0.00015 0.00000 0.00059 0.00219 2.04712 R9 2.05038 0.00007 0.00000 0.00007 0.00007 2.05045 R10 2.86435 0.00075 0.00000 0.01428 0.01475 2.87911 R11 2.04418 -0.00005 0.00000 -0.00022 -0.00022 2.04396 R12 2.05036 -0.00005 0.00000 -0.00023 -0.00023 2.05013 R13 2.86902 0.00008 0.00000 -0.00289 -0.00192 2.86710 R14 6.31469 -0.00023 0.00000 -0.21662 -0.21858 6.09611 R15 2.02622 -0.00004 0.00000 -0.00017 -0.00017 2.02605 R16 2.63942 -0.00026 0.00000 -0.00204 -0.00161 2.63781 R17 2.59094 -0.00005 0.00000 -0.00157 -0.00133 2.58961 R18 2.02612 -0.00003 0.00000 0.00013 0.00013 2.02625 R19 2.58995 -0.00025 0.00000 0.00105 0.00122 2.59118 R20 2.01290 0.00005 0.00000 -0.00055 -0.00035 2.01255 R21 2.59051 -0.00063 0.00000 -0.00450 -0.00284 2.58767 R22 4.20577 0.00009 0.00000 0.01680 0.01653 4.22230 R23 4.92672 0.00006 0.00000 0.01917 0.01927 4.94599 R24 5.58995 -0.00027 0.00000 -0.03013 -0.03124 5.55871 R25 4.63787 -0.00003 0.00000 0.01976 0.02086 4.65873 R26 2.01214 0.00016 0.00000 0.00177 0.00223 2.01437 R27 5.56178 -0.00022 0.00000 0.02734 0.02517 5.58696 R28 4.22791 0.00012 0.00000 -0.02357 -0.02377 4.20414 R29 4.94822 0.00000 0.00000 -0.02655 -0.02619 4.92203 R30 4.66237 0.00014 0.00000 -0.05504 -0.05450 4.60786 R31 2.03058 -0.00030 0.00000 -0.00282 -0.00216 2.02843 R32 2.03045 -0.00030 0.00000 -0.00281 -0.00250 2.02796 A1 2.13932 -0.00012 0.00000 -0.00206 -0.00185 2.13747 A2 1.85184 0.00017 0.00000 0.00105 0.00064 1.85247 A3 2.29198 -0.00005 0.00000 0.00097 0.00118 2.29316 A4 2.13756 -0.00005 0.00000 0.00536 0.00539 2.14295 A5 1.85220 0.00004 0.00000 -0.00284 -0.00303 1.84917 A6 2.29336 0.00001 0.00000 -0.00234 -0.00231 2.29106 A7 1.93246 -0.00004 0.00000 0.00092 0.00122 1.93369 A8 1.94013 0.00003 0.00000 0.00097 0.00163 1.94177 A9 1.89856 -0.00008 0.00000 -0.00041 0.00040 1.89896 A10 1.96245 -0.00004 0.00000 -0.00270 -0.00452 1.95793 A11 1.86192 0.00003 0.00000 0.00072 0.00006 1.86199 A12 1.93278 -0.00004 0.00000 -0.00157 -0.00101 1.93177 A13 1.86322 0.00011 0.00000 0.00330 0.00378 1.86700 A14 1.93908 -0.00001 0.00000 0.00218 0.00239 1.94147 A15 1.89982 -0.00021 0.00000 -0.00731 -0.00661 1.89321 A16 1.96149 0.00015 0.00000 0.00678 0.00534 1.96683 A17 1.86238 0.00006 0.00000 0.00097 0.00071 1.86308 A18 1.93155 -0.00012 0.00000 -0.00231 -0.00181 1.92974 A19 1.86499 0.00013 0.00000 -0.00088 -0.00053 1.86446 A20 1.24172 0.00007 0.00000 0.05787 0.05747 1.29920 A21 2.08602 -0.00006 0.00000 -0.00182 -0.00170 2.08431 A22 2.09430 -0.00007 0.00000 0.00197 0.00207 2.09637 A23 2.07403 0.00015 0.00000 0.00188 0.00158 2.07561 A24 2.08562 0.00006 0.00000 0.00004 0.00015 2.08577 A25 2.07423 -0.00004 0.00000 0.00267 0.00230 2.07653 A26 2.09640 -0.00003 0.00000 -0.00483 -0.00463 2.09177 A27 2.10021 0.00016 0.00000 0.01170 0.01192 2.11213 A28 1.88924 -0.00028 0.00000 -0.00934 -0.00924 1.88000 A29 1.65540 0.00009 0.00000 -0.01932 -0.01881 1.63660 A30 1.49438 0.00017 0.00000 -0.03617 -0.03548 1.45891 A31 1.91203 -0.00013 0.00000 0.03205 0.03214 1.94416 A32 1.52826 -0.00015 0.00000 -0.06761 -0.06837 1.45989 A33 0.95772 0.00026 0.00000 0.04387 0.04505 1.00277 A34 1.22579 -0.00008 0.00000 0.02634 0.02635 1.25214 A35 1.55715 -0.00017 0.00000 0.02083 0.02091 1.57806 A36 0.68688 0.00012 0.00000 0.02222 0.02262 0.70950 A37 2.21594 0.00010 0.00000 0.00099 0.00083 2.21677 A38 1.30748 -0.00003 0.00000 0.02488 0.02580 1.33328 A39 2.16181 -0.00001 0.00000 -0.04316 -0.04346 2.11835 A40 2.29532 0.00000 0.00000 0.00488 0.00225 2.29757 A41 1.07106 0.00000 0.00000 0.00588 0.00595 1.07701 A42 1.49081 -0.00008 0.00000 0.00325 0.00346 1.49427 A43 1.88756 0.00010 0.00000 0.00531 0.00497 1.89253 A44 2.10529 -0.00003 0.00000 -0.00896 -0.00856 2.09673 A45 1.93119 0.00009 0.00000 -0.01999 -0.01998 1.91122 A46 1.63420 0.00005 0.00000 0.03708 0.03771 1.67191 A47 1.46247 0.00006 0.00000 0.04897 0.04959 1.51206 A48 2.21769 -0.00009 0.00000 -0.00081 -0.00091 2.21679 A49 2.29674 -0.00003 0.00000 0.00082 -0.00119 2.29555 A50 2.13356 -0.00005 0.00000 0.03221 0.03164 2.16520 A51 1.32449 0.00002 0.00000 -0.03610 -0.03558 1.28890 A52 1.07425 -0.00001 0.00000 -0.00100 -0.00075 1.07350 A53 1.49196 -0.00008 0.00000 0.00087 0.00114 1.49310 A54 2.10012 -0.00008 0.00000 -0.01200 -0.01235 2.08777 A55 1.63740 0.00002 0.00000 0.00790 0.00741 1.64480 A56 1.44682 0.00003 0.00000 -0.01244 -0.01233 1.43449 A57 1.43462 0.00009 0.00000 0.03174 0.03075 1.46537 A58 2.03315 0.00001 0.00000 0.00806 0.00872 2.04186 A59 1.71188 -0.00015 0.00000 -0.00218 -0.00212 1.70975 A60 2.15767 -0.00013 0.00000 -0.00076 -0.00180 2.15588 A61 1.46031 -0.00014 0.00000 -0.02460 -0.02420 1.43611 A62 2.07883 0.00009 0.00000 0.00047 0.00029 2.07912 A63 0.81431 -0.00007 0.00000 -0.00513 -0.00454 0.80977 A64 1.43921 0.00007 0.00000 0.02569 0.02614 1.46534 A65 2.17566 -0.00003 0.00000 -0.00230 -0.00268 2.17297 A66 2.09479 -0.00006 0.00000 0.00582 0.00583 2.10062 A67 1.45370 -0.00004 0.00000 -0.02457 -0.02494 1.42876 A68 1.63907 0.00000 0.00000 0.00150 0.00108 1.64016 A69 1.43537 0.00002 0.00000 0.01902 0.01906 1.45442 A70 2.03593 0.00010 0.00000 0.00191 0.00204 2.03797 A71 1.44486 0.00002 0.00000 0.01459 0.01479 1.45965 A72 1.71126 -0.00009 0.00000 -0.00868 -0.00876 1.70251 A73 2.15627 -0.00007 0.00000 -0.00473 -0.00561 2.15066 A74 2.08061 -0.00001 0.00000 -0.00385 -0.00395 2.07666 A75 0.80993 -0.00009 0.00000 0.00540 0.00596 0.81589 A76 2.17221 -0.00007 0.00000 0.00236 0.00223 2.17445 A77 1.45529 0.00002 0.00000 -0.02314 -0.02282 1.43247 A78 3.62847 0.00002 0.00000 -0.05591 -0.05645 3.57202 A79 3.39626 0.00001 0.00000 -0.00582 -0.00577 3.39049 D1 -3.01042 0.00007 0.00000 0.03099 0.03062 -2.97980 D2 0.14046 0.00008 0.00000 0.03405 0.03374 0.17420 D3 -2.83778 0.00002 0.00000 -0.03463 -0.03448 -2.87226 D4 -0.08205 -0.00002 0.00000 -0.02706 -0.02650 -0.10855 D5 1.84081 0.00003 0.00000 -0.02758 -0.02829 1.81251 D6 2.22925 -0.00002 0.00000 -0.03731 -0.03813 2.19112 D7 0.77092 -0.00002 0.00000 -0.02378 -0.02361 0.74731 D8 0.31424 0.00002 0.00000 -0.03116 -0.03095 0.28329 D9 3.06996 -0.00002 0.00000 -0.02360 -0.02297 3.04699 D10 -1.29037 0.00003 0.00000 -0.02411 -0.02476 -1.31513 D11 -0.90192 -0.00001 0.00000 -0.03384 -0.03460 -0.93652 D12 -2.36025 -0.00001 0.00000 -0.02031 -0.02008 -2.38033 D13 3.01064 -0.00010 0.00000 -0.04193 -0.04173 2.96890 D14 -0.14225 -0.00007 0.00000 -0.02693 -0.02671 -0.16897 D15 0.08674 0.00007 0.00000 0.00899 0.00902 0.09575 D16 2.85499 -0.00001 0.00000 -0.00170 -0.00163 2.85336 D17 -0.76950 -0.00001 0.00000 0.01392 0.01343 -0.75607 D18 -1.83256 0.00000 0.00000 -0.00243 -0.00188 -1.83445 D19 -2.21432 0.00007 0.00000 -0.00944 -0.00904 -2.22337 D20 -3.06756 0.00010 0.00000 0.02593 0.02589 -3.04168 D21 -0.29931 0.00002 0.00000 0.01524 0.01524 -0.28407 D22 2.35939 0.00002 0.00000 0.03086 0.03030 2.38969 D23 1.29632 0.00002 0.00000 0.01452 0.01498 1.31131 D24 0.91456 0.00010 0.00000 0.00750 0.00782 0.92239 D25 -0.03706 0.00003 0.00000 0.10333 0.10321 0.06615 D26 2.00874 -0.00003 0.00000 0.10133 0.10143 2.11018 D27 -2.21208 0.00009 0.00000 0.09960 0.09971 -2.11238 D28 -2.08216 0.00003 0.00000 0.10214 0.10194 -1.98022 D29 -0.03635 -0.00003 0.00000 0.10014 0.10016 0.06381 D30 2.02601 0.00009 0.00000 0.09841 0.09843 2.12444 D31 2.14111 -0.00003 0.00000 0.09996 0.09972 2.24083 D32 -2.09627 -0.00010 0.00000 0.09795 0.09794 -1.99833 D33 -0.03391 0.00002 0.00000 0.09622 0.09622 0.06231 D34 1.03108 0.00006 0.00000 0.00765 0.00693 1.03801 D35 3.09838 0.00000 0.00000 0.00812 0.00835 3.10673 D36 -1.16370 0.00013 0.00000 0.01163 0.01236 -1.15133 D37 0.59143 -0.00005 0.00000 -0.07091 -0.07072 0.52071 D38 -0.76364 -0.00006 0.00000 -0.07154 -0.07117 -0.83482 D39 -1.18235 0.00007 0.00000 -0.06276 -0.06221 -1.24456 D40 -1.58026 0.00003 0.00000 -0.07823 -0.07733 -1.65759 D41 -2.95120 0.00002 0.00000 -0.06156 -0.06106 -3.01226 D42 2.77364 -0.00008 0.00000 -0.07288 -0.07273 2.70092 D43 1.41856 -0.00009 0.00000 -0.07350 -0.07318 1.34539 D44 0.99986 0.00004 0.00000 -0.06472 -0.06421 0.93564 D45 0.60194 0.00000 0.00000 -0.08019 -0.07934 0.52261 D46 -0.76899 -0.00001 0.00000 -0.06352 -0.06306 -0.83206 D47 -1.48924 -0.00001 0.00000 -0.07097 -0.07103 -1.56027 D48 -2.84432 -0.00002 0.00000 -0.07159 -0.07148 -2.91580 D49 3.02016 0.00011 0.00000 -0.06281 -0.06251 2.95765 D50 2.62225 0.00007 0.00000 -0.07829 -0.07764 2.54461 D51 1.25131 0.00006 0.00000 -0.06161 -0.06136 1.18995 D52 -0.54221 0.00011 0.00000 -0.07032 -0.07032 -0.61253 D53 1.23228 -0.00007 0.00000 -0.07032 -0.07069 1.16159 D54 1.63951 -0.00005 0.00000 -0.08211 -0.08292 1.55659 D55 0.81793 0.00002 0.00000 -0.07646 -0.07686 0.74107 D56 2.99889 0.00003 0.00000 -0.06134 -0.06174 2.93715 D57 -2.72137 0.00010 0.00000 -0.07648 -0.07607 -2.79744 D58 -0.94688 -0.00008 0.00000 -0.07648 -0.07645 -1.02333 D59 -0.53965 -0.00006 0.00000 -0.08827 -0.08868 -0.62833 D60 -1.36123 0.00002 0.00000 -0.08262 -0.08261 -1.44384 D61 0.81973 0.00003 0.00000 -0.06750 -0.06749 0.75224 D62 1.54060 0.00002 0.00000 -0.07593 -0.07568 1.46492 D63 -2.96810 -0.00016 0.00000 -0.07593 -0.07605 -3.04415 D64 -2.56087 -0.00014 0.00000 -0.08772 -0.08828 -2.64915 D65 2.90074 -0.00007 0.00000 -0.08207 -0.08222 2.81852 D66 -1.20148 -0.00006 0.00000 -0.06695 -0.06710 -1.26858 D67 -2.00208 0.00004 0.00000 -0.02690 -0.02665 -2.02873 D68 1.83799 -0.00004 0.00000 -0.06614 -0.06450 1.77349 D69 -0.43046 0.00002 0.00000 -0.00090 -0.00161 -0.43207 D70 -0.69427 0.00002 0.00000 -0.00266 -0.00352 -0.69779 D71 0.76693 0.00012 0.00000 -0.02037 -0.02008 0.74686 D72 -0.00389 -0.00003 0.00000 0.01191 0.01185 0.00797 D73 -2.89857 0.00000 0.00000 0.02214 0.02215 -2.87642 D74 2.88212 0.00003 0.00000 0.02101 0.02078 2.90290 D75 -0.01256 0.00005 0.00000 0.03124 0.03108 0.01852 D76 -2.79596 -0.00004 0.00000 0.01140 0.01088 -2.78508 D77 1.75476 0.00005 0.00000 0.00627 0.00638 1.76114 D78 1.69768 0.00009 0.00000 0.03930 0.03934 1.73702 D79 2.14146 -0.00008 0.00000 -0.01378 -0.01362 2.12784 D80 -0.06420 0.00002 0.00000 0.00379 0.00393 -0.06027 D81 0.60246 -0.00010 0.00000 0.00283 0.00246 0.60491 D82 -1.13000 -0.00001 0.00000 -0.00230 -0.00204 -1.13204 D83 -1.18708 0.00003 0.00000 0.03072 0.03091 -1.15617 D84 -0.74330 -0.00013 0.00000 -0.02236 -0.02204 -0.76535 D85 -2.94897 -0.00004 0.00000 -0.00478 -0.00449 -2.95346 D86 -0.60233 0.00006 0.00000 0.00198 0.00222 -0.60010 D87 0.75774 0.00004 0.00000 -0.01953 -0.01958 0.73816 D88 1.13047 -0.00001 0.00000 -0.00015 -0.00050 1.12997 D89 1.16580 -0.00001 0.00000 0.02981 0.02954 1.19533 D90 2.95050 -0.00004 0.00000 -0.00900 -0.00908 2.94141 D91 2.78774 0.00007 0.00000 0.01157 0.01186 2.79960 D92 -2.13538 0.00005 0.00000 -0.00995 -0.00994 -2.14532 D93 -1.76265 0.00000 0.00000 0.00943 0.00914 -1.75351 D94 -1.72732 0.00001 0.00000 0.03939 0.03917 -1.68815 D95 0.05738 -0.00003 0.00000 0.00059 0.00055 0.05793 D96 -0.00291 -0.00002 0.00000 0.01121 0.01087 0.00796 D97 -2.74026 0.00005 0.00000 0.02489 0.02442 -2.71584 D98 1.70716 0.00014 0.00000 0.08576 0.08572 1.79288 D99 -2.62906 -0.00009 0.00000 -0.04388 -0.04267 -2.67172 D100 0.91678 -0.00003 0.00000 -0.03020 -0.02911 0.88767 D101 -0.91898 0.00007 0.00000 0.03067 0.03218 -0.88680 D102 2.72000 -0.00005 0.00000 0.02221 0.02240 2.74240 D103 -0.01735 0.00001 0.00000 0.03589 0.03595 0.01860 D104 -1.85311 0.00011 0.00000 0.09675 0.09725 -1.75586 D105 -1.75922 0.00001 0.00000 0.06935 0.06885 -1.69037 D106 1.78662 0.00007 0.00000 0.08304 0.08240 1.86902 D107 -0.04914 0.00017 0.00000 0.14390 0.14370 0.09456 D108 -3.04926 0.00020 0.00000 -0.04076 -0.04000 -3.08926 D109 -0.93088 0.00009 0.00000 -0.05177 -0.05146 -0.98235 D110 -0.39759 0.00017 0.00000 0.02068 0.02145 -0.37614 D111 1.72079 0.00006 0.00000 0.00968 0.00999 1.73077 D112 -1.13543 0.00000 0.00000 0.00590 0.00640 -1.12903 D113 0.98294 -0.00010 0.00000 -0.00510 -0.00506 0.97788 D114 2.61624 0.00007 0.00000 -0.01437 -0.01423 2.60201 D115 0.49541 0.00013 0.00000 -0.02265 -0.02240 0.47302 D116 -2.17194 0.00015 0.00000 0.03490 0.03505 -2.13689 D117 -1.61023 0.00016 0.00000 -0.02903 -0.02889 -1.63911 D118 -0.49163 0.00010 0.00000 0.00170 0.00228 -0.48935 D119 -2.61245 0.00016 0.00000 -0.00657 -0.00589 -2.61834 D120 1.00338 0.00017 0.00000 0.05098 0.05156 1.05494 D121 1.56509 0.00018 0.00000 -0.01295 -0.01238 1.55271 D122 -0.03827 -0.00002 0.00000 -0.02195 -0.02138 -0.05965 D123 -2.15910 0.00004 0.00000 -0.03022 -0.02955 -2.18864 D124 1.45673 0.00006 0.00000 0.02733 0.02790 1.48463 D125 2.01845 0.00007 0.00000 -0.03660 -0.03604 1.98241 D126 1.13728 -0.00011 0.00000 0.02523 0.02497 1.16225 D127 -0.98354 -0.00005 0.00000 0.01696 0.01680 -0.96674 D128 2.63229 -0.00003 0.00000 0.07451 0.07425 2.70654 D129 -3.08918 -0.00003 0.00000 0.01058 0.01031 -3.07888 D130 1.15540 -0.00010 0.00000 0.02691 0.02670 1.18210 D131 -0.96543 -0.00004 0.00000 0.01864 0.01853 -0.94690 D132 2.65041 -0.00002 0.00000 0.07619 0.07598 2.72638 D133 -3.07107 -0.00002 0.00000 0.01226 0.01204 -3.05903 D134 -2.60011 0.00004 0.00000 -0.02297 -0.02268 -2.62279 D135 -0.47308 -0.00003 0.00000 -0.03653 -0.03686 -0.50994 D136 2.15459 0.00008 0.00000 0.02348 0.02305 2.17763 D137 1.64259 -0.00003 0.00000 -0.05484 -0.05484 1.58775 D138 0.04942 0.00006 0.00000 -0.02073 -0.02076 0.02866 D139 2.17645 -0.00002 0.00000 -0.03430 -0.03495 2.14150 D140 -1.47907 0.00009 0.00000 0.02572 0.02496 -1.45410 D141 -1.99106 -0.00002 0.00000 -0.05260 -0.05293 -2.04399 D142 -1.15684 0.00005 0.00000 0.03381 0.03437 -1.12248 D143 0.97019 -0.00002 0.00000 0.02025 0.02018 0.99037 D144 -2.68533 0.00009 0.00000 0.08026 0.08009 -2.60524 D145 3.08586 -0.00002 0.00000 0.00194 0.00220 3.08806 D146 -1.17551 0.00007 0.00000 0.03283 0.03335 -1.14216 D147 0.95152 -0.00001 0.00000 0.01926 0.01916 0.97069 D148 -2.70399 0.00010 0.00000 0.07928 0.07907 -2.62492 D149 3.06720 -0.00001 0.00000 0.00096 0.00118 3.06838 D150 3.08079 -0.00006 0.00000 -0.04316 -0.04314 3.03765 D151 0.96762 0.00002 0.00000 -0.04799 -0.04789 0.91973 D152 1.13368 -0.00014 0.00000 0.00029 0.00028 1.13396 D153 -0.97949 -0.00006 0.00000 -0.00454 -0.00447 -0.98396 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.200529 0.001800 NO RMS Displacement 0.039509 0.001200 NO Predicted change in Energy=-1.711708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.786435 -0.476996 2.776810 2 6 0 1.905052 1.800416 2.966932 3 8 0 1.374532 0.636592 3.504770 4 8 0 1.558185 2.887832 3.312166 5 8 0 1.328461 -1.563403 2.954959 6 6 0 5.670159 1.251996 2.189285 7 6 0 5.594348 -0.306850 2.154212 8 1 0 5.519241 1.674796 1.203393 9 1 0 6.665359 1.546698 2.505609 10 1 0 5.471552 -0.670493 1.142985 11 1 0 6.535868 -0.705059 2.517442 12 6 0 4.226411 -0.234529 4.241923 13 1 0 3.719246 -0.765212 5.023359 14 6 0 4.331222 1.155574 4.313182 15 1 0 3.910023 1.674637 5.151557 16 6 0 2.836514 0.003333 1.848181 17 1 0 3.146338 -0.586867 1.017586 18 6 0 2.899820 1.366627 1.960014 19 1 0 3.254698 2.054787 1.227373 20 6 0 4.506521 -0.860349 3.055425 21 1 0 4.262153 -1.899432 2.942403 22 6 0 4.689664 1.853228 3.188475 23 1 0 4.591549 2.921879 3.186116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288410 0.000000 3 O 1.392720 1.387519 0.000000 4 O 3.414787 1.192466 2.266916 0.000000 5 O 1.192374 3.412899 2.268125 4.471449 0.000000 6 C 4.291609 3.883495 4.534494 4.565649 5.230972 7 C 3.862224 4.325735 4.530004 5.276121 4.518618 8 H 4.586904 4.023458 4.853125 4.648478 5.578221 9 H 5.288930 4.789334 5.460721 5.341573 6.193313 10 H 4.035705 4.706602 4.906330 5.716770 4.609310 11 H 4.761974 5.284307 5.423489 6.190136 5.295778 12 C 2.856366 3.339957 3.071719 4.211059 3.438066 13 H 2.977550 3.755348 3.125516 4.576363 3.260558 14 C 3.391410 2.848598 3.108841 3.419428 4.272491 15 H 3.844290 2.967880 3.196585 3.222785 4.687686 16 C 1.481800 2.312733 2.298411 3.478176 2.440049 17 H 2.226270 3.322629 3.289717 4.456553 2.830498 18 C 2.303416 1.480412 2.290355 2.437696 3.470469 19 H 3.311568 2.216375 3.276102 2.813980 4.448173 20 C 2.761060 3.722249 3.500300 4.775715 3.256446 21 H 2.860057 4.386958 3.884074 5.510541 2.952901 22 C 3.745417 2.793911 3.545469 3.300283 4.798498 23 H 4.425895 2.919416 3.958949 3.036173 5.551480 6 7 8 9 10 6 C 0.000000 7 C 1.561082 0.000000 8 H 1.083290 2.199231 0.000000 9 H 1.085050 2.169374 1.739471 0.000000 10 H 2.197761 1.081617 2.346551 2.863189 0.000000 11 H 2.164995 1.084881 2.902406 2.255508 1.738705 12 C 2.916760 2.497001 3.814393 3.483679 3.368064 13 H 3.988379 3.458049 4.877065 4.512602 4.258738 14 C 2.512566 2.897468 3.369238 2.978001 3.832104 15 H 3.471565 3.968289 4.263518 3.822210 4.899659 16 C 3.115294 2.792045 3.225921 4.180221 2.809763 17 H 3.335261 2.713499 3.283339 4.376051 2.330094 18 C 2.782173 3.177848 2.743868 3.809119 3.381006 19 H 2.721066 3.451134 2.296328 3.677587 3.514074 20 C 2.562470 1.517205 3.298876 3.279749 2.150525 21 H 3.532869 2.220879 4.168876 4.223979 2.492156 22 C 1.523558 2.560095 2.158839 2.112732 3.341338 23 H 2.223866 3.534844 2.519329 2.579709 4.225390 11 12 13 14 15 11 H 0.000000 12 C 2.920415 0.000000 13 H 3.770491 1.072140 0.000000 14 C 3.398102 1.395869 2.137355 0.000000 15 H 4.415493 2.138329 2.450652 1.072245 0.000000 16 C 3.825565 2.778199 3.384026 3.104519 3.854604 17 H 3.708429 3.418632 4.050463 3.911650 4.773608 18 C 4.221783 3.087175 3.821031 2.762400 3.361744 19 H 4.477399 3.908031 4.751601 3.389647 3.996647 20 C 2.105182 1.370361 2.121702 2.382568 3.343013 21 H 2.603247 2.112328 2.431374 3.349159 4.216435 22 C 3.225459 2.383922 3.341368 1.371192 2.119771 23 H 4.169194 3.348277 4.210821 2.111369 2.425500 16 17 18 19 20 16 C 0.000000 17 H 1.064996 0.000000 18 C 1.369337 2.182907 0.000000 19 H 2.183746 2.652186 1.065959 0.000000 20 C 2.234347 2.465294 2.956490 3.661537 0.000000 21 H 2.617304 2.583174 3.672625 4.426301 1.073398 22 C 2.941541 3.612295 2.224734 2.438376 2.723002 23 H 3.658979 4.370636 2.604627 2.525014 3.785440 21 22 23 21 H 0.000000 22 C 3.784940 0.000000 23 H 4.838691 1.073148 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 -1.447010 -1.156164 -0.225713 2 6 0 -1.471902 1.132057 -0.210083 3 8 0 -1.991157 -0.018664 0.365611 4 8 0 -1.910708 2.218762 0.010138 5 8 0 -1.861437 -2.252387 -0.005931 6 6 0 2.377304 0.761102 -0.567209 7 6 0 2.389917 -0.797661 -0.483090 8 1 0 2.305849 1.098404 -1.594165 9 1 0 3.317329 1.139862 -0.179616 10 1 0 2.391530 -1.243222 -1.468671 11 1 0 3.309279 -1.108315 0.001918 12 6 0 0.812794 -0.653473 1.447431 13 1 0 0.257462 -1.154302 2.215715 14 6 0 0.834393 0.741868 1.415729 15 1 0 0.301821 1.295399 2.163846 16 6 0 -0.334590 -0.682873 -1.082596 17 1 0 0.090409 -1.313521 -1.828168 18 6 0 -0.356934 0.686265 -1.075957 19 1 0 0.033610 1.338053 -1.823563 20 6 0 1.246777 -1.348174 0.348823 21 1 0 1.071873 -2.405955 0.296945 22 6 0 1.268252 1.373844 0.278829 23 1 0 1.113246 2.431152 0.180237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2397579 0.8908858 0.6705467 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4294403390 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610121973 A.U. after 13 cycles Convg = 0.6664D-08 -V/T = 2.0019 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 0.001365990 -0.004027946 -0.000479380 2 6 0.000552821 0.002746778 -0.002299696 3 8 -0.003185505 -0.001577564 0.002101838 4 8 0.001158700 -0.000958635 0.000670781 5 8 0.000528448 0.001024542 -0.000034922 6 6 -0.002535167 0.001066740 0.001119212 7 6 0.000385016 -0.000046760 -0.000862513 8 1 -0.000179065 -0.000462867 0.001041617 9 1 -0.000291158 -0.000158990 0.000154368 10 1 0.000023100 0.000606372 -0.000337480 11 1 -0.000166861 -0.000564892 0.000102827 12 6 0.000017548 -0.000484537 0.000645555 13 1 0.000000708 -0.000024598 0.000056918 14 6 -0.000147904 -0.000025189 -0.000200855 15 1 -0.000007474 -0.000064886 0.000097424 16 6 -0.001626032 0.000135898 0.001708934 17 1 -0.000858308 -0.000041821 -0.000092949 18 6 0.003071919 0.003162304 -0.002754500 19 1 -0.000371250 -0.000720235 -0.000017507 20 6 0.000490037 0.001462968 0.001424770 21 1 0.000110710 -0.000340509 -0.000537071 22 6 0.000938638 -0.001466299 -0.001260448 23 1 0.000725088 0.000760126 -0.000246924 ------------------------------------------------------------------- Cartesian Forces: Max 0.004027946 RMS 0.001262193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003537123 RMS 0.000399323 Search for a saddle point. Step number 23 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 16 17 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02842 0.00020 0.00175 0.00418 0.00629 Eigenvalues --- 0.00726 0.00856 0.01114 0.01120 0.01206 Eigenvalues --- 0.01318 0.01362 0.01507 0.01596 0.01826 Eigenvalues --- 0.02187 0.02345 0.02643 0.02681 0.02948 Eigenvalues --- 0.03076 0.03261 0.03403 0.03475 0.03713 Eigenvalues --- 0.03934 0.04353 0.04550 0.05202 0.05821 Eigenvalues --- 0.07095 0.07501 0.08524 0.09747 0.11466 Eigenvalues --- 0.12174 0.12668 0.12968 0.13243 0.16530 Eigenvalues --- 0.18842 0.19642 0.21010 0.24054 0.25057 Eigenvalues --- 0.26135 0.26618 0.26943 0.28034 0.28545 Eigenvalues --- 0.28689 0.30720 0.33167 0.35489 0.37842 Eigenvalues --- 0.39629 0.40394 0.40463 0.40587 0.40769 Eigenvalues --- 0.53062 0.63561 0.67042 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R24 R27 1 0.37552 0.32201 0.27057 0.23045 0.22166 R23 R25 R30 D76 D91 1 0.21483 0.20658 0.20122 -0.12815 0.11716 RFO step: Lambda0=1.736397215D-06 Lambda=-4.96548304D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01035706 RMS(Int)= 0.00010852 Iteration 2 RMS(Cart)= 0.00010936 RMS(Int)= 0.00006609 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63186 0.00142 0.00000 0.00776 0.00776 2.63962 R2 2.25326 -0.00114 0.00000 -0.00105 -0.00105 2.25221 R3 2.80020 0.00013 0.00000 -0.00680 -0.00680 2.79340 R4 2.62203 0.00354 0.00000 0.01836 0.01836 2.64039 R5 2.25343 -0.00102 0.00000 -0.00238 -0.00238 2.25105 R6 2.79757 -0.00005 0.00000 0.00723 0.00723 2.80480 R7 2.95002 -0.00013 0.00000 -0.00057 -0.00059 2.94943 R8 2.04712 -0.00076 0.00000 -0.00454 -0.00456 2.04256 R9 2.05045 -0.00027 0.00000 -0.00063 -0.00063 2.04981 R10 2.87911 -0.00238 0.00000 -0.01299 -0.01308 2.86603 R11 2.04396 0.00011 0.00000 -0.00022 -0.00022 2.04374 R12 2.05013 0.00010 0.00000 0.00080 0.00080 2.05092 R13 2.86710 0.00021 0.00000 -0.00158 -0.00152 2.86558 R14 6.09611 -0.00064 0.00000 -0.00254 -0.00255 6.09356 R15 2.02605 0.00005 0.00000 -0.00002 -0.00002 2.02603 R16 2.63781 -0.00006 0.00000 0.00212 0.00215 2.63996 R17 2.58961 0.00000 0.00000 -0.00422 -0.00427 2.58534 R18 2.02625 0.00005 0.00000 -0.00008 -0.00008 2.02617 R19 2.59118 0.00031 0.00000 0.00039 0.00047 2.59165 R20 2.01255 -0.00025 0.00000 -0.00048 -0.00048 2.01207 R21 2.58767 0.00116 0.00000 0.00342 0.00352 2.59119 R22 4.22230 -0.00005 0.00000 0.05778 0.05779 4.28009 R23 4.94599 -0.00014 0.00000 0.05968 0.05967 5.00566 R24 5.55871 0.00028 0.00000 -0.02019 -0.02027 5.53844 R25 4.65873 0.00014 0.00000 0.07769 0.07768 4.73641 R26 2.01437 -0.00071 0.00000 -0.00457 -0.00458 2.00979 R27 5.58696 0.00037 0.00000 0.03146 0.03132 5.61827 R28 4.20414 -0.00030 0.00000 -0.04357 -0.04343 4.16071 R29 4.92203 0.00004 0.00000 -0.03977 -0.03972 4.88231 R30 4.60786 -0.00016 0.00000 -0.01481 -0.01475 4.59311 R31 2.02843 0.00047 0.00000 0.00226 0.00226 2.03069 R32 2.02796 0.00062 0.00000 0.00210 0.00209 2.03004 A1 2.13747 -0.00004 0.00000 -0.00024 -0.00024 2.13723 A2 1.85247 -0.00001 0.00000 -0.00011 -0.00015 1.85233 A3 2.29316 0.00005 0.00000 0.00048 0.00047 2.29363 A4 2.14295 -0.00034 0.00000 -0.00464 -0.00465 2.13830 A5 1.84917 0.00048 0.00000 0.00591 0.00587 1.85504 A6 2.29106 -0.00014 0.00000 -0.00123 -0.00124 2.28982 A7 1.93369 -0.00095 0.00000 -0.00622 -0.00627 1.92742 A8 1.94177 -0.00029 0.00000 -0.00550 -0.00548 1.93629 A9 1.89896 -0.00019 0.00000 -0.00036 -0.00027 1.89869 A10 1.95793 0.00061 0.00000 0.00702 0.00688 1.96481 A11 1.86199 0.00012 0.00000 0.00227 0.00224 1.86422 A12 1.93177 0.00005 0.00000 -0.00165 -0.00162 1.93016 A13 1.86700 -0.00034 0.00000 -0.00183 -0.00180 1.86520 A14 1.94147 -0.00019 0.00000 -0.00464 -0.00469 1.93678 A15 1.89321 0.00039 0.00000 0.00862 0.00874 1.90195 A16 1.96683 -0.00042 0.00000 -0.00643 -0.00653 1.96030 A17 1.86308 -0.00004 0.00000 0.00101 0.00100 1.86408 A18 1.92974 0.00059 0.00000 0.00580 0.00583 1.93557 A19 1.86446 -0.00033 0.00000 -0.00380 -0.00377 1.86069 A20 1.29920 0.00007 0.00000 -0.00235 -0.00238 1.29681 A21 2.08431 0.00021 0.00000 0.00140 0.00144 2.08575 A22 2.09637 0.00022 0.00000 0.00066 0.00070 2.09707 A23 2.07561 -0.00044 0.00000 -0.00121 -0.00128 2.07433 A24 2.08577 -0.00019 0.00000 0.00042 0.00040 2.08616 A25 2.07653 0.00021 0.00000 -0.00215 -0.00208 2.07445 A26 2.09177 0.00001 0.00000 0.00224 0.00220 2.09397 A27 2.11213 -0.00058 0.00000 -0.00987 -0.00987 2.10226 A28 1.88000 0.00108 0.00000 0.01463 0.01458 1.89458 A29 1.63660 -0.00015 0.00000 -0.01132 -0.01121 1.62538 A30 1.45891 -0.00041 0.00000 -0.00681 -0.00680 1.45211 A31 1.94416 0.00055 0.00000 -0.00656 -0.00647 1.93769 A32 1.45989 0.00033 0.00000 0.01478 0.01477 1.47467 A33 1.00277 -0.00063 0.00000 -0.01291 -0.01289 0.98988 A34 1.25214 -0.00015 0.00000 -0.00436 -0.00445 1.24769 A35 1.57806 0.00003 0.00000 -0.00890 -0.00895 1.56912 A36 0.70950 -0.00044 0.00000 -0.00209 -0.00211 0.70739 A37 2.21677 -0.00045 0.00000 -0.00248 -0.00240 2.21437 A38 1.33328 0.00009 0.00000 0.01121 0.01125 1.34452 A39 2.11835 -0.00009 0.00000 0.01528 0.01521 2.13356 A40 2.29757 -0.00007 0.00000 -0.01664 -0.01666 2.28090 A41 1.07701 -0.00015 0.00000 -0.00279 -0.00286 1.07414 A42 1.49427 -0.00002 0.00000 -0.00781 -0.00781 1.48646 A43 1.89253 -0.00053 0.00000 -0.01138 -0.01138 1.88115 A44 2.09673 0.00022 0.00000 0.00729 0.00728 2.10401 A45 1.91122 -0.00025 0.00000 -0.01048 -0.01043 1.90078 A46 1.67191 0.00000 0.00000 -0.01148 -0.01148 1.66042 A47 1.51206 0.00007 0.00000 -0.00723 -0.00715 1.50490 A48 2.21679 0.00028 0.00000 -0.00116 -0.00125 2.21554 A49 2.29555 -0.00001 0.00000 0.01293 0.01284 2.30839 A50 2.16520 0.00009 0.00000 0.00443 0.00440 2.16960 A51 1.28890 0.00010 0.00000 0.00955 0.00952 1.29842 A52 1.07350 -0.00015 0.00000 -0.00404 -0.00414 1.06936 A53 1.49310 -0.00002 0.00000 0.00020 0.00013 1.49323 A54 2.08777 0.00006 0.00000 0.01122 0.01111 2.09888 A55 1.64480 -0.00010 0.00000 -0.01960 -0.01959 1.62521 A56 1.43449 -0.00003 0.00000 -0.01346 -0.01356 1.42093 A57 1.46537 -0.00039 0.00000 -0.01881 -0.01880 1.44657 A58 2.04186 0.00013 0.00000 -0.00736 -0.00743 2.03443 A59 1.70975 0.00028 0.00000 -0.00275 -0.00272 1.70703 A60 2.15588 0.00021 0.00000 -0.01099 -0.01088 2.14499 A61 1.43611 0.00036 0.00000 0.00088 0.00093 1.43704 A62 2.07912 -0.00018 0.00000 0.00382 0.00381 2.08293 A63 0.80977 0.00003 0.00000 -0.00723 -0.00714 0.80263 A64 1.46534 -0.00015 0.00000 0.00278 0.00279 1.46814 A65 2.17297 0.00004 0.00000 0.00376 0.00367 2.17664 A66 2.10062 -0.00002 0.00000 -0.00217 -0.00231 2.09831 A67 1.42876 0.00003 0.00000 0.00549 0.00553 1.43429 A68 1.64016 -0.00006 0.00000 0.00199 0.00197 1.64213 A69 1.45442 -0.00004 0.00000 -0.00021 -0.00018 1.45425 A70 2.03797 -0.00018 0.00000 -0.00917 -0.00919 2.02879 A71 1.45965 -0.00007 0.00000 0.01078 0.01078 1.47043 A72 1.70251 0.00025 0.00000 0.01622 0.01629 1.71880 A73 2.15066 0.00010 0.00000 0.01708 0.01709 2.16775 A74 2.07666 0.00013 0.00000 0.00425 0.00420 2.08086 A75 0.81589 0.00014 0.00000 0.00280 0.00281 0.81870 A76 2.17445 0.00021 0.00000 0.00042 0.00039 2.17484 A77 1.43247 0.00006 0.00000 -0.00263 -0.00268 1.42979 A78 3.57202 -0.00025 0.00000 0.00491 0.00491 3.57693 A79 3.39049 0.00026 0.00000 0.01064 0.01057 3.40105 D1 -2.97980 -0.00032 0.00000 -0.00782 -0.00774 -2.98754 D2 0.17420 -0.00040 0.00000 -0.01759 -0.01752 0.15668 D3 -2.87226 0.00004 0.00000 0.01017 0.01021 -2.86205 D4 -0.10855 0.00007 0.00000 0.01571 0.01585 -0.09271 D5 1.81251 -0.00001 0.00000 0.00128 0.00125 1.81376 D6 2.19112 0.00002 0.00000 -0.00216 -0.00216 2.18897 D7 0.74731 0.00029 0.00000 0.00803 0.00800 0.75531 D8 0.28329 -0.00004 0.00000 -0.00081 -0.00079 0.28250 D9 3.04699 -0.00001 0.00000 0.00473 0.00485 3.05184 D10 -1.31513 -0.00009 0.00000 -0.00971 -0.00975 -1.32488 D11 -0.93652 -0.00007 0.00000 -0.01315 -0.01315 -0.94967 D12 -2.38033 0.00021 0.00000 -0.00295 -0.00300 -2.38333 D13 2.96890 0.00056 0.00000 0.02108 0.02099 2.98989 D14 -0.16897 0.00034 0.00000 0.01098 0.01094 -0.15803 D15 0.09575 -0.00020 0.00000 -0.00001 -0.00002 0.09573 D16 2.85336 -0.00020 0.00000 -0.01310 -0.01315 2.84021 D17 -0.75607 -0.00006 0.00000 -0.00986 -0.00991 -0.76598 D18 -1.83445 0.00008 0.00000 -0.00235 -0.00239 -1.83684 D19 -2.22337 -0.00009 0.00000 -0.00846 -0.00853 -2.23189 D20 -3.04168 -0.00044 0.00000 -0.01130 -0.01128 -3.05296 D21 -0.28407 -0.00044 0.00000 -0.02439 -0.02441 -0.30848 D22 2.38969 -0.00031 0.00000 -0.02115 -0.02117 2.36852 D23 1.31131 -0.00017 0.00000 -0.01364 -0.01365 1.29766 D24 0.92239 -0.00034 0.00000 -0.01975 -0.01979 0.90260 D25 0.06615 -0.00009 0.00000 -0.03329 -0.03328 0.03287 D26 2.11018 -0.00001 0.00000 -0.02949 -0.02947 2.08071 D27 -2.11238 -0.00041 0.00000 -0.03245 -0.03242 -2.14479 D28 -1.98022 0.00005 0.00000 -0.03263 -0.03266 -2.01288 D29 0.06381 0.00013 0.00000 -0.02884 -0.02885 0.03496 D30 2.12444 -0.00028 0.00000 -0.03180 -0.03179 2.09265 D31 2.24083 0.00022 0.00000 -0.03437 -0.03443 2.20640 D32 -1.99833 0.00030 0.00000 -0.03058 -0.03062 -2.02895 D33 0.06231 -0.00010 0.00000 -0.03354 -0.03356 0.02874 D34 1.03801 0.00022 0.00000 0.00668 0.00656 1.04457 D35 3.10673 -0.00009 0.00000 0.00458 0.00456 3.11129 D36 -1.15133 -0.00040 0.00000 0.00283 0.00285 -1.14848 D37 0.52071 0.00001 0.00000 0.02238 0.02246 0.54317 D38 -0.83482 0.00006 0.00000 0.00549 0.00556 -0.82925 D39 -1.24456 -0.00024 0.00000 0.00253 0.00257 -1.24199 D40 -1.65759 -0.00008 0.00000 0.00279 0.00287 -1.65472 D41 -3.01226 -0.00016 0.00000 0.00379 0.00392 -3.00834 D42 2.70092 0.00013 0.00000 0.01914 0.01915 2.72007 D43 1.34539 0.00018 0.00000 0.00225 0.00226 1.34765 D44 0.93564 -0.00012 0.00000 -0.00071 -0.00073 0.93491 D45 0.52261 0.00004 0.00000 -0.00045 -0.00043 0.52218 D46 -0.83206 -0.00004 0.00000 0.00055 0.00062 -0.83144 D47 -1.56027 0.00010 0.00000 0.01994 0.01995 -1.54031 D48 -2.91580 0.00015 0.00000 0.00304 0.00306 -2.91274 D49 2.95765 -0.00015 0.00000 0.00009 0.00007 2.95771 D50 2.54461 0.00001 0.00000 0.00035 0.00037 2.54498 D51 1.18995 -0.00007 0.00000 0.00135 0.00141 1.19136 D52 -0.61253 -0.00003 0.00000 0.02893 0.02892 -0.58361 D53 1.16159 0.00025 0.00000 0.01621 0.01599 1.17758 D54 1.55659 0.00020 0.00000 0.01054 0.01042 1.56700 D55 0.74107 0.00013 0.00000 0.01595 0.01565 0.75672 D56 2.93715 -0.00001 0.00000 0.00814 0.00809 2.94524 D57 -2.79744 0.00006 0.00000 0.03540 0.03552 -2.76193 D58 -1.02333 0.00035 0.00000 0.02269 0.02259 -1.00074 D59 -0.62833 0.00030 0.00000 0.01701 0.01702 -0.61132 D60 -1.44384 0.00023 0.00000 0.02242 0.02225 -1.42159 D61 0.75224 0.00008 0.00000 0.01461 0.01469 0.76692 D62 1.46492 -0.00001 0.00000 0.03335 0.03345 1.49837 D63 -3.04415 0.00027 0.00000 0.02063 0.02053 -3.02362 D64 -2.64915 0.00023 0.00000 0.01495 0.01495 -2.63420 D65 2.81852 0.00016 0.00000 0.02037 0.02018 2.83870 D66 -1.26858 0.00001 0.00000 0.01255 0.01262 -1.25596 D67 -2.02873 -0.00014 0.00000 -0.01008 -0.01000 -2.03873 D68 1.77349 0.00032 0.00000 -0.00168 -0.00163 1.77187 D69 -0.43207 -0.00007 0.00000 0.00051 0.00049 -0.43158 D70 -0.69779 -0.00005 0.00000 0.00276 0.00268 -0.69511 D71 0.74686 -0.00019 0.00000 0.00085 0.00083 0.74768 D72 0.00797 0.00003 0.00000 -0.00194 -0.00192 0.00604 D73 -2.87642 -0.00008 0.00000 -0.00447 -0.00449 -2.88091 D74 2.90290 0.00004 0.00000 0.00200 0.00204 2.90494 D75 0.01852 -0.00008 0.00000 -0.00053 -0.00053 0.01798 D76 -2.78508 -0.00003 0.00000 -0.00658 -0.00671 -2.79179 D77 1.76114 -0.00010 0.00000 0.01543 0.01543 1.77657 D78 1.73702 -0.00018 0.00000 0.01113 0.01122 1.74824 D79 2.12784 0.00023 0.00000 0.01789 0.01789 2.14573 D80 -0.06027 0.00002 0.00000 0.01212 0.01215 -0.04812 D81 0.60491 -0.00003 0.00000 -0.01065 -0.01080 0.59411 D82 -1.13204 -0.00011 0.00000 0.01136 0.01134 -1.12071 D83 -1.15617 -0.00018 0.00000 0.00706 0.00713 -1.14904 D84 -0.76535 0.00023 0.00000 0.01382 0.01380 -0.75155 D85 -2.95346 0.00002 0.00000 0.00805 0.00806 -2.94539 D86 -0.60010 0.00002 0.00000 -0.00317 -0.00313 -0.60324 D87 0.73816 0.00003 0.00000 0.01066 0.01070 0.74886 D88 1.12997 0.00009 0.00000 0.00865 0.00867 1.13864 D89 1.19533 0.00002 0.00000 0.00760 0.00763 1.20297 D90 2.94141 0.00026 0.00000 0.01882 0.01895 2.96037 D91 2.79960 -0.00007 0.00000 -0.00543 -0.00544 2.79416 D92 -2.14532 -0.00006 0.00000 0.00840 0.00839 -2.13693 D93 -1.75351 0.00001 0.00000 0.00639 0.00636 -1.74715 D94 -1.68815 -0.00007 0.00000 0.00534 0.00533 -1.68282 D95 0.05793 0.00018 0.00000 0.01656 0.01665 0.07458 D96 0.00796 0.00004 0.00000 -0.00970 -0.00977 -0.00181 D97 -2.71584 0.00008 0.00000 0.00242 0.00227 -2.71357 D98 1.79288 -0.00038 0.00000 -0.02433 -0.02459 1.76830 D99 -2.67172 0.00042 0.00000 0.00708 0.00710 -2.66462 D100 0.88767 0.00046 0.00000 0.01919 0.01914 0.90681 D101 -0.88680 0.00000 0.00000 -0.00756 -0.00771 -0.89451 D102 2.74240 0.00007 0.00000 -0.00543 -0.00537 2.73702 D103 0.01860 0.00011 0.00000 0.00668 0.00667 0.02527 D104 -1.75586 -0.00035 0.00000 -0.02007 -0.02019 -1.77605 D105 -1.69037 -0.00037 0.00000 -0.00656 -0.00636 -1.69673 D106 1.86902 -0.00033 0.00000 0.00555 0.00568 1.87470 D107 0.09456 -0.00079 0.00000 -0.02120 -0.02118 0.07338 D108 -3.08926 -0.00052 0.00000 -0.00676 -0.00685 -3.09611 D109 -0.98235 -0.00043 0.00000 0.00022 0.00016 -0.98218 D110 -0.37614 -0.00024 0.00000 -0.00832 -0.00828 -0.38442 D111 1.73077 -0.00015 0.00000 -0.00134 -0.00127 1.72950 D112 -1.12903 0.00021 0.00000 -0.00757 -0.00756 -1.13659 D113 0.97788 0.00030 0.00000 -0.00060 -0.00054 0.97734 D114 2.60201 -0.00050 0.00000 -0.01478 -0.01477 2.58724 D115 0.47302 -0.00049 0.00000 -0.00875 -0.00872 0.46430 D116 -2.13689 -0.00061 0.00000 -0.02054 -0.02050 -2.15739 D117 -1.63911 -0.00066 0.00000 -0.02212 -0.02211 -1.66122 D118 -0.48935 -0.00014 0.00000 -0.00094 -0.00094 -0.49030 D119 -2.61834 -0.00013 0.00000 0.00509 0.00510 -2.61324 D120 1.05494 -0.00025 0.00000 -0.00671 -0.00667 1.04826 D121 1.55271 -0.00030 0.00000 -0.00829 -0.00828 1.54442 D122 -0.05965 -0.00010 0.00000 -0.00899 -0.00899 -0.06864 D123 -2.18864 -0.00008 0.00000 -0.00296 -0.00294 -2.19159 D124 1.48463 -0.00021 0.00000 -0.01475 -0.01472 1.46992 D125 1.98241 -0.00026 0.00000 -0.01633 -0.01633 1.96608 D126 1.16225 0.00007 0.00000 -0.00347 -0.00353 1.15872 D127 -0.96674 0.00008 0.00000 0.00256 0.00251 -0.96423 D128 2.70654 -0.00004 0.00000 -0.00924 -0.00926 2.69727 D129 -3.07888 -0.00009 0.00000 -0.01082 -0.01087 -3.08975 D130 1.18210 0.00002 0.00000 -0.00511 -0.00517 1.17693 D131 -0.94690 0.00004 0.00000 0.00092 0.00087 -0.94602 D132 2.72638 -0.00009 0.00000 -0.01088 -0.01090 2.71548 D133 -3.05903 -0.00014 0.00000 -0.01246 -0.01251 -3.07154 D134 -2.62279 -0.00008 0.00000 -0.00921 -0.00927 -2.63206 D135 -0.50994 -0.00001 0.00000 0.00635 0.00631 -0.50364 D136 2.17763 -0.00041 0.00000 -0.00858 -0.00862 2.16902 D137 1.58775 0.00004 0.00000 0.01261 0.01261 1.60036 D138 0.02866 0.00010 0.00000 -0.00512 -0.00518 0.02348 D139 2.14150 0.00017 0.00000 0.01043 0.01040 2.15190 D140 -1.45410 -0.00023 0.00000 -0.00449 -0.00452 -1.45863 D141 -2.04399 0.00022 0.00000 0.01669 0.01670 -2.02729 D142 -1.12248 0.00000 0.00000 -0.01866 -0.01874 -1.14121 D143 0.99037 0.00008 0.00000 -0.00310 -0.00316 0.98721 D144 -2.60524 -0.00032 0.00000 -0.01803 -0.01808 -2.62332 D145 3.08806 0.00012 0.00000 0.00316 0.00315 3.09121 D146 -1.14216 0.00002 0.00000 -0.01569 -0.01569 -1.15785 D147 0.97069 0.00009 0.00000 -0.00013 -0.00011 0.97058 D148 -2.62492 -0.00031 0.00000 -0.01506 -0.01503 -2.63995 D149 3.06838 0.00014 0.00000 0.00613 0.00619 3.07457 D150 3.03765 -0.00012 0.00000 -0.00407 -0.00403 3.03361 D151 0.91973 -0.00013 0.00000 -0.00487 -0.00482 0.91491 D152 1.13396 0.00015 0.00000 0.00137 0.00128 1.13524 D153 -0.98396 0.00015 0.00000 0.00057 0.00049 -0.98347 Item Value Threshold Converged? Maximum Force 0.003537 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.053515 0.001800 NO RMS Displacement 0.010363 0.001200 NO Predicted change in Energy=-2.612715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.792123 -0.478173 2.772908 2 6 0 1.918816 1.805205 2.963316 3 8 0 1.374269 0.637035 3.502867 4 8 0 1.586504 2.891521 3.321723 5 8 0 1.336665 -1.565320 2.949255 6 6 0 5.659969 1.251151 2.199156 7 6 0 5.588962 -0.307262 2.151090 8 1 0 5.519055 1.674830 1.214813 9 1 0 6.650567 1.545713 2.528634 10 1 0 5.445626 -0.657095 1.137819 11 1 0 6.535284 -0.714317 2.492648 12 6 0 4.232217 -0.235477 4.252507 13 1 0 3.734186 -0.768157 5.038429 14 6 0 4.320975 1.157343 4.314204 15 1 0 3.895028 1.677518 5.149430 16 6 0 2.830847 0.007311 1.839936 17 1 0 3.127369 -0.585471 1.006654 18 6 0 2.912750 1.371641 1.949869 19 1 0 3.265126 2.052294 1.212539 20 6 0 4.520200 -0.863656 3.071762 21 1 0 4.282693 -1.905476 2.957957 22 6 0 4.672966 1.848886 3.183397 23 1 0 4.581155 2.919159 3.173245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294803 0.000000 3 O 1.396828 1.397237 0.000000 4 O 3.420279 1.191205 2.271688 0.000000 5 O 1.191818 3.420459 2.271182 4.479351 0.000000 6 C 4.275509 3.858386 4.521507 4.532559 5.214030 7 C 3.851214 4.311867 4.525774 5.255688 4.505753 8 H 4.577456 4.004495 4.846799 4.624323 5.567697 9 H 5.268800 4.758755 5.441888 5.299521 6.171953 10 H 4.006696 4.672660 4.883050 5.679343 4.581456 11 H 4.757297 5.280274 5.429804 6.178985 5.287564 12 C 2.863943 3.343385 3.080764 4.200509 3.442553 13 H 2.998046 3.771452 3.146700 4.577429 3.278449 14 C 3.383134 2.831075 3.100333 3.386698 4.264046 15 H 3.836282 2.949714 3.185593 3.184902 4.679956 16 C 1.478201 2.307858 2.298589 3.473147 2.436460 17 H 2.216765 3.317297 3.286177 4.452335 2.817876 18 C 2.314089 1.484237 2.306160 2.439457 3.479736 19 H 3.317793 2.222346 3.289970 2.823248 4.452222 20 C 2.771338 3.728509 3.512094 4.771835 3.262244 21 H 2.876522 4.399670 3.901310 5.514793 2.965614 22 C 3.725983 2.763274 3.528745 3.260747 4.779386 23 H 4.413709 2.893615 3.949792 2.998457 5.539624 6 7 8 9 10 6 C 0.000000 7 C 1.560769 0.000000 8 H 1.080876 2.193214 0.000000 9 H 1.084715 2.168654 1.738711 0.000000 10 H 2.194033 1.081502 2.334351 2.870298 0.000000 11 H 2.171492 1.085302 2.893719 2.263254 1.739594 12 C 2.909430 2.502371 3.812192 3.463061 3.369184 13 H 3.980918 3.462563 4.875857 4.489804 4.261000 14 C 2.505021 2.903777 3.362946 2.960758 3.827068 15 H 3.464234 3.974771 4.256604 3.805120 4.893648 16 C 3.111287 2.793379 3.224571 4.175074 2.787736 17 H 3.348030 2.728841 3.297341 4.389908 2.323070 18 C 2.761136 3.165645 2.724895 3.786363 3.345244 19 H 2.711184 3.442179 2.285319 3.667416 3.478643 20 C 2.555958 1.516399 3.299983 3.261673 2.153884 21 H 3.526607 2.216227 4.169620 4.207356 2.494748 22 C 1.516638 2.560015 2.149763 2.105121 3.325858 23 H 2.212451 3.531326 2.502692 2.565998 4.204743 11 12 13 14 15 11 H 0.000000 12 C 2.937772 0.000000 13 H 3.785505 1.072127 0.000000 14 C 3.424083 1.397009 2.139246 0.000000 15 H 4.444133 2.139560 2.453470 1.072201 0.000000 16 C 3.830095 2.800586 3.412877 3.108867 3.856789 17 H 3.720035 3.446556 4.081276 3.924536 4.782574 18 C 4.215279 3.102574 3.846127 2.760272 3.360896 19 H 4.470654 3.925630 4.776232 3.396480 4.004540 20 C 2.101961 1.368101 2.120075 2.380712 3.341423 21 H 2.590277 2.113599 2.433664 3.349886 4.217900 22 C 3.242741 2.383658 3.342359 1.371442 2.121283 23 H 4.181385 3.352356 4.218123 2.115059 2.432642 16 17 18 19 20 16 C 0.000000 17 H 1.064742 0.000000 18 C 1.371200 2.183118 0.000000 19 H 2.182701 2.649372 1.063538 0.000000 20 C 2.264926 2.506399 2.973062 3.678953 0.000000 21 H 2.648883 2.623884 3.692219 4.443633 1.074592 22 C 2.930816 3.612918 2.201752 2.430569 2.719133 23 H 3.649678 4.369216 2.583609 2.515503 3.784667 21 22 23 21 H 0.000000 22 C 3.781318 0.000000 23 H 4.838649 1.074252 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 -1.442077 -1.160327 -0.227474 2 6 0 -1.463051 1.134328 -0.211948 3 8 0 -1.993607 -0.022153 0.365403 4 8 0 -1.890208 2.221203 0.023014 5 8 0 -1.851721 -2.257873 -0.008349 6 6 0 2.361489 0.763470 -0.561936 7 6 0 2.382831 -0.795486 -0.489804 8 1 0 2.298012 1.101959 -1.586479 9 1 0 3.295440 1.144454 -0.162946 10 1 0 2.363063 -1.229073 -1.480388 11 1 0 3.310736 -1.114607 -0.026083 12 6 0 0.817479 -0.652072 1.457237 13 1 0 0.272595 -1.154637 2.231824 14 6 0 0.821624 0.744256 1.413811 15 1 0 0.284559 1.297713 2.158700 16 6 0 -0.342559 -0.681399 -1.091631 17 1 0 0.069809 -1.315201 -1.841247 18 6 0 -0.348540 0.689774 -1.085559 19 1 0 0.038470 1.333985 -1.838107 20 6 0 1.258687 -1.347818 0.365004 21 1 0 1.092509 -2.408246 0.313772 22 6 0 1.247670 1.369634 0.270028 23 1 0 1.097777 2.428083 0.164035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2346634 0.8958529 0.6737024 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6930081314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610179740 A.U. after 13 cycles Convg = 0.4481D-08 -V/T = 2.0019 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 -0.000574202 0.001053334 0.000191917 2 6 -0.001172543 -0.001252484 0.000233993 3 8 0.001934465 0.001903068 -0.002429080 4 8 0.000194340 0.000286489 0.000413166 5 8 0.000230232 -0.000185798 0.000365171 6 6 0.001330313 -0.001021105 -0.000117453 7 6 0.000167941 0.000894629 0.000520227 8 1 0.000227313 0.000426704 -0.000566136 9 1 0.000208671 -0.000036837 -0.000099713 10 1 -0.000225980 -0.000272676 0.000247322 11 1 0.000214492 0.000482516 -0.000253733 12 6 -0.000195581 0.000779908 0.000344415 13 1 -0.000129662 0.000064053 -0.000083598 14 6 -0.000122529 0.000048118 0.000102660 15 1 0.000017207 -0.000025143 0.000018630 16 6 0.000441508 0.000553118 -0.000061527 17 1 0.000754142 -0.000357299 0.000290299 18 6 -0.003075765 -0.003823990 0.002607587 19 1 0.000070174 0.000866955 -0.001007909 20 6 -0.000788470 -0.001558742 -0.002266634 21 1 -0.000137566 0.000504334 0.000197643 22 6 0.000804827 0.000705547 0.000869851 23 1 -0.000173327 -0.000034698 0.000482901 ------------------------------------------------------------------- Cartesian Forces: Max 0.003823990 RMS 0.000998150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002830714 RMS 0.000297068 Search for a saddle point. Step number 24 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 17 18 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02839 -0.00015 0.00174 0.00497 0.00703 Eigenvalues --- 0.00733 0.00871 0.01091 0.01117 0.01200 Eigenvalues --- 0.01315 0.01385 0.01512 0.01597 0.01845 Eigenvalues --- 0.02195 0.02344 0.02648 0.02684 0.02947 Eigenvalues --- 0.03076 0.03261 0.03405 0.03480 0.03701 Eigenvalues --- 0.03935 0.04346 0.04547 0.05211 0.05822 Eigenvalues --- 0.07098 0.07709 0.08519 0.09732 0.11448 Eigenvalues --- 0.12180 0.12771 0.12980 0.13240 0.16622 Eigenvalues --- 0.18793 0.19678 0.21037 0.24311 0.25068 Eigenvalues --- 0.26112 0.26710 0.26981 0.28086 0.28561 Eigenvalues --- 0.28694 0.30702 0.33093 0.35470 0.37857 Eigenvalues --- 0.39629 0.40396 0.40462 0.40586 0.40767 Eigenvalues --- 0.53075 0.63564 0.67043 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 0.36383 0.33495 0.25768 0.23069 0.22955 R25 R24 R30 D76 D138 1 0.22437 0.22377 0.19469 -0.12959 -0.11817 RFO step: Lambda0=2.745822099D-06 Lambda=-3.65414399D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.03357067 RMS(Int)= 0.00244657 Iteration 2 RMS(Cart)= 0.00203747 RMS(Int)= 0.00035723 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00035722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63962 -0.00066 0.00000 -0.00047 -0.00045 2.63918 R2 2.25221 0.00014 0.00000 -0.00038 -0.00038 2.25183 R3 2.79340 -0.00053 0.00000 0.00183 0.00176 2.79516 R4 2.64039 -0.00283 0.00000 -0.02351 -0.02345 2.61695 R5 2.25105 0.00033 0.00000 0.00273 0.00273 2.25378 R6 2.80480 -0.00067 0.00000 -0.00550 -0.00547 2.79933 R7 2.94943 -0.00044 0.00000 -0.00143 -0.00034 2.94908 R8 2.04256 0.00045 0.00000 0.00481 0.00616 2.04871 R9 2.04981 0.00015 0.00000 0.00042 0.00042 2.05023 R10 2.86603 0.00111 0.00000 0.00799 0.00825 2.87428 R11 2.04374 -0.00011 0.00000 0.00002 0.00002 2.04376 R12 2.05092 -0.00007 0.00000 -0.00012 -0.00012 2.05080 R13 2.86558 0.00027 0.00000 -0.00236 -0.00162 2.86396 R14 6.09356 0.00043 0.00000 0.24963 0.24833 6.34188 R15 2.02603 -0.00003 0.00000 0.00015 0.00015 2.02618 R16 2.63996 -0.00017 0.00000 -0.00165 -0.00133 2.63863 R17 2.58534 0.00071 0.00000 0.00341 0.00358 2.58892 R18 2.02617 0.00000 0.00000 -0.00025 -0.00025 2.02592 R19 2.59165 -0.00008 0.00000 -0.00199 -0.00186 2.58979 R20 2.01207 0.00029 0.00000 0.00236 0.00235 2.01442 R21 2.59119 -0.00086 0.00000 -0.00784 -0.00736 2.58383 R22 4.28009 -0.00019 0.00000 0.01543 0.01555 4.29564 R23 5.00566 -0.00019 0.00000 0.04114 0.04111 5.04678 R24 5.53844 0.00000 0.00000 0.00631 0.00603 5.54447 R25 4.73641 -0.00041 0.00000 -0.00035 -0.00022 4.73619 R26 2.00979 0.00105 0.00000 0.00808 0.00826 2.01806 R27 5.61827 -0.00038 0.00000 -0.00465 -0.00543 5.61284 R28 4.16071 0.00055 0.00000 -0.00950 -0.00958 4.15113 R29 4.88231 0.00049 0.00000 -0.02519 -0.02525 4.85706 R30 4.59311 0.00065 0.00000 0.01624 0.01631 4.60942 R31 2.03069 -0.00046 0.00000 -0.00384 -0.00349 2.02720 R32 2.03004 -0.00029 0.00000 -0.00103 -0.00074 2.02930 A1 2.13723 0.00020 0.00000 -0.00397 -0.00390 2.13333 A2 1.85233 -0.00052 0.00000 0.00044 0.00030 1.85263 A3 2.29363 0.00032 0.00000 0.00352 0.00359 2.29722 A4 2.13830 0.00025 0.00000 0.00341 0.00338 2.14168 A5 1.85504 -0.00056 0.00000 -0.00270 -0.00273 1.85231 A6 2.28982 0.00030 0.00000 -0.00080 -0.00083 2.28899 A7 1.92742 0.00108 0.00000 0.00639 0.00644 1.93386 A8 1.93629 0.00007 0.00000 0.00729 0.00813 1.94441 A9 1.89869 0.00003 0.00000 -0.00090 -0.00044 1.89825 A10 1.96481 -0.00019 0.00000 -0.00288 -0.00491 1.95991 A11 1.86422 -0.00006 0.00000 -0.00035 -0.00095 1.86327 A12 1.93016 -0.00007 0.00000 0.00200 0.00289 1.93304 A13 1.86520 0.00023 0.00000 -0.00562 -0.00517 1.86003 A14 1.93678 0.00018 0.00000 0.00506 0.00569 1.94246 A15 1.90195 -0.00041 0.00000 -0.00649 -0.00616 1.89579 A16 1.96030 0.00026 0.00000 0.00610 0.00453 1.96484 A17 1.86408 0.00004 0.00000 -0.00230 -0.00255 1.86153 A18 1.93557 -0.00046 0.00000 -0.01073 -0.01020 1.92537 A19 1.86069 0.00038 0.00000 0.00804 0.00845 1.86915 A20 1.29681 -0.00003 0.00000 -0.06813 -0.06803 1.22878 A21 2.08575 -0.00008 0.00000 -0.00111 -0.00096 2.08479 A22 2.09707 -0.00008 0.00000 -0.00512 -0.00498 2.09208 A23 2.07433 0.00016 0.00000 0.00579 0.00549 2.07982 A24 2.08616 0.00001 0.00000 -0.00019 -0.00005 2.08612 A25 2.07445 -0.00009 0.00000 -0.00287 -0.00320 2.07125 A26 2.09397 0.00008 0.00000 0.00349 0.00366 2.09763 A27 2.10226 0.00026 0.00000 0.00805 0.00807 2.11033 A28 1.89458 -0.00056 0.00000 -0.01017 -0.01016 1.88442 A29 1.62538 0.00007 0.00000 0.02612 0.02666 1.65205 A30 1.45211 0.00020 0.00000 0.03909 0.03943 1.49154 A31 1.93769 -0.00027 0.00000 -0.01797 -0.01780 1.91990 A32 1.47467 -0.00014 0.00000 0.03372 0.03350 1.50817 A33 0.98988 0.00036 0.00000 -0.02168 -0.02124 0.96864 A34 1.24769 0.00006 0.00000 -0.02603 -0.02636 1.22133 A35 1.56912 -0.00003 0.00000 -0.02662 -0.02687 1.54225 A36 0.70739 0.00019 0.00000 -0.01923 -0.01942 0.68797 A37 2.21437 0.00029 0.00000 -0.00043 -0.00047 2.21391 A38 1.34452 -0.00015 0.00000 -0.01367 -0.01345 1.33107 A39 2.13356 0.00001 0.00000 0.01706 0.01673 2.15029 A40 2.28090 0.00009 0.00000 -0.01127 -0.01211 2.26880 A41 1.07414 0.00009 0.00000 -0.00100 -0.00112 1.07303 A42 1.48646 -0.00001 0.00000 -0.00656 -0.00661 1.47985 A43 1.88115 0.00055 0.00000 0.00970 0.00955 1.89070 A44 2.10401 -0.00038 0.00000 -0.00553 -0.00540 2.09861 A45 1.90078 0.00038 0.00000 0.02870 0.02900 1.92978 A46 1.66042 -0.00001 0.00000 -0.01387 -0.01344 1.64699 A47 1.50490 -0.00015 0.00000 -0.02991 -0.02955 1.47536 A48 2.21554 -0.00013 0.00000 -0.00925 -0.00936 2.20618 A49 2.30839 -0.00006 0.00000 0.01351 0.01303 2.32142 A50 2.16960 -0.00008 0.00000 -0.02034 -0.02090 2.14870 A51 1.29842 -0.00006 0.00000 0.02193 0.02215 1.32057 A52 1.06936 0.00010 0.00000 0.00279 0.00278 1.07214 A53 1.49323 -0.00002 0.00000 0.00547 0.00553 1.49876 A54 2.09888 -0.00021 0.00000 0.00647 0.00580 2.10468 A55 1.62521 0.00008 0.00000 -0.01158 -0.01173 1.61348 A56 1.42093 0.00009 0.00000 -0.00204 -0.00190 1.41903 A57 1.44657 0.00017 0.00000 -0.02247 -0.02286 1.42371 A58 2.03443 0.00013 0.00000 -0.00216 -0.00134 2.03310 A59 1.70703 -0.00020 0.00000 -0.01041 -0.01024 1.69679 A60 2.14499 -0.00008 0.00000 -0.01055 -0.01058 2.13442 A61 1.43704 -0.00021 0.00000 0.00176 0.00194 1.43898 A62 2.08293 0.00008 0.00000 -0.00217 -0.00228 2.08065 A63 0.80263 0.00001 0.00000 -0.00063 -0.00045 0.80218 A64 1.46814 0.00006 0.00000 0.00657 0.00664 1.47478 A65 2.17664 -0.00004 0.00000 0.01816 0.01802 2.19466 A66 2.09831 0.00010 0.00000 -0.01030 -0.01052 2.08780 A67 1.43429 -0.00001 0.00000 0.03303 0.03275 1.46704 A68 1.64213 0.00003 0.00000 0.02362 0.02346 1.66559 A69 1.45425 -0.00001 0.00000 0.01075 0.01078 1.46502 A70 2.02879 0.00014 0.00000 0.00687 0.00725 2.03603 A71 1.47043 0.00003 0.00000 -0.01117 -0.01103 1.45940 A72 1.71880 -0.00022 0.00000 -0.00209 -0.00202 1.71677 A73 2.16775 -0.00004 0.00000 0.00031 0.00010 2.16785 A74 2.08086 -0.00019 0.00000 -0.00144 -0.00161 2.07926 A75 0.81870 -0.00003 0.00000 -0.00365 -0.00351 0.81520 A76 2.17484 -0.00009 0.00000 -0.01333 -0.01358 2.16126 A77 1.42979 -0.00001 0.00000 0.00379 0.00398 1.43377 A78 3.57693 0.00012 0.00000 0.04176 0.04157 3.61850 A79 3.40105 -0.00005 0.00000 -0.00163 -0.00158 3.39948 D1 -2.98754 0.00007 0.00000 -0.02497 -0.02526 -3.01280 D2 0.15668 0.00006 0.00000 -0.02246 -0.02271 0.13397 D3 -2.86205 0.00010 0.00000 0.02727 0.02736 -2.83469 D4 -0.09271 0.00013 0.00000 0.02048 0.02058 -0.07213 D5 1.81376 0.00027 0.00000 0.02104 0.02050 1.83426 D6 2.18897 0.00023 0.00000 0.02045 0.01993 2.20890 D7 0.75531 0.00011 0.00000 0.00865 0.00899 0.76430 D8 0.28250 0.00009 0.00000 0.03012 0.03026 0.31276 D9 3.05184 0.00013 0.00000 0.02332 0.02348 3.07532 D10 -1.32488 0.00027 0.00000 0.02389 0.02340 -1.30148 D11 -0.94967 0.00022 0.00000 0.02330 0.02283 -0.92684 D12 -2.38333 0.00010 0.00000 0.01150 0.01189 -2.37144 D13 2.98989 0.00006 0.00000 0.03080 0.03094 3.02083 D14 -0.15803 -0.00008 0.00000 0.01752 0.01760 -0.14044 D15 0.09573 0.00007 0.00000 -0.00426 -0.00418 0.09155 D16 2.84021 0.00013 0.00000 -0.01774 -0.01782 2.82239 D17 -0.76598 -0.00003 0.00000 -0.01710 -0.01752 -0.78350 D18 -1.83684 -0.00011 0.00000 -0.01290 -0.01264 -1.84947 D19 -2.23189 0.00007 0.00000 -0.00946 -0.00901 -2.24090 D20 -3.05296 -0.00009 0.00000 -0.01912 -0.01907 -3.07203 D21 -0.30848 -0.00003 0.00000 -0.03259 -0.03271 -0.34119 D22 2.36852 -0.00019 0.00000 -0.03196 -0.03241 2.33611 D23 1.29766 -0.00026 0.00000 -0.02776 -0.02752 1.27013 D24 0.90260 -0.00009 0.00000 -0.02432 -0.02390 0.87870 D25 0.03287 -0.00003 0.00000 -0.11615 -0.11634 -0.08347 D26 2.08071 -0.00013 0.00000 -0.11995 -0.11990 1.96081 D27 -2.14479 0.00024 0.00000 -0.11049 -0.11067 -2.25546 D28 -2.01288 -0.00002 0.00000 -0.11941 -0.11964 -2.13252 D29 0.03496 -0.00012 0.00000 -0.12321 -0.12320 -0.08824 D30 2.09265 0.00025 0.00000 -0.11374 -0.11398 1.97867 D31 2.20640 -0.00021 0.00000 -0.11008 -0.10998 2.09642 D32 -2.02895 -0.00031 0.00000 -0.11388 -0.11354 -2.14249 D33 0.02874 0.00006 0.00000 -0.10442 -0.10431 -0.07557 D34 1.04457 -0.00007 0.00000 -0.00107 -0.00166 1.04291 D35 3.11129 -0.00003 0.00000 0.00165 0.00174 3.11303 D36 -1.14848 0.00017 0.00000 -0.00418 -0.00345 -1.15193 D37 0.54317 0.00003 0.00000 0.08039 0.08002 0.62319 D38 -0.82925 0.00003 0.00000 0.07045 0.07054 -0.75871 D39 -1.24199 0.00025 0.00000 0.07045 0.07037 -1.17162 D40 -1.65472 0.00007 0.00000 0.07605 0.07605 -1.57867 D41 -3.00834 0.00012 0.00000 0.06761 0.06739 -2.94095 D42 2.72007 -0.00007 0.00000 0.08936 0.08925 2.80932 D43 1.34765 -0.00007 0.00000 0.07942 0.07977 1.42742 D44 0.93491 0.00015 0.00000 0.07942 0.07960 1.01452 D45 0.52218 -0.00004 0.00000 0.08503 0.08529 0.60746 D46 -0.83144 0.00002 0.00000 0.07658 0.07662 -0.75482 D47 -1.54031 -0.00005 0.00000 0.08681 0.08669 -1.45362 D48 -2.91274 -0.00005 0.00000 0.07687 0.07721 -2.83552 D49 2.95771 0.00017 0.00000 0.07687 0.07704 3.03476 D50 2.54498 -0.00001 0.00000 0.08248 0.08273 2.62771 D51 1.19136 0.00004 0.00000 0.07403 0.07406 1.26542 D52 -0.58361 0.00011 0.00000 0.07997 0.08020 -0.50341 D53 1.17758 -0.00011 0.00000 0.06188 0.06202 1.23960 D54 1.56700 0.00001 0.00000 0.06766 0.06776 1.63476 D55 0.75672 0.00002 0.00000 0.06622 0.06631 0.82303 D56 2.94524 0.00009 0.00000 0.07462 0.07468 3.01993 D57 -2.76193 0.00002 0.00000 0.07695 0.07715 -2.68477 D58 -1.00074 -0.00020 0.00000 0.05885 0.05897 -0.94176 D59 -0.61132 -0.00007 0.00000 0.06463 0.06471 -0.54660 D60 -1.42159 -0.00006 0.00000 0.06320 0.06326 -1.35833 D61 0.76692 0.00001 0.00000 0.07160 0.07164 0.83856 D62 1.49837 0.00000 0.00000 0.08065 0.08070 1.57908 D63 -3.02362 -0.00022 0.00000 0.06256 0.06252 -2.96110 D64 -2.63420 -0.00009 0.00000 0.06834 0.06826 -2.56594 D65 2.83870 -0.00009 0.00000 0.06690 0.06681 2.90552 D66 -1.25596 -0.00001 0.00000 0.07530 0.07518 -1.18078 D67 -2.03873 0.00020 0.00000 0.01548 0.01596 -2.02276 D68 1.77187 -0.00007 0.00000 0.03457 0.03546 1.80732 D69 -0.43158 0.00002 0.00000 -0.00204 -0.00240 -0.43398 D70 -0.69511 0.00005 0.00000 0.00506 0.00468 -0.69043 D71 0.74768 0.00011 0.00000 0.02343 0.02413 0.77182 D72 0.00604 -0.00002 0.00000 -0.02015 -0.02020 -0.01415 D73 -2.88091 -0.00001 0.00000 -0.02253 -0.02255 -2.90346 D74 2.90494 -0.00002 0.00000 -0.02290 -0.02298 2.88196 D75 0.01798 -0.00001 0.00000 -0.02527 -0.02533 -0.00734 D76 -2.79179 -0.00007 0.00000 -0.01174 -0.01203 -2.80382 D77 1.77657 0.00000 0.00000 0.00681 0.00682 1.78339 D78 1.74824 0.00003 0.00000 -0.00639 -0.00629 1.74195 D79 2.14573 -0.00020 0.00000 0.01563 0.01564 2.16137 D80 -0.04812 -0.00005 0.00000 -0.00617 -0.00609 -0.05421 D81 0.59411 -0.00007 0.00000 -0.00956 -0.00982 0.58429 D82 -1.12071 0.00000 0.00000 0.00900 0.00903 -1.11167 D83 -1.14904 0.00003 0.00000 -0.00420 -0.00408 -1.15312 D84 -0.75155 -0.00021 0.00000 0.01781 0.01785 -0.73370 D85 -2.94539 -0.00005 0.00000 -0.00399 -0.00388 -2.94928 D86 -0.60324 0.00001 0.00000 -0.01041 -0.01019 -0.61343 D87 0.74886 -0.00001 0.00000 0.02406 0.02398 0.77284 D88 1.13864 -0.00007 0.00000 0.01368 0.01360 1.15224 D89 1.20297 0.00004 0.00000 -0.00344 -0.00357 1.19940 D90 2.96037 -0.00016 0.00000 0.00092 0.00078 2.96114 D91 2.79416 0.00003 0.00000 -0.01224 -0.01200 2.78216 D92 -2.13693 0.00001 0.00000 0.02223 0.02217 -2.11476 D93 -1.74715 -0.00004 0.00000 0.01185 0.01179 -1.73535 D94 -1.68282 0.00007 0.00000 -0.00527 -0.00537 -1.68819 D95 0.07458 -0.00013 0.00000 -0.00091 -0.00103 0.07355 D96 -0.00181 -0.00008 0.00000 -0.00942 -0.00958 -0.01139 D97 -2.71357 -0.00008 0.00000 0.00362 0.00352 -2.71005 D98 1.76830 0.00022 0.00000 -0.03611 -0.03631 1.73198 D99 -2.66462 -0.00023 0.00000 0.01817 0.01849 -2.64613 D100 0.90681 -0.00024 0.00000 0.03121 0.03159 0.93840 D101 -0.89451 0.00007 0.00000 -0.00852 -0.00825 -0.90276 D102 2.73702 -0.00007 0.00000 -0.01469 -0.01476 2.72227 D103 0.02527 -0.00007 0.00000 -0.00165 -0.00165 0.02362 D104 -1.77605 0.00024 0.00000 -0.04137 -0.04149 -1.81754 D105 -1.69673 0.00011 0.00000 -0.04958 -0.04962 -1.74635 D106 1.87470 0.00010 0.00000 -0.03654 -0.03652 1.83818 D107 0.07338 0.00041 0.00000 -0.07626 -0.07635 -0.00297 D108 -3.09611 0.00042 0.00000 0.03206 0.03256 -3.06354 D109 -0.98218 0.00019 0.00000 0.03490 0.03491 -0.94727 D110 -0.38442 0.00025 0.00000 -0.01383 -0.01362 -0.39804 D111 1.72950 0.00002 0.00000 -0.01099 -0.01128 1.71823 D112 -1.13659 0.00006 0.00000 -0.00314 -0.00251 -1.13909 D113 0.97734 -0.00018 0.00000 -0.00029 -0.00016 0.97718 D114 2.58724 0.00021 0.00000 0.01195 0.01187 2.59911 D115 0.46430 0.00011 0.00000 0.02676 0.02686 0.49116 D116 -2.15739 0.00021 0.00000 -0.00365 -0.00365 -2.16103 D117 -1.66122 0.00035 0.00000 0.04106 0.04087 -1.62035 D118 -0.49030 0.00003 0.00000 -0.00061 0.00003 -0.49026 D119 -2.61324 -0.00007 0.00000 0.01419 0.01503 -2.59821 D120 1.04826 0.00003 0.00000 -0.01622 -0.01548 1.03278 D121 1.54442 0.00018 0.00000 0.02849 0.02904 1.57346 D122 -0.06864 0.00014 0.00000 -0.00394 -0.00393 -0.07258 D123 -2.19159 0.00004 0.00000 0.01087 0.01106 -2.18053 D124 1.46992 0.00014 0.00000 -0.01955 -0.01945 1.45047 D125 1.96608 0.00029 0.00000 0.02516 0.02507 1.99115 D126 1.15872 -0.00009 0.00000 -0.03051 -0.03074 1.12798 D127 -0.96423 -0.00018 0.00000 -0.01570 -0.01574 -0.97997 D128 2.69727 -0.00008 0.00000 -0.04612 -0.04625 2.65102 D129 -3.08975 0.00006 0.00000 -0.00141 -0.00173 -3.09148 D130 1.17693 -0.00005 0.00000 -0.03033 -0.03054 1.14639 D131 -0.94602 -0.00015 0.00000 -0.01553 -0.01554 -0.96156 D132 2.71548 -0.00004 0.00000 -0.04594 -0.04605 2.66943 D133 -3.07154 0.00010 0.00000 -0.00123 -0.00153 -3.07307 D134 -2.63206 0.00035 0.00000 0.01114 0.01158 -2.62048 D135 -0.50364 0.00014 0.00000 0.02274 0.02271 -0.48093 D136 2.16902 0.00040 0.00000 -0.00759 -0.00771 2.16131 D137 1.60036 0.00008 0.00000 0.02591 0.02604 1.62640 D138 0.02348 0.00009 0.00000 0.01742 0.01755 0.04103 D139 2.15190 -0.00012 0.00000 0.02902 0.02868 2.18058 D140 -1.45863 0.00014 0.00000 -0.00131 -0.00174 -1.46037 D141 -2.02729 -0.00018 0.00000 0.03219 0.03201 -1.99528 D142 -1.14121 0.00016 0.00000 -0.02106 -0.02047 -1.16169 D143 0.98721 -0.00005 0.00000 -0.00945 -0.00935 0.97786 D144 -2.62332 0.00021 0.00000 -0.03978 -0.03977 -2.66309 D145 3.09121 -0.00011 0.00000 -0.00629 -0.00602 3.08519 D146 -1.15785 0.00015 0.00000 -0.02193 -0.02132 -1.17917 D147 0.97058 -0.00006 0.00000 -0.01032 -0.01020 0.96038 D148 -2.63995 0.00020 0.00000 -0.04065 -0.04062 -2.68057 D149 3.07457 -0.00012 0.00000 -0.00716 -0.00687 3.06771 D150 3.03361 0.00031 0.00000 0.03180 0.03156 3.06517 D151 0.91491 0.00024 0.00000 0.03758 0.03751 0.95242 D152 1.13524 -0.00012 0.00000 -0.00838 -0.00873 1.12651 D153 -0.98347 -0.00020 0.00000 -0.00261 -0.00279 -0.98625 Item Value Threshold Converged? Maximum Force 0.002831 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.200288 0.001800 NO RMS Displacement 0.033990 0.001200 NO Predicted change in Energy=-2.526128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.775311 -0.464784 2.803559 2 6 0 1.922431 1.816227 2.934934 3 8 0 1.358824 0.678834 3.488500 4 8 0 1.618470 2.917754 3.276476 5 8 0 1.315251 -1.541368 3.025509 6 6 0 5.684315 1.263660 2.230369 7 6 0 5.578113 -0.289450 2.120825 8 1 0 5.616908 1.734579 1.256184 9 1 0 6.658161 1.519186 2.634621 10 1 0 5.374083 -0.598492 1.104688 11 1 0 6.535898 -0.722199 2.391229 12 6 0 4.250768 -0.243820 4.247558 13 1 0 3.772717 -0.790092 5.036660 14 6 0 4.300920 1.150178 4.310164 15 1 0 3.849745 1.658377 5.139325 16 6 0 2.818749 -0.018880 1.854748 17 1 0 3.104054 -0.628623 1.028224 18 6 0 2.912845 1.342490 1.940433 19 1 0 3.269490 2.002239 1.180190 20 6 0 4.544481 -0.870014 3.064976 21 1 0 4.336548 -1.917303 2.961360 22 6 0 4.652349 1.846794 3.183496 23 1 0 4.532922 2.913910 3.170128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289523 0.000000 3 O 1.396592 1.384829 0.000000 4 O 3.419037 1.192647 2.263876 0.000000 5 O 1.191616 3.413255 2.268381 4.476460 0.000000 6 C 4.312352 3.866977 4.542553 4.512367 5.252538 7 C 3.867579 4.296586 4.539880 5.224984 4.534065 8 H 4.689290 4.058821 4.922309 4.633464 5.689165 9 H 5.273225 4.754530 5.433072 5.269388 6.169803 10 H 3.981859 4.592882 4.841119 5.584379 4.588321 11 H 4.785339 5.293704 5.474395 6.181749 5.322453 12 C 2.874342 3.374600 3.129025 4.227001 3.434282 13 H 3.013669 3.825403 3.222022 4.635424 3.263171 14 C 3.355095 2.827028 3.090830 3.374667 4.220068 15 H 3.777154 2.932370 3.144744 3.167779 4.596764 16 C 1.479133 2.310369 2.299420 3.476464 2.439089 17 H 2.223559 3.317991 3.287587 4.454031 2.832325 18 C 2.303304 1.481343 2.291710 2.437596 3.470783 19 H 3.309698 2.219976 3.275720 2.821073 4.447629 20 C 2.810846 3.756054 3.567452 4.790977 3.298515 21 H 2.948669 4.446111 3.985555 5.555630 3.045272 22 C 3.710134 2.741381 3.507773 3.218699 4.758238 23 H 4.376570 2.841634 3.895103 2.916393 5.497620 6 7 8 9 10 6 C 0.000000 7 C 1.560587 0.000000 8 H 1.084133 2.201319 0.000000 9 H 1.084937 2.168330 1.740888 0.000000 10 H 2.197957 1.081513 2.350561 2.911032 0.000000 11 H 2.166728 1.085239 2.858082 2.257874 1.737902 12 C 2.897690 2.507373 3.837802 3.391945 3.356376 13 H 3.968297 3.465861 4.905814 4.407759 4.249881 14 C 2.500441 2.914953 3.376409 2.915509 3.805864 15 H 3.461715 3.986556 4.267020 3.765649 4.867788 16 C 3.161878 2.785336 3.355979 4.208911 2.725486 17 H 3.418134 2.725763 3.457041 4.452558 2.271517 18 C 2.787709 3.130403 2.816716 3.813202 3.244006 19 H 2.734913 3.386203 2.363850 3.719112 3.346463 20 C 2.558975 1.515542 3.347496 3.218869 2.145854 21 H 3.531197 2.213117 4.228853 4.160060 2.502593 22 C 1.521003 2.559267 2.158124 2.105201 3.289646 23 H 2.220851 3.529161 2.495802 2.597819 4.160597 11 12 13 14 15 11 H 0.000000 12 C 2.982721 0.000000 13 H 3.825975 1.072208 0.000000 14 C 3.490449 1.396304 2.138094 0.000000 15 H 4.520464 2.138790 2.451831 1.072070 0.000000 16 C 3.820951 2.797644 3.410189 3.097191 3.829437 17 H 3.693791 3.439060 4.067031 3.920172 4.763148 18 C 4.194362 3.103102 3.856671 2.753064 3.348205 19 H 4.422510 3.926376 4.787767 3.403908 4.016178 20 C 2.107492 1.369995 2.118856 2.385579 3.343403 21 H 2.567190 2.112394 2.428041 3.351116 4.214973 22 C 3.282556 2.379950 3.340830 1.370458 2.122485 23 H 4.223730 3.348392 4.216811 2.112879 2.433276 16 17 18 19 20 16 C 0.000000 17 H 1.065987 0.000000 18 C 1.367306 2.180361 0.000000 19 H 2.177870 2.640436 1.067911 0.000000 20 C 2.273154 2.506284 2.970187 3.664404 0.000000 21 H 2.670639 2.629972 3.700740 4.435537 1.072748 22 C 2.934008 3.629065 2.196681 2.439200 2.721531 23 H 3.642783 4.379379 2.570245 2.527301 3.785403 21 22 23 21 H 0.000000 22 C 3.783848 0.000000 23 H 4.839708 1.073861 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 -1.458587 -1.150215 -0.225098 2 6 0 -1.458298 1.139299 -0.218809 3 8 0 -2.008875 0.000201 0.344283 4 8 0 -1.859120 2.236188 0.023232 5 8 0 -1.875794 -2.240234 0.015206 6 6 0 2.381752 0.790408 -0.511733 7 6 0 2.377632 -0.769976 -0.536568 8 1 0 2.387598 1.202101 -1.514638 9 1 0 3.292438 1.129318 -0.029156 10 1 0 2.297359 -1.146501 -1.547239 11 1 0 3.326044 -1.125247 -0.146645 12 6 0 0.838393 -0.693012 1.441243 13 1 0 0.314288 -1.224741 2.210792 14 6 0 0.800907 0.702677 1.423581 15 1 0 0.238211 1.225593 2.171422 16 6 0 -0.350813 -0.691123 -1.091068 17 1 0 0.052790 -1.325671 -1.846568 18 6 0 -0.345141 0.676122 -1.079464 19 1 0 0.048860 1.314752 -1.839298 20 6 0 1.287884 -1.362879 0.333940 21 1 0 1.152795 -2.425405 0.274122 22 6 0 1.225239 1.357680 0.297050 23 1 0 1.046123 2.412662 0.206994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2381911 0.8934748 0.6719622 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6304156615 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610002759 A.U. after 13 cycles Convg = 0.5949D-08 -V/T = 2.0019 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 -0.000143016 -0.002188181 0.000069074 2 6 0.001019776 0.003676186 0.000377432 3 8 -0.001402135 -0.003242192 0.001841495 4 8 -0.000016502 -0.000385621 -0.000955530 5 8 0.000045611 0.000096571 -0.000178242 6 6 -0.001775033 0.000815468 0.000102264 7 6 0.001058941 0.000309160 -0.001431298 8 1 -0.000511214 -0.001378594 0.001228167 9 1 -0.000072135 0.000011865 -0.000124138 10 1 0.000692050 0.000311240 -0.000253251 11 1 -0.000116903 -0.000092291 0.000138139 12 6 -0.000384211 -0.001183950 0.000092223 13 1 -0.000273236 0.000017190 -0.000039213 14 6 0.000052091 -0.000845726 0.000135800 15 1 0.000175297 0.000076426 0.000096042 16 6 -0.000845398 -0.002297268 0.000541408 17 1 0.000153807 -0.000190521 0.001618319 18 6 0.001361052 0.004048716 -0.004825229 19 1 -0.000097652 -0.000828683 0.001540241 20 6 -0.000789050 0.002391896 0.000782674 21 1 -0.000887715 -0.000689240 -0.000487277 22 6 0.002528795 0.001389175 -0.000445829 23 1 0.000226781 0.000178374 0.000176730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004825229 RMS 0.001324352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004190657 RMS 0.000430675 Search for a saddle point. Step number 25 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 18 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02833 0.00054 0.00261 0.00533 0.00694 Eigenvalues --- 0.00733 0.00873 0.01096 0.01112 0.01192 Eigenvalues --- 0.01301 0.01384 0.01504 0.01630 0.01830 Eigenvalues --- 0.02188 0.02344 0.02639 0.02680 0.02941 Eigenvalues --- 0.03056 0.03249 0.03400 0.03472 0.03676 Eigenvalues --- 0.03924 0.04333 0.04522 0.05181 0.05804 Eigenvalues --- 0.07087 0.07754 0.08467 0.09682 0.11343 Eigenvalues --- 0.12181 0.12818 0.12949 0.13190 0.16622 Eigenvalues --- 0.18549 0.19683 0.21058 0.24376 0.24957 Eigenvalues --- 0.25920 0.26729 0.26912 0.28060 0.28304 Eigenvalues --- 0.28701 0.30523 0.32757 0.35299 0.37915 Eigenvalues --- 0.39628 0.40397 0.40457 0.40586 0.40761 Eigenvalues --- 0.52961 0.63569 0.67040 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 0.36431 0.33496 0.25745 0.23106 0.22920 R25 R24 R30 D76 D138 1 0.22610 0.22423 0.19327 -0.12974 -0.11623 RFO step: Lambda0=6.369441231D-08 Lambda=-6.40371282D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01521865 RMS(Int)= 0.00021130 Iteration 2 RMS(Cart)= 0.00021013 RMS(Int)= 0.00009553 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63918 0.00048 0.00000 -0.00384 -0.00384 2.63534 R2 2.25183 -0.00014 0.00000 -0.00005 -0.00005 2.25178 R3 2.79516 0.00068 0.00000 0.00298 0.00295 2.79810 R4 2.61695 0.00419 0.00000 0.01573 0.01576 2.63271 R5 2.25378 -0.00063 0.00000 -0.00155 -0.00155 2.25223 R6 2.79933 0.00082 0.00000 -0.00173 -0.00171 2.79762 R7 2.94908 -0.00043 0.00000 -0.00152 -0.00141 2.94768 R8 2.04871 -0.00124 0.00000 -0.00499 -0.00471 2.04400 R9 2.05023 -0.00011 0.00000 0.00011 0.00011 2.05034 R10 2.87428 -0.00135 0.00000 -0.00604 -0.00588 2.86839 R11 2.04376 0.00002 0.00000 0.00033 0.00033 2.04410 R12 2.05080 -0.00003 0.00000 -0.00043 -0.00043 2.05037 R13 2.86396 0.00150 0.00000 0.00404 0.00411 2.86807 R14 6.34188 -0.00035 0.00000 -0.07678 -0.07690 6.26498 R15 2.02618 0.00008 0.00000 -0.00001 -0.00001 2.02616 R16 2.63863 0.00019 0.00000 -0.00040 -0.00023 2.63841 R17 2.58892 -0.00040 0.00000 0.00143 0.00153 2.59045 R18 2.02592 0.00004 0.00000 0.00019 0.00019 2.02611 R19 2.58979 0.00076 0.00000 0.00064 0.00071 2.59051 R20 2.01442 -0.00077 0.00000 -0.00116 -0.00135 2.01308 R21 2.58383 0.00203 0.00000 0.00441 0.00446 2.58829 R22 4.29564 -0.00050 0.00000 -0.07480 -0.07476 4.22088 R23 5.04678 -0.00054 0.00000 -0.09945 -0.09942 4.94735 R24 5.54447 0.00113 0.00000 0.03200 0.03178 5.57626 R25 4.73619 -0.00076 0.00000 -0.08088 -0.08074 4.65545 R26 2.01806 -0.00140 0.00000 -0.00447 -0.00457 2.01349 R27 5.61284 0.00058 0.00000 -0.03803 -0.03826 5.57458 R28 4.15113 0.00023 0.00000 0.06095 0.06091 4.21204 R29 4.85706 0.00012 0.00000 0.07427 0.07428 4.93134 R30 4.60942 -0.00031 0.00000 0.03705 0.03718 4.64660 R31 2.02720 0.00108 0.00000 0.00201 0.00196 2.02916 R32 2.02930 0.00020 0.00000 0.00053 0.00050 2.02980 A1 2.13333 0.00018 0.00000 0.00451 0.00454 2.13786 A2 1.85263 -0.00010 0.00000 -0.00046 -0.00052 1.85211 A3 2.29722 -0.00008 0.00000 -0.00408 -0.00405 2.29316 A4 2.14168 0.00067 0.00000 -0.00284 -0.00288 2.13880 A5 1.85231 -0.00032 0.00000 -0.00056 -0.00054 1.85177 A6 2.28899 -0.00035 0.00000 0.00360 0.00357 2.29256 A7 1.93386 -0.00005 0.00000 -0.00131 -0.00131 1.93254 A8 1.94441 -0.00055 0.00000 -0.00574 -0.00563 1.93878 A9 1.89825 -0.00016 0.00000 -0.00022 -0.00015 1.89810 A10 1.95991 0.00077 0.00000 0.00328 0.00284 1.96275 A11 1.86327 0.00023 0.00000 0.00068 0.00058 1.86385 A12 1.93304 0.00005 0.00000 -0.00115 -0.00087 1.93217 A13 1.86003 -0.00037 0.00000 0.00348 0.00355 1.86358 A14 1.94246 -0.00012 0.00000 -0.00416 -0.00401 1.93846 A15 1.89579 0.00026 0.00000 0.00242 0.00251 1.89830 A16 1.96484 -0.00060 0.00000 -0.00094 -0.00132 1.96352 A17 1.86153 -0.00020 0.00000 0.00174 0.00168 1.86321 A18 1.92537 0.00065 0.00000 0.00464 0.00477 1.93015 A19 1.86915 0.00003 0.00000 -0.00356 -0.00347 1.86568 A20 1.22878 0.00026 0.00000 0.02586 0.02589 1.25467 A21 2.08479 0.00013 0.00000 0.00089 0.00089 2.08567 A22 2.09208 0.00009 0.00000 0.00240 0.00237 2.09445 A23 2.07982 -0.00021 0.00000 -0.00450 -0.00447 2.07535 A24 2.08612 -0.00001 0.00000 -0.00054 -0.00054 2.08558 A25 2.07125 0.00009 0.00000 0.00333 0.00333 2.07458 A26 2.09763 -0.00008 0.00000 -0.00214 -0.00214 2.09549 A27 2.11033 -0.00043 0.00000 -0.00698 -0.00694 2.10339 A28 1.88442 0.00091 0.00000 0.00277 0.00282 1.88724 A29 1.65205 -0.00002 0.00000 -0.00226 -0.00226 1.64979 A30 1.49154 -0.00038 0.00000 -0.00569 -0.00572 1.48582 A31 1.91990 0.00058 0.00000 -0.00047 -0.00048 1.91941 A32 1.50817 0.00009 0.00000 0.00311 0.00322 1.51139 A33 0.96864 -0.00041 0.00000 0.00072 0.00058 0.96922 A34 1.22133 -0.00022 0.00000 0.00930 0.00918 1.23051 A35 1.54225 0.00011 0.00000 0.01653 0.01652 1.55877 A36 0.68797 -0.00038 0.00000 0.00421 0.00414 0.69211 A37 2.21391 -0.00043 0.00000 0.00214 0.00203 2.21593 A38 1.33107 -0.00008 0.00000 -0.01521 -0.01527 1.31580 A39 2.15029 -0.00026 0.00000 0.00180 0.00169 2.15198 A40 2.26880 0.00013 0.00000 0.02419 0.02423 2.29303 A41 1.07303 -0.00013 0.00000 0.00005 -0.00005 1.07297 A42 1.47985 0.00018 0.00000 0.01037 0.01040 1.49026 A43 1.89070 -0.00043 0.00000 -0.00157 -0.00166 1.88904 A44 2.09861 0.00020 0.00000 0.00381 0.00371 2.10232 A45 1.92978 -0.00017 0.00000 -0.00241 -0.00244 1.92734 A46 1.64699 0.00011 0.00000 -0.00277 -0.00277 1.64422 A47 1.47536 0.00016 0.00000 -0.00015 -0.00018 1.47518 A48 2.20618 0.00030 0.00000 0.00939 0.00918 2.21535 A49 2.32142 -0.00024 0.00000 -0.02171 -0.02162 2.29980 A50 2.14870 0.00002 0.00000 -0.00554 -0.00546 2.14324 A51 1.32057 0.00003 0.00000 -0.00250 -0.00252 1.31805 A52 1.07214 -0.00010 0.00000 0.00186 0.00179 1.07393 A53 1.49876 -0.00006 0.00000 -0.00567 -0.00566 1.49310 A54 2.10468 0.00012 0.00000 -0.00632 -0.00678 2.09790 A55 1.61348 0.00009 0.00000 0.02308 0.02310 1.63658 A56 1.41903 0.00010 0.00000 0.02276 0.02273 1.44176 A57 1.42371 -0.00023 0.00000 0.01641 0.01639 1.44010 A58 2.03310 0.00018 0.00000 0.00107 0.00133 2.03443 A59 1.69679 0.00030 0.00000 0.01099 0.01106 1.70785 A60 2.13442 0.00020 0.00000 0.01821 0.01832 2.15274 A61 1.43898 0.00030 0.00000 0.01213 0.01223 1.45121 A62 2.08065 -0.00029 0.00000 -0.00073 -0.00068 2.07997 A63 0.80218 0.00013 0.00000 0.00928 0.00933 0.81151 A64 1.47478 -0.00023 0.00000 -0.02525 -0.02529 1.44949 A65 2.19466 -0.00002 0.00000 -0.01644 -0.01646 2.17821 A66 2.08780 -0.00011 0.00000 0.00708 0.00671 2.09450 A67 1.46704 -0.00010 0.00000 -0.01712 -0.01709 1.44995 A68 1.66559 -0.00010 0.00000 -0.02273 -0.02273 1.64286 A69 1.46502 0.00001 0.00000 -0.02139 -0.02136 1.44366 A70 2.03603 -0.00001 0.00000 0.00023 0.00038 2.03641 A71 1.45940 -0.00028 0.00000 -0.01044 -0.01035 1.44905 A72 1.71677 0.00008 0.00000 -0.00749 -0.00742 1.70936 A73 2.16785 -0.00021 0.00000 -0.01217 -0.01212 2.15573 A74 2.07926 0.00018 0.00000 0.00091 0.00092 2.08018 A75 0.81520 0.00008 0.00000 -0.00355 -0.00357 0.81163 A76 2.16126 0.00021 0.00000 0.01092 0.01088 2.17214 A77 1.43377 0.00007 0.00000 0.01457 0.01455 1.44832 A78 3.61850 -0.00034 0.00000 -0.00387 -0.00372 3.61478 A79 3.39948 0.00025 0.00000 -0.00266 -0.00261 3.39686 D1 -3.01280 -0.00006 0.00000 0.00571 0.00568 -3.00712 D2 0.13397 -0.00001 0.00000 0.01009 0.01010 0.14407 D3 -2.83469 -0.00022 0.00000 -0.00748 -0.00748 -2.84217 D4 -0.07213 -0.00016 0.00000 -0.01169 -0.01170 -0.08384 D5 1.83426 -0.00018 0.00000 0.00277 0.00267 1.83693 D6 2.20890 0.00000 0.00000 0.01252 0.01257 2.22147 D7 0.76430 0.00003 0.00000 0.00350 0.00351 0.76781 D8 0.31276 -0.00016 0.00000 -0.00256 -0.00255 0.31022 D9 3.07532 -0.00010 0.00000 -0.00676 -0.00677 3.06855 D10 -1.30148 -0.00012 0.00000 0.00769 0.00760 -1.29387 D11 -0.92684 0.00006 0.00000 0.01745 0.01750 -0.90933 D12 -2.37144 0.00009 0.00000 0.00843 0.00844 -2.36299 D13 3.02083 -0.00008 0.00000 -0.01484 -0.01486 3.00598 D14 -0.14044 0.00006 0.00000 -0.00546 -0.00551 -0.14594 D15 0.09155 -0.00018 0.00000 -0.00232 -0.00228 0.08927 D16 2.82239 0.00003 0.00000 0.02554 0.02549 2.84789 D17 -0.78350 0.00012 0.00000 0.01541 0.01535 -0.76814 D18 -1.84947 0.00017 0.00000 0.01419 0.01420 -1.83527 D19 -2.24090 0.00010 0.00000 0.02125 0.02117 -2.21973 D20 -3.07203 -0.00002 0.00000 0.00806 0.00812 -3.06391 D21 -0.34119 0.00020 0.00000 0.03591 0.03589 -0.30530 D22 2.33611 0.00029 0.00000 0.02578 0.02575 2.36186 D23 1.27013 0.00034 0.00000 0.02456 0.02460 1.29473 D24 0.87870 0.00027 0.00000 0.03162 0.03157 0.91027 D25 -0.08347 0.00019 0.00000 0.06338 0.06331 -0.02016 D26 1.96081 0.00003 0.00000 0.06457 0.06456 2.02537 D27 -2.25546 -0.00013 0.00000 0.06117 0.06109 -2.19437 D28 -2.13252 0.00032 0.00000 0.06604 0.06598 -2.06654 D29 -0.08824 0.00016 0.00000 0.06723 0.06723 -0.02101 D30 1.97867 0.00001 0.00000 0.06383 0.06376 2.04243 D31 2.09642 0.00042 0.00000 0.05992 0.05997 2.15639 D32 -2.14249 0.00026 0.00000 0.06112 0.06122 -2.08127 D33 -0.07557 0.00010 0.00000 0.05771 0.05775 -0.01782 D34 1.04291 0.00027 0.00000 -0.00792 -0.00805 1.03486 D35 3.11303 -0.00009 0.00000 -0.01096 -0.01100 3.10203 D36 -1.15193 -0.00037 0.00000 -0.00704 -0.00691 -1.15884 D37 0.62319 -0.00020 0.00000 -0.04402 -0.04415 0.57904 D38 -0.75871 0.00016 0.00000 -0.02003 -0.02004 -0.77875 D39 -1.17162 -0.00021 0.00000 -0.02310 -0.02313 -1.19475 D40 -1.57867 0.00007 0.00000 -0.01821 -0.01834 -1.59701 D41 -2.94095 -0.00002 0.00000 -0.02331 -0.02338 -2.96434 D42 2.80932 -0.00030 0.00000 -0.05000 -0.05010 2.75922 D43 1.42742 0.00006 0.00000 -0.02601 -0.02599 1.40143 D44 1.01452 -0.00031 0.00000 -0.02908 -0.02908 0.98543 D45 0.60746 -0.00003 0.00000 -0.02419 -0.02429 0.58317 D46 -0.75482 -0.00012 0.00000 -0.02928 -0.02933 -0.78415 D47 -1.45362 -0.00021 0.00000 -0.04782 -0.04786 -1.50148 D48 -2.83552 0.00015 0.00000 -0.02383 -0.02375 -2.85927 D49 3.03476 -0.00022 0.00000 -0.02690 -0.02684 3.00791 D50 2.62771 0.00006 0.00000 -0.02201 -0.02205 2.60566 D51 1.26542 -0.00003 0.00000 -0.02710 -0.02709 1.23833 D52 -0.50341 -0.00022 0.00000 -0.04878 -0.04870 -0.55211 D53 1.23960 0.00021 0.00000 -0.02283 -0.02285 1.21675 D54 1.63476 0.00009 0.00000 -0.01483 -0.01470 1.62006 D55 0.82303 -0.00005 0.00000 -0.02173 -0.02178 0.80125 D56 3.01993 -0.00016 0.00000 -0.03181 -0.03176 2.98817 D57 -2.68477 -0.00011 0.00000 -0.04618 -0.04611 -2.73088 D58 -0.94176 0.00031 0.00000 -0.02022 -0.02026 -0.96202 D59 -0.54660 0.00020 0.00000 -0.01223 -0.01212 -0.55872 D60 -1.35833 0.00006 0.00000 -0.01913 -0.01919 -1.37753 D61 0.83856 -0.00005 0.00000 -0.02921 -0.02917 0.80939 D62 1.57908 -0.00023 0.00000 -0.04866 -0.04863 1.53044 D63 -2.96110 0.00020 0.00000 -0.02270 -0.02278 -2.98388 D64 -2.56594 0.00009 0.00000 -0.01471 -0.01464 -2.58057 D65 2.90552 -0.00005 0.00000 -0.02161 -0.02171 2.88380 D66 -1.18078 -0.00016 0.00000 -0.03169 -0.03169 -1.21247 D67 -2.02276 -0.00008 0.00000 0.01044 0.01045 -2.01231 D68 1.80732 0.00029 0.00000 0.01144 0.01161 1.81893 D69 -0.43398 -0.00009 0.00000 0.00125 0.00132 -0.43266 D70 -0.69043 -0.00018 0.00000 -0.00579 -0.00583 -0.69625 D71 0.77182 -0.00007 0.00000 -0.00917 -0.00907 0.76275 D72 -0.01415 -0.00002 0.00000 0.01077 0.01076 -0.00340 D73 -2.90346 0.00000 0.00000 0.00825 0.00820 -2.89526 D74 2.88196 0.00004 0.00000 0.00561 0.00563 2.88759 D75 -0.00734 0.00007 0.00000 0.00308 0.00307 -0.00427 D76 -2.80382 0.00000 0.00000 0.00988 0.00980 -2.79403 D77 1.78339 -0.00032 0.00000 -0.02278 -0.02274 1.76066 D78 1.74195 -0.00036 0.00000 -0.02964 -0.02977 1.71219 D79 2.16137 0.00012 0.00000 -0.01942 -0.01933 2.14203 D80 -0.05421 0.00004 0.00000 -0.00722 -0.00720 -0.06141 D81 0.58429 -0.00007 0.00000 0.01528 0.01516 0.59946 D82 -1.11167 -0.00039 0.00000 -0.01737 -0.01737 -1.12905 D83 -1.15312 -0.00043 0.00000 -0.02424 -0.02440 -1.17752 D84 -0.73370 0.00005 0.00000 -0.01402 -0.01397 -0.74767 D85 -2.94928 -0.00003 0.00000 -0.00181 -0.00183 -2.95111 D86 -0.61343 0.00006 0.00000 0.01062 0.01072 -0.60271 D87 0.77284 -0.00019 0.00000 -0.01725 -0.01725 0.75558 D88 1.15224 -0.00004 0.00000 -0.01890 -0.01892 1.13332 D89 1.19940 -0.00017 0.00000 -0.02308 -0.02299 1.17641 D90 2.96114 -0.00007 0.00000 -0.01050 -0.01049 2.95066 D91 2.78216 0.00008 0.00000 0.00783 0.00790 2.79006 D92 -2.11476 -0.00018 0.00000 -0.02003 -0.02007 -2.13483 D93 -1.73535 -0.00002 0.00000 -0.02169 -0.02174 -1.75709 D94 -1.68819 -0.00016 0.00000 -0.02586 -0.02581 -1.71400 D95 0.07355 -0.00006 0.00000 -0.01328 -0.01331 0.06024 D96 -0.01139 0.00013 0.00000 0.00816 0.00813 -0.00326 D97 -2.71005 -0.00005 0.00000 -0.01996 -0.02004 -2.73008 D98 1.73198 -0.00020 0.00000 -0.00448 -0.00432 1.72767 D99 -2.64613 0.00041 0.00000 0.00500 0.00514 -2.64099 D100 0.93840 0.00022 0.00000 -0.02311 -0.02303 0.91537 D101 -0.90276 0.00007 0.00000 -0.00764 -0.00731 -0.91006 D102 2.72227 0.00023 0.00000 0.00109 0.00107 2.72333 D103 0.02362 0.00004 0.00000 -0.02702 -0.02710 -0.00349 D104 -1.81754 -0.00011 0.00000 -0.01154 -0.01138 -1.82892 D105 -1.74635 -0.00023 0.00000 0.00224 0.00201 -1.74434 D106 1.83818 -0.00042 0.00000 -0.02588 -0.02615 1.81203 D107 -0.00297 -0.00057 0.00000 -0.01040 -0.01043 -0.01341 D108 -3.06354 -0.00051 0.00000 0.00463 0.00463 -3.05891 D109 -0.94727 -0.00034 0.00000 0.00361 0.00364 -0.94363 D110 -0.39804 -0.00016 0.00000 0.00635 0.00626 -0.39178 D111 1.71823 0.00001 0.00000 0.00534 0.00527 1.72350 D112 -1.13909 0.00018 0.00000 0.00533 0.00533 -1.13376 D113 0.97718 0.00036 0.00000 0.00432 0.00434 0.98152 D114 2.59911 -0.00034 0.00000 0.00997 0.00994 2.60905 D115 0.49116 -0.00030 0.00000 -0.00253 -0.00255 0.48861 D116 -2.16103 -0.00024 0.00000 -0.00318 -0.00319 -2.16422 D117 -1.62035 -0.00038 0.00000 0.00083 0.00084 -1.61952 D118 -0.49026 0.00005 0.00000 -0.00066 -0.00059 -0.49086 D119 -2.59821 0.00010 0.00000 -0.01316 -0.01308 -2.61130 D120 1.03278 0.00016 0.00000 -0.01381 -0.01372 1.01906 D121 1.57346 0.00002 0.00000 -0.00979 -0.00970 1.56376 D122 -0.07258 -0.00004 0.00000 0.02403 0.02402 -0.04856 D123 -2.18053 0.00001 0.00000 0.01152 0.01153 -2.16899 D124 1.45047 0.00007 0.00000 0.01088 0.01089 1.46136 D125 1.99115 -0.00007 0.00000 0.01489 0.01492 2.00607 D126 1.12798 0.00007 0.00000 0.01243 0.01242 1.14041 D127 -0.97997 0.00012 0.00000 -0.00008 -0.00006 -0.98003 D128 2.65102 0.00018 0.00000 -0.00073 -0.00071 2.65032 D129 -3.09148 0.00004 0.00000 0.00329 0.00332 -3.08816 D130 1.14639 0.00007 0.00000 0.01210 0.01209 1.15848 D131 -0.96156 0.00012 0.00000 -0.00040 -0.00039 -0.96196 D132 2.66943 0.00018 0.00000 -0.00105 -0.00104 2.66839 D133 -3.07307 0.00004 0.00000 0.00297 0.00299 -3.07008 D134 -2.62048 -0.00013 0.00000 0.01351 0.01354 -2.60694 D135 -0.48093 -0.00002 0.00000 -0.00037 -0.00038 -0.48131 D136 2.16131 -0.00047 0.00000 -0.00170 -0.00165 2.15966 D137 1.62640 -0.00017 0.00000 0.00340 0.00338 1.62978 D138 0.04103 0.00003 0.00000 0.00602 0.00603 0.04706 D139 2.18058 0.00013 0.00000 -0.00787 -0.00789 2.17269 D140 -1.46037 -0.00032 0.00000 -0.00920 -0.00916 -1.46953 D141 -1.99528 -0.00002 0.00000 -0.00409 -0.00412 -1.99940 D142 -1.16169 0.00006 0.00000 0.01237 0.01239 -1.14930 D143 0.97786 0.00017 0.00000 -0.00152 -0.00153 0.97633 D144 -2.66309 -0.00028 0.00000 -0.00285 -0.00280 -2.66589 D145 3.08519 0.00001 0.00000 0.00226 0.00223 3.08742 D146 -1.17917 0.00004 0.00000 0.01144 0.01146 -1.16771 D147 0.96038 0.00014 0.00000 -0.00245 -0.00246 0.95792 D148 -2.68057 -0.00031 0.00000 -0.00378 -0.00373 -2.68430 D149 3.06771 -0.00001 0.00000 0.00133 0.00131 3.06901 D150 3.06517 -0.00014 0.00000 0.00389 0.00385 3.06902 D151 0.95242 -0.00002 0.00000 0.00329 0.00327 0.95568 D152 1.12651 0.00010 0.00000 0.00535 0.00534 1.13185 D153 -0.98625 0.00023 0.00000 0.00475 0.00476 -0.98149 Item Value Threshold Converged? Maximum Force 0.004191 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.079980 0.001800 NO RMS Displacement 0.015213 0.001200 NO Predicted change in Energy=-3.622093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783195 -0.470030 2.812190 2 6 0 1.920750 1.816559 2.928339 3 8 0 1.366135 0.671554 3.496038 4 8 0 1.600752 2.915838 3.259463 5 8 0 1.331837 -1.550144 3.034715 6 6 0 5.678311 1.267354 2.223555 7 6 0 5.581715 -0.286523 2.127414 8 1 0 5.576328 1.724612 1.248640 9 1 0 6.663133 1.533428 2.593068 10 1 0 5.411411 -0.603103 1.107206 11 1 0 6.530451 -0.714804 2.433553 12 6 0 4.236769 -0.246125 4.240504 13 1 0 3.744846 -0.792023 5.021286 14 6 0 4.311759 1.145948 4.316913 15 1 0 3.873791 1.653034 5.153932 16 6 0 2.825480 -0.021549 1.860898 17 1 0 3.110798 -0.638533 1.040695 18 6 0 2.909049 1.343678 1.932673 19 1 0 3.275456 2.003084 1.180211 20 6 0 4.520876 -0.860632 3.048543 21 1 0 4.296674 -1.904165 2.931137 22 6 0 4.672078 1.851651 3.198276 23 1 0 4.561758 2.920090 3.194906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293666 0.000000 3 O 1.394561 1.393168 0.000000 4 O 3.420153 1.191829 2.268882 0.000000 5 O 1.191590 3.419478 2.269347 4.479713 0.000000 6 C 4.305453 3.862332 4.535311 4.518527 5.242911 7 C 3.864111 4.297337 4.534552 5.233041 4.525638 8 H 4.652849 4.024064 4.887274 4.611684 5.650646 9 H 5.279740 4.762643 5.442092 5.289881 6.174641 10 H 4.011064 4.621256 4.867805 5.615717 4.610326 11 H 4.768618 5.282230 5.451698 6.177833 5.299507 12 C 2.847848 3.367549 3.104336 4.231907 3.404853 13 H 2.971845 3.809522 3.182249 4.631349 3.216182 14 C 3.356965 2.845133 3.094445 3.405917 4.218161 15 H 3.789689 2.965531 3.162318 3.217202 4.605753 16 C 1.480692 2.310110 2.298643 3.476232 2.438323 17 H 2.220162 3.317664 3.284644 4.453844 2.823447 18 C 2.308817 1.480439 2.297050 2.437970 3.475097 19 H 3.317604 2.219452 3.283524 2.821531 4.454466 20 C 2.775487 3.733960 3.535567 4.778424 3.262758 21 H 2.896285 4.414613 3.942271 5.532470 2.987694 22 C 3.726246 2.764761 3.522861 3.251043 4.770343 23 H 4.399977 2.874675 3.919005 2.961712 5.517340 6 7 8 9 10 6 C 0.000000 7 C 1.559842 0.000000 8 H 1.081640 2.194752 0.000000 9 H 1.084993 2.167607 1.739305 0.000000 10 H 2.194557 1.081689 2.337832 2.887795 0.000000 11 H 2.167762 1.085009 2.874912 2.257786 1.738943 12 C 2.904608 2.505128 3.824850 3.430466 3.365230 13 H 3.975754 3.464696 4.890873 4.452007 4.258304 14 C 2.502868 2.908379 3.368722 2.941214 3.817150 15 H 3.462968 3.979786 4.260876 3.788504 4.881641 16 C 3.151418 2.781740 3.315284 4.204951 2.755594 17 H 3.409353 2.722187 3.421482 4.443688 2.301848 18 C 2.785543 3.136659 2.779819 3.816448 3.276152 19 H 2.720952 3.385015 2.318673 3.700419 3.370437 20 C 2.559020 1.517715 3.322216 3.244726 2.151317 21 H 3.531023 2.216769 4.199563 4.187059 2.502424 22 C 1.517889 2.558510 2.152879 2.105194 3.308323 23 H 2.218501 3.530187 2.499294 2.588594 4.182498 11 12 13 14 15 11 H 0.000000 12 C 2.957315 0.000000 13 H 3.802883 1.072200 0.000000 14 C 3.454278 1.396184 2.138519 0.000000 15 H 4.479393 2.138436 2.452045 1.072172 0.000000 16 C 3.812524 2.775733 3.380372 3.099046 3.840215 17 H 3.693223 3.414758 4.033694 3.919220 4.769922 18 C 4.195567 3.101031 3.846987 2.773318 3.376823 19 H 4.421852 3.917711 4.773553 3.412844 4.033732 20 C 2.106625 1.370805 2.121001 2.383035 3.342139 21 H 2.579133 2.113558 2.431070 3.350193 4.215840 22 C 3.259607 2.382519 3.342474 1.370837 2.121627 23 H 4.203316 3.350196 4.216965 2.113996 2.432388 16 17 18 19 20 16 C 0.000000 17 H 1.065275 0.000000 18 C 1.369664 2.183000 0.000000 19 H 2.182877 2.650419 1.065491 0.000000 20 C 2.233591 2.463555 2.949938 3.639039 0.000000 21 H 2.618027 2.565521 3.670274 4.401729 1.073784 22 C 2.950828 3.646063 2.228915 2.458876 2.720617 23 H 3.667080 4.405645 2.609550 2.560169 3.783774 21 22 23 21 H 0.000000 22 C 3.783972 0.000000 23 H 4.838727 1.074125 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 -1.456973 -1.145905 -0.221649 2 6 0 -1.454259 1.147759 -0.222317 3 8 0 -2.002841 0.002588 0.350883 4 8 0 -1.864955 2.241779 0.012006 5 8 0 -1.870725 -2.237929 0.015375 6 6 0 2.379977 0.785285 -0.513603 7 6 0 2.376818 -0.774462 -0.530558 8 1 0 2.355244 1.185385 -1.518219 9 1 0 3.305664 1.127348 -0.062707 10 1 0 2.330164 -1.152180 -1.543081 11 1 0 3.310235 -1.130002 -0.106804 12 6 0 0.820109 -0.705429 1.430960 13 1 0 0.279800 -1.238747 2.188094 14 6 0 0.812477 0.690727 1.435333 15 1 0 0.263807 1.213238 2.193947 16 6 0 -0.347201 -0.686037 -1.087314 17 1 0 0.053975 -1.326235 -1.838323 18 6 0 -0.344402 0.683623 -1.085157 19 1 0 0.062264 1.324167 -1.833219 20 6 0 1.258437 -1.362207 0.310417 21 1 0 1.103537 -2.421752 0.230530 22 6 0 1.248537 1.358374 0.320303 23 1 0 1.082365 2.416906 0.245189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368934 0.8952119 0.6726187 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7485380682 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610359183 A.U. after 12 cycles Convg = 0.8951D-08 -V/T = 2.0019 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 -0.000075803 0.000083373 0.000091548 2 6 0.000006484 0.000193941 0.000066224 3 8 -0.000162967 -0.000498206 0.000196427 4 8 0.000021647 0.000031678 -0.000087381 5 8 -0.000089757 -0.000157833 -0.000039127 6 6 -0.000171195 0.000109839 0.000214531 7 6 -0.000026221 -0.000185045 -0.000250506 8 1 -0.000098759 -0.000001904 -0.000017217 9 1 -0.000011940 0.000077109 -0.000071600 10 1 0.000123200 -0.000046323 -0.000010210 11 1 -0.000051452 -0.000020949 0.000018431 12 6 -0.000019446 -0.000115942 -0.000001020 13 1 -0.000049870 0.000014317 -0.000022511 14 6 0.000076412 0.000034700 -0.000035132 15 1 0.000004918 0.000015908 -0.000001458 16 6 -0.000023440 -0.000403564 0.000079161 17 1 0.000079385 0.000048531 0.000223684 18 6 0.000420932 0.000906667 -0.000706359 19 1 -0.000143378 -0.000225122 0.000109529 20 6 0.000128149 0.000347273 0.000143440 21 1 -0.000148150 -0.000146995 -0.000067685 22 6 0.000120105 0.000027691 0.000137245 23 1 0.000091145 -0.000089148 0.000029986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906667 RMS 0.000199258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000511789 RMS 0.000058678 Search for a saddle point. Step number 26 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 17 18 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02832 0.00046 0.00318 0.00533 0.00715 Eigenvalues --- 0.00742 0.00877 0.01046 0.01125 0.01202 Eigenvalues --- 0.01319 0.01382 0.01495 0.01602 0.01834 Eigenvalues --- 0.02195 0.02347 0.02647 0.02683 0.02938 Eigenvalues --- 0.03066 0.03244 0.03396 0.03474 0.03690 Eigenvalues --- 0.03927 0.04353 0.04531 0.05186 0.05814 Eigenvalues --- 0.07092 0.07765 0.08495 0.09704 0.11371 Eigenvalues --- 0.12186 0.12815 0.12943 0.13208 0.16655 Eigenvalues --- 0.18622 0.19690 0.21044 0.24377 0.24904 Eigenvalues --- 0.25984 0.26738 0.26911 0.28018 0.28387 Eigenvalues --- 0.28694 0.30521 0.32932 0.35381 0.37854 Eigenvalues --- 0.39628 0.40397 0.40459 0.40586 0.40763 Eigenvalues --- 0.52953 0.63568 0.67042 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 0.36378 0.33537 0.25736 0.23056 0.22903 R25 R24 R30 D76 D91 1 0.22488 0.22459 0.19305 -0.12912 0.11595 RFO step: Lambda0=1.989172610D-09 Lambda=-2.12230307D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00764013 RMS(Int)= 0.00004519 Iteration 2 RMS(Cart)= 0.00004543 RMS(Int)= 0.00001812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63534 -0.00006 0.00000 -0.00109 -0.00109 2.63425 R2 2.25178 0.00017 0.00000 0.00030 0.00030 2.25207 R3 2.79810 0.00017 0.00000 0.00006 0.00005 2.79816 R4 2.63271 0.00051 0.00000 0.00060 0.00060 2.63331 R5 2.25223 0.00000 0.00000 0.00002 0.00002 2.25225 R6 2.79762 0.00016 0.00000 0.00033 0.00033 2.79796 R7 2.94768 0.00012 0.00000 0.00076 0.00080 2.94847 R8 2.04400 0.00001 0.00000 0.00081 0.00085 2.04485 R9 2.05034 -0.00002 0.00000 -0.00005 -0.00005 2.05029 R10 2.86839 -0.00016 0.00000 -0.00039 -0.00037 2.86802 R11 2.04410 0.00000 0.00000 -0.00002 -0.00002 2.04407 R12 2.05037 -0.00003 0.00000 -0.00003 -0.00003 2.05034 R13 2.86807 0.00005 0.00000 -0.00047 -0.00043 2.86763 R14 6.26498 -0.00002 0.00000 -0.05087 -0.05093 6.21405 R15 2.02616 0.00000 0.00000 -0.00005 -0.00005 2.02612 R16 2.63841 0.00004 0.00000 0.00006 0.00007 2.63848 R17 2.59045 -0.00004 0.00000 -0.00018 -0.00017 2.59027 R18 2.02611 0.00000 0.00000 0.00003 0.00003 2.02614 R19 2.59051 -0.00004 0.00000 -0.00026 -0.00025 2.59025 R20 2.01308 -0.00012 0.00000 0.00003 0.00004 2.01311 R21 2.58829 0.00026 0.00000 0.00079 0.00083 2.58912 R22 4.22088 -0.00005 0.00000 -0.00643 -0.00642 4.21445 R23 4.94735 -0.00004 0.00000 -0.01016 -0.01016 4.93720 R24 5.57626 0.00011 0.00000 -0.00162 -0.00164 5.57461 R25 4.65545 -0.00010 0.00000 -0.00676 -0.00674 4.64870 R26 2.01349 -0.00025 0.00000 -0.00037 -0.00036 2.01312 R27 5.57458 0.00012 0.00000 0.00153 0.00149 5.57606 R28 4.21204 0.00003 0.00000 0.00596 0.00596 4.21800 R29 4.93134 -0.00002 0.00000 0.01017 0.01017 4.94151 R30 4.64660 0.00000 0.00000 0.00223 0.00223 4.64884 R31 2.02916 0.00018 0.00000 0.00027 0.00029 2.02945 R32 2.02980 -0.00005 0.00000 -0.00031 -0.00029 2.02951 A1 2.13786 0.00002 0.00000 0.00068 0.00068 2.13855 A2 1.85211 0.00003 0.00000 -0.00023 -0.00024 1.85187 A3 2.29316 -0.00006 0.00000 -0.00045 -0.00045 2.29271 A4 2.13880 0.00009 0.00000 -0.00058 -0.00058 2.13823 A5 1.85177 0.00001 0.00000 0.00058 0.00058 1.85235 A6 2.29256 -0.00010 0.00000 0.00000 0.00000 2.29256 A7 1.93254 -0.00003 0.00000 -0.00014 -0.00014 1.93241 A8 1.93878 -0.00004 0.00000 0.00139 0.00141 1.94019 A9 1.89810 0.00001 0.00000 0.00018 0.00022 1.89832 A10 1.96275 0.00007 0.00000 -0.00044 -0.00054 1.96221 A11 1.86385 0.00000 0.00000 -0.00120 -0.00123 1.86262 A12 1.93217 0.00000 0.00000 -0.00161 -0.00156 1.93061 A13 1.86358 -0.00004 0.00000 0.00169 0.00170 1.86528 A14 1.93846 0.00003 0.00000 0.00104 0.00106 1.93952 A15 1.89830 0.00005 0.00000 -0.00050 -0.00047 1.89783 A16 1.96352 -0.00010 0.00000 0.00001 -0.00007 1.96345 A17 1.86321 -0.00004 0.00000 -0.00002 -0.00003 1.86318 A18 1.93015 0.00007 0.00000 0.00071 0.00074 1.93088 A19 1.86568 0.00000 0.00000 -0.00137 -0.00136 1.86432 A20 1.25467 0.00001 0.00000 0.01278 0.01277 1.26744 A21 2.08567 0.00001 0.00000 0.00008 0.00009 2.08577 A22 2.09445 0.00001 0.00000 0.00070 0.00071 2.09517 A23 2.07535 -0.00002 0.00000 -0.00088 -0.00090 2.07445 A24 2.08558 0.00001 0.00000 0.00021 0.00022 2.08579 A25 2.07458 0.00001 0.00000 0.00040 0.00038 2.07496 A26 2.09549 -0.00003 0.00000 -0.00057 -0.00056 2.09493 A27 2.10339 -0.00002 0.00000 -0.00039 -0.00039 2.10300 A28 1.88724 0.00009 0.00000 0.00064 0.00063 1.88787 A29 1.64979 0.00002 0.00000 -0.00272 -0.00270 1.64709 A30 1.48582 -0.00003 0.00000 -0.00630 -0.00628 1.47954 A31 1.91941 0.00006 0.00000 0.00643 0.00645 1.92586 A32 1.51139 -0.00002 0.00000 -0.00978 -0.00979 1.50160 A33 0.96922 -0.00006 0.00000 0.00533 0.00534 0.97456 A34 1.23051 0.00000 0.00000 0.00712 0.00712 1.23763 A35 1.55877 0.00005 0.00000 0.00736 0.00736 1.56612 A36 0.69211 -0.00002 0.00000 0.00421 0.00420 0.69631 A37 2.21593 -0.00008 0.00000 -0.00049 -0.00048 2.21545 A38 1.31580 -0.00001 0.00000 0.00168 0.00170 1.31749 A39 2.15198 -0.00005 0.00000 -0.00689 -0.00691 2.14507 A40 2.29303 0.00003 0.00000 0.00458 0.00453 2.29755 A41 1.07297 -0.00002 0.00000 0.00045 0.00044 1.07341 A42 1.49026 0.00003 0.00000 0.00159 0.00159 1.49184 A43 1.88904 -0.00011 0.00000 -0.00120 -0.00121 1.88783 A44 2.10232 0.00009 0.00000 0.00144 0.00144 2.10376 A45 1.92734 -0.00006 0.00000 -0.00554 -0.00552 1.92182 A46 1.64422 0.00002 0.00000 0.00469 0.00472 1.64894 A47 1.47518 0.00005 0.00000 0.00816 0.00819 1.48336 A48 2.21535 0.00002 0.00000 0.00050 0.00050 2.21585 A49 2.29980 -0.00006 0.00000 -0.00498 -0.00502 2.29478 A50 2.14324 0.00001 0.00000 0.00470 0.00467 2.14791 A51 1.31805 0.00005 0.00000 -0.00345 -0.00344 1.31461 A52 1.07393 -0.00002 0.00000 -0.00103 -0.00103 1.07289 A53 1.49310 -0.00003 0.00000 -0.00220 -0.00220 1.49091 A54 2.09790 0.00004 0.00000 -0.00138 -0.00140 2.09649 A55 1.63658 0.00001 0.00000 0.00150 0.00150 1.63808 A56 1.44176 -0.00001 0.00000 -0.00210 -0.00209 1.43967 A57 1.44010 -0.00001 0.00000 0.00492 0.00491 1.44501 A58 2.03443 -0.00002 0.00000 0.00033 0.00036 2.03479 A59 1.70785 0.00002 0.00000 0.00287 0.00288 1.71073 A60 2.15274 0.00000 0.00000 0.00399 0.00397 2.15671 A61 1.45121 0.00002 0.00000 -0.00031 -0.00030 1.45091 A62 2.07997 -0.00002 0.00000 0.00029 0.00029 2.08025 A63 0.81151 0.00000 0.00000 0.00016 0.00017 0.81168 A64 1.44949 -0.00002 0.00000 0.00005 0.00006 1.44955 A65 2.17821 -0.00001 0.00000 -0.00331 -0.00332 2.17489 A66 2.09450 0.00001 0.00000 0.00354 0.00353 2.09803 A67 1.44995 -0.00002 0.00000 -0.00764 -0.00765 1.44230 A68 1.64286 -0.00002 0.00000 -0.00534 -0.00535 1.63752 A69 1.44366 -0.00001 0.00000 -0.00290 -0.00290 1.44076 A70 2.03641 -0.00002 0.00000 -0.00204 -0.00202 2.03440 A71 1.44905 -0.00001 0.00000 0.00242 0.00243 1.45148 A72 1.70936 0.00004 0.00000 -0.00013 -0.00012 1.70923 A73 2.15573 -0.00002 0.00000 -0.00076 -0.00077 2.15495 A74 2.08018 0.00001 0.00000 -0.00045 -0.00046 2.07971 A75 0.81163 0.00000 0.00000 0.00031 0.00032 0.81195 A76 2.17214 0.00003 0.00000 0.00401 0.00400 2.17613 A77 1.44832 0.00003 0.00000 0.00023 0.00024 1.44856 A78 3.61478 -0.00003 0.00000 -0.01018 -0.01018 3.60460 A79 3.39686 -0.00002 0.00000 -0.00359 -0.00361 3.39326 D1 -3.00712 0.00000 0.00000 0.00372 0.00370 -3.00342 D2 0.14407 0.00000 0.00000 0.00394 0.00393 0.14800 D3 -2.84217 -0.00003 0.00000 -0.00535 -0.00535 -2.84752 D4 -0.08384 -0.00004 0.00000 -0.00604 -0.00604 -0.08987 D5 1.83693 -0.00003 0.00000 -0.00308 -0.00310 1.83383 D6 2.22147 0.00000 0.00000 -0.00334 -0.00337 2.21810 D7 0.76781 -0.00001 0.00000 -0.00184 -0.00183 0.76598 D8 0.31022 -0.00003 0.00000 -0.00512 -0.00511 0.30510 D9 3.06855 -0.00004 0.00000 -0.00581 -0.00579 3.06275 D10 -1.29387 -0.00003 0.00000 -0.00284 -0.00286 -1.29673 D11 -0.90933 0.00000 0.00000 -0.00310 -0.00313 -0.91246 D12 -2.36299 -0.00001 0.00000 -0.00161 -0.00159 -2.36458 D13 3.00598 0.00000 0.00000 -0.00087 -0.00086 3.00511 D14 -0.14594 0.00002 0.00000 -0.00067 -0.00066 -0.14660 D15 0.08927 -0.00005 0.00000 -0.00332 -0.00331 0.08596 D16 2.84789 -0.00004 0.00000 -0.00152 -0.00153 2.84636 D17 -0.76814 0.00001 0.00000 0.00085 0.00082 -0.76732 D18 -1.83527 0.00002 0.00000 -0.00052 -0.00050 -1.83578 D19 -2.21973 0.00002 0.00000 -0.00073 -0.00070 -2.22043 D20 -3.06391 -0.00003 0.00000 -0.00309 -0.00309 -3.06700 D21 -0.30530 -0.00002 0.00000 -0.00130 -0.00130 -0.30660 D22 2.36186 0.00003 0.00000 0.00107 0.00105 2.36291 D23 1.29473 0.00005 0.00000 -0.00030 -0.00028 1.29445 D24 0.91027 0.00004 0.00000 -0.00050 -0.00048 0.90979 D25 -0.02016 0.00002 0.00000 0.02551 0.02549 0.00533 D26 2.02537 0.00002 0.00000 0.02579 0.02579 2.05115 D27 -2.19437 -0.00001 0.00000 0.02377 0.02376 -2.17062 D28 -2.06654 0.00004 0.00000 0.02606 0.02604 -2.04050 D29 -0.02101 0.00004 0.00000 0.02634 0.02634 0.00532 D30 2.04243 0.00000 0.00000 0.02432 0.02431 2.06674 D31 2.15639 0.00005 0.00000 0.02412 0.02411 2.18050 D32 -2.08127 0.00004 0.00000 0.02440 0.02441 -2.05686 D33 -0.01782 0.00001 0.00000 0.02238 0.02238 0.00456 D34 1.03486 0.00001 0.00000 -0.00123 -0.00129 1.03357 D35 3.10203 0.00000 0.00000 -0.00097 -0.00099 3.10104 D36 -1.15884 -0.00004 0.00000 -0.00048 -0.00047 -1.15931 D37 0.57904 -0.00002 0.00000 -0.01768 -0.01768 0.56135 D38 -0.77875 0.00001 0.00000 -0.01494 -0.01491 -0.79367 D39 -1.19475 -0.00005 0.00000 -0.01499 -0.01497 -1.20972 D40 -1.59701 0.00001 0.00000 -0.01586 -0.01584 -1.61285 D41 -2.96434 -0.00002 0.00000 -0.01504 -0.01503 -2.97937 D42 2.75922 -0.00002 0.00000 -0.01742 -0.01743 2.74179 D43 1.40143 0.00000 0.00000 -0.01468 -0.01466 1.38677 D44 0.98543 -0.00005 0.00000 -0.01472 -0.01471 0.97072 D45 0.58317 0.00001 0.00000 -0.01560 -0.01559 0.56759 D46 -0.78415 -0.00002 0.00000 -0.01478 -0.01478 -0.79893 D47 -1.50148 -0.00004 0.00000 -0.01872 -0.01874 -1.52022 D48 -2.85927 -0.00001 0.00000 -0.01599 -0.01596 -2.87524 D49 3.00791 -0.00007 0.00000 -0.01603 -0.01602 2.99190 D50 2.60566 -0.00001 0.00000 -0.01690 -0.01689 2.58876 D51 1.23833 -0.00004 0.00000 -0.01608 -0.01608 1.22225 D52 -0.55211 0.00000 0.00000 -0.01645 -0.01646 -0.56857 D53 1.21675 0.00004 0.00000 -0.01243 -0.01244 1.20431 D54 1.62006 0.00001 0.00000 -0.01337 -0.01339 1.60667 D55 0.80125 0.00000 0.00000 -0.01338 -0.01339 0.78786 D56 2.98817 -0.00002 0.00000 -0.01452 -0.01453 2.97364 D57 -2.73088 -0.00002 0.00000 -0.01837 -0.01837 -2.74925 D58 -0.96202 0.00002 0.00000 -0.01435 -0.01435 -0.97637 D59 -0.55872 -0.00001 0.00000 -0.01529 -0.01530 -0.57401 D60 -1.37753 -0.00002 0.00000 -0.01530 -0.01530 -1.39282 D61 0.80939 -0.00004 0.00000 -0.01643 -0.01643 0.79296 D62 1.53044 -0.00001 0.00000 -0.01795 -0.01795 1.51250 D63 -2.98388 0.00003 0.00000 -0.01392 -0.01393 -2.99781 D64 -2.58057 0.00000 0.00000 -0.01486 -0.01488 -2.59545 D65 2.88380 0.00000 0.00000 -0.01488 -0.01488 2.86892 D66 -1.21247 -0.00003 0.00000 -0.01601 -0.01602 -1.22848 D67 -2.01231 0.00001 0.00000 0.00077 0.00082 -2.01150 D68 1.81893 0.00005 0.00000 -0.00480 -0.00476 1.81417 D69 -0.43266 0.00001 0.00000 0.00322 0.00320 -0.42946 D70 -0.69625 -0.00001 0.00000 0.00199 0.00196 -0.69429 D71 0.76275 -0.00003 0.00000 -0.00392 -0.00389 0.75886 D72 -0.00340 0.00001 0.00000 0.00477 0.00477 0.00138 D73 -2.89526 0.00002 0.00000 0.00469 0.00469 -2.89057 D74 2.88759 0.00001 0.00000 0.00446 0.00446 2.89205 D75 -0.00427 0.00002 0.00000 0.00437 0.00437 0.00010 D76 -2.79403 -0.00001 0.00000 0.00153 0.00152 -2.79250 D77 1.76066 -0.00005 0.00000 -0.00167 -0.00168 1.75898 D78 1.71219 -0.00003 0.00000 0.00265 0.00267 1.71486 D79 2.14203 0.00000 0.00000 -0.00445 -0.00446 2.13757 D80 -0.06141 0.00001 0.00000 -0.00046 -0.00046 -0.06187 D81 0.59946 -0.00001 0.00000 0.00194 0.00193 0.60139 D82 -1.12905 -0.00005 0.00000 -0.00126 -0.00126 -1.13031 D83 -1.17752 -0.00003 0.00000 0.00306 0.00308 -1.17443 D84 -0.74767 0.00000 0.00000 -0.00404 -0.00405 -0.75172 D85 -2.95111 0.00001 0.00000 -0.00005 -0.00004 -2.95116 D86 -0.60271 0.00000 0.00000 0.00325 0.00326 -0.59945 D87 0.75558 -0.00003 0.00000 -0.00517 -0.00517 0.75041 D88 1.13332 -0.00001 0.00000 -0.00228 -0.00229 1.13103 D89 1.17641 -0.00003 0.00000 0.00144 0.00144 1.17785 D90 2.95066 0.00001 0.00000 0.00087 0.00086 2.95152 D91 2.79006 0.00001 0.00000 0.00305 0.00306 2.79312 D92 -2.13483 -0.00002 0.00000 -0.00537 -0.00537 -2.14020 D93 -1.75709 0.00001 0.00000 -0.00248 -0.00249 -1.75958 D94 -1.71400 -0.00001 0.00000 0.00125 0.00124 -1.71276 D95 0.06024 0.00002 0.00000 0.00067 0.00066 0.06091 D96 -0.00326 0.00004 0.00000 0.00568 0.00567 0.00241 D97 -2.73008 0.00003 0.00000 0.00352 0.00351 -2.72657 D98 1.72767 -0.00002 0.00000 0.01377 0.01374 1.74141 D99 -2.64099 0.00004 0.00000 -0.00512 -0.00512 -2.64611 D100 0.91537 0.00002 0.00000 -0.00728 -0.00728 0.90809 D101 -0.91006 -0.00003 0.00000 0.00297 0.00295 -0.90711 D102 2.72333 0.00005 0.00000 0.00499 0.00499 2.72832 D103 -0.00349 0.00003 0.00000 0.00282 0.00282 -0.00066 D104 -1.82892 -0.00001 0.00000 0.01308 0.01305 -1.81587 D105 -1.74434 -0.00002 0.00000 0.01179 0.01181 -1.73253 D106 1.81203 -0.00004 0.00000 0.00963 0.00965 1.82167 D107 -0.01341 -0.00008 0.00000 0.01988 0.01988 0.00647 D108 -3.05891 -0.00010 0.00000 -0.00866 -0.00863 -3.06754 D109 -0.94363 -0.00005 0.00000 -0.00930 -0.00930 -0.95292 D110 -0.39178 -0.00006 0.00000 0.00200 0.00200 -0.38978 D111 1.72350 -0.00001 0.00000 0.00135 0.00134 1.72484 D112 -1.13376 -0.00003 0.00000 0.00015 0.00018 -1.13358 D113 0.98152 0.00002 0.00000 -0.00050 -0.00048 0.98104 D114 2.60905 0.00000 0.00000 0.00115 0.00115 2.61020 D115 0.48861 -0.00001 0.00000 -0.00364 -0.00363 0.48498 D116 -2.16422 0.00000 0.00000 0.00434 0.00433 -2.15989 D117 -1.61952 -0.00003 0.00000 -0.00590 -0.00591 -1.62543 D118 -0.49086 -0.00002 0.00000 -0.00082 -0.00080 -0.49166 D119 -2.61130 -0.00003 0.00000 -0.00561 -0.00558 -2.61688 D120 1.01906 -0.00002 0.00000 0.00236 0.00238 1.02144 D121 1.56376 -0.00005 0.00000 -0.00788 -0.00786 1.55590 D122 -0.04856 0.00001 0.00000 0.00254 0.00255 -0.04600 D123 -2.16899 -0.00001 0.00000 -0.00224 -0.00223 -2.17122 D124 1.46136 0.00001 0.00000 0.00573 0.00574 1.46710 D125 2.00607 -0.00003 0.00000 -0.00451 -0.00451 2.00156 D126 1.14041 0.00002 0.00000 0.00802 0.00801 1.14842 D127 -0.98003 0.00001 0.00000 0.00323 0.00323 -0.97680 D128 2.65032 0.00002 0.00000 0.01120 0.01120 2.66151 D129 -3.08816 -0.00001 0.00000 0.00097 0.00095 -3.08721 D130 1.15848 0.00003 0.00000 0.00811 0.00809 1.16657 D131 -0.96196 0.00001 0.00000 0.00332 0.00331 -0.95864 D132 2.66839 0.00003 0.00000 0.01129 0.01128 2.67967 D133 -3.07008 -0.00001 0.00000 0.00106 0.00103 -3.06905 D134 -2.60694 -0.00010 0.00000 -0.00433 -0.00432 -2.61126 D135 -0.48131 -0.00005 0.00000 -0.00678 -0.00678 -0.48809 D136 2.15966 -0.00009 0.00000 0.00322 0.00321 2.16287 D137 1.62978 -0.00007 0.00000 -0.00756 -0.00756 1.62222 D138 0.04706 -0.00001 0.00000 -0.00304 -0.00304 0.04402 D139 2.17269 0.00003 0.00000 -0.00549 -0.00550 2.16719 D140 -1.46953 0.00000 0.00000 0.00451 0.00449 -1.46503 D141 -1.99940 0.00002 0.00000 -0.00627 -0.00628 -2.00568 D142 -1.14930 -0.00005 0.00000 0.00419 0.00422 -1.14507 D143 0.97633 -0.00001 0.00000 0.00175 0.00176 0.97809 D144 -2.66589 -0.00004 0.00000 0.01175 0.01175 -2.65413 D145 3.08742 -0.00002 0.00000 0.00097 0.00098 3.08840 D146 -1.16771 -0.00005 0.00000 0.00430 0.00433 -1.16338 D147 0.95792 0.00000 0.00000 0.00186 0.00187 0.95978 D148 -2.68430 -0.00004 0.00000 0.01185 0.01186 -2.67244 D149 3.06901 -0.00002 0.00000 0.00107 0.00109 3.07010 D150 3.06902 -0.00005 0.00000 -0.00624 -0.00625 3.06277 D151 0.95568 -0.00006 0.00000 -0.00874 -0.00875 0.94693 D152 1.13185 0.00002 0.00000 0.00256 0.00254 1.13439 D153 -0.98149 0.00001 0.00000 0.00006 0.00005 -0.98144 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.047240 0.001800 NO RMS Displacement 0.007640 0.001200 NO Predicted change in Energy=-1.081361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784628 -0.472820 2.803316 2 6 0 1.917674 1.812920 2.934190 3 8 0 1.365416 0.662795 3.494571 4 8 0 1.594405 2.909075 3.272451 5 8 0 1.333432 -1.555236 3.015580 6 6 0 5.673868 1.264815 2.215781 7 6 0 5.582988 -0.290637 2.133729 8 1 0 5.555643 1.715146 1.238981 9 1 0 6.662864 1.538561 2.568070 10 1 0 5.424634 -0.618724 1.115246 11 1 0 6.529730 -0.712492 2.454558 12 6 0 4.233889 -0.243592 4.242504 13 1 0 3.737592 -0.786276 5.022726 14 6 0 4.317194 1.148070 4.318497 15 1 0 3.885026 1.657977 5.156836 16 6 0 2.829665 -0.016318 1.858837 17 1 0 3.120910 -0.629011 1.037476 18 6 0 2.907721 1.349406 1.935598 19 1 0 3.272348 2.013234 1.186437 20 6 0 4.515806 -0.859101 3.050646 21 1 0 4.285813 -1.901407 2.932161 22 6 0 4.677880 1.851932 3.198984 23 1 0 4.574224 2.920886 3.196981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293346 0.000000 3 O 1.393985 1.393487 0.000000 4 O 3.419574 1.191839 2.268821 0.000000 5 O 1.191747 3.419421 2.269387 4.479304 0.000000 6 C 4.300088 3.863356 4.534368 4.523512 5.237533 7 C 3.861227 4.301188 4.533083 5.238668 4.520575 8 H 4.631942 4.014737 4.873719 4.609976 5.628389 9 H 5.281872 4.767194 5.448700 5.297522 6.178567 10 H 4.015035 4.638989 4.876549 5.636449 4.607196 11 H 4.763934 5.280039 5.444556 6.175932 5.294004 12 C 2.850032 3.362407 3.099852 4.224593 3.411510 13 H 2.972895 3.798672 3.172111 4.616528 3.224891 14 C 3.367039 2.848865 3.102796 3.407188 4.231819 15 H 3.806707 2.972311 3.178356 3.219176 4.628212 16 C 1.480721 2.309593 2.298009 3.475931 2.438244 17 H 2.219963 3.317880 3.284485 4.454592 2.822387 18 C 2.309714 1.480615 2.297942 2.438143 3.475873 19 H 3.317841 2.220339 3.284442 2.823027 4.454115 20 C 2.769425 3.728746 3.526783 4.773147 3.257812 21 H 2.883294 4.405033 3.926851 5.522700 2.973776 22 C 3.732550 2.773152 3.531832 3.260486 4.777841 23 H 4.410675 2.890313 3.934970 2.980799 5.529133 6 7 8 9 10 6 C 0.000000 7 C 1.560264 0.000000 8 H 1.082088 2.196472 0.000000 9 H 1.084969 2.168121 1.738850 0.000000 10 H 2.195681 1.081677 2.340817 2.880588 0.000000 11 H 2.167777 1.084995 2.884423 2.257841 1.738903 12 C 2.907996 2.503840 3.821628 3.446697 3.367245 13 H 3.979332 3.463733 4.886630 4.470729 4.259411 14 C 2.505116 2.906084 3.367306 2.952735 3.822146 15 H 3.464727 3.977354 4.259556 3.798994 4.887557 16 C 3.139777 2.780576 3.288335 4.196912 2.765807 17 H 3.390070 2.716265 3.385794 4.425666 2.305059 18 C 2.781587 3.144210 2.762343 3.812729 3.298692 19 H 2.717899 3.397681 2.303270 3.691858 3.400677 20 C 2.559126 1.517486 3.315138 3.254461 2.151632 21 H 3.530561 2.216921 4.190320 4.197179 2.498673 22 C 1.517691 2.558240 2.151928 2.106280 3.317190 23 H 2.216876 3.530154 2.500151 2.582395 4.193525 11 12 13 14 15 11 H 0.000000 12 C 2.947458 0.000000 13 H 3.794334 1.072176 0.000000 14 C 3.439663 1.396223 2.138591 0.000000 15 H 4.462723 2.138615 2.452365 1.072188 0.000000 16 C 3.811827 2.775854 3.380438 3.101366 3.846277 17 H 3.692580 3.414598 4.035747 3.918446 4.773187 18 C 4.199964 3.101319 3.844500 2.775853 3.380342 19 H 4.432634 3.918848 4.771878 3.413211 4.033069 20 C 2.105399 1.370713 2.121325 2.382358 3.342095 21 H 2.583949 2.113775 2.431980 3.349959 4.216519 22 C 3.249584 2.382705 3.342202 1.370702 2.121183 23 H 4.192449 3.350056 4.216201 2.113466 2.431248 16 17 18 19 20 16 C 0.000000 17 H 1.065294 0.000000 18 C 1.370105 2.183165 0.000000 19 H 2.183385 2.650770 1.065299 0.000000 20 C 2.230193 2.459986 2.950724 3.643044 0.000000 21 H 2.612652 2.562386 3.668796 4.404438 1.073936 22 C 2.949958 3.640241 2.232071 2.460058 2.719921 23 H 3.668962 4.401972 2.614932 2.561445 3.783269 21 22 23 21 H 0.000000 22 C 3.783182 0.000000 23 H 4.838164 1.073970 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 -1.456403 -1.146572 -0.221779 2 6 0 -1.455741 1.146774 -0.221769 3 8 0 -2.002422 0.000559 0.351935 4 8 0 -1.868199 2.239961 0.013391 5 8 0 -1.870473 -2.239343 0.012010 6 6 0 2.377609 0.776296 -0.527868 7 6 0 2.376100 -0.783952 -0.520949 8 1 0 2.337116 1.162547 -1.537860 9 1 0 3.309775 1.126343 -0.096950 10 1 0 2.340232 -1.178244 -1.527563 11 1 0 3.305454 -1.131444 -0.081900 12 6 0 0.817154 -0.694547 1.436322 13 1 0 0.272131 -1.219544 2.195855 14 6 0 0.820222 0.701669 1.432893 15 1 0 0.278565 1.232807 2.190578 16 6 0 -0.344968 -0.685173 -1.084541 17 1 0 0.060266 -1.325924 -1.832923 18 6 0 -0.345855 0.684931 -1.086104 19 1 0 0.058926 1.324844 -1.835454 20 6 0 1.251278 -1.359795 0.319256 21 1 0 1.088806 -2.418702 0.244037 22 6 0 1.257014 1.360113 0.312853 23 1 0 1.099030 2.419440 0.233614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365500 0.8948168 0.6725625 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6739244383 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610365662 A.U. after 11 cycles Convg = 0.8578D-08 -V/T = 2.0019 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 0.000067565 -0.000156455 0.000064439 2 6 0.000068458 0.000523586 0.000113393 3 8 -0.000240945 -0.000249216 0.000154531 4 8 0.000036328 -0.000074054 -0.000120883 5 8 0.000030885 0.000038627 -0.000014524 6 6 -0.000118539 0.000035211 -0.000123165 7 6 0.000242633 0.000017900 -0.000109123 8 1 0.000025627 -0.000267151 0.000196182 9 1 -0.000014705 -0.000000853 0.000058601 10 1 0.000032684 0.000100697 -0.000028658 11 1 0.000003082 -0.000033226 -0.000029221 12 6 -0.000156257 -0.000007703 -0.000118853 13 1 0.000015670 -0.000010554 0.000012140 14 6 0.000087328 0.000002085 -0.000048055 15 1 -0.000024664 0.000015118 -0.000029458 16 6 -0.000124572 -0.000139021 -0.000281257 17 1 -0.000087426 0.000112025 0.000119883 18 6 0.000291862 0.000040275 -0.000104708 19 1 -0.000127965 -0.000118382 0.000136196 20 6 0.000062084 -0.000000378 0.000078233 21 1 -0.000044846 -0.000063046 0.000018243 22 6 0.000046256 0.000182438 0.000050087 23 1 -0.000070542 0.000052077 0.000005977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523586 RMS 0.000128008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000363218 RMS 0.000044677 Search for a saddle point. Step number 27 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 17 18 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02836 0.00034 0.00309 0.00570 0.00719 Eigenvalues --- 0.00749 0.00883 0.01032 0.01132 0.01201 Eigenvalues --- 0.01319 0.01381 0.01500 0.01609 0.01834 Eigenvalues --- 0.02196 0.02349 0.02663 0.02684 0.02937 Eigenvalues --- 0.03071 0.03250 0.03399 0.03476 0.03689 Eigenvalues --- 0.03931 0.04363 0.04537 0.05196 0.05821 Eigenvalues --- 0.07094 0.07804 0.08512 0.09713 0.11381 Eigenvalues --- 0.12187 0.12830 0.12951 0.13222 0.16691 Eigenvalues --- 0.18675 0.19699 0.21046 0.24395 0.24930 Eigenvalues --- 0.26030 0.26748 0.26938 0.28050 0.28441 Eigenvalues --- 0.28702 0.30565 0.33008 0.35419 0.37880 Eigenvalues --- 0.39628 0.40398 0.40460 0.40586 0.40765 Eigenvalues --- 0.52973 0.63567 0.67043 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 0.36402 0.33498 0.25782 0.22998 0.22919 R24 R25 R30 D76 D91 1 0.22447 0.22396 0.19319 -0.12891 0.11606 RFO step: Lambda0=3.969799831D-09 Lambda=-7.93313374D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193612 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63425 0.00011 0.00000 0.00084 0.00084 2.63509 R2 2.25207 -0.00005 0.00000 -0.00014 -0.00014 2.25194 R3 2.79816 0.00008 0.00000 0.00003 0.00003 2.79818 R4 2.63331 0.00036 0.00000 0.00164 0.00164 2.63494 R5 2.25225 -0.00011 0.00000 -0.00044 -0.00044 2.25181 R6 2.79796 0.00013 0.00000 0.00045 0.00045 2.79841 R7 2.94847 -0.00006 0.00000 -0.00030 -0.00029 2.94818 R8 2.04485 -0.00019 0.00000 -0.00148 -0.00147 2.04338 R9 2.05029 0.00001 0.00000 0.00001 0.00001 2.05030 R10 2.86802 0.00000 0.00000 0.00019 0.00020 2.86822 R11 2.04407 -0.00001 0.00000 -0.00003 -0.00003 2.04405 R12 2.05034 0.00001 0.00000 -0.00001 -0.00001 2.05033 R13 2.86763 0.00021 0.00000 0.00069 0.00069 2.86832 R14 6.21405 -0.00004 0.00000 -0.00604 -0.00604 6.20802 R15 2.02612 0.00001 0.00000 0.00003 0.00003 2.02615 R16 2.63848 0.00005 0.00000 0.00026 0.00027 2.63875 R17 2.59027 -0.00004 0.00000 -0.00014 -0.00014 2.59014 R18 2.02614 -0.00001 0.00000 -0.00001 -0.00001 2.02613 R19 2.59025 -0.00008 0.00000 0.00020 0.00020 2.59045 R20 2.01311 -0.00013 0.00000 -0.00072 -0.00073 2.01239 R21 2.58912 0.00007 0.00000 0.00008 0.00008 2.58921 R22 4.21445 0.00002 0.00000 0.00313 0.00313 4.21759 R23 4.93720 0.00001 0.00000 0.00253 0.00253 4.93973 R24 5.57461 0.00007 0.00000 0.00013 0.00013 5.57474 R25 4.64870 -0.00003 0.00000 0.00552 0.00552 4.65422 R26 2.01312 -0.00015 0.00000 -0.00069 -0.00069 2.01243 R27 5.57606 0.00002 0.00000 0.00076 0.00076 5.57682 R28 4.21800 -0.00002 0.00000 -0.00330 -0.00330 4.21470 R29 4.94151 -0.00001 0.00000 -0.00371 -0.00371 4.93780 R30 4.64884 -0.00006 0.00000 -0.00166 -0.00166 4.64718 R31 2.02945 0.00006 0.00000 0.00029 0.00029 2.02974 R32 2.02951 0.00005 0.00000 0.00045 0.00045 2.02996 A1 2.13855 -0.00001 0.00000 -0.00023 -0.00023 2.13832 A2 1.85187 0.00005 0.00000 0.00037 0.00037 1.85224 A3 2.29271 -0.00004 0.00000 -0.00014 -0.00013 2.29258 A4 2.13823 0.00011 0.00000 0.00072 0.00072 2.13894 A5 1.85235 -0.00005 0.00000 -0.00073 -0.00073 1.85162 A6 2.29256 -0.00006 0.00000 0.00003 0.00003 2.29259 A7 1.93241 -0.00006 0.00000 -0.00008 -0.00008 1.93233 A8 1.94019 -0.00008 0.00000 -0.00322 -0.00322 1.93697 A9 1.89832 -0.00002 0.00000 0.00070 0.00070 1.89902 A10 1.96221 0.00011 0.00000 0.00141 0.00141 1.96362 A11 1.86262 0.00004 0.00000 0.00087 0.00088 1.86349 A12 1.93061 0.00000 0.00000 0.00080 0.00080 1.93141 A13 1.86528 -0.00006 0.00000 -0.00047 -0.00047 1.86481 A14 1.93952 -0.00004 0.00000 -0.00179 -0.00179 1.93773 A15 1.89783 0.00005 0.00000 0.00149 0.00149 1.89932 A16 1.96345 -0.00009 0.00000 -0.00067 -0.00067 1.96277 A17 1.86318 -0.00003 0.00000 0.00031 0.00031 1.86349 A18 1.93088 0.00009 0.00000 0.00095 0.00095 1.93183 A19 1.86432 0.00002 0.00000 -0.00015 -0.00014 1.86418 A20 1.26744 0.00005 0.00000 0.00356 0.00356 1.27100 A21 2.08577 0.00000 0.00000 -0.00026 -0.00026 2.08551 A22 2.09517 -0.00001 0.00000 -0.00003 -0.00003 2.09513 A23 2.07445 0.00002 0.00000 0.00056 0.00056 2.07501 A24 2.08579 0.00002 0.00000 -0.00014 -0.00014 2.08565 A25 2.07496 0.00001 0.00000 0.00020 0.00020 2.07516 A26 2.09493 -0.00003 0.00000 -0.00044 -0.00044 2.09449 A27 2.10300 -0.00001 0.00000 0.00065 0.00065 2.10365 A28 1.88787 0.00002 0.00000 -0.00013 -0.00014 1.88773 A29 1.64709 0.00000 0.00000 -0.00226 -0.00226 1.64483 A30 1.47954 -0.00002 0.00000 -0.00199 -0.00199 1.47755 A31 1.92586 0.00000 0.00000 -0.00169 -0.00169 1.92418 A32 1.50160 0.00001 0.00000 -0.00049 -0.00049 1.50111 A33 0.97456 0.00000 0.00000 0.00114 0.00114 0.97570 A34 1.23763 -0.00005 0.00000 -0.00108 -0.00108 1.23654 A35 1.56612 -0.00003 0.00000 -0.00129 -0.00129 1.56483 A36 0.69631 -0.00003 0.00000 0.00055 0.00055 0.69686 A37 2.21545 -0.00001 0.00000 0.00010 0.00010 2.21555 A38 1.31749 0.00001 0.00000 0.00183 0.00183 1.31932 A39 2.14507 0.00001 0.00000 0.00104 0.00104 2.14611 A40 2.29755 -0.00001 0.00000 -0.00130 -0.00130 2.29625 A41 1.07341 0.00000 0.00000 0.00025 0.00025 1.07366 A42 1.49184 0.00001 0.00000 0.00009 0.00009 1.49194 A43 1.88783 0.00004 0.00000 0.00077 0.00077 1.88860 A44 2.10376 -0.00004 0.00000 -0.00139 -0.00140 2.10237 A45 1.92182 0.00004 0.00000 0.00065 0.00065 1.92247 A46 1.64894 -0.00001 0.00000 0.00001 0.00001 1.64895 A47 1.48336 -0.00003 0.00000 -0.00032 -0.00032 1.48304 A48 2.21585 -0.00001 0.00000 -0.00052 -0.00053 2.21533 A49 2.29478 0.00003 0.00000 0.00211 0.00211 2.29689 A50 2.14791 0.00000 0.00000 0.00128 0.00128 2.14919 A51 1.31461 0.00000 0.00000 0.00025 0.00025 1.31487 A52 1.07289 0.00001 0.00000 0.00062 0.00062 1.07352 A53 1.49091 0.00002 0.00000 0.00109 0.00109 1.49200 A54 2.09649 0.00000 0.00000 -0.00066 -0.00066 2.09583 A55 1.63808 0.00003 0.00000 0.00279 0.00279 1.64087 A56 1.43967 0.00004 0.00000 0.00331 0.00331 1.44298 A57 1.44501 0.00002 0.00000 0.00226 0.00225 1.44726 A58 2.03479 0.00002 0.00000 0.00114 0.00114 2.03593 A59 1.71073 -0.00003 0.00000 -0.00271 -0.00271 1.70802 A60 2.15671 -0.00006 0.00000 -0.00347 -0.00346 2.15324 A61 1.45091 -0.00003 0.00000 -0.00257 -0.00257 1.44834 A62 2.08025 0.00000 0.00000 -0.00035 -0.00035 2.07990 A63 0.81168 -0.00001 0.00000 -0.00043 -0.00043 0.81125 A64 1.44955 0.00000 0.00000 0.00038 0.00037 1.44993 A65 2.17489 -0.00001 0.00000 -0.00018 -0.00019 2.17470 A66 2.09803 -0.00003 0.00000 -0.00091 -0.00091 2.09712 A67 1.44230 0.00000 0.00000 0.00050 0.00050 1.44280 A68 1.63752 0.00001 0.00000 0.00126 0.00126 1.63877 A69 1.44076 0.00002 0.00000 0.00195 0.00195 1.44270 A70 2.03440 0.00002 0.00000 0.00091 0.00091 2.03531 A71 1.45148 -0.00002 0.00000 -0.00096 -0.00096 1.45052 A72 1.70923 -0.00001 0.00000 -0.00156 -0.00156 1.70768 A73 2.15495 -0.00004 0.00000 -0.00159 -0.00159 2.15336 A74 2.07971 0.00001 0.00000 0.00035 0.00035 2.08006 A75 0.81195 -0.00002 0.00000 -0.00018 -0.00018 0.81177 A76 2.17613 -0.00001 0.00000 -0.00078 -0.00078 2.17536 A77 1.44856 0.00001 0.00000 -0.00084 -0.00084 1.44772 A78 3.60460 0.00001 0.00000 0.00016 0.00016 3.60476 A79 3.39326 0.00005 0.00000 0.00283 0.00284 3.39609 D1 -3.00342 -0.00002 0.00000 -0.00196 -0.00196 -3.00537 D2 0.14800 -0.00003 0.00000 -0.00212 -0.00212 0.14588 D3 -2.84752 0.00001 0.00000 0.00197 0.00197 -2.84555 D4 -0.08987 0.00003 0.00000 0.00342 0.00342 -0.08645 D5 1.83383 0.00000 0.00000 0.00133 0.00133 1.83516 D6 2.21810 0.00001 0.00000 0.00130 0.00130 2.21940 D7 0.76598 0.00001 0.00000 0.00173 0.00173 0.76771 D8 0.30510 0.00000 0.00000 0.00180 0.00180 0.30690 D9 3.06275 0.00002 0.00000 0.00325 0.00325 3.06600 D10 -1.29673 -0.00001 0.00000 0.00116 0.00116 -1.29558 D11 -0.91246 0.00000 0.00000 0.00112 0.00112 -0.91134 D12 -2.36458 -0.00001 0.00000 0.00156 0.00155 -2.36303 D13 3.00511 -0.00001 0.00000 -0.00141 -0.00141 3.00370 D14 -0.14660 0.00002 0.00000 0.00020 0.00020 -0.14640 D15 0.08596 0.00001 0.00000 0.00208 0.00208 0.08804 D16 2.84636 -0.00002 0.00000 -0.00072 -0.00072 2.84564 D17 -0.76732 -0.00001 0.00000 0.00077 0.00077 -0.76655 D18 -1.83578 -0.00001 0.00000 0.00018 0.00018 -1.83560 D19 -2.22043 -0.00002 0.00000 -0.00019 -0.00019 -2.22063 D20 -3.06700 0.00004 0.00000 0.00389 0.00389 -3.06311 D21 -0.30660 0.00001 0.00000 0.00109 0.00109 -0.30551 D22 2.36291 0.00002 0.00000 0.00259 0.00259 2.36549 D23 1.29445 0.00001 0.00000 0.00199 0.00199 1.29644 D24 0.90979 0.00001 0.00000 0.00162 0.00162 0.91141 D25 0.00533 0.00001 0.00000 0.00347 0.00347 0.00880 D26 2.05115 -0.00001 0.00000 0.00371 0.00372 2.05487 D27 -2.17062 -0.00002 0.00000 0.00410 0.00410 -2.16652 D28 -2.04050 0.00002 0.00000 0.00384 0.00384 -2.03666 D29 0.00532 -0.00001 0.00000 0.00409 0.00409 0.00941 D30 2.06674 -0.00001 0.00000 0.00447 0.00447 2.07121 D31 2.18050 0.00003 0.00000 0.00312 0.00312 2.18362 D32 -2.05686 0.00001 0.00000 0.00336 0.00337 -2.05349 D33 0.00456 0.00000 0.00000 0.00374 0.00375 0.00830 D34 1.03357 0.00008 0.00000 0.00222 0.00222 1.03579 D35 3.10104 0.00004 0.00000 0.00182 0.00182 3.10286 D36 -1.15931 0.00000 0.00000 0.00216 0.00217 -1.15714 D37 0.56135 -0.00001 0.00000 -0.00280 -0.00281 0.55855 D38 -0.79367 0.00001 0.00000 -0.00222 -0.00222 -0.79588 D39 -1.20972 0.00001 0.00000 -0.00158 -0.00158 -1.21130 D40 -1.61285 0.00003 0.00000 -0.00190 -0.00190 -1.61476 D41 -2.97937 0.00002 0.00000 -0.00177 -0.00178 -2.98114 D42 2.74179 -0.00003 0.00000 -0.00537 -0.00537 2.73642 D43 1.38677 -0.00001 0.00000 -0.00478 -0.00478 1.38199 D44 0.97072 -0.00001 0.00000 -0.00414 -0.00414 0.96658 D45 0.56759 0.00001 0.00000 -0.00447 -0.00447 0.56312 D46 -0.79893 -0.00001 0.00000 -0.00434 -0.00434 -0.80327 D47 -1.52022 -0.00001 0.00000 -0.00418 -0.00418 -1.52440 D48 -2.87524 0.00000 0.00000 -0.00359 -0.00359 -2.87883 D49 2.99190 0.00000 0.00000 -0.00295 -0.00295 2.98895 D50 2.58876 0.00003 0.00000 -0.00328 -0.00328 2.58549 D51 1.22225 0.00001 0.00000 -0.00315 -0.00315 1.21910 D52 -0.56857 0.00001 0.00000 -0.00258 -0.00258 -0.57115 D53 1.20431 -0.00001 0.00000 -0.00419 -0.00419 1.20012 D54 1.60667 -0.00003 0.00000 -0.00480 -0.00479 1.60188 D55 0.78786 -0.00002 0.00000 -0.00406 -0.00405 0.78381 D56 2.97364 -0.00001 0.00000 -0.00286 -0.00285 2.97079 D57 -2.74925 0.00005 0.00000 -0.00045 -0.00045 -2.74970 D58 -0.97637 0.00004 0.00000 -0.00206 -0.00206 -0.97844 D59 -0.57401 0.00001 0.00000 -0.00267 -0.00267 -0.57668 D60 -1.39282 0.00003 0.00000 -0.00193 -0.00193 -1.39475 D61 0.79296 0.00003 0.00000 -0.00073 -0.00073 0.79223 D62 1.51250 0.00002 0.00000 -0.00124 -0.00124 1.51126 D63 -2.99781 0.00001 0.00000 -0.00285 -0.00285 -3.00066 D64 -2.59545 -0.00002 0.00000 -0.00345 -0.00345 -2.59890 D65 2.86892 0.00000 0.00000 -0.00271 -0.00271 2.86621 D66 -1.22848 0.00000 0.00000 -0.00151 -0.00151 -1.22999 D67 -2.01150 -0.00004 0.00000 -0.00544 -0.00544 -2.01694 D68 1.81417 -0.00002 0.00000 -0.00509 -0.00509 1.80908 D69 -0.42946 -0.00004 0.00000 -0.00345 -0.00345 -0.43291 D70 -0.69429 -0.00003 0.00000 -0.00353 -0.00353 -0.69782 D71 0.75886 0.00002 0.00000 -0.00176 -0.00176 0.75709 D72 0.00138 -0.00002 0.00000 -0.00095 -0.00094 0.00043 D73 -2.89057 0.00000 0.00000 0.00081 0.00082 -2.88975 D74 2.89205 -0.00001 0.00000 0.00024 0.00024 2.89229 D75 0.00010 0.00002 0.00000 0.00200 0.00200 0.00210 D76 -2.79250 0.00001 0.00000 0.00088 0.00088 -2.79163 D77 1.75898 -0.00001 0.00000 -0.00060 -0.00060 1.75838 D78 1.71486 -0.00001 0.00000 -0.00072 -0.00072 1.71414 D79 2.13757 0.00000 0.00000 -0.00036 -0.00036 2.13721 D80 -0.06187 0.00003 0.00000 0.00149 0.00149 -0.06037 D81 0.60139 -0.00001 0.00000 -0.00028 -0.00028 0.60111 D82 -1.13031 -0.00003 0.00000 -0.00176 -0.00176 -1.13207 D83 -1.17443 -0.00002 0.00000 -0.00187 -0.00187 -1.17631 D84 -0.75172 -0.00001 0.00000 -0.00152 -0.00152 -0.75323 D85 -2.95116 0.00002 0.00000 0.00034 0.00034 -2.95082 D86 -0.59945 0.00001 0.00000 -0.00012 -0.00011 -0.59957 D87 0.75041 0.00000 0.00000 0.00011 0.00011 0.75052 D88 1.13103 0.00000 0.00000 0.00021 0.00021 1.13124 D89 1.17785 -0.00001 0.00000 0.00073 0.00073 1.17858 D90 2.95152 -0.00002 0.00000 -0.00129 -0.00129 2.95023 D91 2.79312 0.00002 0.00000 0.00161 0.00161 2.79473 D92 -2.14020 0.00001 0.00000 0.00184 0.00184 -2.13836 D93 -1.75958 0.00001 0.00000 0.00193 0.00193 -1.75765 D94 -1.71276 0.00000 0.00000 0.00246 0.00246 -1.71031 D95 0.06091 -0.00001 0.00000 0.00044 0.00044 0.06135 D96 0.00241 -0.00003 0.00000 -0.00338 -0.00338 -0.00097 D97 -2.72657 0.00000 0.00000 -0.00014 -0.00014 -2.72671 D98 1.74141 -0.00002 0.00000 -0.00208 -0.00208 1.73933 D99 -2.64611 0.00002 0.00000 -0.00106 -0.00105 -2.64716 D100 0.90809 0.00006 0.00000 0.00219 0.00219 0.91028 D101 -0.90711 0.00003 0.00000 0.00024 0.00025 -0.90686 D102 2.72832 -0.00001 0.00000 -0.00166 -0.00166 2.72666 D103 -0.00066 0.00002 0.00000 0.00158 0.00158 0.00092 D104 -1.81587 0.00000 0.00000 -0.00036 -0.00036 -1.81623 D105 -1.73253 -0.00002 0.00000 0.00020 0.00019 -1.73234 D106 1.82167 0.00002 0.00000 0.00344 0.00344 1.82511 D107 0.00647 -0.00001 0.00000 0.00150 0.00150 0.00796 D108 -3.06754 -0.00001 0.00000 0.00181 0.00181 -3.06573 D109 -0.95292 -0.00001 0.00000 0.00126 0.00126 -0.95167 D110 -0.38978 -0.00001 0.00000 0.00220 0.00220 -0.38758 D111 1.72484 -0.00001 0.00000 0.00165 0.00165 1.72648 D112 -1.13358 0.00000 0.00000 0.00109 0.00110 -1.13249 D113 0.98104 -0.00001 0.00000 0.00054 0.00054 0.98158 D114 2.61020 -0.00004 0.00000 -0.00326 -0.00326 2.60694 D115 0.48498 -0.00002 0.00000 -0.00243 -0.00243 0.48255 D116 -2.15989 0.00000 0.00000 -0.00103 -0.00103 -2.16092 D117 -1.62543 -0.00002 0.00000 -0.00195 -0.00195 -1.62737 D118 -0.49166 0.00003 0.00000 0.00086 0.00086 -0.49080 D119 -2.61688 0.00006 0.00000 0.00169 0.00169 -2.61519 D120 1.02144 0.00007 0.00000 0.00309 0.00309 1.02453 D121 1.55590 0.00006 0.00000 0.00217 0.00217 1.55808 D122 -0.04600 -0.00004 0.00000 -0.00335 -0.00335 -0.04936 D123 -2.17122 -0.00002 0.00000 -0.00252 -0.00252 -2.17375 D124 1.46710 0.00000 0.00000 -0.00113 -0.00113 1.46597 D125 2.00156 -0.00001 0.00000 -0.00204 -0.00204 1.99952 D126 1.14842 -0.00004 0.00000 -0.00161 -0.00161 1.14681 D127 -0.97680 -0.00001 0.00000 -0.00078 -0.00078 -0.97758 D128 2.66151 0.00000 0.00000 0.00062 0.00062 2.66213 D129 -3.08721 -0.00001 0.00000 -0.00029 -0.00029 -3.08750 D130 1.16657 -0.00003 0.00000 -0.00137 -0.00137 1.16520 D131 -0.95864 0.00000 0.00000 -0.00054 -0.00054 -0.95919 D132 2.67967 0.00001 0.00000 0.00086 0.00086 2.68053 D133 -3.06905 0.00000 0.00000 -0.00006 -0.00006 -3.06911 D134 -2.61126 0.00004 0.00000 0.00243 0.00243 -2.60882 D135 -0.48809 0.00004 0.00000 0.00183 0.00183 -0.48627 D136 2.16287 0.00000 0.00000 -0.00004 -0.00004 2.16283 D137 1.62222 0.00000 0.00000 -0.00054 -0.00054 1.62168 D138 0.04402 0.00003 0.00000 0.00310 0.00310 0.04713 D139 2.16719 0.00003 0.00000 0.00250 0.00250 2.16968 D140 -1.46503 -0.00001 0.00000 0.00063 0.00063 -1.46441 D141 -2.00568 0.00000 0.00000 0.00013 0.00013 -2.00555 D142 -1.14507 0.00000 0.00000 0.00233 0.00233 -1.14275 D143 0.97809 0.00000 0.00000 0.00172 0.00172 0.97981 D144 -2.65413 -0.00004 0.00000 -0.00015 -0.00015 -2.65428 D145 3.08840 -0.00003 0.00000 -0.00065 -0.00065 3.08776 D146 -1.16338 0.00001 0.00000 0.00242 0.00242 -1.16096 D147 0.95978 0.00000 0.00000 0.00181 0.00181 0.96160 D148 -2.67244 -0.00004 0.00000 -0.00005 -0.00005 -2.67249 D149 3.07010 -0.00003 0.00000 -0.00055 -0.00055 3.06955 D150 3.06277 0.00002 0.00000 -0.00071 -0.00071 3.06206 D151 0.94693 0.00005 0.00000 0.00022 0.00022 0.94715 D152 1.13439 -0.00003 0.00000 -0.00137 -0.00137 1.13302 D153 -0.98144 0.00000 0.00000 -0.00045 -0.00045 -0.98189 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.013269 0.001800 NO RMS Displacement 0.001935 0.001200 NO Predicted change in Energy=-3.962498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.786104 -0.472497 2.805258 2 6 0 1.918393 1.814289 2.936429 3 8 0 1.366652 0.663102 3.497293 4 8 0 1.594461 2.910364 3.273495 5 8 0 1.336819 -1.555324 3.019071 6 6 0 5.674086 1.264055 2.215672 7 6 0 5.586238 -0.291487 2.134974 8 1 0 5.554373 1.709842 1.237831 9 1 0 6.662601 1.540784 2.566987 10 1 0 5.431656 -0.619071 1.115764 11 1 0 6.532060 -0.712812 2.459179 12 6 0 4.231795 -0.244167 4.240059 13 1 0 3.734045 -0.786690 5.019490 14 6 0 4.315891 1.147545 4.316857 15 1 0 3.882115 1.657248 5.154481 16 6 0 2.828275 -0.015265 1.857949 17 1 0 3.117386 -0.626634 1.035347 18 6 0 2.907715 1.350295 1.936991 19 1 0 3.270371 2.014552 1.187774 20 6 0 4.516130 -0.860021 3.049037 21 1 0 4.285091 -1.902231 2.930328 22 6 0 4.677592 1.852090 3.197973 23 1 0 4.573500 2.921239 3.195919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294362 0.000000 3 O 1.394431 1.394352 0.000000 4 O 3.420486 1.191606 2.269839 0.000000 5 O 1.191674 3.420431 2.269581 4.480344 0.000000 6 C 4.298794 3.863610 4.534058 4.524673 5.235096 7 C 3.863038 4.304615 4.535643 5.242362 4.520671 8 H 4.628097 4.014536 4.872150 4.611516 5.623334 9 H 5.281127 4.766425 5.448199 5.297258 6.176910 10 H 4.020686 4.645329 4.882612 5.642409 4.611597 11 H 4.764622 5.282039 5.445389 6.178219 5.292810 12 C 2.844677 3.359840 3.095784 4.223842 3.404530 13 H 2.965807 3.794842 3.165995 4.614599 3.215457 14 C 3.362929 2.845721 3.099093 3.406217 4.226656 15 H 3.801043 2.966585 3.172090 3.215863 4.621594 16 C 1.480735 2.310470 2.298689 3.476402 2.438119 17 H 2.220058 3.318103 3.284763 4.454095 2.822772 18 C 2.309647 1.480853 2.298184 2.438174 3.475806 19 H 3.317336 2.219402 3.283967 2.821592 4.453794 20 C 2.768148 3.729994 3.527045 4.775179 3.254591 21 H 2.881791 4.406111 3.926788 5.524339 2.969937 22 C 3.730768 2.771826 3.530667 3.260574 4.775274 23 H 4.409041 2.888299 3.933686 2.980069 5.526934 6 7 8 9 10 6 C 0.000000 7 C 1.560109 0.000000 8 H 1.081309 2.193444 0.000000 9 H 1.084971 2.168504 1.738794 0.000000 10 H 2.194250 1.081663 2.335336 2.878584 0.000000 11 H 2.168736 1.084990 2.883888 2.259946 1.739092 12 C 2.907418 2.503625 3.818473 3.448774 3.367705 13 H 3.978782 3.463564 4.883360 4.473069 4.260170 14 C 2.504645 2.906064 3.366068 2.953596 3.822677 15 H 3.464442 3.977314 4.259033 3.799973 4.888143 16 C 3.140583 2.785570 3.285141 4.198342 2.773628 17 H 3.391841 2.723368 3.382163 4.428563 2.315678 18 C 2.781710 3.147877 2.760960 3.812133 3.305010 19 H 2.719865 3.402682 2.304782 3.692412 3.407684 20 C 2.558722 1.517851 3.310983 3.256313 2.152623 21 H 3.530638 2.218122 4.186011 4.199871 2.500749 22 C 1.517795 2.559400 2.152007 2.106019 3.318259 23 H 2.217754 3.531692 2.502739 2.581773 4.194910 11 12 13 14 15 11 H 0.000000 12 C 2.946588 0.000000 13 H 3.793355 1.072193 0.000000 14 C 3.438503 1.396364 2.138575 0.000000 15 H 4.461395 2.138650 2.452138 1.072181 0.000000 16 C 3.816552 2.774294 3.377995 3.100218 3.843826 17 H 3.700638 3.414435 4.034759 3.918218 4.771603 18 C 4.202971 3.098325 3.840745 2.772694 3.375785 19 H 4.437747 3.916962 4.769066 3.411154 4.029474 20 C 2.105606 1.370641 2.121254 2.382810 3.342381 21 H 2.585646 2.113625 2.431600 3.350305 4.216531 22 C 3.250167 2.383059 3.342359 1.370807 2.121007 23 H 4.193455 3.350640 4.216496 2.113967 2.431389 16 17 18 19 20 16 C 0.000000 17 H 1.064910 0.000000 18 C 1.370150 2.182927 0.000000 19 H 2.182828 2.650001 1.064933 0.000000 20 C 2.231850 2.462905 2.951126 3.644089 0.000000 21 H 2.613991 2.565469 3.669170 4.405376 1.074091 22 C 2.950025 3.640778 2.230323 2.459180 2.720992 23 H 3.668654 4.401788 2.612969 2.559857 3.784547 21 22 23 21 H 0.000000 22 C 3.784258 0.000000 23 H 4.839378 1.074207 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 -1.452820 -1.149134 -0.222709 2 6 0 -1.457837 1.145222 -0.220883 3 8 0 -2.002219 -0.003560 0.351974 4 8 0 -1.873394 2.237179 0.013357 5 8 0 -1.863086 -2.243152 0.011578 6 6 0 2.376488 0.780771 -0.525199 7 6 0 2.381139 -0.779313 -0.517757 8 1 0 2.335186 1.162995 -1.535856 9 1 0 3.306893 1.135360 -0.094182 10 1 0 2.351026 -1.172263 -1.525070 11 1 0 3.309438 -1.124501 -0.074689 12 6 0 0.814877 -0.694872 1.433609 13 1 0 0.268742 -1.221541 2.191208 14 6 0 0.815700 0.701490 1.432071 15 1 0 0.270565 1.230595 2.188674 16 6 0 -0.343986 -0.684366 -1.087032 17 1 0 0.061376 -1.322594 -1.836952 18 6 0 -0.346617 0.685780 -1.085191 19 1 0 0.055678 1.327398 -1.833902 20 6 0 1.253988 -1.358544 0.317644 21 1 0 1.092816 -2.417715 0.241143 22 6 0 1.253264 1.362445 0.313684 23 1 0 1.092695 2.421659 0.234928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367415 0.8952846 0.6725334 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7223295629 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610364896 A.U. after 11 cycles Convg = 0.7624D-08 -V/T = 2.0019 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 -0.000074294 0.000215546 -0.000018247 2 6 -0.000017201 -0.000548120 -0.000222202 3 8 0.000094810 0.000049076 -0.000048684 4 8 -0.000021749 0.000138577 0.000138734 5 8 -0.000074924 -0.000110766 0.000011977 6 6 0.000075754 -0.000051539 0.000097599 7 6 -0.000243716 -0.000014426 0.000109112 8 1 0.000011276 0.000282593 -0.000168403 9 1 0.000018592 -0.000046222 -0.000012642 10 1 -0.000059011 -0.000070106 0.000018648 11 1 0.000010699 0.000054059 -0.000009673 12 6 0.000113622 0.000124206 0.000133238 13 1 -0.000016064 0.000008760 -0.000019070 14 6 0.000037866 -0.000051577 0.000001337 15 1 0.000018965 -0.000016601 0.000035828 16 6 -0.000076448 0.000233871 0.000273990 17 1 0.000089154 -0.000111582 -0.000079502 18 6 -0.000035376 0.000084047 -0.000141619 19 1 0.000048283 0.000067737 -0.000113389 20 6 0.000105348 -0.000026783 0.000013047 21 1 0.000026355 0.000060831 -0.000021912 22 6 -0.000079103 -0.000135257 0.000020176 23 1 0.000047162 -0.000136323 0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548120 RMS 0.000121067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000197020 RMS 0.000042181 Search for a saddle point. Step number 28 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 17 18 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02834 -0.00272 0.00309 0.00569 0.00733 Eigenvalues --- 0.00772 0.00885 0.01027 0.01150 0.01231 Eigenvalues --- 0.01337 0.01387 0.01507 0.01772 0.01892 Eigenvalues --- 0.02259 0.02424 0.02678 0.02723 0.02938 Eigenvalues --- 0.03073 0.03255 0.03413 0.03509 0.03713 Eigenvalues --- 0.03954 0.04365 0.04538 0.05232 0.05952 Eigenvalues --- 0.07096 0.07821 0.08608 0.09719 0.11380 Eigenvalues --- 0.12184 0.12865 0.12957 0.13261 0.16717 Eigenvalues --- 0.18698 0.19750 0.21089 0.24494 0.24941 Eigenvalues --- 0.26071 0.26758 0.27001 0.28063 0.28514 Eigenvalues --- 0.28710 0.30576 0.33044 0.35447 0.38080 Eigenvalues --- 0.39629 0.40400 0.40460 0.40587 0.40767 Eigenvalues --- 0.52979 0.63567 0.67085 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 0.36130 0.33680 0.25508 0.23163 0.23043 R25 R24 R30 D76 D91 1 0.22892 0.22355 0.19339 -0.12797 0.11810 RFO step: Lambda0=6.521905790D-08 Lambda=-2.71761654D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.03403829 RMS(Int)= 0.00198729 Iteration 2 RMS(Cart)= 0.00162857 RMS(Int)= 0.00041513 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00041512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63509 -0.00015 0.00000 0.00037 0.00048 2.63557 R2 2.25194 0.00013 0.00000 -0.00169 -0.00169 2.25024 R3 2.79818 0.00003 0.00000 0.00231 0.00225 2.80043 R4 2.63494 -0.00016 0.00000 0.01116 0.01128 2.64623 R5 2.25181 0.00017 0.00000 -0.00403 -0.00403 2.24778 R6 2.79841 -0.00012 0.00000 0.00213 0.00211 2.80051 R7 2.94818 0.00001 0.00000 0.00242 0.00384 2.95202 R8 2.04338 0.00018 0.00000 -0.00577 -0.00438 2.03900 R9 2.05030 0.00000 0.00000 0.00031 0.00031 2.05061 R10 2.86822 -0.00003 0.00000 -0.00481 -0.00457 2.86365 R11 2.04405 0.00001 0.00000 -0.00031 -0.00031 2.04374 R12 2.05033 -0.00001 0.00000 0.00001 0.00001 2.05034 R13 2.86832 -0.00020 0.00000 0.00685 0.00802 2.87635 R14 6.20802 0.00004 0.00000 0.23979 0.23801 6.44602 R15 2.02615 -0.00001 0.00000 0.00048 0.00048 2.02663 R16 2.63875 -0.00011 0.00000 0.00273 0.00255 2.64130 R17 2.59014 0.00005 0.00000 -0.00287 -0.00297 2.58717 R18 2.02613 0.00001 0.00000 -0.00038 -0.00038 2.02575 R19 2.59045 0.00003 0.00000 -0.00443 -0.00451 2.58594 R20 2.01239 0.00011 0.00000 -0.00572 -0.00578 2.00661 R21 2.58921 -0.00009 0.00000 -0.00413 -0.00341 2.58579 R22 4.21759 0.00003 0.00000 -0.02696 -0.02690 4.19069 R23 4.93973 0.00001 0.00000 -0.02148 -0.02131 4.91842 R24 5.57474 -0.00006 0.00000 0.04421 0.04390 5.61864 R25 4.65422 0.00005 0.00000 -0.04993 -0.04932 4.60489 R26 2.01243 0.00008 0.00000 -0.00485 -0.00467 2.00776 R27 5.57682 -0.00001 0.00000 -0.03843 -0.03948 5.53734 R28 4.21470 0.00004 0.00000 0.03494 0.03485 4.24956 R29 4.93780 -0.00001 0.00000 0.02644 0.02662 4.96442 R30 4.64718 0.00008 0.00000 0.02143 0.02161 4.66879 R31 2.02974 -0.00005 0.00000 0.00052 0.00082 2.03056 R32 2.02996 -0.00011 0.00000 0.00206 0.00230 2.03225 A1 2.13832 0.00000 0.00000 -0.00018 -0.00015 2.13817 A2 1.85224 -0.00002 0.00000 0.00430 0.00421 1.85645 A3 2.29258 0.00002 0.00000 -0.00405 -0.00401 2.28857 A4 2.13894 -0.00011 0.00000 0.00349 0.00350 2.14244 A5 1.85162 0.00011 0.00000 -0.00514 -0.00516 1.84646 A6 2.29259 0.00000 0.00000 0.00166 0.00167 2.29426 A7 1.93233 -0.00002 0.00000 -0.00236 -0.00216 1.93017 A8 1.93697 0.00008 0.00000 -0.00743 -0.00654 1.93043 A9 1.89902 0.00000 0.00000 0.00006 0.00101 1.90003 A10 1.96362 -0.00009 0.00000 0.01180 0.00978 1.97340 A11 1.86349 -0.00003 0.00000 0.00235 0.00176 1.86525 A12 1.93141 0.00000 0.00000 0.00663 0.00703 1.93844 A13 1.86481 0.00006 0.00000 -0.01427 -0.01382 1.85099 A14 1.93773 0.00003 0.00000 -0.00474 -0.00446 1.93327 A15 1.89932 -0.00006 0.00000 0.00997 0.01069 1.91001 A16 1.96277 0.00009 0.00000 -0.00991 -0.01144 1.95134 A17 1.86349 0.00002 0.00000 -0.00288 -0.00316 1.86033 A18 1.93183 -0.00008 0.00000 0.00740 0.00786 1.93969 A19 1.86418 0.00001 0.00000 0.00088 0.00132 1.86550 A20 1.27100 -0.00004 0.00000 -0.06456 -0.06497 1.20603 A21 2.08551 0.00001 0.00000 -0.00381 -0.00367 2.08184 A22 2.09513 0.00001 0.00000 -0.00427 -0.00421 2.09092 A23 2.07501 -0.00003 0.00000 0.00529 0.00503 2.08004 A24 2.08565 -0.00003 0.00000 0.00083 0.00093 2.08658 A25 2.07516 0.00001 0.00000 -0.00179 -0.00203 2.07313 A26 2.09449 0.00002 0.00000 0.00231 0.00244 2.09693 A27 2.10365 -0.00001 0.00000 0.00089 0.00099 2.10464 A28 1.88773 0.00002 0.00000 -0.00397 -0.00394 1.88379 A29 1.64483 0.00002 0.00000 0.02386 0.02433 1.66917 A30 1.47755 0.00002 0.00000 0.03170 0.03214 1.50969 A31 1.92418 0.00002 0.00000 -0.01756 -0.01747 1.90671 A32 1.50111 -0.00002 0.00000 0.03895 0.03833 1.53945 A33 0.97570 -0.00002 0.00000 -0.02146 -0.02061 0.95509 A34 1.23654 0.00003 0.00000 -0.03017 -0.03045 1.20610 A35 1.56483 0.00002 0.00000 -0.02308 -0.02332 1.54151 A36 0.69686 0.00002 0.00000 -0.02242 -0.02217 0.67469 A37 2.21555 -0.00002 0.00000 0.00244 0.00234 2.21790 A38 1.31932 -0.00001 0.00000 -0.02221 -0.02191 1.29741 A39 2.14611 -0.00003 0.00000 0.01759 0.01733 2.16344 A40 2.29625 0.00000 0.00000 -0.00339 -0.00444 2.29181 A41 1.07366 -0.00002 0.00000 -0.00383 -0.00407 1.06959 A42 1.49194 -0.00003 0.00000 -0.00197 -0.00216 1.48977 A43 1.88860 -0.00009 0.00000 0.00724 0.00713 1.89573 A44 2.10237 0.00006 0.00000 -0.00380 -0.00382 2.09855 A45 1.92247 -0.00006 0.00000 0.02162 0.02172 1.94419 A46 1.64895 0.00002 0.00000 -0.02342 -0.02306 1.62590 A47 1.48304 0.00005 0.00000 -0.03530 -0.03489 1.44815 A48 2.21533 0.00004 0.00000 0.00356 0.00350 2.21883 A49 2.29689 -0.00005 0.00000 0.00596 0.00523 2.30212 A50 2.14919 0.00001 0.00000 -0.02652 -0.02685 2.12234 A51 1.31487 0.00001 0.00000 0.00801 0.00825 1.32312 A52 1.07352 -0.00003 0.00000 0.00577 0.00564 1.07915 A53 1.49200 -0.00005 0.00000 0.00407 0.00398 1.49598 A54 2.09583 0.00000 0.00000 0.00848 0.00800 2.10384 A55 1.64087 -0.00003 0.00000 -0.00394 -0.00432 1.63655 A56 1.44298 -0.00004 0.00000 0.00400 0.00408 1.44706 A57 1.44726 -0.00003 0.00000 -0.01621 -0.01700 1.43026 A58 2.03593 0.00000 0.00000 -0.00276 -0.00194 2.03399 A59 1.70802 0.00003 0.00000 0.00263 0.00280 1.71082 A60 2.15324 0.00005 0.00000 0.00493 0.00474 2.15798 A61 1.44834 0.00004 0.00000 0.01361 0.01383 1.46217 A62 2.07990 0.00001 0.00000 -0.00581 -0.00604 2.07386 A63 0.81125 0.00000 0.00000 0.00562 0.00589 0.81714 A64 1.44993 -0.00001 0.00000 -0.01005 -0.00999 1.43994 A65 2.17470 -0.00001 0.00000 0.00604 0.00614 2.18084 A66 2.09712 0.00002 0.00000 -0.01451 -0.01448 2.08265 A67 1.44280 0.00001 0.00000 0.02146 0.02095 1.46375 A68 1.63877 -0.00001 0.00000 0.01041 0.01008 1.64885 A69 1.44270 -0.00002 0.00000 0.00345 0.00324 1.44594 A70 2.03531 -0.00003 0.00000 0.01204 0.01236 2.04767 A71 1.45052 0.00003 0.00000 -0.01877 -0.01862 1.43191 A72 1.70768 0.00003 0.00000 -0.00891 -0.00890 1.69878 A73 2.15336 0.00004 0.00000 -0.01070 -0.01096 2.14240 A74 2.08006 -0.00001 0.00000 0.00346 0.00318 2.08325 A75 0.81177 0.00001 0.00000 -0.00748 -0.00725 0.80453 A76 2.17536 0.00000 0.00000 -0.01068 -0.01068 2.16467 A77 1.44772 0.00000 0.00000 0.00995 0.01016 1.45788 A78 3.60476 -0.00003 0.00000 0.03984 0.03932 3.64408 A79 3.39609 -0.00005 0.00000 0.00860 0.00891 3.40500 D1 -3.00537 0.00001 0.00000 0.00623 0.00603 -2.99934 D2 0.14588 0.00002 0.00000 -0.00051 -0.00068 0.14520 D3 -2.84555 -0.00002 0.00000 0.00180 0.00188 -2.84367 D4 -0.08645 -0.00004 0.00000 0.00074 0.00092 -0.08553 D5 1.83516 -0.00001 0.00000 0.00240 0.00182 1.83699 D6 2.21940 -0.00003 0.00000 0.00779 0.00731 2.22671 D7 0.76771 0.00000 0.00000 -0.00465 -0.00435 0.76337 D8 0.30690 -0.00001 0.00000 -0.00582 -0.00567 0.30123 D9 3.06600 -0.00003 0.00000 -0.00688 -0.00664 3.05936 D10 -1.29558 0.00000 0.00000 -0.00522 -0.00573 -1.30131 D11 -0.91134 -0.00002 0.00000 0.00017 -0.00025 -0.91159 D12 -2.36303 0.00001 0.00000 -0.01227 -0.01190 -2.37493 D13 3.00370 0.00001 0.00000 -0.00027 -0.00016 3.00354 D14 -0.14640 -0.00001 0.00000 0.00058 0.00068 -0.14572 D15 0.08804 -0.00002 0.00000 0.00049 0.00048 0.08852 D16 2.84564 -0.00001 0.00000 0.01817 0.01809 2.86373 D17 -0.76655 0.00000 0.00000 -0.00620 -0.00672 -0.77327 D18 -1.83560 0.00001 0.00000 -0.00116 -0.00077 -1.83637 D19 -2.22063 0.00002 0.00000 0.00569 0.00610 -2.21453 D20 -3.06311 -0.00005 0.00000 0.00145 0.00143 -3.06168 D21 -0.30551 -0.00003 0.00000 0.01913 0.01903 -0.28647 D22 2.36549 -0.00003 0.00000 -0.00523 -0.00578 2.35971 D23 1.29644 -0.00001 0.00000 -0.00019 0.00018 1.29662 D24 0.91141 0.00000 0.00000 0.00665 0.00705 0.91846 D25 0.00880 -0.00002 0.00000 -0.11283 -0.11276 -0.10396 D26 2.05487 -0.00001 0.00000 -0.11304 -0.11274 1.94213 D27 -2.16652 0.00000 0.00000 -0.11149 -0.11118 -2.27769 D28 -2.03666 -0.00002 0.00000 -0.11142 -0.11173 -2.14839 D29 0.00941 -0.00002 0.00000 -0.11163 -0.11171 -0.10229 D30 2.07121 0.00000 0.00000 -0.11007 -0.11014 1.96107 D31 2.18362 -0.00004 0.00000 -0.10092 -0.10115 2.08247 D32 -2.05349 -0.00003 0.00000 -0.10114 -0.10113 -2.15463 D33 0.00830 -0.00001 0.00000 -0.09958 -0.09957 -0.09126 D34 1.03579 -0.00007 0.00000 -0.00266 -0.00413 1.03166 D35 3.10286 -0.00005 0.00000 -0.00527 -0.00546 3.09740 D36 -1.15714 0.00000 0.00000 -0.01745 -0.01725 -1.17439 D37 0.55855 0.00002 0.00000 0.07260 0.07277 0.63132 D38 -0.79588 -0.00001 0.00000 0.07771 0.07830 -0.71758 D39 -1.21130 -0.00002 0.00000 0.07943 0.07986 -1.13144 D40 -1.61476 -0.00002 0.00000 0.08666 0.08708 -1.52768 D41 -2.98114 -0.00001 0.00000 0.07626 0.07654 -2.90460 D42 2.73642 0.00005 0.00000 0.07673 0.07700 2.81342 D43 1.38199 0.00001 0.00000 0.08184 0.08253 1.46452 D44 0.96658 0.00001 0.00000 0.08356 0.08409 1.05067 D45 0.56312 0.00000 0.00000 0.09078 0.09131 0.65443 D46 -0.80327 0.00001 0.00000 0.08039 0.08077 -0.72250 D47 -1.52440 0.00004 0.00000 0.07489 0.07487 -1.44953 D48 -2.87883 0.00001 0.00000 0.08000 0.08039 -2.79843 D49 2.98895 0.00000 0.00000 0.08172 0.08195 3.07090 D50 2.58549 0.00000 0.00000 0.08894 0.08917 2.67466 D51 1.21910 0.00001 0.00000 0.07855 0.07863 1.29773 D52 -0.57115 0.00001 0.00000 0.07153 0.07127 -0.49987 D53 1.20012 0.00002 0.00000 0.07383 0.07343 1.27355 D54 1.60188 0.00004 0.00000 0.08186 0.08146 1.68333 D55 0.78381 0.00003 0.00000 0.07541 0.07493 0.85874 D56 2.97079 0.00000 0.00000 0.07318 0.07270 3.04349 D57 -2.74970 -0.00003 0.00000 0.07950 0.07969 -2.67002 D58 -0.97844 -0.00002 0.00000 0.08180 0.08185 -0.89659 D59 -0.57668 0.00000 0.00000 0.08984 0.08987 -0.48681 D60 -1.39475 0.00000 0.00000 0.08339 0.08334 -1.31141 D61 0.79223 -0.00003 0.00000 0.08115 0.08111 0.87334 D62 1.51126 -0.00002 0.00000 0.07859 0.07859 1.58985 D63 -3.00066 -0.00001 0.00000 0.08089 0.08076 -2.91991 D64 -2.59890 0.00001 0.00000 0.08892 0.08878 -2.51012 D65 2.86621 0.00001 0.00000 0.08247 0.08225 2.94846 D66 -1.22999 -0.00002 0.00000 0.08024 0.08002 -1.14997 D67 -2.01694 0.00005 0.00000 0.01962 0.01987 -1.99707 D68 1.80908 0.00004 0.00000 0.04076 0.04134 1.85042 D69 -0.43291 0.00004 0.00000 -0.00520 -0.00580 -0.43870 D70 -0.69782 0.00004 0.00000 -0.00056 -0.00114 -0.69896 D71 0.75709 -0.00002 0.00000 0.02111 0.02161 0.77870 D72 0.00043 0.00002 0.00000 -0.01533 -0.01541 -0.01497 D73 -2.88975 0.00001 0.00000 -0.02162 -0.02179 -2.91155 D74 2.89229 0.00001 0.00000 -0.02830 -0.02836 2.86393 D75 0.00210 0.00000 0.00000 -0.03460 -0.03475 -0.03265 D76 -2.79163 -0.00002 0.00000 -0.01033 -0.01073 -2.80236 D77 1.75838 0.00001 0.00000 -0.00928 -0.00925 1.74913 D78 1.71414 0.00001 0.00000 -0.02628 -0.02646 1.68768 D79 2.13721 0.00000 0.00000 0.00256 0.00278 2.13999 D80 -0.06037 -0.00002 0.00000 -0.01122 -0.01116 -0.07154 D81 0.60111 -0.00001 0.00000 0.00264 0.00220 0.60331 D82 -1.13207 0.00001 0.00000 0.00369 0.00369 -1.12838 D83 -1.17631 0.00002 0.00000 -0.01331 -0.01352 -1.18983 D84 -0.75323 0.00000 0.00000 0.01553 0.01571 -0.73752 D85 -2.95082 -0.00001 0.00000 0.00175 0.00177 -2.94905 D86 -0.59957 -0.00002 0.00000 0.00047 0.00073 -0.59883 D87 0.75052 0.00001 0.00000 0.01789 0.01776 0.76829 D88 1.13124 -0.00001 0.00000 0.00392 0.00392 1.13516 D89 1.17858 0.00000 0.00000 -0.01407 -0.01389 1.16469 D90 2.95023 0.00002 0.00000 -0.00507 -0.00506 2.94517 D91 2.79473 -0.00002 0.00000 -0.00564 -0.00546 2.78927 D92 -2.13836 0.00000 0.00000 0.01178 0.01157 -2.12679 D93 -1.75765 -0.00001 0.00000 -0.00219 -0.00227 -1.75992 D94 -1.71031 -0.00001 0.00000 -0.02018 -0.02009 -1.73040 D95 0.06135 0.00002 0.00000 -0.01118 -0.01126 0.05009 D96 -0.00097 0.00004 0.00000 -0.00111 -0.00122 -0.00219 D97 -2.72671 0.00002 0.00000 -0.01826 -0.01839 -2.74511 D98 1.73933 0.00001 0.00000 -0.04152 -0.04152 1.69781 D99 -2.64716 -0.00001 0.00000 0.03629 0.03660 -2.61056 D100 0.91028 -0.00003 0.00000 0.01914 0.01942 0.92971 D101 -0.90686 -0.00004 0.00000 -0.00411 -0.00371 -0.91057 D102 2.72666 0.00002 0.00000 -0.00284 -0.00279 2.72387 D103 0.00092 0.00001 0.00000 -0.01999 -0.01997 -0.01905 D104 -1.81623 -0.00001 0.00000 -0.04325 -0.04309 -1.85932 D105 -1.73234 -0.00001 0.00000 -0.04070 -0.04096 -1.77329 D106 1.82511 -0.00003 0.00000 -0.05785 -0.05814 1.76698 D107 0.00796 -0.00004 0.00000 -0.08110 -0.08126 -0.07330 D108 -3.06573 -0.00001 0.00000 0.02431 0.02498 -3.04075 D109 -0.95167 -0.00002 0.00000 0.03262 0.03275 -0.91892 D110 -0.38758 0.00001 0.00000 -0.02156 -0.02097 -0.40855 D111 1.72648 0.00000 0.00000 -0.01325 -0.01320 1.71328 D112 -1.13249 0.00001 0.00000 -0.00848 -0.00792 -1.14040 D113 0.98158 0.00000 0.00000 -0.00017 -0.00015 0.98143 D114 2.60694 0.00003 0.00000 0.00658 0.00662 2.61356 D115 0.48255 0.00002 0.00000 0.02208 0.02221 0.50475 D116 -2.16092 -0.00001 0.00000 -0.00832 -0.00838 -2.16930 D117 -1.62737 0.00001 0.00000 0.03443 0.03429 -1.59308 D118 -0.49080 -0.00003 0.00000 0.00081 0.00164 -0.48916 D119 -2.61519 -0.00005 0.00000 0.01631 0.01723 -2.59796 D120 1.02453 -0.00008 0.00000 -0.01409 -0.01336 1.01117 D121 1.55808 -0.00006 0.00000 0.02867 0.02931 1.58739 D122 -0.04936 0.00005 0.00000 0.00565 0.00586 -0.04350 D123 -2.17375 0.00003 0.00000 0.02115 0.02145 -2.15230 D124 1.46597 0.00000 0.00000 -0.00925 -0.00914 1.45683 D125 1.99952 0.00002 0.00000 0.03350 0.03353 2.03305 D126 1.14681 0.00003 0.00000 -0.03111 -0.03131 1.11549 D127 -0.97758 0.00002 0.00000 -0.01561 -0.01573 -0.99331 D128 2.66213 -0.00001 0.00000 -0.04601 -0.04631 2.61582 D129 -3.08750 0.00000 0.00000 -0.00326 -0.00364 -3.09115 D130 1.16520 0.00002 0.00000 -0.02893 -0.02905 1.13615 D131 -0.95919 0.00001 0.00000 -0.01344 -0.01347 -0.97265 D132 2.68053 -0.00002 0.00000 -0.04384 -0.04405 2.63648 D133 -3.06911 0.00000 0.00000 -0.00108 -0.00138 -3.07049 D134 -2.60882 -0.00006 0.00000 0.01423 0.01464 -2.59418 D135 -0.48627 -0.00006 0.00000 0.02355 0.02347 -0.46280 D136 2.16283 -0.00003 0.00000 -0.00622 -0.00644 2.15639 D137 1.62168 -0.00003 0.00000 0.02787 0.02788 1.64956 D138 0.04713 -0.00004 0.00000 -0.00309 -0.00290 0.04423 D139 2.16968 -0.00004 0.00000 0.00623 0.00593 2.17562 D140 -1.46441 -0.00001 0.00000 -0.02354 -0.02397 -1.48838 D141 -2.00555 -0.00001 0.00000 0.01055 0.01034 -1.99521 D142 -1.14275 -0.00001 0.00000 -0.02440 -0.02383 -1.16657 D143 0.97981 -0.00002 0.00000 -0.01508 -0.01500 0.96481 D144 -2.65428 0.00002 0.00000 -0.04485 -0.04490 -2.69918 D145 3.08776 0.00002 0.00000 -0.01076 -0.01059 3.07717 D146 -1.16096 -0.00001 0.00000 -0.02479 -0.02426 -1.18522 D147 0.96160 -0.00002 0.00000 -0.01547 -0.01543 0.94617 D148 -2.67249 0.00002 0.00000 -0.04524 -0.04534 -2.71783 D149 3.06955 0.00002 0.00000 -0.01115 -0.01102 3.05852 D150 3.06206 -0.00004 0.00000 0.02424 0.02398 3.08604 D151 0.94715 -0.00007 0.00000 0.03843 0.03824 0.98539 D152 1.13302 0.00004 0.00000 -0.01268 -0.01285 1.12016 D153 -0.98189 0.00001 0.00000 0.00150 0.00140 -0.98048 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.211179 0.001800 NO RMS Displacement 0.034349 0.001200 NO Predicted change in Energy=-6.007675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.775128 -0.469252 2.840175 2 6 0 1.925542 1.822607 2.907158 3 8 0 1.364260 0.686732 3.503525 4 8 0 1.613815 2.929548 3.211063 5 8 0 1.315645 -1.541580 3.078795 6 6 0 5.694803 1.277372 2.253806 7 6 0 5.571715 -0.271958 2.096589 8 1 0 5.649931 1.761553 1.290595 9 1 0 6.665593 1.510872 2.678738 10 1 0 5.362690 -0.537765 1.069313 11 1 0 6.518605 -0.736943 2.350356 12 6 0 4.249677 -0.245403 4.232121 13 1 0 3.766084 -0.798905 5.013091 14 6 0 4.303081 1.148854 4.314602 15 1 0 3.849102 1.646956 5.148230 16 6 0 2.818624 -0.048682 1.875636 17 1 0 3.098064 -0.682999 1.071222 18 6 0 2.907104 1.316105 1.919120 19 1 0 3.284204 1.958783 1.161768 20 6 0 4.526861 -0.854466 3.037730 21 1 0 4.312719 -1.901730 2.928264 22 6 0 4.669637 1.860949 3.205036 23 1 0 4.540468 2.928557 3.197224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.297766 0.000000 3 O 1.394685 1.400322 0.000000 4 O 3.422780 1.189475 2.275530 0.000000 5 O 1.190778 3.423330 2.268950 4.483011 0.000000 6 C 4.331094 3.864127 4.545795 4.505606 5.272961 7 C 3.873747 4.282383 4.538858 5.211206 4.548714 8 H 4.731996 4.060552 4.941586 4.619810 5.735363 9 H 5.278598 4.755780 5.428039 5.274133 6.172476 10 H 4.001406 4.556645 4.838618 5.537456 4.628633 11 H 4.776207 5.287491 5.470277 6.183927 5.314966 12 C 2.847984 3.381390 3.118551 4.250959 3.408634 13 H 2.965491 3.833389 3.202290 4.667004 3.209006 14 C 3.344061 2.843858 3.083515 3.408932 4.205999 15 H 3.755905 2.958604 3.130738 3.223999 4.568121 16 C 1.481924 2.315891 2.303482 3.479193 2.436244 17 H 2.219244 3.320170 3.286082 4.453360 2.818604 18 C 2.305908 1.481967 2.299307 2.438219 3.470440 19 H 3.315074 2.216053 3.284528 2.816415 4.450030 20 C 2.785579 3.735054 3.548845 4.778561 3.284163 21 H 2.915324 4.423770 3.965409 5.541237 3.022386 22 C 3.733784 2.760481 3.520425 3.237281 4.779373 23 H 4.395417 2.853962 3.899730 2.926686 5.513224 6 7 8 9 10 6 C 0.000000 7 C 1.562143 0.000000 8 H 1.078990 2.188815 0.000000 9 H 1.085138 2.171163 1.738204 0.000000 10 H 2.192725 1.081499 2.327732 2.912854 0.000000 11 H 2.178403 1.084993 2.849591 2.276425 1.736918 12 C 2.884608 2.511769 3.826377 3.366623 3.365654 13 H 3.955317 3.470441 4.895079 4.380802 4.262714 14 C 2.490038 2.923649 3.366604 2.896304 3.807802 15 H 3.452665 3.995265 4.258811 3.748271 4.868421 16 C 3.189645 2.770954 3.411089 4.228044 2.713233 17 H 3.461879 2.709110 3.540619 4.486027 2.269279 18 C 2.807985 3.107023 2.848959 3.839426 3.192007 19 H 2.732738 3.329085 2.377428 3.733044 3.249832 20 C 2.554086 1.522098 3.340258 3.209030 2.161846 21 H 3.531535 2.221016 4.229627 4.152606 2.533484 22 C 1.515377 2.567430 2.153124 2.093654 3.285646 23 H 2.224621 3.538102 2.495604 2.606687 4.149632 11 12 13 14 15 11 H 0.000000 12 C 2.988426 0.000000 13 H 3.830192 1.072446 0.000000 14 C 3.510419 1.397715 2.137759 0.000000 15 H 4.542832 2.140266 2.450997 1.071979 0.000000 16 C 3.793274 2.763989 3.362163 3.096168 3.827132 17 H 3.652286 3.392489 3.999752 3.915004 4.755496 18 C 4.176591 3.096899 3.844966 2.777599 3.379937 19 H 4.375047 3.900981 4.761275 3.410932 4.038345 20 C 2.110294 1.369072 2.117526 2.386162 3.342256 21 H 2.560594 2.108894 2.421061 3.350834 4.211456 22 C 3.301244 2.380754 3.340702 1.368422 2.120159 23 H 4.250424 3.351059 4.217940 2.114765 2.434526 16 17 18 19 20 16 C 0.000000 17 H 1.061851 0.000000 18 C 1.368343 2.179865 0.000000 19 H 2.180892 2.649879 1.062461 0.000000 20 C 2.217618 2.436805 2.930235 3.602472 0.000000 21 H 2.602717 2.531659 3.653571 4.368285 1.074524 22 C 2.973255 3.673510 2.248768 2.470616 2.724308 23 H 3.684466 4.432126 2.627057 2.581035 3.786408 21 22 23 21 H 0.000000 22 C 3.789690 0.000000 23 H 4.843127 1.075422 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 -1.478685 -1.129971 -0.207561 2 6 0 -1.435566 1.167263 -0.231811 3 8 0 -2.005962 0.031598 0.356250 4 8 0 -1.824876 2.269684 -0.012821 5 8 0 -1.913531 -2.212222 0.032424 6 6 0 2.401244 0.776497 -0.471947 7 6 0 2.362450 -0.782147 -0.568966 8 1 0 2.435695 1.217487 -1.456102 9 1 0 3.311610 1.073704 0.038371 10 1 0 2.272967 -1.100163 -1.598772 11 1 0 3.297133 -1.190283 -0.198828 12 6 0 0.825876 -0.730140 1.417292 13 1 0 0.288250 -1.273204 2.169740 14 6 0 0.809914 0.667298 1.440128 15 1 0 0.250644 1.177327 2.199224 16 6 0 -0.359885 -0.700386 -1.079250 17 1 0 0.028828 -1.353501 -1.820781 18 6 0 -0.335665 0.667698 -1.090228 19 1 0 0.089824 1.295642 -1.834183 20 6 0 1.251753 -1.374381 0.286832 21 1 0 1.095752 -2.434347 0.204741 22 6 0 1.258496 1.349362 0.341884 23 1 0 1.084664 2.408307 0.271527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368664 0.8939501 0.6711691 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4364540861 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610017405 A.U. after 14 cycles Convg = 0.3874D-08 -V/T = 2.0019 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 -0.000524294 0.001513886 -0.000344160 2 6 0.001225037 -0.007878472 -0.001690896 3 8 0.001571858 0.002077921 -0.001467206 4 8 -0.001316321 0.002842995 0.001439398 5 8 -0.000352527 -0.001607498 0.000779841 6 6 0.002493504 -0.000795024 -0.000109777 7 6 -0.002320639 0.001168969 0.002776687 8 1 -0.000532730 0.001386591 -0.001481877 9 1 0.000659654 -0.000424004 -0.000787243 10 1 -0.000801788 -0.000813798 0.000253729 11 1 0.000362354 0.001471314 0.000368172 12 6 -0.001020262 0.000891125 0.001840864 13 1 0.000116485 -0.000076234 -0.000048660 14 6 0.000085033 -0.000070147 0.000315115 15 1 -0.000033481 -0.000235988 0.000290637 16 6 -0.001588278 0.003501455 0.002944374 17 1 0.000324352 -0.001439558 -0.001953493 18 6 -0.001341097 0.001642388 0.000345869 19 1 0.000897640 0.001005062 -0.001880753 20 6 0.002459349 -0.002101875 -0.001587292 21 1 0.000147680 0.000175739 -0.000423331 22 6 -0.001250513 -0.000990584 0.000763837 23 1 0.000738983 -0.001244263 -0.000343835 ------------------------------------------------------------------- Cartesian Forces: Max 0.007878472 RMS 0.001648422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003358458 RMS 0.000539566 Search for a saddle point. Step number 29 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 18 19 21 22 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02848 0.00024 0.00073 0.00535 0.00724 Eigenvalues --- 0.00796 0.00893 0.01028 0.01145 0.01227 Eigenvalues --- 0.01342 0.01380 0.01505 0.01738 0.01936 Eigenvalues --- 0.02278 0.02400 0.02630 0.02775 0.02973 Eigenvalues --- 0.03068 0.03288 0.03412 0.03486 0.03706 Eigenvalues --- 0.03935 0.04320 0.04509 0.05191 0.05955 Eigenvalues --- 0.07106 0.07780 0.08959 0.09704 0.11362 Eigenvalues --- 0.12194 0.12848 0.12981 0.13303 0.16754 Eigenvalues --- 0.18524 0.19763 0.21126 0.24670 0.24810 Eigenvalues --- 0.25932 0.26744 0.26933 0.27997 0.28287 Eigenvalues --- 0.28686 0.30373 0.32678 0.35286 0.37887 Eigenvalues --- 0.39629 0.40401 0.40455 0.40586 0.40760 Eigenvalues --- 0.52828 0.63575 0.67250 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R24 1 0.36339 0.33227 0.26008 0.22848 0.22838 R27 R25 R30 D76 D91 1 0.22730 0.22626 0.19000 -0.12898 0.11704 RFO step: Lambda0=1.384969282D-05 Lambda=-6.00612046D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01990786 RMS(Int)= 0.00029706 Iteration 2 RMS(Cart)= 0.00029338 RMS(Int)= 0.00014417 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63557 -0.00118 0.00000 -0.00139 -0.00137 2.63421 R2 2.25024 0.00174 0.00000 0.00169 0.00169 2.25193 R3 2.80043 0.00003 0.00000 -0.00234 -0.00236 2.79807 R4 2.64623 -0.00282 0.00000 -0.01293 -0.01290 2.63333 R5 2.24778 0.00336 0.00000 0.00518 0.00518 2.25296 R6 2.80051 -0.00184 0.00000 -0.00250 -0.00250 2.79801 R7 2.95202 -0.00090 0.00000 -0.00597 -0.00558 2.94645 R8 2.03900 0.00124 0.00000 0.00584 0.00609 2.04509 R9 2.05061 0.00019 0.00000 -0.00008 -0.00008 2.05053 R10 2.86365 0.00103 0.00000 0.00590 0.00599 2.86964 R11 2.04374 0.00011 0.00000 0.00044 0.00044 2.04418 R12 2.05034 -0.00023 0.00000 -0.00014 -0.00014 2.05020 R13 2.87635 -0.00202 0.00000 -0.00973 -0.00934 2.86701 R14 6.44602 0.00045 0.00000 -0.11039 -0.11091 6.33511 R15 2.02663 -0.00005 0.00000 -0.00042 -0.00042 2.02621 R16 2.64130 -0.00060 0.00000 -0.00319 -0.00321 2.63809 R17 2.58717 0.00138 0.00000 0.00629 0.00626 2.59343 R18 2.02575 0.00013 0.00000 0.00033 0.00033 2.02608 R19 2.58594 0.00080 0.00000 0.00449 0.00450 2.59044 R20 2.00661 0.00183 0.00000 0.00725 0.00725 2.01386 R21 2.58579 -0.00055 0.00000 0.00404 0.00433 2.59013 R22 4.19069 0.00032 0.00000 0.01626 0.01627 4.20696 R23 4.91842 0.00036 0.00000 0.01945 0.01954 4.93796 R24 5.61864 -0.00038 0.00000 -0.03147 -0.03167 5.58697 R25 4.60489 0.00090 0.00000 0.03643 0.03670 4.64159 R26 2.00776 0.00140 0.00000 0.00367 0.00380 2.01156 R27 5.53734 0.00018 0.00000 0.02603 0.02562 5.56296 R28 4.24956 0.00023 0.00000 -0.02733 -0.02742 4.22213 R29 4.96442 -0.00020 0.00000 -0.01884 -0.01877 4.94565 R30 4.66879 0.00080 0.00000 -0.01296 -0.01288 4.65591 R31 2.03056 -0.00034 0.00000 -0.00118 -0.00108 2.02947 R32 2.03225 -0.00104 0.00000 -0.00385 -0.00369 2.02856 A1 2.13817 0.00032 0.00000 0.00069 0.00069 2.13886 A2 1.85645 -0.00084 0.00000 -0.00493 -0.00497 1.85148 A3 2.28857 0.00052 0.00000 0.00423 0.00423 2.29280 A4 2.14244 -0.00140 0.00000 -0.00444 -0.00445 2.13799 A5 1.84646 0.00105 0.00000 0.00659 0.00659 1.85305 A6 2.29426 0.00034 0.00000 -0.00216 -0.00216 2.29210 A7 1.93017 0.00038 0.00000 0.00245 0.00253 1.93270 A8 1.93043 0.00091 0.00000 0.01182 0.01190 1.94234 A9 1.90003 -0.00014 0.00000 -0.00420 -0.00381 1.89622 A10 1.97340 -0.00138 0.00000 -0.01081 -0.01123 1.96217 A11 1.86525 -0.00035 0.00000 -0.00136 -0.00149 1.86376 A12 1.93844 -0.00006 0.00000 -0.00670 -0.00658 1.93186 A13 1.85099 0.00106 0.00000 0.01165 0.01168 1.86267 A14 1.93327 0.00013 0.00000 0.00506 0.00507 1.93833 A15 1.91001 -0.00135 0.00000 -0.01350 -0.01328 1.89672 A16 1.95134 0.00176 0.00000 0.01327 0.01299 1.96433 A17 1.86033 0.00056 0.00000 0.00314 0.00310 1.86342 A18 1.93969 -0.00148 0.00000 -0.01147 -0.01144 1.92826 A19 1.86550 0.00030 0.00000 0.00267 0.00282 1.86831 A20 1.20603 -0.00010 0.00000 0.02798 0.02777 1.23380 A21 2.08184 0.00033 0.00000 0.00476 0.00477 2.08661 A22 2.09092 0.00015 0.00000 0.00263 0.00262 2.09354 A23 2.08004 -0.00045 0.00000 -0.00440 -0.00448 2.07556 A24 2.08658 -0.00039 0.00000 -0.00055 -0.00055 2.08603 A25 2.07313 0.00015 0.00000 0.00105 0.00103 2.07417 A26 2.09693 0.00026 0.00000 -0.00043 -0.00041 2.09652 A27 2.10464 -0.00015 0.00000 -0.00268 -0.00263 2.10200 A28 1.88379 0.00024 0.00000 0.00490 0.00489 1.88869 A29 1.66917 -0.00007 0.00000 -0.01750 -0.01732 1.65185 A30 1.50969 0.00001 0.00000 -0.02319 -0.02300 1.48668 A31 1.90671 0.00009 0.00000 0.01369 0.01371 1.92042 A32 1.53945 -0.00020 0.00000 -0.02257 -0.02282 1.51663 A33 0.95509 -0.00003 0.00000 0.01299 0.01326 0.96835 A34 1.20610 0.00029 0.00000 0.01785 0.01786 1.22395 A35 1.54151 0.00008 0.00000 0.01310 0.01312 1.55463 A36 0.67469 0.00029 0.00000 0.01097 0.01110 0.68579 A37 2.21790 -0.00010 0.00000 -0.00237 -0.00238 2.21552 A38 1.29741 -0.00009 0.00000 0.01719 0.01729 1.31470 A39 2.16344 -0.00004 0.00000 -0.01105 -0.01115 2.15229 A40 2.29181 0.00003 0.00000 0.00223 0.00179 2.29360 A41 1.06959 -0.00001 0.00000 0.00279 0.00276 1.07235 A42 1.48977 -0.00013 0.00000 0.00063 0.00062 1.49039 A43 1.89573 -0.00084 0.00000 -0.00890 -0.00895 1.88678 A44 2.09855 0.00056 0.00000 0.00540 0.00538 2.10393 A45 1.94419 -0.00064 0.00000 -0.02129 -0.02128 1.92292 A46 1.62590 0.00009 0.00000 0.01272 0.01286 1.63876 A47 1.44815 0.00047 0.00000 0.02510 0.02529 1.47344 A48 2.21883 0.00032 0.00000 -0.00103 -0.00106 2.21777 A49 2.30212 -0.00033 0.00000 -0.00342 -0.00383 2.29830 A50 2.12234 0.00013 0.00000 0.02245 0.02234 2.14468 A51 1.32312 0.00003 0.00000 -0.00564 -0.00544 1.31768 A52 1.07915 -0.00010 0.00000 -0.00380 -0.00381 1.07535 A53 1.49598 -0.00032 0.00000 -0.00317 -0.00316 1.49282 A54 2.10384 -0.00023 0.00000 -0.00391 -0.00401 2.09982 A55 1.63655 -0.00035 0.00000 -0.00293 -0.00306 1.63349 A56 1.44706 -0.00026 0.00000 -0.00898 -0.00897 1.43810 A57 1.43026 -0.00050 0.00000 0.00644 0.00621 1.43647 A58 2.03399 0.00030 0.00000 0.00081 0.00100 2.03499 A59 1.71082 0.00003 0.00000 -0.00086 -0.00084 1.70998 A60 2.15798 0.00036 0.00000 -0.00143 -0.00159 2.15640 A61 1.46217 0.00022 0.00000 -0.00899 -0.00896 1.45321 A62 2.07386 -0.00001 0.00000 0.00335 0.00329 2.07716 A63 0.81714 0.00016 0.00000 -0.00325 -0.00314 0.81400 A64 1.43994 -0.00015 0.00000 0.01046 0.01050 1.45044 A65 2.18084 0.00001 0.00000 0.00058 0.00063 2.18147 A66 2.08265 0.00029 0.00000 0.00911 0.00910 2.09175 A67 1.46375 0.00005 0.00000 -0.00847 -0.00863 1.45512 A68 1.64885 -0.00014 0.00000 0.00027 0.00021 1.64906 A69 1.44594 -0.00026 0.00000 0.00592 0.00589 1.45183 A70 2.04767 -0.00029 0.00000 -0.01394 -0.01380 2.03387 A71 1.43191 0.00016 0.00000 0.01242 0.01244 1.44435 A72 1.69878 0.00017 0.00000 0.00544 0.00536 1.70413 A73 2.14240 0.00041 0.00000 0.00686 0.00660 2.14900 A74 2.08325 -0.00005 0.00000 0.00066 0.00050 2.08374 A75 0.80453 0.00024 0.00000 0.00577 0.00589 0.81041 A76 2.16467 0.00003 0.00000 0.01032 0.01026 2.17493 A77 1.45788 -0.00015 0.00000 -0.00769 -0.00752 1.45037 A78 3.64408 -0.00036 0.00000 -0.02525 -0.02545 3.61863 A79 3.40500 -0.00016 0.00000 -0.00354 -0.00346 3.40154 D1 -2.99934 -0.00010 0.00000 -0.00518 -0.00529 -3.00463 D2 0.14520 0.00006 0.00000 0.00095 0.00086 0.14606 D3 -2.84367 -0.00010 0.00000 -0.00342 -0.00340 -2.84707 D4 -0.08553 -0.00013 0.00000 -0.00415 -0.00408 -0.08961 D5 1.83699 0.00006 0.00000 -0.00472 -0.00499 1.83199 D6 2.22671 -0.00004 0.00000 -0.00959 -0.00982 2.21689 D7 0.76337 0.00010 0.00000 -0.00061 -0.00048 0.76289 D8 0.30123 0.00009 0.00000 0.00346 0.00351 0.30474 D9 3.05936 0.00006 0.00000 0.00273 0.00283 3.06220 D10 -1.30131 0.00024 0.00000 0.00216 0.00192 -1.29938 D11 -0.91159 0.00014 0.00000 -0.00271 -0.00290 -0.91449 D12 -2.37493 0.00028 0.00000 0.00627 0.00644 -2.36849 D13 3.00354 0.00000 0.00000 0.00300 0.00311 3.00665 D14 -0.14572 -0.00009 0.00000 0.00169 0.00178 -0.14394 D15 0.08852 -0.00010 0.00000 -0.00505 -0.00507 0.08345 D16 2.86373 0.00004 0.00000 -0.01689 -0.01695 2.84678 D17 -0.77327 0.00016 0.00000 0.00183 0.00155 -0.77172 D18 -1.83637 0.00013 0.00000 -0.00266 -0.00246 -1.83882 D19 -2.21453 0.00020 0.00000 -0.00878 -0.00844 -2.22296 D20 -3.06168 -0.00022 0.00000 -0.00653 -0.00657 -3.06825 D21 -0.28647 -0.00008 0.00000 -0.01837 -0.01845 -0.30492 D22 2.35971 0.00004 0.00000 0.00035 0.00005 2.35977 D23 1.29662 0.00002 0.00000 -0.00414 -0.00395 1.29267 D24 0.91846 0.00008 0.00000 -0.01026 -0.00993 0.90853 D25 -0.10396 -0.00005 0.00000 0.05086 0.05093 -0.05303 D26 1.94213 -0.00010 0.00000 0.04949 0.04960 1.99173 D27 -2.27769 0.00049 0.00000 0.05229 0.05243 -2.22527 D28 -2.14839 -0.00007 0.00000 0.04821 0.04817 -2.10022 D29 -0.10229 -0.00012 0.00000 0.04684 0.04684 -0.05545 D30 1.96107 0.00047 0.00000 0.04964 0.04967 2.01073 D31 2.08247 -0.00046 0.00000 0.04304 0.04295 2.12541 D32 -2.15463 -0.00051 0.00000 0.04167 0.04162 -2.11301 D33 -0.09126 0.00008 0.00000 0.04446 0.04444 -0.04682 D34 1.03166 -0.00089 0.00000 -0.00085 -0.00143 1.03023 D35 3.09740 -0.00076 0.00000 -0.00022 -0.00036 3.09703 D36 -1.17439 0.00027 0.00000 0.00941 0.00927 -1.16513 D37 0.63132 -0.00012 0.00000 -0.03109 -0.03092 0.60040 D38 -0.71758 -0.00027 0.00000 -0.03840 -0.03812 -0.75570 D39 -1.13144 -0.00029 0.00000 -0.03929 -0.03904 -1.17048 D40 -1.52768 -0.00051 0.00000 -0.04465 -0.04437 -1.57205 D41 -2.90460 -0.00026 0.00000 -0.04228 -0.04207 -2.94668 D42 2.81342 -0.00002 0.00000 -0.02896 -0.02883 2.78459 D43 1.46452 -0.00017 0.00000 -0.03627 -0.03603 1.42849 D44 1.05067 -0.00019 0.00000 -0.03717 -0.03696 1.01371 D45 0.65443 -0.00041 0.00000 -0.04252 -0.04229 0.61214 D46 -0.72250 -0.00016 0.00000 -0.04015 -0.03999 -0.76249 D47 -1.44953 0.00015 0.00000 -0.02737 -0.02736 -1.47689 D48 -2.79843 -0.00001 0.00000 -0.03467 -0.03456 -2.83299 D49 3.07090 -0.00003 0.00000 -0.03557 -0.03548 3.03541 D50 2.67466 -0.00025 0.00000 -0.04092 -0.04082 2.63384 D51 1.29773 0.00000 0.00000 -0.03855 -0.03851 1.25922 D52 -0.49987 0.00017 0.00000 -0.03045 -0.03063 -0.53050 D53 1.27355 -0.00005 0.00000 -0.03400 -0.03423 1.23932 D54 1.68333 0.00037 0.00000 -0.03887 -0.03914 1.64420 D55 0.85874 0.00018 0.00000 -0.03603 -0.03629 0.82245 D56 3.04349 -0.00002 0.00000 -0.03193 -0.03219 3.01129 D57 -2.67002 -0.00020 0.00000 -0.03832 -0.03825 -2.70827 D58 -0.89659 -0.00042 0.00000 -0.04187 -0.04186 -0.93845 D59 -0.48681 0.00000 0.00000 -0.04673 -0.04676 -0.53357 D60 -1.31141 -0.00019 0.00000 -0.04390 -0.04391 -1.35532 D61 0.87334 -0.00039 0.00000 -0.03980 -0.03982 0.83353 D62 1.58985 -0.00027 0.00000 -0.03758 -0.03756 1.55230 D63 -2.91991 -0.00049 0.00000 -0.04113 -0.04116 -2.96107 D64 -2.51012 -0.00006 0.00000 -0.04600 -0.04607 -2.55619 D65 2.94846 -0.00026 0.00000 -0.04316 -0.04322 2.90524 D66 -1.14997 -0.00045 0.00000 -0.03907 -0.03912 -1.18910 D67 -1.99707 0.00034 0.00000 -0.01025 -0.01018 -2.00724 D68 1.85042 0.00023 0.00000 -0.02072 -0.02058 1.82984 D69 -0.43870 0.00032 0.00000 0.00890 0.00868 -0.43003 D70 -0.69896 0.00026 0.00000 0.00712 0.00691 -0.69205 D71 0.77870 -0.00002 0.00000 -0.00732 -0.00725 0.77145 D72 -0.01497 0.00006 0.00000 0.00598 0.00595 -0.00902 D73 -2.91155 -0.00006 0.00000 0.00577 0.00572 -2.90583 D74 2.86393 0.00021 0.00000 0.01900 0.01897 2.88290 D75 -0.03265 0.00009 0.00000 0.01879 0.01874 -0.01391 D76 -2.80236 -0.00026 0.00000 0.00878 0.00865 -2.79371 D77 1.74913 0.00019 0.00000 0.01372 0.01375 1.76288 D78 1.68768 0.00003 0.00000 0.02580 0.02575 1.71343 D79 2.13999 0.00014 0.00000 0.00584 0.00590 2.14589 D80 -0.07154 0.00001 0.00000 0.00968 0.00969 -0.06185 D81 0.60331 -0.00044 0.00000 -0.00462 -0.00474 0.59857 D82 -1.12838 0.00002 0.00000 0.00032 0.00035 -1.12803 D83 -1.18983 -0.00015 0.00000 0.01239 0.01235 -1.17748 D84 -0.73752 -0.00004 0.00000 -0.00757 -0.00749 -0.74501 D85 -2.94905 -0.00017 0.00000 -0.00373 -0.00371 -2.95276 D86 -0.59883 -0.00004 0.00000 -0.00425 -0.00422 -0.60305 D87 0.76829 0.00003 0.00000 -0.00908 -0.00913 0.75915 D88 1.13516 -0.00004 0.00000 0.00132 0.00131 1.13647 D89 1.16469 0.00011 0.00000 0.01568 0.01575 1.18044 D90 2.94517 0.00015 0.00000 0.01042 0.01041 2.95557 D91 2.78927 -0.00007 0.00000 -0.00445 -0.00443 2.78484 D92 -2.12679 0.00001 0.00000 -0.00928 -0.00935 -2.13615 D93 -1.75992 -0.00006 0.00000 0.00112 0.00109 -1.75883 D94 -1.73040 0.00009 0.00000 0.01548 0.01554 -1.71486 D95 0.05009 0.00013 0.00000 0.01022 0.01019 0.06027 D96 -0.00219 0.00020 0.00000 0.00602 0.00599 0.00380 D97 -2.74511 0.00001 0.00000 0.01736 0.01731 -2.72780 D98 1.69781 -0.00007 0.00000 0.03162 0.03160 1.72940 D99 -2.61056 -0.00012 0.00000 -0.01530 -0.01527 -2.62583 D100 0.92971 -0.00032 0.00000 -0.00395 -0.00394 0.92576 D101 -0.91057 -0.00040 0.00000 0.01031 0.01034 -0.90022 D102 2.72387 0.00016 0.00000 0.00532 0.00535 2.72922 D103 -0.01905 -0.00003 0.00000 0.01666 0.01667 -0.00238 D104 -1.85932 -0.00012 0.00000 0.03092 0.03096 -1.82836 D105 -1.77329 -0.00006 0.00000 0.03322 0.03313 -1.74017 D106 1.76698 -0.00025 0.00000 0.04456 0.04445 1.81143 D107 -0.07330 -0.00033 0.00000 0.05882 0.05874 -0.01456 D108 -3.04075 0.00033 0.00000 -0.02006 -0.01990 -3.06065 D109 -0.91892 0.00004 0.00000 -0.02480 -0.02477 -0.94368 D110 -0.40855 0.00069 0.00000 0.01047 0.01059 -0.39796 D111 1.71328 0.00039 0.00000 0.00573 0.00573 1.71901 D112 -1.14040 0.00048 0.00000 0.00490 0.00500 -1.13541 D113 0.98143 0.00018 0.00000 0.00015 0.00013 0.98156 D114 2.61356 0.00010 0.00000 -0.01007 -0.01004 2.60351 D115 0.50475 -0.00016 0.00000 -0.01880 -0.01873 0.48603 D116 -2.16930 -0.00031 0.00000 0.00603 0.00602 -2.16328 D117 -1.59308 -0.00022 0.00000 -0.03069 -0.03077 -1.62385 D118 -0.48916 -0.00010 0.00000 -0.00265 -0.00247 -0.49163 D119 -2.59796 -0.00035 0.00000 -0.01138 -0.01115 -2.60911 D120 1.01117 -0.00051 0.00000 0.01345 0.01359 1.02476 D121 1.58739 -0.00041 0.00000 -0.02327 -0.02320 1.56419 D122 -0.04350 0.00034 0.00000 -0.01020 -0.01008 -0.05357 D123 -2.15230 0.00008 0.00000 -0.01893 -0.01876 -2.17106 D124 1.45683 -0.00007 0.00000 0.00590 0.00598 1.46282 D125 2.03305 0.00003 0.00000 -0.03082 -0.03080 2.00225 D126 1.11549 0.00024 0.00000 0.01780 0.01773 1.13322 D127 -0.99331 -0.00002 0.00000 0.00907 0.00904 -0.98426 D128 2.61582 -0.00017 0.00000 0.03390 0.03379 2.64961 D129 -3.09115 -0.00008 0.00000 -0.00282 -0.00300 -3.09414 D130 1.13615 0.00014 0.00000 0.01597 0.01594 1.15209 D131 -0.97265 -0.00011 0.00000 0.00725 0.00726 -0.96539 D132 2.63648 -0.00027 0.00000 0.03208 0.03201 2.66848 D133 -3.07049 -0.00017 0.00000 -0.00464 -0.00478 -3.07528 D134 -2.59418 -0.00017 0.00000 -0.01325 -0.01313 -2.60731 D135 -0.46280 -0.00035 0.00000 -0.01657 -0.01655 -0.47934 D136 2.15639 -0.00026 0.00000 0.00478 0.00473 2.16113 D137 1.64956 -0.00019 0.00000 -0.01894 -0.01893 1.63062 D138 0.04423 0.00008 0.00000 -0.00006 -0.00008 0.04415 D139 2.17562 -0.00009 0.00000 -0.00338 -0.00350 2.17212 D140 -1.48838 0.00000 0.00000 0.01797 0.01778 -1.47059 D141 -1.99521 0.00006 0.00000 -0.00575 -0.00588 -2.00109 D142 -1.16657 0.00027 0.00000 0.01331 0.01347 -1.15310 D143 0.96481 0.00009 0.00000 0.00999 0.01005 0.97486 D144 -2.69918 0.00018 0.00000 0.03133 0.03133 -2.66785 D145 3.07717 0.00025 0.00000 0.00761 0.00767 3.08483 D146 -1.18522 0.00030 0.00000 0.01562 0.01573 -1.16948 D147 0.94617 0.00012 0.00000 0.01230 0.01231 0.95848 D148 -2.71783 0.00021 0.00000 0.03364 0.03359 -2.68423 D149 3.05852 0.00028 0.00000 0.00992 0.00993 3.06845 D150 3.08604 -0.00051 0.00000 -0.02320 -0.02328 3.06276 D151 0.98539 -0.00081 0.00000 -0.03346 -0.03354 0.95186 D152 1.12016 0.00025 0.00000 0.00767 0.00766 1.12782 D153 -0.98048 -0.00005 0.00000 -0.00259 -0.00260 -0.98309 Item Value Threshold Converged? Maximum Force 0.003358 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.107161 0.001800 NO RMS Displacement 0.019899 0.001200 NO Predicted change in Energy=-3.278766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783153 -0.475691 2.814707 2 6 0 1.922982 1.810773 2.928633 3 8 0 1.368791 0.666210 3.498443 4 8 0 1.604289 2.910447 3.261089 5 8 0 1.330380 -1.555447 3.036524 6 6 0 5.687693 1.268588 2.231663 7 6 0 5.573208 -0.282375 2.119906 8 1 0 5.609471 1.739335 1.260341 9 1 0 6.669252 1.516757 2.622030 10 1 0 5.384565 -0.585622 1.098828 11 1 0 6.522527 -0.722338 2.406741 12 6 0 4.235981 -0.239486 4.240486 13 1 0 3.749139 -0.786471 5.023722 14 6 0 4.306721 1.152789 4.314136 15 1 0 3.866034 1.660713 5.149195 16 6 0 2.825404 -0.028279 1.862901 17 1 0 3.111675 -0.648561 1.044981 18 6 0 2.907125 1.338354 1.928338 19 1 0 3.270777 1.996214 1.174632 20 6 0 4.518704 -0.856220 3.047527 21 1 0 4.297760 -1.901289 2.936240 22 6 0 4.672520 1.856375 3.195987 23 1 0 4.565199 2.924430 3.187104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293567 0.000000 3 O 1.393962 1.393497 0.000000 4 O 3.420114 1.192215 2.269007 0.000000 5 O 1.191670 3.419686 2.269494 4.479918 0.000000 6 C 4.316003 3.866883 4.540981 4.519913 5.254441 7 C 3.858061 4.284793 4.525185 5.220032 4.523548 8 H 4.686481 4.047036 4.913661 4.627740 5.685159 9 H 5.280240 4.765242 5.439340 5.291939 6.173637 10 H 3.990802 4.590583 4.842694 5.584655 4.596917 11 H 4.763291 5.276821 5.448017 6.173825 5.296139 12 C 2.846929 3.357750 3.097046 4.219847 3.409369 13 H 2.973455 3.803935 3.178493 4.623253 3.223457 14 C 3.356878 2.834567 3.087644 3.391373 4.222018 15 H 3.788463 2.954465 3.154400 3.200355 4.608319 16 C 1.480676 2.309169 2.297616 3.475941 2.438182 17 H 2.219636 3.318050 3.284166 4.455321 2.821648 18 C 2.310784 1.480644 2.298582 2.438255 3.476820 19 H 3.318612 2.219788 3.284290 2.822465 4.454893 20 C 2.771686 3.723541 3.527474 4.767306 3.264115 21 H 2.893155 4.406703 3.935351 5.523868 2.989148 22 C 3.732606 2.762882 3.524571 3.244896 4.778688 23 H 4.409000 2.878949 3.926005 2.961868 5.527750 6 7 8 9 10 6 C 0.000000 7 C 1.559193 0.000000 8 H 1.082214 2.197152 0.000000 9 H 1.085096 2.165714 1.739792 0.000000 10 H 2.193922 1.081733 2.341387 2.896647 0.000000 11 H 2.165961 1.084919 2.864915 2.254202 1.739047 12 C 2.901228 2.507364 3.831902 3.409486 3.362896 13 H 3.972009 3.466048 4.899344 4.427194 4.256731 14 C 2.501437 2.911757 3.371477 2.928693 3.810778 15 H 3.461821 3.983294 4.262504 3.776946 4.874160 16 C 3.163945 2.771469 3.352397 4.211719 2.728323 17 H 3.423382 2.710849 3.462284 4.453318 2.274399 18 C 2.797934 3.125933 2.812415 3.829704 3.244608 19 H 2.736464 3.374418 2.354320 3.724845 3.337622 20 C 2.558707 1.517154 3.334773 3.230623 2.149504 21 H 3.532204 2.216766 4.217033 4.172019 2.507630 22 C 1.518550 2.558015 2.153672 2.105161 3.296731 23 H 2.216907 3.526839 2.491459 2.593817 4.165660 11 12 13 14 15 11 H 0.000000 12 C 2.970532 0.000000 13 H 3.813711 1.072225 0.000000 14 C 3.473335 1.396015 2.138958 0.000000 15 H 4.500772 2.138544 2.453186 1.072155 0.000000 16 C 3.800816 2.772589 3.379191 3.098027 3.838663 17 H 3.673384 3.412134 4.031843 3.919231 4.769316 18 C 4.188849 3.098623 3.847762 2.772243 3.375995 19 H 4.413898 3.915282 4.773642 3.411895 4.032870 20 C 2.108042 1.372386 2.121896 2.384398 3.343343 21 H 2.572914 2.113400 2.429276 3.350532 4.215616 22 C 3.270351 2.382053 3.343334 1.370802 2.122198 23 H 4.211771 3.350875 4.220179 2.115591 2.436312 16 17 18 19 20 16 C 0.000000 17 H 1.065689 0.000000 18 C 1.370636 2.184031 0.000000 19 H 2.184180 2.652726 1.064470 0.000000 20 C 2.226228 2.456226 2.943794 3.633378 0.000000 21 H 2.613055 2.559880 3.666745 4.398691 1.073950 22 C 2.956497 3.652091 2.234256 2.463801 2.721006 23 H 3.674083 4.412220 2.617124 2.566545 3.783511 21 22 23 21 H 0.000000 22 C 3.785228 0.000000 23 H 4.839630 1.073470 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 -1.467915 -1.136817 -0.217603 2 6 0 -1.440293 1.156565 -0.226786 3 8 0 -2.000562 0.019034 0.351104 4 8 0 -1.839428 2.255743 0.005327 5 8 0 -1.893956 -2.223815 0.021148 6 6 0 2.396560 0.763608 -0.504138 7 6 0 2.361907 -0.794911 -0.534142 8 1 0 2.399621 1.175871 -1.504746 9 1 0 3.320350 1.081032 -0.031607 10 1 0 2.294102 -1.162715 -1.549163 11 1 0 3.294384 -1.171017 -0.126611 12 6 0 0.810313 -0.701776 1.433282 13 1 0 0.268725 -1.228317 2.194272 14 6 0 0.812374 0.694234 1.430475 15 1 0 0.265366 1.224847 2.184630 16 6 0 -0.352571 -0.691390 -1.083629 17 1 0 0.044108 -1.340743 -1.829740 18 6 0 -0.337628 0.679140 -1.091944 19 1 0 0.073658 1.311787 -1.842742 20 6 0 1.242407 -1.368359 0.314172 21 1 0 1.079928 -2.427600 0.243616 22 6 0 1.261795 1.352578 0.315262 23 1 0 1.109638 2.411925 0.231769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2371893 0.8961855 0.6730599 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9059104673 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610301535 A.U. after 13 cycles Convg = 0.9782D-08 -V/T = 2.0019 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 -0.000003457 0.000219445 -0.000150593 2 6 -0.000531853 0.001217553 -0.000258993 3 8 -0.000098459 -0.000245426 0.000251969 4 8 0.000148883 -0.000542165 -0.000198497 5 8 0.000022859 -0.000032282 0.000060040 6 6 -0.000782093 0.000422954 0.000440322 7 6 0.000432573 -0.000323166 -0.001011148 8 1 -0.000283540 -0.000550465 0.000158882 9 1 -0.000144969 0.000350458 -0.000049960 10 1 0.000439835 -0.000121014 -0.000013036 11 1 -0.000105276 -0.000196010 0.000064805 12 6 0.000447509 -0.000364197 -0.000639085 13 1 -0.000156842 0.000104720 -0.000083477 14 6 0.000367770 -0.000289062 0.000248878 15 1 -0.000047119 0.000019020 -0.000041108 16 6 0.000464314 -0.000327100 -0.000407417 17 1 -0.000296206 0.000354713 0.000323460 18 6 0.000193688 -0.000346599 0.000787454 19 1 0.000195495 0.000202325 -0.000517259 20 6 -0.000383708 0.000832779 0.001460666 21 1 -0.000056753 -0.000055638 -0.000304079 22 6 0.000600572 -0.000632711 -0.000448618 23 1 -0.000423222 0.000301867 0.000326794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460666 RMS 0.000432806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000680346 RMS 0.000129211 Search for a saddle point. Step number 30 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 18 19 21 22 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02846 -0.00029 0.00273 0.00530 0.00724 Eigenvalues --- 0.00816 0.00888 0.01009 0.01131 0.01243 Eigenvalues --- 0.01334 0.01393 0.01568 0.01749 0.01933 Eigenvalues --- 0.02284 0.02373 0.02629 0.02798 0.02983 Eigenvalues --- 0.03089 0.03294 0.03419 0.03534 0.03721 Eigenvalues --- 0.03944 0.04344 0.04532 0.05251 0.05968 Eigenvalues --- 0.07101 0.07838 0.09076 0.09738 0.11431 Eigenvalues --- 0.12208 0.12899 0.13017 0.13404 0.16850 Eigenvalues --- 0.18780 0.19791 0.21145 0.24745 0.24920 Eigenvalues --- 0.26182 0.26780 0.27014 0.28154 0.28448 Eigenvalues --- 0.28720 0.30504 0.32867 0.35377 0.38009 Eigenvalues --- 0.39629 0.40405 0.40458 0.40587 0.40763 Eigenvalues --- 0.52934 0.63587 0.67272 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R24 R27 1 0.36701 0.32786 0.26621 0.23030 0.22511 R23 R25 R30 D76 D91 1 0.22454 0.22198 0.19311 -0.12782 0.11735 RFO step: Lambda0=8.166750260D-08 Lambda=-4.52844546D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.03452914 RMS(Int)= 0.00214739 Iteration 2 RMS(Cart)= 0.00218595 RMS(Int)= 0.00042052 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00042051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63421 0.00012 0.00000 0.00256 0.00272 2.63693 R2 2.25193 0.00003 0.00000 0.00144 0.00144 2.25337 R3 2.79807 -0.00002 0.00000 -0.00190 -0.00200 2.79607 R4 2.63333 0.00032 0.00000 0.00288 0.00305 2.63638 R5 2.25296 -0.00060 0.00000 -0.00217 -0.00217 2.25079 R6 2.79801 0.00017 0.00000 0.00173 0.00170 2.79971 R7 2.94645 0.00023 0.00000 0.00478 0.00589 2.95234 R8 2.04509 -0.00022 0.00000 -0.00207 -0.00081 2.04427 R9 2.05053 -0.00007 0.00000 -0.00053 -0.00053 2.05001 R10 2.86964 -0.00053 0.00000 -0.00475 -0.00445 2.86519 R11 2.04418 -0.00003 0.00000 -0.00096 -0.00096 2.04322 R12 2.05020 0.00000 0.00000 0.00008 0.00008 2.05028 R13 2.86701 0.00051 0.00000 0.00354 0.00421 2.87122 R14 6.33511 -0.00032 0.00000 -0.23560 -0.23713 6.09798 R15 2.02621 -0.00004 0.00000 -0.00027 -0.00027 2.02594 R16 2.63809 -0.00009 0.00000 -0.00001 0.00053 2.63861 R17 2.59343 -0.00068 0.00000 -0.01089 -0.01064 2.58279 R18 2.02608 0.00000 0.00000 0.00001 0.00001 2.02609 R19 2.59044 0.00001 0.00000 0.00065 0.00093 2.59137 R20 2.01386 -0.00043 0.00000 -0.00692 -0.00667 2.00719 R21 2.59013 0.00004 0.00000 -0.00178 -0.00048 2.58965 R22 4.20696 0.00008 0.00000 0.01150 0.01133 4.21829 R23 4.93796 -0.00003 0.00000 -0.00842 -0.00853 4.92943 R24 5.58697 -0.00009 0.00000 -0.03071 -0.03144 5.55554 R25 4.64159 -0.00006 0.00000 0.01918 0.01993 4.66152 R26 2.01156 0.00036 0.00000 0.00561 0.00581 2.01737 R27 5.56296 0.00002 0.00000 0.02721 0.02568 5.58864 R28 4.22213 -0.00004 0.00000 -0.01166 -0.01165 4.21048 R29 4.94565 -0.00002 0.00000 -0.01098 -0.01073 4.93492 R30 4.65591 0.00014 0.00000 -0.01059 -0.01046 4.64545 R31 2.02947 0.00011 0.00000 0.00194 0.00255 2.03202 R32 2.02856 0.00035 0.00000 0.00429 0.00447 2.03303 A1 2.13886 -0.00007 0.00000 -0.00094 -0.00088 2.13798 A2 1.85148 0.00012 0.00000 0.00007 -0.00005 1.85143 A3 2.29280 -0.00004 0.00000 0.00086 0.00092 2.29372 A4 2.13799 0.00010 0.00000 0.00208 0.00209 2.14008 A5 1.85305 -0.00016 0.00000 -0.00367 -0.00369 1.84936 A6 2.29210 0.00006 0.00000 0.00160 0.00161 2.29371 A7 1.93270 -0.00005 0.00000 -0.00040 -0.00010 1.93260 A8 1.94234 -0.00024 0.00000 -0.01122 -0.01062 1.93171 A9 1.89622 0.00004 0.00000 0.00608 0.00642 1.90263 A10 1.96217 0.00033 0.00000 0.00726 0.00582 1.96799 A11 1.86376 0.00005 0.00000 -0.00074 -0.00127 1.86249 A12 1.93186 0.00005 0.00000 0.00064 0.00126 1.93312 A13 1.86267 -0.00024 0.00000 -0.00184 -0.00142 1.86124 A14 1.93833 0.00009 0.00000 0.00083 0.00111 1.93944 A15 1.89672 0.00031 0.00000 0.00703 0.00718 1.90391 A16 1.96433 -0.00052 0.00000 -0.00920 -0.00994 1.95439 A17 1.86342 -0.00018 0.00000 -0.00120 -0.00132 1.86210 A18 1.92826 0.00036 0.00000 0.00780 0.00816 1.93641 A19 1.86831 -0.00005 0.00000 -0.00507 -0.00497 1.86335 A20 1.23380 0.00007 0.00000 0.05771 0.05755 1.29136 A21 2.08661 -0.00014 0.00000 -0.00258 -0.00246 2.08415 A22 2.09354 -0.00004 0.00000 0.00233 0.00244 2.09598 A23 2.07556 0.00017 0.00000 0.00020 -0.00007 2.07549 A24 2.08603 0.00008 0.00000 0.00079 0.00083 2.08686 A25 2.07417 -0.00012 0.00000 -0.00044 -0.00071 2.07346 A26 2.09652 0.00002 0.00000 -0.00309 -0.00297 2.09355 A27 2.10200 0.00006 0.00000 0.00803 0.00826 2.11026 A28 1.88869 -0.00007 0.00000 -0.00093 -0.00095 1.88774 A29 1.65185 0.00006 0.00000 -0.01833 -0.01770 1.63414 A30 1.48668 0.00006 0.00000 -0.03489 -0.03438 1.45231 A31 1.92042 0.00000 0.00000 0.03393 0.03410 1.95452 A32 1.51663 0.00003 0.00000 -0.06351 -0.06415 1.45248 A33 0.96835 -0.00001 0.00000 0.03782 0.03867 1.00701 A34 1.22395 -0.00005 0.00000 0.02735 0.02736 1.25131 A35 1.55463 -0.00002 0.00000 0.02412 0.02423 1.57886 A36 0.68579 -0.00007 0.00000 0.02119 0.02135 0.70714 A37 2.21552 -0.00001 0.00000 -0.00662 -0.00672 2.20880 A38 1.31470 0.00002 0.00000 0.02310 0.02397 1.33868 A39 2.15229 -0.00004 0.00000 -0.04122 -0.04165 2.11064 A40 2.29360 -0.00001 0.00000 0.01065 0.00885 2.30245 A41 1.07235 -0.00006 0.00000 0.00300 0.00309 1.07544 A42 1.49039 -0.00003 0.00000 0.00502 0.00523 1.49562 A43 1.88678 0.00015 0.00000 0.00307 0.00287 1.88965 A44 2.10393 -0.00007 0.00000 -0.00060 -0.00083 2.10309 A45 1.92292 0.00020 0.00000 -0.01410 -0.01389 1.90903 A46 1.63876 0.00013 0.00000 0.04092 0.04148 1.68024 A47 1.47344 -0.00002 0.00000 0.05021 0.05074 1.52418 A48 2.21777 -0.00012 0.00000 -0.01273 -0.01264 2.20513 A49 2.29830 0.00004 0.00000 -0.00690 -0.00842 2.28988 A50 2.14468 -0.00010 0.00000 0.02815 0.02771 2.17239 A51 1.31768 0.00003 0.00000 -0.01404 -0.01386 1.30381 A52 1.07535 -0.00007 0.00000 -0.00525 -0.00503 1.07032 A53 1.49282 0.00001 0.00000 -0.00327 -0.00304 1.48978 A54 2.09982 0.00013 0.00000 -0.00014 -0.00055 2.09927 A55 1.63349 0.00005 0.00000 -0.00292 -0.00302 1.63047 A56 1.43810 0.00001 0.00000 -0.02549 -0.02496 1.41313 A57 1.43647 0.00012 0.00000 0.02320 0.02281 1.45928 A58 2.03499 -0.00017 0.00000 -0.00565 -0.00501 2.02998 A59 1.70998 0.00005 0.00000 0.00802 0.00799 1.71797 A60 2.15640 -0.00005 0.00000 0.00743 0.00642 2.16282 A61 1.45321 0.00003 0.00000 -0.01206 -0.01179 1.44142 A62 2.07716 0.00003 0.00000 0.00811 0.00796 2.08511 A63 0.81400 -0.00008 0.00000 -0.00743 -0.00695 0.80706 A64 1.45044 -0.00002 0.00000 0.00989 0.01018 1.46062 A65 2.18147 -0.00008 0.00000 -0.01702 -0.01725 2.16422 A66 2.09175 -0.00005 0.00000 0.00724 0.00728 2.09904 A67 1.45512 0.00004 0.00000 -0.02861 -0.02887 1.42626 A68 1.64906 0.00006 0.00000 -0.00757 -0.00779 1.64127 A69 1.45183 -0.00003 0.00000 0.00488 0.00476 1.45660 A70 2.03387 0.00007 0.00000 0.00041 0.00049 2.03436 A71 1.44435 0.00001 0.00000 0.01913 0.01923 1.46358 A72 1.70413 0.00003 0.00000 0.00102 0.00094 1.70507 A73 2.14900 0.00011 0.00000 0.00172 0.00129 2.15029 A74 2.08374 -0.00002 0.00000 -0.00433 -0.00440 2.07935 A75 0.81041 0.00005 0.00000 0.00222 0.00261 0.81302 A76 2.17493 -0.00008 0.00000 0.00375 0.00358 2.17852 A77 1.45037 -0.00006 0.00000 -0.01485 -0.01462 1.43575 A78 3.61863 0.00010 0.00000 -0.05548 -0.05589 3.56275 A79 3.40154 -0.00004 0.00000 -0.00946 -0.00937 3.39217 D1 -3.00463 0.00005 0.00000 0.01174 0.01140 -2.99323 D2 0.14606 0.00002 0.00000 0.01298 0.01272 0.15878 D3 -2.84707 0.00010 0.00000 -0.01099 -0.01087 -2.85794 D4 -0.08961 0.00006 0.00000 -0.01172 -0.01137 -0.10099 D5 1.83199 0.00002 0.00000 -0.00846 -0.00912 1.82287 D6 2.21689 0.00006 0.00000 -0.01333 -0.01416 2.20273 D7 0.76289 0.00006 0.00000 -0.00122 -0.00096 0.76193 D8 0.30474 0.00007 0.00000 -0.00959 -0.00938 0.29536 D9 3.06220 0.00003 0.00000 -0.01031 -0.00988 3.05232 D10 -1.29938 -0.00001 0.00000 -0.00706 -0.00762 -1.30701 D11 -0.91449 0.00003 0.00000 -0.01193 -0.01266 -0.92715 D12 -2.36849 0.00004 0.00000 0.00018 0.00053 -2.36795 D13 3.00665 -0.00002 0.00000 -0.00998 -0.00985 2.99680 D14 -0.14394 -0.00007 0.00000 -0.00897 -0.00885 -0.15279 D15 0.08345 0.00012 0.00000 0.00143 0.00150 0.08495 D16 2.84678 0.00001 0.00000 -0.02616 -0.02611 2.82066 D17 -0.77172 0.00004 0.00000 0.00823 0.00779 -0.76393 D18 -1.83882 0.00009 0.00000 -0.00353 -0.00313 -1.84195 D19 -2.22296 0.00006 0.00000 -0.00943 -0.00930 -2.23226 D20 -3.06825 0.00006 0.00000 0.00256 0.00262 -3.06563 D21 -0.30492 -0.00005 0.00000 -0.02502 -0.02500 -0.32992 D22 2.35977 -0.00002 0.00000 0.00936 0.00890 2.36867 D23 1.29267 0.00003 0.00000 -0.00239 -0.00201 1.29066 D24 0.90853 0.00000 0.00000 -0.00830 -0.00818 0.90034 D25 -0.05303 0.00003 0.00000 0.08564 0.08545 0.03241 D26 1.99173 0.00004 0.00000 0.08892 0.08886 2.08060 D27 -2.22527 -0.00013 0.00000 0.08163 0.08132 -2.14394 D28 -2.10022 0.00008 0.00000 0.08933 0.08927 -2.01095 D29 -0.05545 0.00010 0.00000 0.09262 0.09268 0.03723 D30 2.01073 -0.00007 0.00000 0.08533 0.08515 2.09588 D31 2.12541 0.00015 0.00000 0.08333 0.08330 2.20872 D32 -2.11301 0.00017 0.00000 0.08662 0.08672 -2.02629 D33 -0.04682 0.00000 0.00000 0.07932 0.07918 0.03236 D34 1.03023 0.00026 0.00000 0.00679 0.00669 1.03692 D35 3.09703 0.00021 0.00000 0.00747 0.00782 3.10485 D36 -1.16513 -0.00002 0.00000 0.00519 0.00606 -1.15907 D37 0.60040 0.00002 0.00000 -0.06037 -0.06058 0.53982 D38 -0.75570 -0.00002 0.00000 -0.06362 -0.06355 -0.81925 D39 -1.17048 -0.00004 0.00000 -0.05843 -0.05836 -1.22884 D40 -1.57205 -0.00008 0.00000 -0.06720 -0.06694 -1.63899 D41 -2.94668 0.00003 0.00000 -0.05279 -0.05272 -2.99939 D42 2.78459 -0.00002 0.00000 -0.06920 -0.06923 2.71536 D43 1.42849 -0.00006 0.00000 -0.07245 -0.07220 1.35629 D44 1.01371 -0.00008 0.00000 -0.06726 -0.06702 0.94669 D45 0.61214 -0.00011 0.00000 -0.07603 -0.07560 0.53654 D46 -0.76249 -0.00001 0.00000 -0.06162 -0.06137 -0.82386 D47 -1.47689 -0.00006 0.00000 -0.07079 -0.07089 -1.54779 D48 -2.83299 -0.00011 0.00000 -0.07404 -0.07386 -2.90686 D49 3.03541 -0.00012 0.00000 -0.06886 -0.06868 2.96673 D50 2.63384 -0.00016 0.00000 -0.07762 -0.07726 2.55658 D51 1.25922 -0.00005 0.00000 -0.06321 -0.06304 1.19618 D52 -0.53050 -0.00009 0.00000 -0.05900 -0.05875 -0.58925 D53 1.23932 0.00003 0.00000 -0.05140 -0.05131 1.18800 D54 1.64420 -0.00010 0.00000 -0.06600 -0.06647 1.57773 D55 0.82245 -0.00002 0.00000 -0.05872 -0.05832 0.76413 D56 3.01129 -0.00008 0.00000 -0.06707 -0.06699 2.94430 D57 -2.70827 -0.00009 0.00000 -0.05923 -0.05901 -2.76728 D58 -0.93845 0.00002 0.00000 -0.05163 -0.05158 -0.99003 D59 -0.53357 -0.00011 0.00000 -0.06623 -0.06674 -0.60031 D60 -1.35532 -0.00002 0.00000 -0.05895 -0.05859 -1.41391 D61 0.83353 -0.00009 0.00000 -0.06730 -0.06726 0.76627 D62 1.55230 -0.00004 0.00000 -0.05902 -0.05887 1.49342 D63 -2.96107 0.00008 0.00000 -0.05142 -0.05144 -3.01251 D64 -2.55619 -0.00005 0.00000 -0.06602 -0.06660 -2.62278 D65 2.90524 0.00003 0.00000 -0.05874 -0.05844 2.84680 D66 -1.18910 -0.00003 0.00000 -0.06709 -0.06712 -1.25621 D67 -2.00724 -0.00007 0.00000 -0.02667 -0.02607 -2.03332 D68 1.82984 -0.00004 0.00000 -0.05456 -0.05306 1.77678 D69 -0.43003 -0.00005 0.00000 0.00161 0.00102 -0.42901 D70 -0.69205 -0.00005 0.00000 -0.00462 -0.00524 -0.69730 D71 0.77145 -0.00009 0.00000 -0.02385 -0.02332 0.74814 D72 -0.00902 0.00002 0.00000 0.01332 0.01326 0.00423 D73 -2.90583 0.00009 0.00000 0.02619 0.02624 -2.87959 D74 2.88290 -0.00004 0.00000 0.01343 0.01320 2.89610 D75 -0.01391 0.00004 0.00000 0.02631 0.02618 0.01227 D76 -2.79371 0.00003 0.00000 0.00271 0.00248 -2.79123 D77 1.76288 -0.00009 0.00000 0.00126 0.00127 1.76415 D78 1.71343 -0.00006 0.00000 0.03323 0.03330 1.74673 D79 2.14589 -0.00009 0.00000 -0.01729 -0.01734 2.12855 D80 -0.06185 -0.00002 0.00000 0.00782 0.00798 -0.05387 D81 0.59857 0.00010 0.00000 0.00331 0.00325 0.60182 D82 -1.12803 -0.00002 0.00000 0.00187 0.00205 -1.12598 D83 -1.17748 0.00001 0.00000 0.03383 0.03408 -1.14340 D84 -0.74501 -0.00002 0.00000 -0.01668 -0.01657 -0.76158 D85 -2.95276 0.00005 0.00000 0.00842 0.00876 -2.94400 D86 -0.60305 -0.00007 0.00000 0.00402 0.00410 -0.59895 D87 0.75915 0.00000 0.00000 -0.01983 -0.01994 0.73922 D88 1.13647 0.00000 0.00000 -0.00258 -0.00282 1.13365 D89 1.18044 -0.00007 0.00000 0.01783 0.01756 1.19800 D90 2.95557 -0.00010 0.00000 -0.00497 -0.00518 2.95040 D91 2.78484 0.00000 0.00000 0.01641 0.01659 2.80143 D92 -2.13615 0.00006 0.00000 -0.00743 -0.00745 -2.14360 D93 -1.75883 0.00007 0.00000 0.00981 0.00967 -1.74916 D94 -1.71486 0.00000 0.00000 0.03022 0.03005 -1.68481 D95 0.06027 -0.00003 0.00000 0.00742 0.00731 0.06758 D96 0.00380 -0.00012 0.00000 0.00621 0.00596 0.00976 D97 -2.72780 -0.00001 0.00000 0.03236 0.03201 -2.69578 D98 1.72940 0.00003 0.00000 0.07714 0.07684 1.80624 D99 -2.62583 -0.00009 0.00000 -0.04618 -0.04546 -2.67129 D100 0.92576 0.00001 0.00000 -0.02003 -0.01941 0.90635 D101 -0.90022 0.00005 0.00000 0.02475 0.02542 -0.87480 D102 2.72922 -0.00014 0.00000 0.00970 0.00978 2.73899 D103 -0.00238 -0.00004 0.00000 0.03585 0.03583 0.03345 D104 -1.82836 0.00000 0.00000 0.08063 0.08066 -1.74770 D105 -1.74017 -0.00013 0.00000 0.05144 0.05147 -1.68870 D106 1.81143 -0.00002 0.00000 0.07759 0.07752 1.88894 D107 -0.01456 0.00001 0.00000 0.12237 0.12235 0.10779 D108 -3.06065 -0.00012 0.00000 -0.05390 -0.05336 -3.11401 D109 -0.94368 0.00003 0.00000 -0.05335 -0.05327 -0.99695 D110 -0.39796 -0.00021 0.00000 0.00776 0.00809 -0.38987 D111 1.71901 -0.00006 0.00000 0.00831 0.00818 1.72719 D112 -1.13541 -0.00015 0.00000 -0.00532 -0.00488 -1.14029 D113 0.98156 0.00001 0.00000 -0.00478 -0.00479 0.97677 D114 2.60351 0.00008 0.00000 -0.01102 -0.01104 2.59248 D115 0.48603 0.00014 0.00000 -0.02068 -0.02051 0.46552 D116 -2.16328 -0.00001 0.00000 0.02264 0.02257 -2.14072 D117 -1.62385 0.00018 0.00000 -0.03022 -0.03024 -1.65409 D118 -0.49163 0.00000 0.00000 0.00018 0.00069 -0.49094 D119 -2.60911 0.00006 0.00000 -0.00948 -0.00879 -2.61790 D120 1.02476 -0.00009 0.00000 0.03385 0.03429 1.05905 D121 1.56419 0.00010 0.00000 -0.01901 -0.01851 1.54568 D122 -0.05357 0.00001 0.00000 -0.01761 -0.01715 -0.07072 D123 -2.17106 0.00007 0.00000 -0.02727 -0.02662 -2.19768 D124 1.46282 -0.00008 0.00000 0.01606 0.01645 1.47927 D125 2.00225 0.00011 0.00000 -0.03680 -0.03635 1.96590 D126 1.13322 0.00003 0.00000 0.02978 0.02946 1.16268 D127 -0.98426 0.00009 0.00000 0.02012 0.01999 -0.96428 D128 2.64961 -0.00006 0.00000 0.06345 0.06306 2.71268 D129 -3.09414 0.00013 0.00000 0.01059 0.01026 -3.08388 D130 1.15209 0.00002 0.00000 0.02871 0.02851 1.18060 D131 -0.96539 0.00008 0.00000 0.01905 0.01903 -0.94636 D132 2.66848 -0.00007 0.00000 0.06238 0.06211 2.73059 D133 -3.07528 0.00013 0.00000 0.00952 0.00931 -3.06597 D134 -2.60731 -0.00011 0.00000 -0.03963 -0.03943 -2.64674 D135 -0.47934 -0.00001 0.00000 -0.04215 -0.04246 -0.52181 D136 2.16113 -0.00002 0.00000 0.01665 0.01627 2.17740 D137 1.63062 0.00003 0.00000 -0.04576 -0.04571 1.58491 D138 0.04415 -0.00007 0.00000 -0.01402 -0.01383 0.03032 D139 2.17212 0.00004 0.00000 -0.01654 -0.01686 2.15526 D140 -1.47059 0.00002 0.00000 0.04227 0.04187 -1.42873 D141 -2.00109 0.00007 0.00000 -0.02014 -0.02012 -2.02121 D142 -1.15310 -0.00010 0.00000 0.01615 0.01671 -1.13640 D143 0.97486 0.00000 0.00000 0.01363 0.01368 0.98854 D144 -2.66785 -0.00002 0.00000 0.07244 0.07241 -2.59544 D145 3.08483 0.00004 0.00000 0.01002 0.01042 3.09526 D146 -1.16948 -0.00015 0.00000 0.01480 0.01534 -1.15415 D147 0.95848 -0.00004 0.00000 0.01228 0.01231 0.97079 D148 -2.68423 -0.00006 0.00000 0.07108 0.07104 -2.61319 D149 3.06845 -0.00001 0.00000 0.00867 0.00906 3.07751 D150 3.06276 0.00020 0.00000 -0.03349 -0.03352 3.02924 D151 0.95186 0.00023 0.00000 -0.03954 -0.03955 0.91231 D152 1.12782 0.00004 0.00000 0.00455 0.00449 1.13231 D153 -0.98309 0.00007 0.00000 -0.00150 -0.00154 -0.98463 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.177934 0.001800 NO RMS Displacement 0.034772 0.001200 NO Predicted change in Energy=-2.420526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.792282 -0.486853 2.767963 2 6 0 1.897411 1.798605 2.960952 3 8 0 1.357095 0.625754 3.488980 4 8 0 1.555581 2.881518 3.320239 5 8 0 1.345761 -1.578552 2.943212 6 6 0 5.670435 1.248627 2.200724 7 6 0 5.584368 -0.310356 2.146099 8 1 0 5.531995 1.673617 1.215599 9 1 0 6.663883 1.536485 2.527872 10 1 0 5.436281 -0.657131 1.132753 11 1 0 6.526056 -0.729721 2.484469 12 6 0 4.232076 -0.225929 4.252010 13 1 0 3.727140 -0.754569 5.036193 14 6 0 4.335443 1.164936 4.318722 15 1 0 3.912744 1.687415 5.154106 16 6 0 2.844066 0.004933 1.850811 17 1 0 3.159847 -0.577350 1.020503 18 6 0 2.901648 1.369774 1.959661 19 1 0 3.246754 2.050021 1.212789 20 6 0 4.506242 -0.853026 3.068963 21 1 0 4.256563 -1.892245 2.950836 22 6 0 4.694694 1.855600 3.189842 23 1 0 4.604984 2.927649 3.180861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296000 0.000000 3 O 1.395402 1.395111 0.000000 4 O 3.421543 1.191065 2.270758 0.000000 5 O 1.192434 3.421961 2.270893 4.480892 0.000000 6 C 4.286458 3.887948 4.544500 4.566363 5.219869 7 C 3.846789 4.324969 4.533153 5.272361 4.495498 8 H 4.589436 4.033867 4.867861 4.658369 5.575464 9 H 5.280534 4.793279 5.469476 5.341508 6.177247 10 H 3.997704 4.679375 4.882352 5.689197 4.567179 11 H 4.748471 5.295642 5.437326 6.200418 5.269385 12 C 2.867590 3.349064 3.094042 4.205716 3.445773 13 H 2.993362 3.764735 3.149012 4.569605 3.275741 14 C 3.406013 2.861656 3.138430 3.416322 4.284501 15 H 3.862316 2.980580 3.229723 3.216391 4.705741 16 C 1.479619 2.312104 2.297847 3.477664 2.438377 17 H 2.220820 3.317266 3.284929 4.452665 2.826680 18 C 2.308919 1.481544 2.297396 2.438942 3.475741 19 H 3.312066 2.222613 3.283351 2.827154 4.446872 20 C 2.755043 3.721399 3.504331 4.766168 3.245125 21 H 2.842754 4.380420 3.877736 5.497324 2.927666 22 C 3.753540 2.807211 3.569534 3.305078 4.803079 23 H 4.443040 2.941777 3.992799 3.052935 5.566404 6 7 8 9 10 6 C 0.000000 7 C 1.562311 0.000000 8 H 1.081783 2.191967 0.000000 9 H 1.084816 2.172999 1.738400 0.000000 10 H 2.197112 1.081227 2.334183 2.874946 0.000000 11 H 2.174042 1.084960 2.893825 2.270808 1.737819 12 C 2.907054 2.504134 3.810231 3.463011 3.371322 13 H 3.978576 3.463995 4.873451 4.490552 4.262335 14 C 2.505020 2.908022 3.364501 2.960883 3.831732 15 H 3.464748 3.979136 4.258404 3.806396 4.897891 16 C 3.107664 2.774141 3.226912 4.170739 2.770111 17 H 3.321170 2.686366 3.275974 4.361048 2.280596 18 C 2.781900 3.170896 2.750395 3.808552 3.349101 19 H 2.737240 3.450636 2.316035 3.697288 3.482686 20 C 2.554629 1.519383 3.297128 3.264653 2.156909 21 H 3.525163 2.216538 4.165711 4.210734 2.494527 22 C 1.516193 2.563646 2.152167 2.101843 3.330972 23 H 2.216973 3.537598 2.508825 2.569201 4.211466 11 12 13 14 15 11 H 0.000000 12 C 2.939448 0.000000 13 H 3.787591 1.072083 0.000000 14 C 3.428265 1.396295 2.137591 0.000000 15 H 4.449597 2.139307 2.451865 1.072159 0.000000 16 C 3.807662 2.783096 3.391655 3.108118 3.858054 17 H 3.673933 3.422837 4.059433 3.910990 4.773122 18 C 4.221331 3.093731 3.828749 2.768194 3.365664 19 H 4.483075 3.922712 4.766016 3.408143 4.013603 20 C 2.106297 1.366755 2.118180 2.379757 3.339746 21 H 2.592211 2.114300 2.433785 3.350178 4.217414 22 C 3.245816 2.382221 3.340382 1.371295 2.120865 23 H 4.189491 3.351339 4.215637 2.115310 2.431269 16 17 18 19 20 16 C 0.000000 17 H 1.062160 0.000000 18 C 1.370384 2.177149 0.000000 19 H 2.179819 2.635831 1.067545 0.000000 20 C 2.232222 2.466772 2.957382 3.668702 0.000000 21 H 2.608541 2.580295 3.668649 4.425153 1.075300 22 C 2.939863 3.602920 2.228090 2.458265 2.717863 23 H 3.662257 4.363553 2.611447 2.547220 3.783619 21 22 23 21 H 0.000000 22 C 3.780929 0.000000 23 H 4.837942 1.075834 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 -1.444925 -1.161130 -0.221764 2 6 0 -1.476383 1.134650 -0.217641 3 8 0 -2.005738 -0.021566 0.356190 4 8 0 -1.907041 2.220928 0.012943 5 8 0 -1.850242 -2.259595 0.004049 6 6 0 2.376575 0.749437 -0.567592 7 6 0 2.376132 -0.811205 -0.495377 8 1 0 2.314944 1.084365 -1.594373 9 1 0 3.316679 1.121169 -0.174089 10 1 0 2.347153 -1.247006 -1.484462 11 1 0 3.299830 -1.145289 -0.034608 12 6 0 0.819183 -0.636897 1.458136 13 1 0 0.266671 -1.129326 2.233769 14 6 0 0.844211 0.758477 1.414050 15 1 0 0.314630 1.320884 2.157533 16 6 0 -0.333910 -0.683734 -1.074413 17 1 0 0.091974 -1.311567 -1.817807 18 6 0 -0.357228 0.686444 -1.078790 19 1 0 0.025004 1.323267 -1.845606 20 6 0 1.240973 -1.340326 0.364839 21 1 0 1.057672 -2.398656 0.313762 22 6 0 1.277842 1.375589 0.268804 23 1 0 1.134795 2.436193 0.158912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360447 0.8908997 0.6702699 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9981932164 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610148799 A.U. after 13 cycles Convg = 0.5519D-08 -V/T = 2.0019 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 -0.000138382 -0.000873157 0.000761571 2 6 0.000915563 -0.002165299 0.000090420 3 8 -0.000266731 0.000500286 -0.000262017 4 8 -0.000091789 0.000386596 0.000329171 5 8 0.000488616 0.001126354 -0.000042150 6 6 0.001228802 -0.000718677 -0.001802540 7 6 -0.000439048 0.001687354 0.002866127 8 1 -0.000060530 0.000717191 0.000220591 9 1 0.000433658 -0.000630082 -0.000198172 10 1 -0.000499605 0.000049456 0.000030214 11 1 0.000286196 0.000616265 0.000166802 12 6 -0.000725694 0.001323656 0.002739021 13 1 0.000013506 -0.000092016 0.000099128 14 6 -0.000555821 0.000396482 -0.000701152 15 1 0.000177544 -0.000061036 0.000173170 16 6 -0.001997245 0.001836386 0.002145975 17 1 -0.000058133 -0.001673002 -0.001522435 18 6 0.001634297 0.000878056 -0.003132690 19 1 0.000051299 -0.000470563 0.001911573 20 6 0.001003365 -0.003655604 -0.005516019 21 1 0.000174126 0.000794106 0.000920535 22 6 -0.001986289 0.001316467 0.000705256 23 1 0.000412295 -0.001289219 0.000017619 ------------------------------------------------------------------- Cartesian Forces: Max 0.005516019 RMS 0.001356048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002601803 RMS 0.000362280 Search for a saddle point. Step number 31 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 17 18 23 24 26 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02926 0.00002 0.00108 0.00588 0.00749 Eigenvalues --- 0.00811 0.00876 0.00969 0.01177 0.01251 Eigenvalues --- 0.01329 0.01405 0.01569 0.01948 0.02007 Eigenvalues --- 0.02292 0.02411 0.02631 0.02847 0.02992 Eigenvalues --- 0.03099 0.03307 0.03425 0.03601 0.03748 Eigenvalues --- 0.03997 0.04375 0.04557 0.05369 0.05992 Eigenvalues --- 0.07112 0.07964 0.09185 0.09804 0.11494 Eigenvalues --- 0.12181 0.12953 0.13064 0.13535 0.16967 Eigenvalues --- 0.19090 0.19842 0.21158 0.24812 0.25160 Eigenvalues --- 0.26632 0.26868 0.27155 0.28370 0.28737 Eigenvalues --- 0.28771 0.30745 0.33154 0.35634 0.38205 Eigenvalues --- 0.39630 0.40412 0.40463 0.40589 0.40770 Eigenvalues --- 0.53084 0.63601 0.67288 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R24 1 0.35874 0.33412 0.25659 0.23280 0.22794 R27 R25 R30 D76 D97 1 0.22586 0.22565 0.17971 -0.12430 -0.11961 RFO step: Lambda0=7.955935708D-06 Lambda=-4.57305537D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03823000 RMS(Int)= 0.00107198 Iteration 2 RMS(Cart)= 0.00087124 RMS(Int)= 0.00064794 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00064794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63693 -0.00040 0.00000 -0.00258 -0.00227 2.63466 R2 2.25337 -0.00122 0.00000 -0.00026 -0.00026 2.25312 R3 2.79607 0.00014 0.00000 0.00170 0.00159 2.79767 R4 2.63638 -0.00068 0.00000 0.00079 0.00105 2.63743 R5 2.25079 0.00048 0.00000 0.00130 0.00130 2.25209 R6 2.79971 -0.00042 0.00000 -0.00615 -0.00627 2.79344 R7 2.95234 -0.00081 0.00000 -0.00232 -0.00172 2.95062 R8 2.04427 -0.00003 0.00000 -0.00077 -0.00012 2.04415 R9 2.05001 0.00017 0.00000 -0.00003 -0.00003 2.04998 R10 2.86519 0.00102 0.00000 -0.00173 -0.00116 2.86403 R11 2.04322 0.00002 0.00000 0.00102 0.00102 2.04424 R12 2.05028 0.00006 0.00000 0.00016 0.00016 2.05044 R13 2.87122 -0.00082 0.00000 -0.00168 -0.00118 2.87004 R14 6.09798 0.00038 0.00000 0.12283 0.12148 6.21946 R15 2.02594 0.00011 0.00000 0.00008 0.00008 2.02602 R16 2.63861 -0.00010 0.00000 -0.00254 -0.00147 2.63714 R17 2.58279 0.00260 0.00000 0.00123 0.00172 2.58451 R18 2.02609 0.00004 0.00000 0.00012 0.00012 2.02621 R19 2.59137 -0.00004 0.00000 0.00125 0.00179 2.59316 R20 2.00719 0.00181 0.00000 0.00023 0.00093 2.00812 R21 2.58965 -0.00034 0.00000 -0.00129 0.00097 2.59062 R22 4.21829 -0.00001 0.00000 -0.02073 -0.02135 4.19694 R23 4.92943 0.00007 0.00000 -0.01612 -0.01591 4.91352 R24 5.55554 0.00011 0.00000 0.02019 0.01846 5.57399 R25 4.66152 0.00052 0.00000 -0.04243 -0.04128 4.62024 R26 2.01737 -0.00113 0.00000 -0.00314 -0.00224 2.01513 R27 5.58864 -0.00017 0.00000 -0.02372 -0.02604 5.56260 R28 4.21048 -0.00017 0.00000 0.01029 0.00969 4.22017 R29 4.93492 -0.00031 0.00000 0.00243 0.00275 4.93767 R30 4.64545 -0.00070 0.00000 0.00731 0.00799 4.65343 R31 2.03202 -0.00084 0.00000 0.00057 0.00149 2.03351 R32 2.03303 -0.00116 0.00000 -0.00106 -0.00033 2.03270 A1 2.13798 -0.00007 0.00000 0.00133 0.00139 2.13936 A2 1.85143 -0.00005 0.00000 0.00018 0.00005 1.85148 A3 2.29372 0.00011 0.00000 -0.00150 -0.00143 2.29229 A4 2.14008 -0.00047 0.00000 -0.00034 -0.00027 2.13981 A5 1.84936 0.00069 0.00000 -0.00177 -0.00192 1.84745 A6 2.29371 -0.00022 0.00000 0.00213 0.00220 2.29591 A7 1.93260 -0.00029 0.00000 0.00036 0.00097 1.93357 A8 1.93171 0.00049 0.00000 0.00438 0.00428 1.93600 A9 1.90263 -0.00015 0.00000 -0.00281 -0.00234 1.90030 A10 1.96799 -0.00063 0.00000 -0.00729 -0.00767 1.96032 A11 1.86249 -0.00010 0.00000 -0.00024 -0.00057 1.86191 A12 1.93312 -0.00009 0.00000 0.00144 0.00166 1.93479 A13 1.86124 0.00050 0.00000 0.00480 0.00492 1.86616 A14 1.93944 -0.00028 0.00000 0.00297 0.00251 1.94195 A15 1.90391 -0.00068 0.00000 -0.00679 -0.00647 1.89744 A16 1.95439 0.00119 0.00000 0.00746 0.00772 1.96211 A17 1.86210 0.00037 0.00000 0.00220 0.00224 1.86434 A18 1.93641 -0.00081 0.00000 -0.00201 -0.00203 1.93438 A19 1.86335 0.00018 0.00000 -0.00457 -0.00470 1.85864 A20 1.29136 -0.00001 0.00000 -0.02129 -0.02145 1.26990 A21 2.08415 0.00031 0.00000 0.00328 0.00331 2.08746 A22 2.09598 0.00025 0.00000 0.00159 0.00165 2.09764 A23 2.07549 -0.00056 0.00000 -0.00455 -0.00474 2.07075 A24 2.08686 -0.00029 0.00000 -0.00201 -0.00208 2.08478 A25 2.07346 0.00040 0.00000 0.00353 0.00337 2.07683 A26 2.09355 -0.00007 0.00000 0.00038 0.00049 2.09404 A27 2.11026 -0.00017 0.00000 -0.00828 -0.00792 2.10235 A28 1.88774 0.00019 0.00000 -0.00270 -0.00290 1.88484 A29 1.63414 -0.00010 0.00000 0.02507 0.02579 1.65993 A30 1.45231 0.00000 0.00000 0.05123 0.05223 1.50454 A31 1.95452 -0.00020 0.00000 -0.04549 -0.04541 1.90911 A32 1.45248 0.00022 0.00000 0.07254 0.07194 1.52442 A33 1.00701 -0.00021 0.00000 -0.05099 -0.05044 0.95657 A34 1.25131 0.00006 0.00000 -0.01649 -0.01594 1.23537 A35 1.57886 -0.00008 0.00000 -0.01609 -0.01540 1.56345 A36 0.70714 0.00010 0.00000 -0.01134 -0.01099 0.69615 A37 2.20880 0.00005 0.00000 0.00780 0.00780 2.21659 A38 1.33868 -0.00007 0.00000 -0.04303 -0.04167 1.29700 A39 2.11064 0.00031 0.00000 0.05339 0.05284 2.16348 A40 2.30245 -0.00015 0.00000 0.00314 -0.00028 2.30218 A41 1.07544 0.00018 0.00000 -0.00283 -0.00231 1.07313 A42 1.49562 -0.00004 0.00000 -0.00115 -0.00048 1.49514 A43 1.88965 -0.00052 0.00000 0.00346 0.00328 1.89293 A44 2.10309 0.00007 0.00000 0.00648 0.00621 2.10931 A45 1.90903 -0.00041 0.00000 0.03241 0.03241 1.94144 A46 1.68024 -0.00038 0.00000 -0.04343 -0.04255 1.63768 A47 1.52418 -0.00007 0.00000 -0.06709 -0.06615 1.45804 A48 2.20513 0.00051 0.00000 0.00506 0.00493 2.21006 A49 2.28988 0.00002 0.00000 0.00625 0.00312 2.29300 A50 2.17239 0.00025 0.00000 -0.05139 -0.05160 2.12079 A51 1.30381 -0.00005 0.00000 0.02493 0.02607 1.32988 A52 1.07032 0.00024 0.00000 0.00240 0.00303 1.07335 A53 1.48978 0.00000 0.00000 0.00202 0.00273 1.49251 A54 2.09927 -0.00054 0.00000 -0.00306 -0.00312 2.09615 A55 1.63047 -0.00003 0.00000 0.02046 0.02021 1.65068 A56 1.41313 0.00014 0.00000 0.04896 0.04947 1.46260 A57 1.45928 -0.00038 0.00000 -0.01587 -0.01601 1.44328 A58 2.02998 0.00068 0.00000 -0.00499 -0.00482 2.02516 A59 1.71797 -0.00023 0.00000 -0.00782 -0.00805 1.70992 A60 2.16282 0.00014 0.00000 -0.00492 -0.00692 2.15589 A61 1.44142 -0.00007 0.00000 0.02029 0.02049 1.46191 A62 2.08511 -0.00015 0.00000 0.00264 0.00257 2.08768 A63 0.80706 0.00028 0.00000 0.00629 0.00717 0.81422 A64 1.46062 0.00001 0.00000 -0.03173 -0.03091 1.42971 A65 2.16422 0.00026 0.00000 0.00759 0.00689 2.17111 A66 2.09904 0.00020 0.00000 -0.00100 -0.00081 2.09822 A67 1.42626 -0.00005 0.00000 0.02058 0.02058 1.44684 A68 1.64127 -0.00025 0.00000 -0.01351 -0.01363 1.62764 A69 1.45660 -0.00004 0.00000 -0.04074 -0.04058 1.41602 A70 2.03436 -0.00018 0.00000 0.00607 0.00610 2.04046 A71 1.46358 0.00007 0.00000 -0.01816 -0.01802 1.44555 A72 1.70507 0.00007 0.00000 0.01215 0.01171 1.71679 A73 2.15029 -0.00015 0.00000 0.01538 0.01369 2.16398 A74 2.07935 -0.00006 0.00000 -0.00317 -0.00327 2.07608 A75 0.81302 -0.00015 0.00000 -0.00259 -0.00180 0.81122 A76 2.17852 0.00016 0.00000 -0.00663 -0.00734 2.17118 A77 1.43575 0.00022 0.00000 0.02322 0.02419 1.45994 A78 3.56275 0.00005 0.00000 0.06426 0.06402 3.62677 A79 3.39217 0.00011 0.00000 -0.00852 -0.00854 3.38363 D1 -2.99323 -0.00022 0.00000 0.00002 -0.00079 -2.99401 D2 0.15878 -0.00019 0.00000 -0.00112 -0.00173 0.15705 D3 -2.85794 -0.00013 0.00000 0.01650 0.01654 -2.84141 D4 -0.10099 0.00005 0.00000 0.01101 0.01153 -0.08946 D5 1.82287 0.00010 0.00000 0.01743 0.01629 1.83917 D6 2.20273 -0.00009 0.00000 0.03110 0.02942 2.23216 D7 0.76193 -0.00008 0.00000 0.00284 0.00327 0.76519 D8 0.29536 -0.00009 0.00000 0.01520 0.01545 0.31082 D9 3.05232 0.00008 0.00000 0.00970 0.01044 3.06276 D10 -1.30701 0.00013 0.00000 0.01612 0.01521 -1.29180 D11 -0.92715 -0.00006 0.00000 0.02980 0.02834 -0.89881 D12 -2.36795 -0.00005 0.00000 0.00153 0.00218 -2.36577 D13 2.99680 0.00016 0.00000 -0.01049 -0.00989 2.98691 D14 -0.15279 0.00016 0.00000 -0.00827 -0.00777 -0.16057 D15 0.08495 -0.00013 0.00000 0.01521 0.01502 0.09997 D16 2.82066 0.00012 0.00000 0.04996 0.05009 2.87076 D17 -0.76393 0.00000 0.00000 0.01030 0.00956 -0.75438 D18 -1.84195 -0.00015 0.00000 0.02461 0.02550 -1.81645 D19 -2.23226 0.00000 0.00000 0.03489 0.03589 -2.19638 D20 -3.06563 -0.00013 0.00000 0.01768 0.01738 -3.04825 D21 -0.32992 0.00013 0.00000 0.05244 0.05246 -0.27746 D22 2.36867 0.00001 0.00000 0.01278 0.01192 2.38060 D23 1.29066 -0.00014 0.00000 0.02709 0.02787 1.31852 D24 0.90034 0.00000 0.00000 0.03737 0.03825 0.93860 D25 0.03241 0.00011 0.00000 -0.01007 -0.01019 0.02222 D26 2.08060 -0.00001 0.00000 -0.00980 -0.00995 2.07064 D27 -2.14394 0.00049 0.00000 -0.01527 -0.01527 -2.15921 D28 -2.01095 0.00003 0.00000 -0.01062 -0.01057 -2.02152 D29 0.03723 -0.00009 0.00000 -0.01035 -0.01033 0.02690 D30 2.09588 0.00041 0.00000 -0.01583 -0.01565 2.08023 D31 2.20872 -0.00011 0.00000 -0.01026 -0.01045 2.19826 D32 -2.02629 -0.00023 0.00000 -0.00999 -0.01022 -2.03650 D33 0.03236 0.00028 0.00000 -0.01546 -0.01554 0.01683 D34 1.03692 -0.00044 0.00000 -0.00063 -0.00067 1.03626 D35 3.10485 -0.00040 0.00000 -0.00175 -0.00147 3.10338 D36 -1.15907 0.00009 0.00000 0.00455 0.00491 -1.15416 D37 0.53982 -0.00007 0.00000 0.01504 0.01525 0.55507 D38 -0.81925 -0.00007 0.00000 0.02345 0.02355 -0.79570 D39 -1.22884 -0.00005 0.00000 0.00920 0.00996 -1.21888 D40 -1.63899 0.00008 0.00000 0.02275 0.02421 -1.61478 D41 -2.99939 -0.00019 0.00000 0.01945 0.02002 -2.97937 D42 2.71536 0.00003 0.00000 0.01646 0.01642 2.73178 D43 1.35629 0.00003 0.00000 0.02486 0.02472 1.38100 D44 0.94669 0.00006 0.00000 0.01062 0.01113 0.95782 D45 0.53654 0.00018 0.00000 0.02416 0.02538 0.56192 D46 -0.82386 -0.00009 0.00000 0.02086 0.02119 -0.80267 D47 -1.54779 0.00015 0.00000 0.01962 0.01940 -1.52839 D48 -2.90686 0.00015 0.00000 0.02803 0.02769 -2.87917 D49 2.96673 0.00018 0.00000 0.01378 0.01410 2.98084 D50 2.55658 0.00030 0.00000 0.02732 0.02836 2.58494 D51 1.19618 0.00003 0.00000 0.02403 0.02417 1.22035 D52 -0.58925 0.00000 0.00000 0.00515 0.00506 -0.58419 D53 1.18800 -0.00038 0.00000 0.00788 0.00732 1.19533 D54 1.57773 0.00014 0.00000 0.02800 0.02657 1.60430 D55 0.76413 -0.00018 0.00000 0.02003 0.02013 0.78426 D56 2.94430 0.00005 0.00000 0.01927 0.01873 2.96303 D57 -2.76728 0.00009 0.00000 -0.00279 -0.00249 -2.76977 D58 -0.99003 -0.00029 0.00000 -0.00006 -0.00023 -0.99026 D59 -0.60031 0.00024 0.00000 0.02006 0.01902 -0.58129 D60 -1.41391 -0.00009 0.00000 0.01208 0.01259 -1.40132 D61 0.76627 0.00014 0.00000 0.01133 0.01118 0.77745 D62 1.49342 -0.00003 0.00000 -0.00175 -0.00142 1.49200 D63 -3.01251 -0.00041 0.00000 0.00098 0.00084 -3.01167 D64 -2.62278 0.00011 0.00000 0.02110 0.02009 -2.60270 D65 2.84680 -0.00022 0.00000 0.01312 0.01365 2.86045 D66 -1.25621 0.00002 0.00000 0.01237 0.01225 -1.24396 D67 -2.03332 0.00020 0.00000 0.02928 0.02897 -2.00434 D68 1.77678 0.00017 0.00000 0.05156 0.05249 1.82926 D69 -0.42901 -0.00002 0.00000 -0.00678 -0.00724 -0.43625 D70 -0.69730 0.00014 0.00000 -0.00942 -0.01000 -0.70730 D71 0.74814 0.00020 0.00000 0.00603 0.00607 0.75420 D72 0.00423 0.00005 0.00000 -0.00379 -0.00389 0.00035 D73 -2.87959 -0.00011 0.00000 -0.01202 -0.01178 -2.89137 D74 2.89610 0.00009 0.00000 -0.00217 -0.00266 2.89343 D75 0.01227 -0.00006 0.00000 -0.01040 -0.01056 0.00172 D76 -2.79123 -0.00018 0.00000 0.00858 0.00830 -2.78293 D77 1.76415 0.00013 0.00000 -0.01008 -0.00989 1.75426 D78 1.74673 -0.00005 0.00000 -0.05402 -0.05378 1.69295 D79 2.12855 0.00017 0.00000 0.01396 0.01376 2.14231 D80 -0.05387 -0.00005 0.00000 -0.00773 -0.00756 -0.06142 D81 0.60182 -0.00024 0.00000 0.00670 0.00684 0.60866 D82 -1.12598 0.00007 0.00000 -0.01195 -0.01135 -1.13734 D83 -1.14340 -0.00010 0.00000 -0.05590 -0.05524 -1.19864 D84 -0.76158 0.00011 0.00000 0.01208 0.01229 -0.74929 D85 -2.94400 -0.00011 0.00000 -0.00960 -0.00902 -2.95302 D86 -0.59895 0.00008 0.00000 -0.00337 -0.00351 -0.60246 D87 0.73922 0.00002 0.00000 0.00989 0.00982 0.74904 D88 1.13365 -0.00012 0.00000 -0.01210 -0.01263 1.12103 D89 1.19800 0.00008 0.00000 -0.05012 -0.05119 1.14681 D90 2.95040 0.00023 0.00000 -0.00998 -0.01049 2.93990 D91 2.80143 -0.00004 0.00000 -0.01127 -0.01106 2.79036 D92 -2.14360 -0.00010 0.00000 0.00199 0.00227 -2.14133 D93 -1.74916 -0.00024 0.00000 -0.02000 -0.02018 -1.76934 D94 -1.68481 -0.00004 0.00000 -0.05803 -0.05874 -1.74355 D95 0.06758 0.00011 0.00000 -0.01788 -0.01805 0.04954 D96 0.00976 0.00007 0.00000 -0.01609 -0.01630 -0.00654 D97 -2.69578 -0.00005 0.00000 -0.05381 -0.05430 -2.75009 D98 1.80624 -0.00053 0.00000 -0.10558 -0.10563 1.70062 D99 -2.67129 0.00023 0.00000 0.02408 0.02487 -2.64642 D100 0.90635 0.00011 0.00000 -0.01365 -0.01313 0.89322 D101 -0.87480 -0.00037 0.00000 -0.06541 -0.06446 -0.93926 D102 2.73899 0.00019 0.00000 -0.02672 -0.02642 2.71258 D103 0.03345 0.00008 0.00000 -0.06444 -0.06442 -0.03096 D104 -1.74770 -0.00040 0.00000 -0.11621 -0.11574 -1.86345 D105 -1.68870 -0.00004 0.00000 -0.08748 -0.08789 -1.77659 D106 1.88894 -0.00015 0.00000 -0.12520 -0.12589 1.76306 D107 0.10779 -0.00063 0.00000 -0.17697 -0.17722 -0.06943 D108 -3.11401 0.00072 0.00000 0.07619 0.07641 -3.03760 D109 -0.99695 0.00012 0.00000 0.07610 0.07611 -0.92084 D110 -0.38987 0.00063 0.00000 0.00440 0.00462 -0.38525 D111 1.72719 0.00003 0.00000 0.00430 0.00432 1.73151 D112 -1.14029 0.00052 0.00000 0.01038 0.01049 -1.12980 D113 0.97677 -0.00008 0.00000 0.01028 0.01019 0.98696 D114 2.59248 -0.00002 0.00000 0.04152 0.04151 2.63399 D115 0.46552 -0.00022 0.00000 0.04270 0.04273 0.50825 D116 -2.14072 -0.00001 0.00000 -0.03389 -0.03375 -2.17446 D117 -1.65409 -0.00025 0.00000 0.06227 0.06208 -1.59201 D118 -0.49094 0.00008 0.00000 0.00127 0.00125 -0.48969 D119 -2.61790 -0.00012 0.00000 0.00245 0.00247 -2.61543 D120 1.05905 0.00009 0.00000 -0.07414 -0.07401 0.98505 D121 1.54568 -0.00015 0.00000 0.02202 0.02182 1.56749 D122 -0.07072 0.00017 0.00000 0.04702 0.04793 -0.02279 D123 -2.19768 -0.00003 0.00000 0.04819 0.04915 -2.14853 D124 1.47927 0.00018 0.00000 -0.02840 -0.02733 1.45194 D125 1.96590 -0.00006 0.00000 0.06776 0.06849 2.03439 D126 1.16268 -0.00010 0.00000 -0.01552 -0.01564 1.14704 D127 -0.96428 -0.00031 0.00000 -0.01434 -0.01442 -0.97870 D128 2.71268 -0.00009 0.00000 -0.09093 -0.09090 2.62178 D129 -3.08388 -0.00033 0.00000 0.00523 0.00492 -3.07896 D130 1.18060 -0.00003 0.00000 -0.02013 -0.02019 1.16040 D131 -0.94636 -0.00023 0.00000 -0.01895 -0.01897 -0.96534 D132 2.73059 -0.00002 0.00000 -0.09554 -0.09545 2.63514 D133 -3.06597 -0.00026 0.00000 0.00062 0.00037 -3.06560 D134 -2.64674 0.00046 0.00000 0.05810 0.05793 -2.58881 D135 -0.52181 0.00000 0.00000 0.05416 0.05375 -0.46806 D136 2.17740 -0.00009 0.00000 -0.02475 -0.02513 2.15226 D137 1.58491 -0.00017 0.00000 0.07366 0.07362 1.65853 D138 0.03032 0.00027 0.00000 0.03580 0.03526 0.06558 D139 2.15526 -0.00019 0.00000 0.03187 0.03108 2.18633 D140 -1.42873 -0.00028 0.00000 -0.04704 -0.04781 -1.47653 D141 -2.02121 -0.00036 0.00000 0.05137 0.05094 -1.97027 D142 -1.13640 0.00032 0.00000 -0.01169 -0.01139 -1.14779 D143 0.98854 -0.00014 0.00000 -0.01562 -0.01558 0.97296 D144 -2.59544 -0.00023 0.00000 -0.09453 -0.09446 -2.68990 D145 3.09526 -0.00031 0.00000 0.00388 0.00429 3.09955 D146 -1.15415 0.00043 0.00000 -0.01620 -0.01603 -1.17017 D147 0.97079 -0.00003 0.00000 -0.02014 -0.02021 0.95058 D148 -2.61319 -0.00012 0.00000 -0.09905 -0.09909 -2.71228 D149 3.07751 -0.00020 0.00000 -0.00064 -0.00034 3.07717 D150 3.02924 -0.00032 0.00000 0.06851 0.06846 3.09770 D151 0.91231 -0.00049 0.00000 0.07024 0.07019 0.98249 D152 1.13231 -0.00004 0.00000 0.00820 0.00835 1.14066 D153 -0.98463 -0.00022 0.00000 0.00994 0.01008 -0.97455 Item Value Threshold Converged? Maximum Force 0.002602 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.222120 0.001800 NO RMS Displacement 0.038227 0.001200 NO Predicted change in Energy=-2.972766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780237 -0.457153 2.827938 2 6 0 1.925959 1.832956 2.910930 3 8 0 1.375212 0.694519 3.501293 4 8 0 1.599533 2.937262 3.217903 5 8 0 1.320214 -1.532212 3.060753 6 6 0 5.665435 1.276174 2.219739 7 6 0 5.589306 -0.280787 2.130023 8 1 0 5.538566 1.726013 1.244207 9 1 0 6.653096 1.559861 2.567362 10 1 0 5.446977 -0.608459 1.108949 11 1 0 6.534794 -0.695402 2.463898 12 6 0 4.237327 -0.264267 4.235365 13 1 0 3.747284 -0.817832 5.011816 14 6 0 4.315290 1.126243 4.324062 15 1 0 3.883825 1.625589 5.169138 16 6 0 2.824244 -0.026723 1.870574 17 1 0 3.100569 -0.652700 1.057542 18 6 0 2.912490 1.340189 1.926506 19 1 0 3.297964 1.984343 1.169142 20 6 0 4.519209 -0.861685 3.037809 21 1 0 4.298062 -1.905646 2.899236 22 6 0 4.668975 1.845022 3.209922 23 1 0 4.548784 2.913896 3.220050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296240 0.000000 3 O 1.394202 1.395667 0.000000 4 O 3.421516 1.191754 2.271679 0.000000 5 O 1.192299 3.422532 2.270558 4.480950 0.000000 6 C 4.297569 3.843362 4.515165 4.504121 5.241687 7 C 3.876493 4.300911 4.537641 5.240001 4.545048 8 H 4.625955 3.979992 4.846848 4.569309 5.631196 9 H 5.280246 4.747467 5.429282 5.278156 6.184171 10 H 4.052506 4.648141 4.899014 5.641157 4.657578 11 H 4.774422 5.275774 5.443285 6.174267 5.314915 12 C 2.838195 3.390412 3.106418 4.271179 3.390715 13 H 2.961197 3.841565 3.193057 4.683128 3.194942 14 C 3.342458 2.864487 3.083406 3.446551 4.199263 15 H 3.774137 2.995954 3.153052 3.278078 4.581386 16 C 1.480461 2.312501 2.297635 3.478565 2.438263 17 H 2.217165 3.315605 3.280819 4.450628 2.820649 18 C 2.307599 1.478227 2.293484 2.437664 3.474557 19 H 3.319036 2.222418 3.286267 2.826684 4.455990 20 C 2.776627 3.741942 3.538545 4.794678 3.268593 21 H 2.905626 4.427657 3.958078 5.553140 3.005515 22 C 3.713587 2.759290 3.501061 3.257995 4.758378 23 H 4.379791 2.853629 3.882820 2.949344 5.496991 6 7 8 9 10 6 C 0.000000 7 C 1.561401 0.000000 8 H 1.081718 2.194195 0.000000 9 H 1.084801 2.170461 1.737965 0.000000 10 H 2.198504 1.081766 2.340181 2.878073 0.000000 11 H 2.168527 1.085046 2.888488 2.260733 1.739767 12 C 2.911220 2.502116 3.821187 3.456243 3.369896 13 H 3.982445 3.462109 4.886177 4.480237 4.262061 14 C 2.504706 2.901148 3.367735 2.956240 3.824508 15 H 3.463406 3.972298 4.260673 3.800317 4.890761 16 C 3.145127 2.788805 3.291195 4.202722 2.792351 17 H 3.413180 2.735388 3.411297 4.449206 2.347388 18 C 2.769258 3.135973 2.740560 3.801458 3.299887 19 H 2.685177 3.362195 2.256694 3.659523 3.368161 20 C 2.559984 1.518758 3.309423 3.261699 2.155314 21 H 3.529221 2.213406 4.179344 4.203101 2.491551 22 C 1.515580 2.555828 2.152763 2.104978 3.322491 23 H 2.220285 3.532258 2.508922 2.586028 4.203628 11 12 13 14 15 11 H 0.000000 12 C 2.932973 0.000000 13 H 3.778504 1.072125 0.000000 14 C 3.421228 1.395515 2.138940 0.000000 15 H 4.442179 2.137393 2.452285 1.072222 0.000000 16 C 3.816720 2.765044 3.368272 3.093890 3.838407 17 H 3.711275 3.397302 4.010211 3.912843 4.765429 18 C 4.189691 3.108103 3.856563 2.786018 3.397000 19 H 4.397100 3.916679 4.777051 3.424151 4.058559 20 C 2.102286 1.367664 2.120022 2.376528 3.336585 21 H 2.580151 2.117322 2.439199 3.350041 4.218253 22 C 3.239072 2.384734 3.344717 1.372241 2.122060 23 H 4.188440 3.350909 4.216471 2.114017 2.429166 16 17 18 19 20 16 C 0.000000 17 H 1.062650 0.000000 18 C 1.370899 2.182218 0.000000 19 H 2.181927 2.646774 1.066360 0.000000 20 C 2.220925 2.444928 2.943602 3.617075 0.000000 21 H 2.600123 2.528973 3.660800 4.373264 1.076087 22 C 2.949630 3.651199 2.233216 2.462491 2.716306 23 H 3.666383 4.415243 2.612904 2.575818 3.780092 21 22 23 21 H 0.000000 22 C 3.781747 0.000000 23 H 4.836710 1.075658 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 -1.449775 -1.148502 -0.223071 2 6 0 -1.460371 1.147707 -0.217685 3 8 0 -1.994624 -0.005138 0.359731 4 8 0 -1.886622 2.236956 0.010628 5 8 0 -1.861393 -2.243920 0.005417 6 6 0 2.358197 0.823042 -0.508476 7 6 0 2.391586 -0.737621 -0.542942 8 1 0 2.303391 1.230470 -1.509032 9 1 0 3.284821 1.184479 -0.075434 10 1 0 2.375922 -1.108049 -1.559188 11 1 0 3.322502 -1.075808 -0.099826 12 6 0 0.832734 -0.742635 1.414235 13 1 0 0.302195 -1.301962 2.159309 14 6 0 0.811935 0.652143 1.454536 15 1 0 0.265045 1.148977 2.231535 16 6 0 -0.342905 -0.680427 -1.087658 17 1 0 0.054814 -1.312982 -1.843249 18 6 0 -0.348626 0.690426 -1.077958 19 1 0 0.070349 1.333628 -1.818144 20 6 0 1.273539 -1.359156 0.275772 21 1 0 1.135108 -2.419748 0.157685 22 6 0 1.231131 1.355707 0.353483 23 1 0 1.042290 2.413713 0.308728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362285 0.8951552 0.6726614 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7937289804 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610193997 A.U. after 14 cycles Convg = 0.4751D-08 -V/T = 2.0019 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 -0.000696315 -0.000607988 0.000636301 2 6 -0.000466104 -0.001509006 -0.000168016 3 8 -0.000997565 -0.000012059 0.000250510 4 8 0.000351127 -0.000228895 0.000398873 5 8 0.000470818 0.001103480 -0.000053457 6 6 0.001078497 -0.000797197 -0.001028039 7 6 -0.000054518 0.000750882 0.001372052 8 1 0.000015314 0.000329558 0.000314520 9 1 0.000255514 -0.000350535 0.000081582 10 1 -0.000469451 0.000282749 0.000057312 11 1 0.000123847 0.000040706 -0.000396634 12 6 -0.000449385 0.001719608 0.002499684 13 1 -0.000143947 0.000066448 -0.000051532 14 6 0.000106056 0.001332045 -0.000239903 15 1 -0.000093073 0.000047800 -0.000105530 16 6 -0.000116801 0.001540470 0.001378639 17 1 0.000624413 -0.000968853 -0.001803622 18 6 0.002422478 0.000747056 -0.001268128 19 1 -0.001466160 -0.000321164 0.000795798 20 6 0.000608520 -0.004168095 -0.004851282 21 1 0.000004988 0.001323057 0.001336343 22 6 -0.001888797 0.000818619 0.001101616 23 1 0.000780543 -0.001138684 -0.000257087 ------------------------------------------------------------------- Cartesian Forces: Max 0.004851282 RMS 0.001180335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002822288 RMS 0.000336231 Search for a saddle point. Step number 32 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 17 18 22 23 24 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02939 0.00067 0.00290 0.00630 0.00738 Eigenvalues --- 0.00814 0.00877 0.00963 0.01162 0.01253 Eigenvalues --- 0.01325 0.01403 0.01557 0.01925 0.02020 Eigenvalues --- 0.02284 0.02411 0.02618 0.02839 0.02978 Eigenvalues --- 0.03093 0.03291 0.03412 0.03594 0.03728 Eigenvalues --- 0.03989 0.04313 0.04534 0.05359 0.05975 Eigenvalues --- 0.07105 0.07876 0.09170 0.09784 0.11462 Eigenvalues --- 0.12204 0.12900 0.13050 0.13484 0.16907 Eigenvalues --- 0.19006 0.19795 0.21126 0.24787 0.24870 Eigenvalues --- 0.26503 0.26922 0.27033 0.28136 0.28558 Eigenvalues --- 0.28717 0.30460 0.33044 0.35634 0.37940 Eigenvalues --- 0.39630 0.40411 0.40460 0.40589 0.40768 Eigenvalues --- 0.52982 0.63609 0.67290 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R25 1 0.35789 0.33558 0.25684 0.23247 0.23141 R24 R27 R30 D76 D97 1 0.23004 0.22284 0.17279 -0.12447 -0.11899 RFO step: Lambda0=8.735744250D-06 Lambda=-3.53029265D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01423180 RMS(Int)= 0.00014692 Iteration 2 RMS(Cart)= 0.00012080 RMS(Int)= 0.00008896 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63466 -0.00033 0.00000 -0.00041 -0.00036 2.63430 R2 2.25312 -0.00119 0.00000 -0.00162 -0.00162 2.25150 R3 2.79767 0.00084 0.00000 0.00125 0.00125 2.79892 R4 2.63743 -0.00011 0.00000 -0.00244 -0.00242 2.63501 R5 2.25209 -0.00021 0.00000 -0.00014 -0.00014 2.25195 R6 2.79344 0.00039 0.00000 0.00517 0.00514 2.79858 R7 2.95062 -0.00027 0.00000 -0.00318 -0.00311 2.94751 R8 2.04415 -0.00007 0.00000 -0.00031 -0.00024 2.04391 R9 2.04998 0.00017 0.00000 0.00032 0.00032 2.05029 R10 2.86403 0.00108 0.00000 0.00425 0.00430 2.86833 R11 2.04424 -0.00008 0.00000 -0.00006 -0.00006 2.04418 R12 2.05044 -0.00003 0.00000 -0.00005 -0.00005 2.05039 R13 2.87004 -0.00022 0.00000 -0.00243 -0.00235 2.86769 R14 6.21946 0.00001 0.00000 -0.00140 -0.00156 6.21790 R15 2.02602 -0.00001 0.00000 0.00011 0.00011 2.02613 R16 2.63714 0.00014 0.00000 0.00124 0.00136 2.63850 R17 2.58451 0.00282 0.00000 0.00800 0.00805 2.59256 R18 2.02621 -0.00002 0.00000 -0.00008 -0.00008 2.02612 R19 2.59316 -0.00065 0.00000 -0.00297 -0.00290 2.59026 R20 2.00812 0.00179 0.00000 0.00644 0.00648 2.01459 R21 2.59062 -0.00055 0.00000 -0.00167 -0.00143 2.58920 R22 4.19694 -0.00006 0.00000 0.01585 0.01576 4.21270 R23 4.91352 -0.00020 0.00000 0.02720 0.02723 4.94074 R24 5.57399 0.00003 0.00000 0.00226 0.00202 5.57601 R25 4.62024 0.00033 0.00000 0.02490 0.02503 4.64528 R26 2.01513 -0.00093 0.00000 -0.00301 -0.00281 2.01232 R27 5.56260 -0.00009 0.00000 0.01388 0.01372 5.57632 R28 4.22017 0.00012 0.00000 0.00071 0.00056 4.22073 R29 4.93767 -0.00006 0.00000 0.00607 0.00607 4.94374 R30 4.65343 -0.00013 0.00000 0.00447 0.00454 4.65797 R31 2.03351 -0.00126 0.00000 -0.00500 -0.00489 2.02862 R32 2.03270 -0.00117 0.00000 -0.00409 -0.00394 2.02876 A1 2.13936 -0.00034 0.00000 -0.00068 -0.00067 2.13869 A2 1.85148 0.00038 0.00000 0.00008 0.00007 1.85156 A3 2.29229 -0.00005 0.00000 0.00059 0.00060 2.29288 A4 2.13981 -0.00054 0.00000 -0.00166 -0.00163 2.13818 A5 1.84745 0.00080 0.00000 0.00449 0.00444 1.85188 A6 2.29591 -0.00026 0.00000 -0.00286 -0.00283 2.29308 A7 1.93357 -0.00069 0.00000 -0.00113 -0.00108 1.93249 A8 1.93600 0.00017 0.00000 0.00153 0.00157 1.93757 A9 1.90030 -0.00006 0.00000 -0.00147 -0.00141 1.89889 A10 1.96032 -0.00017 0.00000 0.00257 0.00249 1.96282 A11 1.86191 -0.00002 0.00000 0.00200 0.00196 1.86388 A12 1.93479 -0.00011 0.00000 -0.00410 -0.00411 1.93067 A13 1.86616 0.00020 0.00000 -0.00060 -0.00057 1.86559 A14 1.94195 -0.00012 0.00000 -0.00403 -0.00409 1.93787 A15 1.89744 -0.00028 0.00000 0.00155 0.00156 1.89900 A16 1.96211 0.00048 0.00000 0.00174 0.00176 1.96387 A17 1.86434 0.00011 0.00000 -0.00085 -0.00083 1.86351 A18 1.93438 -0.00040 0.00000 -0.00363 -0.00364 1.93073 A19 1.85864 0.00021 0.00000 0.00567 0.00565 1.86430 A20 1.26990 0.00002 0.00000 -0.00138 -0.00140 1.26851 A21 2.08746 0.00016 0.00000 -0.00161 -0.00160 2.08586 A22 2.09764 0.00022 0.00000 -0.00287 -0.00287 2.09477 A23 2.07075 -0.00039 0.00000 0.00401 0.00398 2.07473 A24 2.08478 -0.00005 0.00000 0.00083 0.00082 2.08560 A25 2.07683 0.00027 0.00000 -0.00181 -0.00183 2.07501 A26 2.09404 -0.00022 0.00000 0.00062 0.00064 2.09467 A27 2.10235 0.00004 0.00000 -0.00006 -0.00004 2.10231 A28 1.88484 0.00000 0.00000 0.00359 0.00352 1.88836 A29 1.65993 0.00003 0.00000 -0.01064 -0.01063 1.64930 A30 1.50454 0.00007 0.00000 -0.02094 -0.02075 1.48379 A31 1.90911 -0.00011 0.00000 0.01341 0.01339 1.92250 A32 1.52442 -0.00008 0.00000 -0.01798 -0.01798 1.50644 A33 0.95657 0.00004 0.00000 0.01498 0.01500 0.97157 A34 1.23537 0.00006 0.00000 0.00041 0.00049 1.23585 A35 1.56345 -0.00012 0.00000 0.00029 0.00032 1.56377 A36 0.69615 0.00014 0.00000 -0.00032 -0.00029 0.69586 A37 2.21659 -0.00004 0.00000 -0.00165 -0.00161 2.21498 A38 1.29700 0.00003 0.00000 0.01757 0.01763 1.31463 A39 2.16348 0.00008 0.00000 -0.01425 -0.01429 2.14919 A40 2.30218 -0.00009 0.00000 -0.00384 -0.00423 2.29795 A41 1.07313 0.00022 0.00000 0.00058 0.00064 1.07377 A42 1.49514 -0.00006 0.00000 -0.00372 -0.00366 1.49149 A43 1.89293 -0.00047 0.00000 -0.00522 -0.00520 1.88773 A44 2.10931 0.00005 0.00000 -0.00590 -0.00591 2.10340 A45 1.94144 -0.00029 0.00000 -0.01547 -0.01552 1.92591 A46 1.63768 -0.00012 0.00000 0.00924 0.00935 1.64703 A47 1.45804 0.00022 0.00000 0.02141 0.02152 1.47955 A48 2.21006 0.00036 0.00000 0.00558 0.00546 2.21552 A49 2.29300 -0.00010 0.00000 0.00103 0.00067 2.29367 A50 2.12079 0.00033 0.00000 0.02483 0.02484 2.14563 A51 1.32988 0.00003 0.00000 -0.00980 -0.00951 1.32038 A52 1.07335 0.00023 0.00000 -0.00030 -0.00024 1.07311 A53 1.49251 -0.00004 0.00000 -0.00183 -0.00176 1.49075 A54 2.09615 -0.00039 0.00000 -0.00073 -0.00079 2.09536 A55 1.65068 0.00000 0.00000 -0.00949 -0.00953 1.64114 A56 1.46260 -0.00004 0.00000 -0.01753 -0.01752 1.44508 A57 1.44328 -0.00009 0.00000 0.00132 0.00129 1.44457 A58 2.02516 0.00041 0.00000 0.01002 0.01001 2.03517 A59 1.70992 -0.00033 0.00000 -0.00170 -0.00171 1.70821 A60 2.15589 0.00007 0.00000 -0.00110 -0.00130 2.15460 A61 1.46191 -0.00028 0.00000 -0.01061 -0.01058 1.45133 A62 2.08768 0.00000 0.00000 -0.00822 -0.00816 2.07953 A63 0.81422 0.00022 0.00000 -0.00232 -0.00224 0.81199 A64 1.42971 0.00010 0.00000 0.02033 0.02045 1.45015 A65 2.17111 0.00018 0.00000 0.00720 0.00705 2.17815 A66 2.09822 0.00025 0.00000 -0.00075 -0.00071 2.09751 A67 1.44684 -0.00014 0.00000 -0.00289 -0.00288 1.44395 A68 1.62764 -0.00022 0.00000 0.00896 0.00894 1.63658 A69 1.41602 0.00006 0.00000 0.02230 0.02233 1.43835 A70 2.04046 -0.00010 0.00000 -0.00535 -0.00535 2.03511 A71 1.44555 0.00026 0.00000 0.00393 0.00396 1.44951 A72 1.71679 0.00012 0.00000 -0.00693 -0.00698 1.70980 A73 2.16398 -0.00010 0.00000 -0.00898 -0.00930 2.15468 A74 2.07608 -0.00021 0.00000 0.00359 0.00355 2.07963 A75 0.81122 -0.00021 0.00000 -0.00014 -0.00006 0.81116 A76 2.17118 0.00014 0.00000 0.00497 0.00485 2.17603 A77 1.45994 0.00017 0.00000 -0.00891 -0.00865 1.45129 A78 3.62677 -0.00003 0.00000 -0.01804 -0.01802 3.60875 A79 3.38363 0.00002 0.00000 0.00952 0.00952 3.39315 D1 -2.99401 -0.00016 0.00000 -0.00832 -0.00842 -3.00243 D2 0.15705 -0.00016 0.00000 -0.00803 -0.00810 0.14895 D3 -2.84141 0.00000 0.00000 -0.00336 -0.00338 -2.84478 D4 -0.08946 -0.00001 0.00000 0.00065 0.00069 -0.08877 D5 1.83917 0.00021 0.00000 -0.00213 -0.00227 1.83690 D6 2.23216 -0.00008 0.00000 -0.01071 -0.01090 2.22125 D7 0.76519 -0.00005 0.00000 0.00220 0.00225 0.76745 D8 0.31082 0.00000 0.00000 -0.00303 -0.00301 0.30780 D9 3.06276 -0.00001 0.00000 0.00098 0.00105 3.06382 D10 -1.29180 0.00021 0.00000 -0.00180 -0.00191 -1.29370 D11 -0.89881 -0.00008 0.00000 -0.01038 -0.01054 -0.90935 D12 -2.36577 -0.00005 0.00000 0.00252 0.00262 -2.36315 D13 2.98691 0.00021 0.00000 0.01405 0.01416 3.00107 D14 -0.16057 0.00017 0.00000 0.01135 0.01144 -0.14912 D15 0.09997 -0.00012 0.00000 -0.01078 -0.01084 0.08913 D16 2.87076 -0.00019 0.00000 -0.02319 -0.02317 2.84759 D17 -0.75438 0.00008 0.00000 -0.00926 -0.00937 -0.76374 D18 -1.81645 -0.00016 0.00000 -0.01488 -0.01479 -1.83124 D19 -2.19638 -0.00002 0.00000 -0.01853 -0.01831 -2.21469 D20 -3.04825 -0.00018 0.00000 -0.01382 -0.01389 -3.06214 D21 -0.27746 -0.00025 0.00000 -0.02623 -0.02622 -0.30367 D22 2.38060 0.00002 0.00000 -0.01230 -0.01241 2.36818 D23 1.31852 -0.00022 0.00000 -0.01791 -0.01784 1.30069 D24 0.93860 -0.00008 0.00000 -0.02156 -0.02136 0.91724 D25 0.02222 0.00001 0.00000 -0.01651 -0.01651 0.00572 D26 2.07064 -0.00011 0.00000 -0.01895 -0.01895 2.05170 D27 -2.15921 0.00026 0.00000 -0.00990 -0.00987 -2.16908 D28 -2.02152 -0.00003 0.00000 -0.01895 -0.01895 -2.04047 D29 0.02690 -0.00014 0.00000 -0.02139 -0.02139 0.00551 D30 2.08023 0.00023 0.00000 -0.01234 -0.01232 2.06792 D31 2.19826 -0.00013 0.00000 -0.01881 -0.01885 2.17942 D32 -2.03650 -0.00024 0.00000 -0.02125 -0.02128 -2.05779 D33 0.01683 0.00012 0.00000 -0.01220 -0.01221 0.00462 D34 1.03626 -0.00013 0.00000 -0.00205 -0.00208 1.03418 D35 3.10338 -0.00013 0.00000 -0.00178 -0.00173 3.10164 D36 -1.15416 0.00004 0.00000 -0.00349 -0.00343 -1.15760 D37 0.55507 0.00016 0.00000 0.00664 0.00665 0.56172 D38 -0.79570 0.00000 0.00000 0.00359 0.00357 -0.79213 D39 -1.21888 0.00011 0.00000 0.00945 0.00953 -1.20935 D40 -1.61478 0.00019 0.00000 0.00400 0.00423 -1.61055 D41 -2.97937 -0.00006 0.00000 0.00056 0.00065 -2.97872 D42 2.73178 0.00017 0.00000 0.00745 0.00744 2.73921 D43 1.38100 0.00001 0.00000 0.00439 0.00436 1.38536 D44 0.95782 0.00012 0.00000 0.01026 0.01032 0.96814 D45 0.56192 0.00021 0.00000 0.00481 0.00502 0.56694 D46 -0.80267 -0.00005 0.00000 0.00136 0.00143 -0.80123 D47 -1.52839 0.00021 0.00000 0.00734 0.00730 -1.52109 D48 -2.87917 0.00005 0.00000 0.00429 0.00422 -2.87495 D49 2.98084 0.00015 0.00000 0.01016 0.01018 2.99102 D50 2.58494 0.00024 0.00000 0.00471 0.00488 2.58982 D51 1.22035 -0.00002 0.00000 0.00126 0.00130 1.22164 D52 -0.58419 0.00020 0.00000 0.01570 0.01565 -0.56854 D53 1.19533 -0.00027 0.00000 0.00777 0.00770 1.20302 D54 1.60430 0.00014 0.00000 0.00307 0.00295 1.60725 D55 0.78426 -0.00008 0.00000 0.00415 0.00413 0.78839 D56 2.96303 0.00015 0.00000 0.01478 0.01469 2.97773 D57 -2.76977 0.00030 0.00000 0.02251 0.02252 -2.74726 D58 -0.99026 -0.00017 0.00000 0.01458 0.01457 -0.97569 D59 -0.58129 0.00025 0.00000 0.00988 0.00982 -0.57146 D60 -1.40132 0.00002 0.00000 0.01097 0.01100 -1.39032 D61 0.77745 0.00025 0.00000 0.02160 0.02156 0.79901 D62 1.49200 0.00026 0.00000 0.02217 0.02219 1.51419 D63 -3.01167 -0.00021 0.00000 0.01424 0.01424 -2.99743 D64 -2.60270 0.00021 0.00000 0.00955 0.00949 -2.59320 D65 2.86045 -0.00002 0.00000 0.01063 0.01067 2.87112 D66 -1.24396 0.00021 0.00000 0.02126 0.02124 -1.22273 D67 -2.00434 0.00011 0.00000 -0.00696 -0.00707 -2.01141 D68 1.82926 0.00012 0.00000 -0.01147 -0.01150 1.81777 D69 -0.43625 -0.00008 0.00000 0.00390 0.00388 -0.43237 D70 -0.70730 0.00015 0.00000 0.01052 0.01043 -0.69686 D71 0.75420 0.00022 0.00000 0.00430 0.00430 0.75850 D72 0.00035 0.00002 0.00000 -0.00069 -0.00072 -0.00038 D73 -2.89137 0.00007 0.00000 0.00083 0.00085 -2.89052 D74 2.89343 0.00000 0.00000 -0.00320 -0.00327 2.89016 D75 0.00172 0.00005 0.00000 -0.00169 -0.00170 0.00001 D76 -2.78293 -0.00024 0.00000 -0.00952 -0.00954 -2.79247 D77 1.75426 0.00006 0.00000 0.00291 0.00294 1.75721 D78 1.69295 0.00009 0.00000 0.01677 0.01679 1.70974 D79 2.14231 -0.00006 0.00000 -0.00471 -0.00472 2.13759 D80 -0.06142 -0.00010 0.00000 -0.00430 -0.00432 -0.06575 D81 0.60866 -0.00021 0.00000 -0.00719 -0.00717 0.60149 D82 -1.13734 0.00009 0.00000 0.00525 0.00532 -1.13202 D83 -1.19864 0.00012 0.00000 0.01911 0.01916 -1.17949 D84 -0.74929 -0.00003 0.00000 -0.00238 -0.00235 -0.75164 D85 -2.95302 -0.00007 0.00000 -0.00197 -0.00195 -2.95497 D86 -0.60246 -0.00002 0.00000 0.00291 0.00289 -0.59956 D87 0.74904 -0.00009 0.00000 0.00214 0.00213 0.75117 D88 1.12103 -0.00015 0.00000 0.00908 0.00902 1.13004 D89 1.14681 0.00018 0.00000 0.02717 0.02693 1.17374 D90 2.93990 0.00017 0.00000 0.01113 0.01105 2.95095 D91 2.79036 0.00000 0.00000 0.00441 0.00445 2.79481 D92 -2.14133 -0.00006 0.00000 0.00363 0.00369 -2.13764 D93 -1.76934 -0.00013 0.00000 0.01057 0.01057 -1.75877 D94 -1.74355 0.00020 0.00000 0.02866 0.02848 -1.71507 D95 0.04954 0.00020 0.00000 0.01262 0.01260 0.06214 D96 -0.00654 0.00008 0.00000 0.00632 0.00632 -0.00023 D97 -2.75009 0.00026 0.00000 0.02297 0.02298 -2.72710 D98 1.70062 -0.00009 0.00000 0.03209 0.03213 1.73275 D99 -2.64642 0.00007 0.00000 0.00130 0.00137 -2.64505 D100 0.89322 0.00025 0.00000 0.01794 0.01803 0.91125 D101 -0.93926 -0.00010 0.00000 0.02706 0.02718 -0.91208 D102 2.71258 0.00011 0.00000 0.01126 0.01130 2.72387 D103 -0.03096 0.00028 0.00000 0.02791 0.02796 -0.00300 D104 -1.86345 -0.00006 0.00000 0.03703 0.03711 -1.82634 D105 -1.77659 0.00003 0.00000 0.03488 0.03471 -1.74188 D106 1.76306 0.00021 0.00000 0.05153 0.05137 1.81443 D107 -0.06943 -0.00014 0.00000 0.06065 0.06052 -0.00891 D108 -3.03760 0.00032 0.00000 -0.02331 -0.02328 -3.06088 D109 -0.92084 -0.00014 0.00000 -0.02638 -0.02637 -0.94721 D110 -0.38525 0.00030 0.00000 -0.00276 -0.00271 -0.38796 D111 1.73151 -0.00016 0.00000 -0.00583 -0.00580 1.72571 D112 -1.12980 0.00016 0.00000 -0.00226 -0.00223 -1.13203 D113 0.98696 -0.00031 0.00000 -0.00533 -0.00531 0.98164 D114 2.63399 0.00001 0.00000 -0.02166 -0.02168 2.61231 D115 0.50825 -0.00022 0.00000 -0.02065 -0.02070 0.48755 D116 -2.17446 0.00022 0.00000 0.01183 0.01186 -2.16261 D117 -1.59201 -0.00018 0.00000 -0.02920 -0.02927 -1.62128 D118 -0.48969 0.00008 0.00000 -0.00153 -0.00153 -0.49122 D119 -2.61543 -0.00014 0.00000 -0.00052 -0.00055 -2.61597 D120 0.98505 0.00030 0.00000 0.03197 0.03201 1.01706 D121 1.56749 -0.00011 0.00000 -0.00906 -0.00911 1.55838 D122 -0.02279 -0.00003 0.00000 -0.02087 -0.02079 -0.04358 D123 -2.14853 -0.00025 0.00000 -0.01986 -0.01981 -2.16834 D124 1.45194 0.00019 0.00000 0.01263 0.01275 1.46469 D125 2.03439 -0.00022 0.00000 -0.02840 -0.02837 2.00602 D126 1.14704 -0.00018 0.00000 -0.00135 -0.00132 1.14572 D127 -0.97870 -0.00040 0.00000 -0.00034 -0.00034 -0.97904 D128 2.62178 0.00004 0.00000 0.03214 0.03221 2.65399 D129 -3.07896 -0.00037 0.00000 -0.00889 -0.00891 -3.08787 D130 1.16040 -0.00006 0.00000 0.00348 0.00343 1.16384 D131 -0.96534 -0.00028 0.00000 0.00449 0.00441 -0.96092 D132 2.63514 0.00016 0.00000 0.03698 0.03697 2.67211 D133 -3.06560 -0.00025 0.00000 -0.00405 -0.00415 -3.06975 D134 -2.58881 -0.00006 0.00000 -0.01778 -0.01779 -2.60660 D135 -0.46806 -0.00039 0.00000 -0.01650 -0.01654 -0.48460 D136 2.15226 -0.00006 0.00000 0.00740 0.00740 2.15967 D137 1.65853 -0.00053 0.00000 -0.03245 -0.03252 1.62601 D138 0.06558 0.00013 0.00000 -0.01366 -0.01379 0.05178 D139 2.18633 -0.00020 0.00000 -0.01238 -0.01255 2.17378 D140 -1.47653 0.00012 0.00000 0.01152 0.01140 -1.46514 D141 -1.97027 -0.00035 0.00000 -0.02833 -0.02852 -1.99879 D142 -1.14779 0.00008 0.00000 0.00270 0.00274 -1.14505 D143 0.97296 -0.00025 0.00000 0.00397 0.00398 0.97694 D144 -2.68990 0.00007 0.00000 0.02788 0.02793 -2.66197 D145 3.09955 -0.00040 0.00000 -0.01198 -0.01199 3.08756 D146 -1.17017 0.00021 0.00000 0.00680 0.00679 -1.16339 D147 0.95058 -0.00012 0.00000 0.00807 0.00803 0.95861 D148 -2.71228 0.00021 0.00000 0.03198 0.03198 -2.68031 D149 3.07717 -0.00027 0.00000 -0.00788 -0.00794 3.06922 D150 3.09770 -0.00048 0.00000 -0.02960 -0.02965 3.06805 D151 0.98249 -0.00070 0.00000 -0.02961 -0.02965 0.95284 D152 1.14066 -0.00018 0.00000 -0.00672 -0.00670 1.13396 D153 -0.97455 -0.00041 0.00000 -0.00673 -0.00670 -0.98125 Item Value Threshold Converged? Maximum Force 0.002822 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.081556 0.001800 NO RMS Displacement 0.014248 0.001200 NO Predicted change in Energy=-1.808563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783907 -0.470119 2.809488 2 6 0 1.918207 1.816965 2.929677 3 8 0 1.366595 0.668687 3.496685 4 8 0 1.593064 2.914495 3.261060 5 8 0 1.332402 -1.551086 3.026706 6 6 0 5.674410 1.266221 2.218192 7 6 0 5.585111 -0.288623 2.132643 8 1 0 5.555180 1.715880 1.241758 9 1 0 6.662965 1.540748 2.571110 10 1 0 5.427154 -0.612881 1.112810 11 1 0 6.531762 -0.711448 2.452542 12 6 0 4.234108 -0.246847 4.240600 13 1 0 3.737742 -0.791560 5.019373 14 6 0 4.316117 1.144752 4.319328 15 1 0 3.881410 1.652610 5.157586 16 6 0 2.828098 -0.017768 1.861452 17 1 0 3.115778 -0.633715 1.040252 18 6 0 2.908490 1.348126 1.933318 19 1 0 3.273142 2.008182 1.181449 20 6 0 4.517471 -0.860690 3.046831 21 1 0 4.291482 -1.903435 2.928472 22 6 0 4.676934 1.851146 3.201450 23 1 0 4.571821 2.919563 3.201374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294174 0.000000 3 O 1.394012 1.394387 0.000000 4 O 3.419935 1.191682 2.269463 0.000000 5 O 1.191441 3.419993 2.269239 4.479318 0.000000 6 C 4.301223 3.862460 4.533085 4.523469 5.238697 7 C 3.865256 4.302901 4.535739 5.241158 4.525339 8 H 4.632372 4.010844 4.870888 4.605717 5.629473 9 H 5.282576 4.766298 5.446899 5.297840 6.179151 10 H 4.021486 4.638736 4.879900 5.635390 4.616300 11 H 4.767366 5.282559 5.447381 6.179961 5.297925 12 C 2.846299 3.367676 3.100684 4.234230 3.405067 13 H 2.967219 3.805515 3.173836 4.628840 3.214540 14 C 3.361474 2.851837 3.098879 3.415690 4.223857 15 H 3.797244 2.974014 3.170330 3.228885 4.615384 16 C 1.481124 2.309817 2.298086 3.475972 2.438440 17 H 2.220550 3.318123 3.284807 4.454262 2.822765 18 C 2.310492 1.480946 2.298519 2.438597 3.476346 19 H 3.318178 2.220071 3.284735 2.822915 4.454193 20 C 2.771506 3.733596 3.531201 4.780175 3.259098 21 H 2.890758 4.412915 3.936196 5.532136 2.981603 22 C 3.729814 2.772293 3.527565 3.262594 4.774057 23 H 4.406357 2.886384 3.927738 2.979360 5.523681 6 7 8 9 10 6 C 0.000000 7 C 1.559754 0.000000 8 H 1.081588 2.193764 0.000000 9 H 1.084969 2.168092 1.739263 0.000000 10 H 2.194090 1.081736 2.335839 2.879581 0.000000 11 H 2.168213 1.085019 2.882990 2.259129 1.739183 12 C 2.907572 2.504084 3.819762 3.447033 3.367553 13 H 3.978914 3.463947 4.884742 4.471082 4.259962 14 C 2.504892 2.906286 3.366438 2.953096 3.821706 15 H 3.464705 3.977595 4.259016 3.799923 4.886920 16 C 3.142830 2.783528 3.290370 4.199856 2.769426 17 H 3.397631 2.722134 3.392917 4.433323 2.312609 18 C 2.781758 3.143721 2.760158 3.813131 3.295824 19 H 2.718719 3.394891 2.301473 3.693312 3.393295 20 C 2.559081 1.517516 3.312679 3.255205 2.151598 21 H 3.530397 2.216853 4.188242 4.196908 2.500382 22 C 1.517857 2.558466 2.151745 2.106654 3.316124 23 H 2.217180 3.530071 2.501188 2.582875 4.191880 11 12 13 14 15 11 H 0.000000 12 C 2.948257 0.000000 13 H 3.794942 1.072184 0.000000 14 C 3.440850 1.396235 2.138663 0.000000 15 H 4.464348 2.138504 2.452287 1.072179 0.000000 16 C 3.814146 2.773029 3.376192 3.099485 3.842412 17 H 3.697237 3.412120 4.030529 3.918686 4.771365 18 C 4.199946 3.102379 3.845731 2.777736 3.381596 19 H 4.430652 3.920079 4.773266 3.417542 4.038080 20 C 2.105427 1.371926 2.122186 2.383608 3.343132 21 H 2.581898 2.114061 2.432028 3.350601 4.216938 22 C 3.250868 2.382752 3.342278 1.370706 2.121025 23 H 4.193610 3.349656 4.215832 2.113093 2.430762 16 17 18 19 20 16 C 0.000000 17 H 1.066077 0.000000 18 C 1.370143 2.183628 0.000000 19 H 2.182874 2.650343 1.064872 0.000000 20 C 2.229265 2.458175 2.950864 3.641213 0.000000 21 H 2.614530 2.561220 3.670919 4.403391 1.073498 22 C 2.950700 3.644519 2.233514 2.464893 2.720917 23 H 3.669315 4.406393 2.616114 2.568518 3.783801 21 22 23 21 H 0.000000 22 C 3.784173 0.000000 23 H 4.838840 1.073575 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 -1.454064 -1.148317 -0.221706 2 6 0 -1.458588 1.145853 -0.221124 3 8 0 -2.001727 -0.002681 0.353492 4 8 0 -1.875845 2.237439 0.012203 5 8 0 -1.865496 -2.241867 0.011538 6 6 0 2.375414 0.787057 -0.521612 7 6 0 2.380873 -0.772682 -0.525623 8 1 0 2.332750 1.177365 -1.529418 9 1 0 3.305856 1.138820 -0.088372 10 1 0 2.346693 -1.158424 -1.535666 11 1 0 3.311374 -1.120302 -0.089051 12 6 0 0.819967 -0.703262 1.431209 13 1 0 0.276783 -1.235813 2.186800 14 6 0 0.816929 0.692956 1.437152 15 1 0 0.271087 1.216446 2.197140 16 6 0 -0.344311 -0.683496 -1.085487 17 1 0 0.059687 -1.322735 -1.836939 18 6 0 -0.346837 0.686645 -1.085034 19 1 0 0.056433 1.327604 -1.833698 20 6 0 1.257883 -1.360013 0.309118 21 1 0 1.102849 -2.419253 0.229291 22 6 0 1.251495 1.360867 0.321857 23 1 0 1.088458 2.419523 0.249549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365800 0.8943651 0.6722258 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5707352182 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610361130 A.U. after 12 cycles Convg = 0.5718D-08 -V/T = 2.0019 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 0.000333975 0.000652276 -0.000062986 2 6 0.000112693 -0.000223686 -0.000099327 3 8 -0.000116955 0.000050610 -0.000012916 4 8 0.000084614 0.000073521 0.000048540 5 8 -0.000152173 -0.000452371 0.000055376 6 6 -0.000154445 0.000048731 0.000054503 7 6 -0.000019361 -0.000219250 -0.000222243 8 1 0.000136574 0.000123679 0.000009452 9 1 -0.000022933 0.000023589 0.000015477 10 1 0.000052306 -0.000040840 0.000004225 11 1 -0.000008434 0.000024378 -0.000039833 12 6 0.000113792 -0.000311701 -0.000837943 13 1 0.000050980 -0.000018476 0.000018073 14 6 -0.000160786 -0.000134428 -0.000150970 15 1 0.000058109 -0.000006332 0.000050137 16 6 0.000255182 -0.000833924 -0.000824038 17 1 -0.000202086 0.000439936 0.000533822 18 6 -0.000197755 -0.000044800 0.000528858 19 1 0.000089631 0.000104691 -0.000046333 20 6 0.000006258 0.001014004 0.001285605 21 1 -0.000271375 -0.000326842 -0.000153251 22 6 0.000065006 -0.000283555 -0.000089083 23 1 -0.000052816 0.000340789 -0.000065146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285605 RMS 0.000326034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000817826 RMS 0.000088324 Search for a saddle point. Step number 33 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 17 18 22 23 24 25 26 27 28 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02922 0.00057 0.00285 0.00622 0.00742 Eigenvalues --- 0.00829 0.00851 0.01002 0.01202 0.01252 Eigenvalues --- 0.01336 0.01423 0.01578 0.01958 0.02029 Eigenvalues --- 0.02279 0.02398 0.02629 0.02869 0.02982 Eigenvalues --- 0.03098 0.03303 0.03424 0.03605 0.03746 Eigenvalues --- 0.03984 0.04328 0.04537 0.05384 0.05983 Eigenvalues --- 0.07104 0.07936 0.09192 0.09799 0.11479 Eigenvalues --- 0.12208 0.12932 0.13070 0.13508 0.16964 Eigenvalues --- 0.19028 0.19836 0.21151 0.24857 0.25089 Eigenvalues --- 0.26659 0.27093 0.27177 0.28306 0.28602 Eigenvalues --- 0.28756 0.30566 0.33051 0.35781 0.38080 Eigenvalues --- 0.39630 0.40414 0.40462 0.40590 0.40770 Eigenvalues --- 0.52999 0.63638 0.67315 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R24 1 0.35740 0.33557 0.25563 0.23252 0.22968 R25 R27 R30 D76 D97 1 0.22885 0.22344 0.17528 -0.12527 -0.11865 RFO step: Lambda0=1.444814625D-08 Lambda=-1.96611822D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400123 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63430 0.00003 0.00000 0.00028 0.00028 2.63459 R2 2.25150 0.00048 0.00000 0.00090 0.00090 2.25239 R3 2.79892 -0.00013 0.00000 -0.00101 -0.00101 2.79791 R4 2.63501 -0.00004 0.00000 -0.00113 -0.00112 2.63389 R5 2.25195 0.00006 0.00000 0.00014 0.00014 2.25209 R6 2.79858 -0.00018 0.00000 -0.00069 -0.00070 2.79789 R7 2.94751 0.00005 0.00000 0.00068 0.00069 2.94819 R8 2.04391 0.00001 0.00000 -0.00006 -0.00004 2.04386 R9 2.05029 -0.00001 0.00000 0.00001 0.00001 2.05030 R10 2.86833 -0.00011 0.00000 -0.00035 -0.00033 2.86800 R11 2.04418 0.00000 0.00000 -0.00016 -0.00016 2.04402 R12 2.05039 -0.00003 0.00000 -0.00006 -0.00006 2.05032 R13 2.86769 0.00007 0.00000 0.00050 0.00050 2.86819 R14 6.21790 0.00009 0.00000 -0.00156 -0.00157 6.21632 R15 2.02613 0.00000 0.00000 0.00002 0.00002 2.02615 R16 2.63850 -0.00002 0.00000 0.00013 0.00014 2.63864 R17 2.59256 -0.00082 0.00000 -0.00404 -0.00403 2.58853 R18 2.02612 0.00001 0.00000 0.00002 0.00002 2.02615 R19 2.59026 -0.00008 0.00000 0.00024 0.00024 2.59050 R20 2.01459 -0.00059 0.00000 -0.00290 -0.00289 2.01171 R21 2.58920 0.00008 0.00000 0.00035 0.00037 2.58956 R22 4.21270 -0.00002 0.00000 0.00467 0.00467 4.21737 R23 4.94074 0.00001 0.00000 -0.00066 -0.00065 4.94009 R24 5.57601 -0.00004 0.00000 -0.00060 -0.00062 5.57539 R25 4.64528 -0.00010 0.00000 0.00876 0.00877 4.65405 R26 2.01232 0.00014 0.00000 0.00070 0.00071 2.01302 R27 5.57632 -0.00010 0.00000 -0.00010 -0.00013 5.57619 R28 4.22073 -0.00011 0.00000 -0.00548 -0.00548 4.21525 R29 4.94374 0.00002 0.00000 -0.00455 -0.00454 4.93919 R30 4.65797 -0.00004 0.00000 -0.00864 -0.00863 4.64934 R31 2.02862 0.00037 0.00000 0.00150 0.00151 2.03012 R32 2.02876 0.00029 0.00000 0.00132 0.00133 2.03009 A1 2.13869 0.00002 0.00000 -0.00039 -0.00038 2.13831 A2 1.85156 0.00007 0.00000 0.00082 0.00082 1.85237 A3 2.29288 -0.00009 0.00000 -0.00043 -0.00043 2.29246 A4 2.13818 0.00003 0.00000 0.00028 0.00028 2.13846 A5 1.85188 0.00005 0.00000 0.00048 0.00047 1.85236 A6 2.29308 -0.00008 0.00000 -0.00077 -0.00077 2.29231 A7 1.93249 -0.00008 0.00000 -0.00036 -0.00035 1.93214 A8 1.93757 0.00002 0.00000 0.00091 0.00091 1.93847 A9 1.89889 0.00000 0.00000 -0.00017 -0.00017 1.89872 A10 1.96282 -0.00001 0.00000 0.00020 0.00020 1.96301 A11 1.86388 -0.00002 0.00000 -0.00068 -0.00068 1.86320 A12 1.93067 0.00000 0.00000 0.00032 0.00032 1.93100 A13 1.86559 0.00000 0.00000 -0.00071 -0.00070 1.86489 A14 1.93787 0.00003 0.00000 0.00055 0.00054 1.93841 A15 1.89900 0.00003 0.00000 -0.00043 -0.00042 1.89858 A16 1.96387 -0.00010 0.00000 -0.00087 -0.00087 1.96300 A17 1.86351 -0.00004 0.00000 -0.00028 -0.00028 1.86322 A18 1.93073 0.00007 0.00000 0.00039 0.00039 1.93113 A19 1.86430 0.00001 0.00000 0.00065 0.00065 1.86495 A20 1.26851 -0.00003 0.00000 -0.00082 -0.00083 1.26768 A21 2.08586 -0.00007 0.00000 -0.00040 -0.00040 2.08545 A22 2.09477 -0.00007 0.00000 0.00044 0.00043 2.09521 A23 2.07473 0.00014 0.00000 0.00018 0.00018 2.07491 A24 2.08560 0.00001 0.00000 -0.00010 -0.00010 2.08551 A25 2.07501 -0.00005 0.00000 0.00012 0.00012 2.07512 A26 2.09467 0.00005 0.00000 0.00020 0.00020 2.09487 A27 2.10231 0.00006 0.00000 0.00131 0.00132 2.10363 A28 1.88836 -0.00007 0.00000 -0.00073 -0.00073 1.88763 A29 1.64930 -0.00004 0.00000 -0.00386 -0.00386 1.64545 A30 1.48379 -0.00004 0.00000 -0.00593 -0.00593 1.47786 A31 1.92250 -0.00005 0.00000 0.00301 0.00300 1.92550 A32 1.50644 0.00002 0.00000 -0.00556 -0.00556 1.50088 A33 0.97157 -0.00001 0.00000 0.00412 0.00412 0.97569 A34 1.23585 -0.00001 0.00000 0.00062 0.00063 1.23648 A35 1.56377 0.00006 0.00000 0.00112 0.00113 1.56489 A36 0.69586 -0.00002 0.00000 0.00017 0.00018 0.69604 A37 2.21498 0.00002 0.00000 0.00054 0.00053 2.21551 A38 1.31463 0.00004 0.00000 0.00503 0.00505 1.31968 A39 2.14919 0.00001 0.00000 -0.00414 -0.00414 2.14505 A40 2.29795 0.00001 0.00000 -0.00199 -0.00204 2.29591 A41 1.07377 -0.00005 0.00000 -0.00051 -0.00050 1.07327 A42 1.49149 0.00003 0.00000 0.00010 0.00011 1.49159 A43 1.88773 0.00003 0.00000 0.00034 0.00034 1.88807 A44 2.10340 0.00003 0.00000 0.00028 0.00029 2.10369 A45 1.92591 -0.00004 0.00000 -0.00494 -0.00495 1.92096 A46 1.64703 0.00000 0.00000 0.00199 0.00200 1.64902 A47 1.47955 -0.00002 0.00000 0.00418 0.00419 1.48374 A48 2.21552 -0.00006 0.00000 -0.00126 -0.00126 2.21426 A49 2.29367 0.00007 0.00000 0.00310 0.00306 2.29673 A50 2.14563 -0.00001 0.00000 0.00421 0.00421 2.14983 A51 1.32038 -0.00003 0.00000 -0.00477 -0.00476 1.31561 A52 1.07311 -0.00004 0.00000 0.00017 0.00018 1.07329 A53 1.49075 0.00003 0.00000 0.00088 0.00089 1.49164 A54 2.09536 0.00008 0.00000 0.00177 0.00177 2.09713 A55 1.64114 0.00000 0.00000 -0.00306 -0.00307 1.63807 A56 1.44508 0.00001 0.00000 -0.00554 -0.00553 1.43955 A57 1.44457 0.00004 0.00000 0.00099 0.00099 1.44556 A58 2.03517 -0.00008 0.00000 -0.00038 -0.00038 2.03479 A59 1.70821 0.00005 0.00000 0.00126 0.00125 1.70946 A60 2.15460 -0.00008 0.00000 0.00003 0.00001 2.15461 A61 1.45133 0.00001 0.00000 -0.00222 -0.00222 1.44911 A62 2.07953 0.00002 0.00000 0.00065 0.00064 2.08017 A63 0.81199 -0.00007 0.00000 -0.00073 -0.00072 0.81127 A64 1.45015 -0.00002 0.00000 0.00028 0.00028 1.45044 A65 2.17815 -0.00007 0.00000 -0.00308 -0.00308 2.17507 A66 2.09751 -0.00004 0.00000 -0.00044 -0.00044 2.09707 A67 1.44395 0.00003 0.00000 -0.00094 -0.00094 1.44302 A68 1.63658 0.00006 0.00000 0.00286 0.00286 1.63943 A69 1.43835 0.00002 0.00000 0.00504 0.00504 1.44339 A70 2.03511 -0.00002 0.00000 -0.00007 -0.00007 2.03504 A71 1.44951 -0.00007 0.00000 0.00121 0.00122 1.45073 A72 1.70980 -0.00006 0.00000 -0.00229 -0.00229 1.70751 A73 2.15468 -0.00002 0.00000 -0.00155 -0.00157 2.15311 A74 2.07963 0.00007 0.00000 0.00037 0.00037 2.08000 A75 0.81116 0.00004 0.00000 0.00038 0.00038 0.81155 A76 2.17603 0.00000 0.00000 -0.00015 -0.00015 2.17588 A77 1.45129 -0.00003 0.00000 -0.00314 -0.00313 1.44816 A78 3.60875 0.00008 0.00000 -0.00425 -0.00424 3.60451 A79 3.39315 0.00000 0.00000 0.00220 0.00220 3.39536 D1 -3.00243 -0.00004 0.00000 -0.00225 -0.00226 -3.00469 D2 0.14895 -0.00004 0.00000 -0.00278 -0.00279 0.14616 D3 -2.84478 0.00002 0.00000 -0.00190 -0.00190 -2.84668 D4 -0.08877 0.00003 0.00000 0.00080 0.00081 -0.08796 D5 1.83690 -0.00007 0.00000 -0.00342 -0.00343 1.83347 D6 2.22125 0.00002 0.00000 -0.00363 -0.00364 2.21761 D7 0.76745 -0.00001 0.00000 -0.00109 -0.00109 0.76636 D8 0.30780 0.00001 0.00000 -0.00250 -0.00249 0.30531 D9 3.06382 0.00003 0.00000 0.00020 0.00021 3.06403 D10 -1.29370 -0.00008 0.00000 -0.00402 -0.00403 -1.29773 D11 -0.90935 0.00001 0.00000 -0.00423 -0.00424 -0.91358 D12 -2.36315 -0.00001 0.00000 -0.00169 -0.00168 -2.36484 D13 3.00107 0.00003 0.00000 0.00506 0.00507 3.00614 D14 -0.14912 0.00003 0.00000 0.00363 0.00364 -0.14549 D15 0.08913 0.00000 0.00000 -0.00297 -0.00298 0.08615 D16 2.84759 -0.00001 0.00000 -0.00478 -0.00478 2.84281 D17 -0.76374 -0.00004 0.00000 -0.00461 -0.00461 -0.76835 D18 -1.83124 0.00000 0.00000 -0.00613 -0.00612 -1.83735 D19 -2.21469 -0.00006 0.00000 -0.00784 -0.00782 -2.22251 D20 -3.06214 0.00000 0.00000 -0.00457 -0.00458 -3.06671 D21 -0.30367 -0.00001 0.00000 -0.00638 -0.00638 -0.31005 D22 2.36818 -0.00004 0.00000 -0.00621 -0.00621 2.36197 D23 1.30069 -0.00001 0.00000 -0.00773 -0.00772 1.29297 D24 0.91724 -0.00007 0.00000 -0.00944 -0.00943 0.90781 D25 0.00572 -0.00002 0.00000 -0.00304 -0.00304 0.00268 D26 2.05170 -0.00003 0.00000 -0.00332 -0.00332 2.04837 D27 -2.16908 -0.00005 0.00000 -0.00332 -0.00332 -2.17240 D28 -2.04047 -0.00001 0.00000 -0.00263 -0.00263 -2.04311 D29 0.00551 -0.00002 0.00000 -0.00292 -0.00292 0.00259 D30 2.06792 -0.00005 0.00000 -0.00292 -0.00291 2.06500 D31 2.17942 0.00000 0.00000 -0.00177 -0.00177 2.17764 D32 -2.05779 -0.00002 0.00000 -0.00205 -0.00206 -2.05984 D33 0.00462 -0.00004 0.00000 -0.00205 -0.00205 0.00257 D34 1.03418 0.00001 0.00000 0.00007 0.00007 1.03425 D35 3.10164 0.00001 0.00000 -0.00004 -0.00004 3.10160 D36 -1.15760 0.00000 0.00000 -0.00110 -0.00109 -1.15869 D37 0.56172 -0.00005 0.00000 0.00045 0.00045 0.56217 D38 -0.79213 0.00001 0.00000 -0.00052 -0.00052 -0.79265 D39 -1.20935 0.00000 0.00000 0.00147 0.00148 -1.20787 D40 -1.61055 -0.00003 0.00000 -0.00071 -0.00069 -1.61125 D41 -2.97872 -0.00001 0.00000 0.00015 0.00016 -2.97857 D42 2.73921 -0.00002 0.00000 0.00203 0.00203 2.74125 D43 1.38536 0.00003 0.00000 0.00107 0.00106 1.38642 D44 0.96814 0.00002 0.00000 0.00306 0.00307 0.97121 D45 0.56694 0.00000 0.00000 0.00088 0.00089 0.56783 D46 -0.80123 0.00002 0.00000 0.00174 0.00174 -0.79949 D47 -1.52109 -0.00004 0.00000 0.00100 0.00100 -1.52010 D48 -2.87495 0.00001 0.00000 0.00003 0.00003 -2.87492 D49 2.99102 0.00000 0.00000 0.00202 0.00203 2.99305 D50 2.58982 -0.00002 0.00000 -0.00016 -0.00015 2.58967 D51 1.22164 0.00000 0.00000 0.00070 0.00070 1.22235 D52 -0.56854 0.00001 0.00000 0.00212 0.00212 -0.56642 D53 1.20302 0.00008 0.00000 0.00207 0.00206 1.20509 D54 1.60725 -0.00006 0.00000 -0.00083 -0.00084 1.60641 D55 0.78839 0.00002 0.00000 -0.00035 -0.00035 0.78804 D56 2.97773 -0.00005 0.00000 -0.00340 -0.00340 2.97432 D57 -2.74726 -0.00001 0.00000 0.00175 0.00175 -2.74550 D58 -0.97569 0.00006 0.00000 0.00170 0.00170 -0.97399 D59 -0.57146 -0.00007 0.00000 -0.00120 -0.00121 -0.57267 D60 -1.39032 0.00000 0.00000 -0.00072 -0.00071 -1.39103 D61 0.79901 -0.00007 0.00000 -0.00377 -0.00377 0.79525 D62 1.51419 0.00000 0.00000 0.00151 0.00152 1.51571 D63 -2.99743 0.00006 0.00000 0.00147 0.00146 -2.99597 D64 -2.59320 -0.00007 0.00000 -0.00143 -0.00144 -2.59465 D65 2.87112 0.00001 0.00000 -0.00095 -0.00095 2.87018 D66 -1.22273 -0.00007 0.00000 -0.00400 -0.00400 -1.22673 D67 -2.01141 -0.00002 0.00000 -0.00362 -0.00363 -2.01505 D68 1.81777 -0.00003 0.00000 -0.00702 -0.00701 1.81075 D69 -0.43237 0.00007 0.00000 0.00163 0.00162 -0.43075 D70 -0.69686 0.00002 0.00000 0.00130 0.00129 -0.69557 D71 0.75850 -0.00001 0.00000 0.00013 0.00013 0.75863 D72 -0.00038 0.00002 0.00000 0.00079 0.00078 0.00041 D73 -2.89052 -0.00002 0.00000 -0.00022 -0.00022 -2.89074 D74 2.89016 0.00003 0.00000 0.00177 0.00177 2.89193 D75 0.00001 -0.00001 0.00000 0.00077 0.00076 0.00078 D76 -2.79247 0.00003 0.00000 -0.00064 -0.00065 -2.79312 D77 1.75721 -0.00001 0.00000 0.00179 0.00179 1.75900 D78 1.70974 0.00001 0.00000 0.00571 0.00570 1.71544 D79 2.13759 0.00001 0.00000 0.00001 0.00001 2.13759 D80 -0.06575 0.00007 0.00000 0.00479 0.00479 -0.06095 D81 0.60149 0.00002 0.00000 -0.00151 -0.00151 0.59998 D82 -1.13202 -0.00002 0.00000 0.00092 0.00093 -1.13109 D83 -1.17949 -0.00001 0.00000 0.00484 0.00484 -1.17465 D84 -0.75164 -0.00001 0.00000 -0.00086 -0.00086 -0.75250 D85 -2.95497 0.00006 0.00000 0.00392 0.00393 -2.95104 D86 -0.59956 0.00002 0.00000 -0.00001 -0.00001 -0.59957 D87 0.75117 0.00003 0.00000 -0.00025 -0.00025 0.75092 D88 1.13004 0.00004 0.00000 0.00187 0.00186 1.13190 D89 1.17374 0.00000 0.00000 0.00557 0.00556 1.17930 D90 2.95095 0.00000 0.00000 0.00040 0.00039 2.95134 D91 2.79481 -0.00001 0.00000 -0.00098 -0.00098 2.79383 D92 -2.13764 -0.00001 0.00000 -0.00122 -0.00122 -2.13886 D93 -1.75877 0.00001 0.00000 0.00090 0.00089 -1.75788 D94 -1.71507 -0.00003 0.00000 0.00460 0.00460 -1.71047 D95 0.06214 -0.00004 0.00000 -0.00057 -0.00057 0.06157 D96 -0.00023 -0.00002 0.00000 0.00135 0.00134 0.00112 D97 -2.72710 -0.00004 0.00000 0.00282 0.00282 -2.72429 D98 1.73275 0.00000 0.00000 0.00907 0.00909 1.74183 D99 -2.64505 0.00001 0.00000 -0.00085 -0.00083 -2.64589 D100 0.91125 -0.00001 0.00000 0.00063 0.00064 0.91190 D101 -0.91208 0.00004 0.00000 0.00687 0.00691 -0.90517 D102 2.72387 0.00000 0.00000 0.00446 0.00447 2.72834 D103 -0.00300 -0.00001 0.00000 0.00594 0.00594 0.00294 D104 -1.82634 0.00003 0.00000 0.01218 0.01221 -1.81413 D105 -1.74188 0.00010 0.00000 0.01147 0.01145 -1.73043 D106 1.81443 0.00009 0.00000 0.01295 0.01293 1.82735 D107 -0.00891 0.00013 0.00000 0.01919 0.01920 0.01029 D108 -3.06088 -0.00003 0.00000 -0.00720 -0.00720 -3.06808 D109 -0.94721 0.00006 0.00000 -0.00581 -0.00580 -0.95301 D110 -0.38796 -0.00009 0.00000 -0.00168 -0.00167 -0.38964 D111 1.72571 0.00000 0.00000 -0.00028 -0.00028 1.72543 D112 -1.13203 -0.00006 0.00000 -0.00158 -0.00157 -1.13360 D113 0.98164 0.00003 0.00000 -0.00018 -0.00018 0.98146 D114 2.61231 0.00002 0.00000 -0.00515 -0.00515 2.60716 D115 0.48755 0.00005 0.00000 -0.00463 -0.00463 0.48292 D116 -2.16261 0.00001 0.00000 0.00266 0.00266 -2.15994 D117 -1.62128 0.00002 0.00000 -0.00594 -0.00594 -1.62722 D118 -0.49122 -0.00001 0.00000 -0.00005 -0.00005 -0.49127 D119 -2.61597 0.00002 0.00000 0.00047 0.00047 -2.61550 D120 1.01706 -0.00002 0.00000 0.00776 0.00776 1.02482 D121 1.55838 -0.00001 0.00000 -0.00084 -0.00084 1.55755 D122 -0.04358 -0.00002 0.00000 -0.00615 -0.00614 -0.04972 D123 -2.16834 0.00001 0.00000 -0.00563 -0.00562 -2.17396 D124 1.46469 -0.00003 0.00000 0.00166 0.00167 1.46636 D125 2.00602 -0.00002 0.00000 -0.00694 -0.00693 1.99909 D126 1.14572 0.00006 0.00000 0.00151 0.00151 1.14723 D127 -0.97904 0.00009 0.00000 0.00204 0.00204 -0.97701 D128 2.65399 0.00005 0.00000 0.00933 0.00933 2.66332 D129 -3.08787 0.00006 0.00000 0.00073 0.00073 -3.08714 D130 1.16384 0.00005 0.00000 0.00155 0.00155 1.16539 D131 -0.96092 0.00008 0.00000 0.00207 0.00208 -0.95885 D132 2.67211 0.00004 0.00000 0.00936 0.00937 2.68147 D133 -3.06975 0.00005 0.00000 0.00076 0.00077 -3.06898 D134 -2.60660 -0.00005 0.00000 -0.00480 -0.00480 -2.61140 D135 -0.48460 0.00003 0.00000 -0.00270 -0.00270 -0.48730 D136 2.15967 -0.00004 0.00000 0.00373 0.00371 2.16338 D137 1.62601 0.00004 0.00000 -0.00438 -0.00437 1.62164 D138 0.05178 -0.00007 0.00000 -0.00597 -0.00598 0.04581 D139 2.17378 0.00001 0.00000 -0.00386 -0.00387 2.16991 D140 -1.46514 -0.00006 0.00000 0.00256 0.00254 -1.46259 D141 -1.99879 0.00002 0.00000 -0.00554 -0.00554 -2.00433 D142 -1.14505 -0.00003 0.00000 0.00060 0.00060 -1.14446 D143 0.97694 0.00004 0.00000 0.00270 0.00270 0.97964 D144 -2.66197 -0.00003 0.00000 0.00913 0.00912 -2.65286 D145 3.08756 0.00005 0.00000 0.00103 0.00103 3.08859 D146 -1.16339 -0.00005 0.00000 0.00066 0.00066 -1.16273 D147 0.95861 0.00002 0.00000 0.00277 0.00276 0.96137 D148 -2.68031 -0.00004 0.00000 0.00919 0.00918 -2.67113 D149 3.06922 0.00003 0.00000 0.00109 0.00109 3.07031 D150 3.06805 0.00001 0.00000 -0.00749 -0.00749 3.06056 D151 0.95284 0.00005 0.00000 -0.00725 -0.00724 0.94560 D152 1.13396 0.00005 0.00000 -0.00071 -0.00070 1.13325 D153 -0.98125 0.00009 0.00000 -0.00046 -0.00046 -0.98171 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.027925 0.001800 NO RMS Displacement 0.004002 0.001200 NO Predicted change in Energy=-9.853921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785690 -0.473550 2.803390 2 6 0 1.918407 1.812277 2.936329 3 8 0 1.365858 0.661420 3.495686 4 8 0 1.595869 2.908171 3.275838 5 8 0 1.335311 -1.556527 3.015476 6 6 0 5.675037 1.264255 2.216424 7 6 0 5.583813 -0.291017 2.134128 8 1 0 5.558490 1.712781 1.239170 9 1 0 6.663427 1.538087 2.570355 10 1 0 5.424463 -0.617709 1.115379 11 1 0 6.530523 -0.713852 2.453729 12 6 0 4.232571 -0.242638 4.241422 13 1 0 3.735496 -0.784699 5.021602 14 6 0 4.315855 1.149137 4.316908 15 1 0 3.882086 1.659213 5.154321 16 6 0 2.829204 -0.016170 1.857862 17 1 0 3.119701 -0.627324 1.036055 18 6 0 2.907761 1.349642 1.936701 19 1 0 3.269785 2.013374 1.186270 20 6 0 4.516199 -0.858875 3.051407 21 1 0 4.285997 -1.901570 2.933492 22 6 0 4.677770 1.852761 3.197482 23 1 0 4.574038 2.922014 3.194731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293533 0.000000 3 O 1.394163 1.393795 0.000000 4 O 3.419836 1.191755 2.269170 0.000000 5 O 1.191915 3.419811 2.269542 4.479867 0.000000 6 C 4.300176 3.864047 4.535300 4.523763 5.237223 7 C 3.860955 4.301463 4.533445 5.238512 4.519741 8 H 4.632586 4.017519 4.876002 4.612954 5.628399 9 H 5.281412 4.767005 5.448764 5.296696 6.177669 10 H 4.013831 4.638225 4.875891 5.635384 4.605748 11 H 4.763764 5.280705 5.445256 6.176222 5.293003 12 C 2.847540 3.358765 3.097012 4.220444 3.409305 13 H 2.969684 3.794004 3.167785 4.611181 3.221979 14 C 3.365351 2.844910 3.100767 3.402404 4.230601 15 H 3.804002 2.966303 3.174597 3.211757 4.626198 16 C 1.480589 2.309949 2.298474 3.476139 2.438132 17 H 2.219618 3.317500 3.284298 4.454034 2.822334 18 C 2.309593 1.480578 2.298162 2.437901 3.475941 19 H 3.316988 2.220219 3.284223 2.822933 4.453356 20 C 2.768695 3.727845 3.526093 4.771723 3.256694 21 H 2.882309 4.404334 3.925837 5.521558 2.971923 22 C 3.732446 2.771989 3.532277 3.258550 4.777907 23 H 4.411109 2.889752 3.936150 2.979306 5.529811 6 7 8 9 10 6 C 0.000000 7 C 1.560117 0.000000 8 H 1.081566 2.194720 0.000000 9 H 1.084974 2.168291 1.738810 0.000000 10 H 2.194738 1.081651 2.337621 2.880876 0.000000 11 H 2.168196 1.084985 2.882455 2.258870 1.738905 12 C 2.907241 2.503775 3.820372 3.445651 3.366516 13 H 3.978575 3.463742 4.885439 4.469534 4.259000 14 C 2.504528 2.906251 3.366647 2.951749 3.821066 15 H 3.464376 3.977542 4.259297 3.798343 4.886344 16 C 3.141149 2.782038 3.289537 4.198170 2.765592 17 H 3.391324 2.718587 3.386007 4.427311 2.306147 18 C 2.782688 3.145154 2.764921 3.813406 3.298307 19 H 2.721697 3.400497 2.308966 3.695727 3.401509 20 C 2.558863 1.517783 3.314210 3.253833 2.152048 21 H 3.530731 2.217474 4.189690 4.197057 2.499988 22 C 1.517681 2.558793 2.151802 2.105978 3.316011 23 H 2.217532 3.531019 2.501122 2.582760 4.192442 11 12 13 14 15 11 H 0.000000 12 C 2.949317 0.000000 13 H 3.796204 1.072192 0.000000 14 C 3.441935 1.396307 2.138489 0.000000 15 H 4.465294 2.138518 2.451900 1.072191 0.000000 16 C 3.813342 2.775263 3.379535 3.100803 3.844751 17 H 3.694725 3.414797 4.035909 3.917984 4.771750 18 C 4.201158 3.098744 3.841507 2.772782 3.376126 19 H 4.435834 3.917971 4.770312 3.412047 4.030604 20 C 2.106122 1.369792 2.120535 2.381963 3.341424 21 H 2.584326 2.113195 2.431185 3.349858 4.215970 22 C 3.251671 2.383004 3.342378 1.370833 2.121271 23 H 4.194811 3.350699 4.216673 2.114009 2.431760 16 17 18 19 20 16 C 0.000000 17 H 1.064549 0.000000 18 C 1.370339 2.182768 0.000000 19 H 2.182704 2.649222 1.065246 0.000000 20 C 2.231738 2.462817 2.950795 3.644462 0.000000 21 H 2.614184 2.565973 3.669265 4.405935 1.074295 22 C 2.950370 3.640078 2.230612 2.460324 2.720370 23 H 3.669413 4.401452 2.613709 2.561370 3.784047 21 22 23 21 H 0.000000 22 C 3.783937 0.000000 23 H 4.839233 1.074277 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 -1.455984 -1.146597 -0.222021 2 6 0 -1.454838 1.146936 -0.221874 3 8 0 -2.002586 0.000630 0.351378 4 8 0 -1.866362 2.240353 0.013426 5 8 0 -1.869852 -2.239512 0.012307 6 6 0 2.379146 0.774511 -0.526390 7 6 0 2.376607 -0.785584 -0.518485 8 1 0 2.341351 1.158226 -1.536894 9 1 0 3.310387 1.124639 -0.093530 10 1 0 2.340244 -1.179366 -1.525253 11 1 0 3.305636 -1.134184 -0.079650 12 6 0 0.814265 -0.692759 1.435833 13 1 0 0.267666 -1.216317 2.195248 14 6 0 0.817987 0.703534 1.430752 15 1 0 0.274527 1.235557 2.186527 16 6 0 -0.345178 -0.685675 -1.085620 17 1 0 0.059525 -1.325754 -1.833803 18 6 0 -0.345170 0.684664 -1.086196 19 1 0 0.057981 1.323465 -1.837296 20 6 0 1.250432 -1.359636 0.321669 21 1 0 1.087292 -2.418897 0.247770 22 6 0 1.257095 1.360704 0.310710 23 1 0 1.099629 2.420286 0.229723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367774 0.8953027 0.6726668 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7543361288 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610365574 A.U. after 12 cycles Convg = 0.2284D-08 -V/T = 2.0019 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 -0.000207444 -0.000447433 0.000028061 2 6 -0.000037769 0.000254942 0.000071983 3 8 0.000029395 -0.000117263 0.000022950 4 8 -0.000039765 0.000011251 -0.000045291 5 8 0.000112171 0.000274411 -0.000035006 6 6 -0.000034577 -0.000013526 0.000020584 7 6 -0.000006324 0.000029817 0.000003854 8 1 0.000002687 0.000052297 -0.000080563 9 1 -0.000001436 -0.000010916 0.000015693 10 1 0.000015585 -0.000013759 -0.000000009 11 1 -0.000019707 -0.000010599 0.000032187 12 6 -0.000121673 0.000383340 0.000660494 13 1 -0.000000448 0.000004713 0.000000454 14 6 0.000100941 0.000085446 0.000008799 15 1 0.000006772 0.000024236 -0.000014150 16 6 -0.000293650 0.000594894 0.000461293 17 1 0.000119576 -0.000259734 -0.000274610 18 6 0.000157792 -0.000263640 -0.000497312 19 1 0.000001921 0.000030432 0.000175784 20 6 0.000277670 -0.000664861 -0.000756660 21 1 0.000017926 0.000194561 0.000017699 22 6 -0.000063015 0.000054525 0.000175722 23 1 -0.000016629 -0.000193135 0.000008044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756660 RMS 0.000223401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000673124 RMS 0.000061888 Search for a saddle point. Step number 34 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02909 0.00036 0.00136 0.00608 0.00755 Eigenvalues --- 0.00837 0.00858 0.01008 0.01206 0.01261 Eigenvalues --- 0.01355 0.01420 0.01572 0.01962 0.02047 Eigenvalues --- 0.02268 0.02408 0.02626 0.02904 0.02973 Eigenvalues --- 0.03094 0.03330 0.03434 0.03648 0.03738 Eigenvalues --- 0.03970 0.04341 0.04551 0.05403 0.06021 Eigenvalues --- 0.07107 0.07962 0.09202 0.09821 0.11485 Eigenvalues --- 0.12222 0.12958 0.13084 0.13555 0.17018 Eigenvalues --- 0.19046 0.19860 0.21164 0.24887 0.25150 Eigenvalues --- 0.26703 0.27152 0.27737 0.28505 0.28619 Eigenvalues --- 0.28845 0.30589 0.33076 0.36033 0.38164 Eigenvalues --- 0.39630 0.40416 0.40466 0.40593 0.40774 Eigenvalues --- 0.53007 0.63704 0.67337 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R24 1 0.35977 0.33269 0.25814 0.23072 0.22901 R27 R25 R30 D76 D97 1 0.22397 0.22389 0.17674 -0.12514 -0.11849 RFO step: Lambda0=3.040386566D-09 Lambda=-5.63259207D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226813 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 0.00000 0.00000 0.00005 0.00005 2.63464 R2 2.25239 -0.00030 0.00000 -0.00030 -0.00030 2.25209 R3 2.79791 0.00008 0.00000 0.00031 0.00031 2.79821 R4 2.63389 0.00012 0.00000 0.00096 0.00097 2.63486 R5 2.25209 0.00001 0.00000 -0.00002 -0.00002 2.25207 R6 2.79789 0.00013 0.00000 0.00065 0.00065 2.79853 R7 2.94819 0.00004 0.00000 0.00018 0.00018 2.94837 R8 2.04386 0.00007 0.00000 0.00035 0.00036 2.04422 R9 2.05030 0.00000 0.00000 0.00002 0.00002 2.05032 R10 2.86800 0.00003 0.00000 -0.00018 -0.00018 2.86782 R11 2.04402 0.00000 0.00000 0.00002 0.00002 2.04404 R12 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05032 R13 2.86819 -0.00003 0.00000 -0.00010 -0.00009 2.86810 R14 6.21632 -0.00001 0.00000 0.01180 0.01179 6.22812 R15 2.02615 0.00000 0.00000 -0.00001 -0.00001 2.02614 R16 2.63864 -0.00004 0.00000 -0.00027 -0.00027 2.63837 R17 2.58853 0.00067 0.00000 0.00214 0.00214 2.59067 R18 2.02615 0.00000 0.00000 -0.00001 -0.00001 2.02614 R19 2.59050 -0.00003 0.00000 -0.00012 -0.00012 2.59038 R20 2.01171 0.00033 0.00000 0.00110 0.00110 2.01281 R21 2.58956 -0.00010 0.00000 -0.00044 -0.00043 2.58913 R22 4.21737 0.00005 0.00000 0.00000 0.00000 4.21737 R23 4.94009 -0.00001 0.00000 0.00056 0.00056 4.94066 R24 5.57539 0.00003 0.00000 -0.00015 -0.00015 5.57524 R25 4.65405 0.00007 0.00000 -0.00285 -0.00285 4.65120 R26 2.01302 -0.00010 0.00000 -0.00023 -0.00023 2.01279 R27 5.57619 0.00004 0.00000 -0.00008 -0.00009 5.57611 R28 4.21525 0.00007 0.00000 0.00018 0.00018 4.21542 R29 4.93919 -0.00001 0.00000 -0.00152 -0.00152 4.93767 R30 4.64934 0.00000 0.00000 0.00014 0.00014 4.64948 R31 2.03012 -0.00018 0.00000 -0.00055 -0.00055 2.02958 R32 2.03009 -0.00017 0.00000 -0.00041 -0.00041 2.02968 A1 2.13831 0.00000 0.00000 0.00012 0.00012 2.13843 A2 1.85237 -0.00004 0.00000 -0.00019 -0.00019 1.85218 A3 2.29246 0.00004 0.00000 0.00007 0.00007 2.29253 A4 2.13846 0.00004 0.00000 0.00016 0.00016 2.13862 A5 1.85236 -0.00006 0.00000 -0.00039 -0.00039 1.85197 A6 2.29231 0.00002 0.00000 0.00023 0.00023 2.29255 A7 1.93214 0.00003 0.00000 0.00009 0.00009 1.93223 A8 1.93847 -0.00002 0.00000 0.00005 0.00005 1.93852 A9 1.89872 0.00000 0.00000 -0.00019 -0.00018 1.89854 A10 1.96301 0.00003 0.00000 0.00007 0.00006 1.96308 A11 1.86320 0.00000 0.00000 0.00005 0.00005 1.86324 A12 1.93100 0.00001 0.00000 0.00054 0.00054 1.93154 A13 1.86489 -0.00003 0.00000 -0.00056 -0.00056 1.86433 A14 1.93841 0.00000 0.00000 0.00010 0.00010 1.93851 A15 1.89858 0.00001 0.00000 0.00006 0.00006 1.89864 A16 1.96300 0.00001 0.00000 -0.00008 -0.00008 1.96291 A17 1.86322 0.00000 0.00000 -0.00007 -0.00007 1.86315 A18 1.93113 -0.00001 0.00000 0.00016 0.00016 1.93129 A19 1.86495 -0.00002 0.00000 -0.00018 -0.00018 1.86477 A20 1.26768 0.00000 0.00000 -0.00329 -0.00329 1.26438 A21 2.08545 0.00005 0.00000 0.00030 0.00030 2.08575 A22 2.09521 0.00006 0.00000 -0.00032 -0.00032 2.09489 A23 2.07491 -0.00012 0.00000 -0.00005 -0.00005 2.07486 A24 2.08551 -0.00001 0.00000 0.00028 0.00028 2.08579 A25 2.07512 0.00006 0.00000 -0.00025 -0.00025 2.07487 A26 2.09487 -0.00006 0.00000 0.00000 0.00000 2.09487 A27 2.10363 -0.00004 0.00000 -0.00042 -0.00042 2.10321 A28 1.88763 0.00006 0.00000 0.00041 0.00041 1.88804 A29 1.64545 0.00003 0.00000 0.00224 0.00224 1.64769 A30 1.47786 0.00002 0.00000 0.00313 0.00314 1.48099 A31 1.92550 0.00004 0.00000 -0.00141 -0.00141 1.92409 A32 1.50088 -0.00001 0.00000 0.00296 0.00295 1.50383 A33 0.97569 -0.00002 0.00000 -0.00240 -0.00240 0.97329 A34 1.23648 0.00001 0.00000 -0.00141 -0.00141 1.23508 A35 1.56489 -0.00002 0.00000 -0.00137 -0.00137 1.56353 A36 0.69604 0.00002 0.00000 -0.00087 -0.00087 0.69517 A37 2.21551 -0.00002 0.00000 -0.00009 -0.00009 2.21542 A38 1.31968 -0.00003 0.00000 -0.00266 -0.00265 1.31703 A39 2.14505 -0.00001 0.00000 0.00170 0.00170 2.14675 A40 2.29591 -0.00001 0.00000 0.00002 0.00001 2.29591 A41 1.07327 0.00003 0.00000 0.00003 0.00003 1.07330 A42 1.49159 -0.00002 0.00000 -0.00018 -0.00018 1.49142 A43 1.88807 0.00001 0.00000 0.00000 0.00000 1.88807 A44 2.10369 -0.00007 0.00000 -0.00124 -0.00124 2.10245 A45 1.92096 0.00005 0.00000 0.00269 0.00269 1.92365 A46 1.64902 -0.00002 0.00000 -0.00116 -0.00116 1.64786 A47 1.48374 -0.00001 0.00000 -0.00251 -0.00251 1.48124 A48 2.21426 0.00006 0.00000 0.00157 0.00157 2.21583 A49 2.29673 -0.00002 0.00000 0.00002 0.00001 2.29674 A50 2.14983 0.00001 0.00000 -0.00196 -0.00196 2.14787 A51 1.31561 -0.00001 0.00000 0.00080 0.00081 1.31642 A52 1.07329 0.00002 0.00000 0.00000 0.00001 1.07329 A53 1.49164 -0.00001 0.00000 0.00011 0.00011 1.49175 A54 2.09713 -0.00005 0.00000 -0.00021 -0.00021 2.09692 A55 1.63807 0.00001 0.00000 0.00024 0.00023 1.63831 A56 1.43955 -0.00001 0.00000 0.00131 0.00131 1.44086 A57 1.44556 -0.00001 0.00000 -0.00144 -0.00144 1.44412 A58 2.03479 0.00004 0.00000 0.00016 0.00016 2.03495 A59 1.70946 -0.00004 0.00000 -0.00034 -0.00034 1.70912 A60 2.15461 0.00003 0.00000 0.00006 0.00006 2.15467 A61 1.44911 -0.00001 0.00000 0.00119 0.00119 1.45029 A62 2.08017 0.00001 0.00000 -0.00009 -0.00009 2.08008 A63 0.81127 0.00003 0.00000 0.00023 0.00024 0.81150 A64 1.45044 -0.00001 0.00000 -0.00094 -0.00094 1.44949 A65 2.17507 0.00000 0.00000 0.00051 0.00050 2.17558 A66 2.09707 0.00005 0.00000 -0.00038 -0.00038 2.09669 A67 1.44302 -0.00002 0.00000 0.00173 0.00173 1.44474 A68 1.63943 -0.00004 0.00000 0.00006 0.00006 1.63949 A69 1.44339 -0.00002 0.00000 -0.00085 -0.00085 1.44253 A70 2.03504 0.00000 0.00000 0.00016 0.00017 2.03521 A71 1.45073 0.00007 0.00000 -0.00011 -0.00011 1.45062 A72 1.70751 0.00006 0.00000 0.00152 0.00152 1.70903 A73 2.15311 0.00003 0.00000 0.00157 0.00156 2.15468 A74 2.08000 -0.00006 0.00000 -0.00009 -0.00009 2.07991 A75 0.81155 -0.00003 0.00000 0.00023 0.00023 0.81178 A76 2.17588 -0.00001 0.00000 -0.00101 -0.00102 2.17487 A77 1.44816 0.00001 0.00000 0.00009 0.00009 1.44825 A78 3.60451 -0.00006 0.00000 0.00253 0.00253 3.60704 A79 3.39536 -0.00001 0.00000 -0.00026 -0.00026 3.39509 D1 -3.00469 0.00001 0.00000 -0.00011 -0.00011 -3.00479 D2 0.14616 0.00002 0.00000 0.00012 0.00012 0.14628 D3 -2.84668 -0.00002 0.00000 0.00080 0.00080 -2.84589 D4 -0.08796 -0.00001 0.00000 0.00057 0.00058 -0.08739 D5 1.83347 0.00004 0.00000 0.00163 0.00163 1.83509 D6 2.21761 -0.00001 0.00000 0.00179 0.00178 2.21940 D7 0.76636 0.00001 0.00000 0.00058 0.00058 0.76694 D8 0.30531 -0.00001 0.00000 0.00105 0.00105 0.30636 D9 3.06403 -0.00001 0.00000 0.00083 0.00083 3.06486 D10 -1.29773 0.00005 0.00000 0.00189 0.00188 -1.29585 D11 -0.91358 0.00000 0.00000 0.00204 0.00204 -0.91155 D12 -2.36484 0.00001 0.00000 0.00083 0.00084 -2.36400 D13 3.00614 -0.00002 0.00000 -0.00134 -0.00134 3.00480 D14 -0.14549 -0.00001 0.00000 -0.00073 -0.00073 -0.14621 D15 0.08615 0.00000 0.00000 0.00108 0.00108 0.08723 D16 2.84281 0.00002 0.00000 0.00228 0.00228 2.84509 D17 -0.76835 0.00000 0.00000 0.00079 0.00079 -0.76756 D18 -1.83735 -0.00001 0.00000 0.00152 0.00152 -1.83583 D19 -2.22251 0.00003 0.00000 0.00198 0.00198 -2.22053 D20 -3.06671 0.00001 0.00000 0.00177 0.00177 -3.06494 D21 -0.31005 0.00003 0.00000 0.00297 0.00297 -0.30708 D22 2.36197 0.00001 0.00000 0.00148 0.00148 2.36345 D23 1.29297 0.00000 0.00000 0.00221 0.00222 1.29518 D24 0.90781 0.00004 0.00000 0.00267 0.00267 0.91048 D25 0.00268 0.00000 0.00000 -0.00469 -0.00469 -0.00201 D26 2.04837 0.00001 0.00000 -0.00469 -0.00469 2.04369 D27 -2.17240 0.00001 0.00000 -0.00492 -0.00492 -2.17732 D28 -2.04311 0.00001 0.00000 -0.00466 -0.00466 -2.04777 D29 0.00259 0.00002 0.00000 -0.00466 -0.00466 -0.00207 D30 2.06500 0.00001 0.00000 -0.00489 -0.00489 2.06011 D31 2.17764 0.00002 0.00000 -0.00389 -0.00389 2.17375 D32 -2.05984 0.00003 0.00000 -0.00389 -0.00389 -2.06373 D33 0.00257 0.00002 0.00000 -0.00412 -0.00412 -0.00155 D34 1.03425 0.00002 0.00000 0.00053 0.00052 1.03478 D35 3.10160 0.00002 0.00000 0.00036 0.00036 3.10196 D36 -1.15869 -0.00001 0.00000 0.00000 0.00000 -1.15869 D37 0.56217 0.00005 0.00000 0.00412 0.00412 0.56629 D38 -0.79265 -0.00001 0.00000 0.00307 0.00307 -0.78958 D39 -1.20787 0.00000 0.00000 0.00238 0.00238 -1.20549 D40 -1.61125 0.00001 0.00000 0.00289 0.00289 -1.60835 D41 -2.97857 0.00001 0.00000 0.00329 0.00329 -2.97528 D42 2.74125 0.00006 0.00000 0.00465 0.00465 2.74589 D43 1.38642 -0.00001 0.00000 0.00360 0.00360 1.39002 D44 0.97121 0.00001 0.00000 0.00291 0.00291 0.97411 D45 0.56783 0.00002 0.00000 0.00342 0.00342 0.57125 D46 -0.79949 0.00002 0.00000 0.00381 0.00381 -0.79568 D47 -1.52010 0.00005 0.00000 0.00467 0.00467 -1.51543 D48 -2.87492 -0.00001 0.00000 0.00362 0.00362 -2.87130 D49 2.99305 0.00000 0.00000 0.00293 0.00293 2.99597 D50 2.58967 0.00001 0.00000 0.00344 0.00344 2.59311 D51 1.22235 0.00001 0.00000 0.00384 0.00384 1.22619 D52 -0.56642 0.00000 0.00000 0.00245 0.00245 -0.56397 D53 1.20509 -0.00004 0.00000 0.00215 0.00215 1.20723 D54 1.60641 0.00003 0.00000 0.00328 0.00327 1.60968 D55 0.78804 -0.00001 0.00000 0.00301 0.00301 0.79106 D56 2.97432 -0.00001 0.00000 0.00286 0.00286 2.97719 D57 -2.74550 0.00000 0.00000 0.00225 0.00225 -2.74325 D58 -0.97399 -0.00004 0.00000 0.00195 0.00195 -0.97204 D59 -0.57267 0.00003 0.00000 0.00308 0.00308 -0.56959 D60 -1.39103 -0.00001 0.00000 0.00282 0.00282 -1.38821 D61 0.79525 -0.00001 0.00000 0.00267 0.00267 0.79791 D62 1.51571 0.00001 0.00000 0.00236 0.00236 1.51807 D63 -2.99597 -0.00004 0.00000 0.00206 0.00206 -2.99391 D64 -2.59465 0.00003 0.00000 0.00319 0.00318 -2.59146 D65 2.87018 0.00000 0.00000 0.00292 0.00292 2.87310 D66 -1.22673 0.00000 0.00000 0.00277 0.00277 -1.22396 D67 -2.01505 0.00002 0.00000 0.00204 0.00204 -2.01301 D68 1.81075 0.00001 0.00000 0.00334 0.00334 1.81409 D69 -0.43075 -0.00004 0.00000 -0.00081 -0.00081 -0.43156 D70 -0.69557 -0.00001 0.00000 -0.00049 -0.00049 -0.69606 D71 0.75863 -0.00001 0.00000 0.00076 0.00076 0.75939 D72 0.00041 0.00000 0.00000 -0.00076 -0.00076 -0.00035 D73 -2.89074 0.00002 0.00000 -0.00088 -0.00088 -2.89163 D74 2.89193 -0.00001 0.00000 -0.00116 -0.00116 2.89077 D75 0.00078 0.00002 0.00000 -0.00128 -0.00128 -0.00050 D76 -2.79312 -0.00001 0.00000 0.00029 0.00029 -2.79283 D77 1.75900 0.00001 0.00000 0.00027 0.00027 1.75927 D78 1.71544 0.00001 0.00000 -0.00142 -0.00142 1.71402 D79 2.13759 -0.00001 0.00000 0.00120 0.00120 2.13880 D80 -0.06095 0.00000 0.00000 -0.00008 -0.00008 -0.06103 D81 0.59998 -0.00001 0.00000 0.00060 0.00060 0.60058 D82 -1.13109 0.00002 0.00000 0.00058 0.00058 -1.13051 D83 -1.17465 0.00002 0.00000 -0.00111 -0.00111 -1.17576 D84 -0.75250 0.00000 0.00000 0.00151 0.00151 -0.75098 D85 -2.95104 0.00001 0.00000 0.00023 0.00023 -2.95081 D86 -0.59957 -0.00003 0.00000 -0.00110 -0.00110 -0.60067 D87 0.75092 -0.00002 0.00000 0.00098 0.00098 0.75189 D88 1.13190 -0.00004 0.00000 -0.00019 -0.00019 1.13171 D89 1.17930 0.00001 0.00000 -0.00145 -0.00145 1.17785 D90 2.95134 -0.00001 0.00000 -0.00030 -0.00030 2.95104 D91 2.79383 -0.00002 0.00000 -0.00126 -0.00126 2.79257 D92 -2.13886 0.00000 0.00000 0.00081 0.00081 -2.13805 D93 -1.75788 -0.00002 0.00000 -0.00036 -0.00036 -1.75824 D94 -1.71047 0.00002 0.00000 -0.00161 -0.00162 -1.71209 D95 0.06157 0.00001 0.00000 -0.00046 -0.00046 0.06110 D96 0.00112 0.00001 0.00000 -0.00103 -0.00103 0.00009 D97 -2.72429 0.00003 0.00000 -0.00150 -0.00150 -2.72579 D98 1.74183 -0.00001 0.00000 -0.00459 -0.00459 1.73725 D99 -2.64589 -0.00002 0.00000 0.00087 0.00087 -2.64502 D100 0.91190 0.00000 0.00000 0.00040 0.00040 0.91230 D101 -0.90517 -0.00004 0.00000 -0.00269 -0.00269 -0.90786 D102 2.72834 0.00000 0.00000 -0.00135 -0.00135 2.72699 D103 0.00294 0.00002 0.00000 -0.00182 -0.00182 0.00111 D104 -1.81413 -0.00002 0.00000 -0.00491 -0.00491 -1.81904 D105 -1.73043 -0.00008 0.00000 -0.00588 -0.00588 -1.73630 D106 1.82735 -0.00005 0.00000 -0.00635 -0.00635 1.82101 D107 0.01029 -0.00010 0.00000 -0.00943 -0.00943 0.00085 D108 -3.06808 -0.00001 0.00000 0.00291 0.00291 -3.06517 D109 -0.95301 -0.00007 0.00000 0.00268 0.00268 -0.95033 D110 -0.38964 0.00003 0.00000 -0.00034 -0.00034 -0.38997 D111 1.72543 -0.00003 0.00000 -0.00056 -0.00056 1.72486 D112 -1.13360 0.00001 0.00000 0.00006 0.00006 -1.13354 D113 0.98146 -0.00004 0.00000 -0.00017 -0.00017 0.98129 D114 2.60716 -0.00001 0.00000 0.00182 0.00182 2.60898 D115 0.48292 -0.00005 0.00000 0.00257 0.00257 0.48549 D116 -2.15994 -0.00001 0.00000 -0.00100 -0.00100 -2.16095 D117 -1.62722 -0.00002 0.00000 0.00304 0.00304 -1.62418 D118 -0.49127 -0.00001 0.00000 0.00012 0.00012 -0.49115 D119 -2.61550 -0.00004 0.00000 0.00087 0.00087 -2.61464 D120 1.02482 -0.00001 0.00000 -0.00271 -0.00271 1.02211 D121 1.55755 -0.00002 0.00000 0.00133 0.00133 1.55888 D122 -0.04972 0.00003 0.00000 0.00231 0.00231 -0.04741 D123 -2.17396 -0.00001 0.00000 0.00306 0.00306 -2.17090 D124 1.46636 0.00003 0.00000 -0.00052 -0.00052 1.46585 D125 1.99909 0.00002 0.00000 0.00352 0.00353 2.00262 D126 1.14723 -0.00003 0.00000 -0.00174 -0.00174 1.14549 D127 -0.97701 -0.00007 0.00000 -0.00099 -0.00099 -0.97800 D128 2.66332 -0.00004 0.00000 -0.00457 -0.00457 2.65875 D129 -3.08714 -0.00005 0.00000 -0.00052 -0.00053 -3.08767 D130 1.16539 -0.00002 0.00000 -0.00166 -0.00166 1.16373 D131 -0.95885 -0.00005 0.00000 -0.00091 -0.00091 -0.95975 D132 2.68147 -0.00002 0.00000 -0.00448 -0.00448 2.67699 D133 -3.06898 -0.00003 0.00000 -0.00044 -0.00044 -3.06942 D134 -2.61140 0.00003 0.00000 0.00147 0.00147 -2.60993 D135 -0.48730 -0.00001 0.00000 0.00131 0.00131 -0.48599 D136 2.16338 0.00004 0.00000 -0.00168 -0.00168 2.16170 D137 1.62164 -0.00001 0.00000 0.00219 0.00219 1.62384 D138 0.04581 -0.00001 0.00000 0.00022 0.00022 0.04602 D139 2.16991 -0.00006 0.00000 0.00005 0.00005 2.16996 D140 -1.46259 -0.00001 0.00000 -0.00293 -0.00293 -1.46553 D141 -2.00433 -0.00006 0.00000 0.00094 0.00094 -2.00340 D142 -1.14446 -0.00001 0.00000 -0.00151 -0.00151 -1.14596 D143 0.97964 -0.00005 0.00000 -0.00167 -0.00167 0.97797 D144 -2.65286 0.00000 0.00000 -0.00466 -0.00466 -2.65752 D145 3.08859 -0.00005 0.00000 -0.00079 -0.00079 3.08780 D146 -1.16273 0.00001 0.00000 -0.00151 -0.00151 -1.16424 D147 0.96137 -0.00004 0.00000 -0.00168 -0.00168 0.95969 D148 -2.67113 0.00001 0.00000 -0.00466 -0.00466 -2.67579 D149 3.07031 -0.00004 0.00000 -0.00079 -0.00079 3.06952 D150 3.06056 0.00003 0.00000 0.00366 0.00366 3.06422 D151 0.94560 -0.00001 0.00000 0.00379 0.00379 0.94939 D152 1.13325 -0.00003 0.00000 -0.00005 -0.00005 1.13320 D153 -0.98171 -0.00008 0.00000 0.00008 0.00008 -0.98163 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.013598 0.001800 NO RMS Displacement 0.002268 0.001200 NO Predicted change in Energy=-2.815348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784232 -0.472233 2.806180 2 6 0 1.918401 1.814375 2.932981 3 8 0 1.365110 0.664817 3.495542 4 8 0 1.595619 2.911369 3.268642 5 8 0 1.333480 -1.554318 3.021106 6 6 0 5.675354 1.265309 2.218274 7 6 0 5.583610 -0.289815 2.132074 8 1 0 5.561941 1.716292 1.241573 9 1 0 6.662882 1.537635 2.575786 10 1 0 5.422466 -0.613923 1.112772 11 1 0 6.530724 -0.713764 2.448973 12 6 0 4.234415 -0.244084 4.241651 13 1 0 3.739034 -0.787584 5.021900 14 6 0 4.315569 1.147644 4.317736 15 1 0 3.881302 1.656939 5.155362 16 6 0 2.828114 -0.017650 1.859457 17 1 0 3.117683 -0.631303 1.038428 18 6 0 2.908260 1.348022 1.935073 19 1 0 3.271750 2.010706 1.184596 20 6 0 4.517623 -0.859695 3.049908 21 1 0 4.288769 -1.902365 2.931770 22 6 0 4.676293 1.851985 3.198454 23 1 0 4.570721 2.920842 3.195918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294047 0.000000 3 O 1.394190 1.394306 0.000000 4 O 3.420264 1.191744 2.269717 0.000000 5 O 1.191754 3.420232 2.269504 4.480218 0.000000 6 C 4.301804 3.863545 4.535440 4.522945 5.238961 7 C 3.863026 4.301491 4.534988 5.238649 4.522494 8 H 4.637750 4.018192 4.878460 4.611825 5.634139 9 H 5.281465 4.765949 5.447398 5.295692 6.177460 10 H 4.015527 4.635543 4.875952 5.632070 4.609326 11 H 4.766039 5.281976 5.447877 6.178083 5.295773 12 C 2.848865 3.363598 3.100918 4.226923 3.409087 13 H 2.971551 3.801116 3.174076 4.620649 3.221452 14 C 3.363996 2.847542 3.100699 3.407265 4.227849 15 H 3.801281 2.969301 3.173410 3.218331 4.621539 16 C 1.480751 2.310053 2.298460 3.476205 2.438178 17 H 2.219987 3.317973 3.284638 4.454330 2.822473 18 C 2.309890 1.480921 2.298509 2.438337 3.476058 19 H 3.317715 2.219673 3.284382 2.822031 4.454106 20 C 2.771454 3.730988 3.530023 4.775655 3.259156 21 H 2.886825 4.408265 3.931418 5.526172 2.977055 22 C 3.730936 2.770895 3.530094 3.258492 4.775851 23 H 4.407877 2.885864 3.931331 2.976006 5.526061 6 7 8 9 10 6 C 0.000000 7 C 1.560211 0.000000 8 H 1.081755 2.194979 0.000000 9 H 1.084982 2.168244 1.738998 0.000000 10 H 2.194903 1.081661 2.337936 2.882402 0.000000 11 H 2.168320 1.084980 2.881238 2.258837 1.738861 12 C 2.906653 2.504543 3.821763 3.441958 3.367214 13 H 3.977943 3.464294 4.887051 4.465311 4.259740 14 C 2.504117 2.907118 3.367430 2.948959 3.821012 15 H 3.463883 3.978439 4.259791 3.795475 4.886157 16 C 3.143486 2.782292 3.295777 4.199699 2.764731 17 H 3.395711 2.719094 3.395124 4.431274 2.306047 18 C 2.782778 3.143059 2.767416 3.813614 3.293423 19 H 2.720555 3.396294 2.309740 3.695805 3.394026 20 C 2.558828 1.517733 3.316081 3.251787 2.152125 21 H 3.530701 2.217305 4.191946 4.194846 2.500820 22 C 1.517586 2.558848 2.152248 2.105485 3.314747 23 H 2.217384 3.530726 2.500584 2.583594 4.190409 11 12 13 14 15 11 H 0.000000 12 C 2.950818 0.000000 13 H 3.797227 1.072186 0.000000 14 C 3.444419 1.396166 2.138538 0.000000 15 H 4.468133 2.138562 2.452294 1.072188 0.000000 16 C 3.813322 2.775573 3.379885 3.100575 3.844014 17 H 3.693952 3.414333 4.034669 3.918347 4.771615 18 C 4.199679 3.100612 3.844412 2.774483 3.378240 19 H 4.431963 3.918723 4.772178 3.413356 4.032826 20 C 2.105943 1.370925 2.121356 2.382776 3.342348 21 H 2.583065 2.113915 2.431787 3.350249 4.216519 22 C 3.253261 2.382650 3.342265 1.370770 2.121212 23 H 4.196415 3.350137 4.216437 2.113720 2.431495 16 17 18 19 20 16 C 0.000000 17 H 1.065133 0.000000 18 C 1.370109 2.183015 0.000000 19 H 2.183226 2.650531 1.065125 0.000000 20 C 2.231738 2.461310 2.950749 3.642910 0.000000 21 H 2.614482 2.563549 3.669363 4.404437 1.074007 22 C 2.950290 3.641661 2.230706 2.460397 2.720377 23 H 3.668452 4.402705 2.612905 2.561462 3.783728 21 22 23 21 H 0.000000 22 C 3.783707 0.000000 23 H 4.838656 1.074061 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 -1.456165 -1.147022 -0.221681 2 6 0 -1.455902 1.147025 -0.221656 3 8 0 -2.003115 -0.000012 0.351886 4 8 0 -1.868633 2.240182 0.012684 5 8 0 -1.869266 -2.240036 0.012727 6 6 0 2.378280 0.779528 -0.523276 7 6 0 2.377605 -0.780684 -0.523305 8 1 0 2.342549 1.168444 -1.532067 9 1 0 3.308088 1.128376 -0.086301 10 1 0 2.339509 -1.169490 -1.531951 11 1 0 3.307977 -1.130460 -0.088281 12 6 0 0.817809 -0.697247 1.434451 13 1 0 0.273908 -1.224776 2.193048 14 6 0 0.817578 0.698919 1.433332 15 1 0 0.273246 1.227517 2.190877 16 6 0 -0.345630 -0.685308 -1.085484 17 1 0 0.058738 -1.325455 -1.834621 18 6 0 -0.345448 0.684801 -1.085582 19 1 0 0.058127 1.325076 -1.835026 20 6 0 1.254137 -1.360208 0.316625 21 1 0 1.093678 -2.419392 0.239984 22 6 0 1.254199 1.360168 0.314796 23 1 0 1.093527 2.419263 0.236637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365217 0.8947823 0.6723809 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6281034610 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610367896 A.U. after 11 cycles Convg = 0.4982D-08 -V/T = 2.0019 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 -0.000003147 -0.000002726 0.000040552 2 6 -0.000024249 -0.000151638 0.000002550 3 8 0.000065710 0.000101930 -0.000043593 4 8 0.000013616 -0.000070990 -0.000008703 5 8 0.000013425 0.000038951 -0.000011120 6 6 0.000040327 -0.000020078 -0.000056881 7 6 -0.000016546 0.000032414 0.000014417 8 1 -0.000023576 -0.000006630 0.000058989 9 1 0.000016792 -0.000013955 -0.000023425 10 1 -0.000006683 -0.000018995 -0.000000408 11 1 0.000004693 0.000018850 0.000011719 12 6 0.000010998 -0.000117020 -0.000186336 13 1 -0.000008794 -0.000001700 -0.000007467 14 6 0.000019784 0.000029235 -0.000018641 15 1 0.000002761 -0.000006389 0.000004623 16 6 0.000017128 -0.000048417 -0.000021691 17 1 -0.000022943 0.000012689 0.000047120 18 6 -0.000043424 0.000142515 0.000011515 19 1 0.000040571 -0.000050032 -0.000000441 20 6 -0.000001918 0.000093870 0.000124814 21 1 -0.000035800 -0.000006193 0.000009289 22 6 -0.000066140 0.000068931 0.000046357 23 1 0.000007415 -0.000024622 0.000006761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186336 RMS 0.000051417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177285 RMS 0.000018854 Search for a saddle point. Step number 35 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02894 -0.00058 0.00296 0.00627 0.00761 Eigenvalues --- 0.00832 0.00857 0.01001 0.01201 0.01259 Eigenvalues --- 0.01360 0.01404 0.01552 0.01985 0.02049 Eigenvalues --- 0.02262 0.02400 0.02614 0.02901 0.02971 Eigenvalues --- 0.03091 0.03339 0.03431 0.03656 0.03732 Eigenvalues --- 0.03961 0.04339 0.04553 0.05410 0.06020 Eigenvalues --- 0.07108 0.07966 0.09207 0.09824 0.11487 Eigenvalues --- 0.12226 0.12975 0.13103 0.13573 0.17055 Eigenvalues --- 0.19048 0.19874 0.21184 0.24914 0.25154 Eigenvalues --- 0.26707 0.27165 0.27844 0.28578 0.28654 Eigenvalues --- 0.28903 0.30576 0.33096 0.36146 0.38180 Eigenvalues --- 0.39630 0.40417 0.40467 0.40594 0.40776 Eigenvalues --- 0.53004 0.63725 0.67358 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R24 1 0.35851 0.33418 0.25597 0.23382 0.22828 R27 R25 R30 D76 D97 1 0.22535 0.22365 0.17986 -0.12594 -0.11665 RFO step: Lambda0=8.740133034D-09 Lambda=-5.80718490D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.04266573 RMS(Int)= 0.00118148 Iteration 2 RMS(Cart)= 0.00107672 RMS(Int)= 0.00061530 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00061530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63464 -0.00003 0.00000 -0.00046 -0.00013 2.63450 R2 2.25209 -0.00004 0.00000 -0.00025 -0.00025 2.25184 R3 2.79821 -0.00002 0.00000 0.00177 0.00163 2.79985 R4 2.63486 -0.00013 0.00000 -0.01146 -0.01113 2.62372 R5 2.25207 -0.00007 0.00000 0.00054 0.00054 2.25261 R6 2.79853 -0.00008 0.00000 -0.01048 -0.01058 2.78795 R7 2.94837 -0.00002 0.00000 -0.00181 -0.00037 2.94801 R8 2.04422 -0.00004 0.00000 -0.00350 -0.00168 2.04254 R9 2.05032 0.00000 0.00000 0.00013 0.00013 2.05045 R10 2.86782 0.00003 0.00000 0.00611 0.00666 2.87448 R11 2.04404 0.00001 0.00000 0.00060 0.00060 2.04464 R12 2.05032 0.00000 0.00000 -0.00026 -0.00026 2.05006 R13 2.86810 -0.00001 0.00000 -0.00116 -0.00022 2.86788 R14 6.22812 0.00000 0.00000 0.20702 0.20492 6.43304 R15 2.02614 0.00000 0.00000 0.00026 0.00026 2.02640 R16 2.63837 0.00005 0.00000 0.00063 0.00139 2.63977 R17 2.59067 -0.00018 0.00000 -0.01137 -0.01099 2.57968 R18 2.02614 0.00000 0.00000 -0.00019 -0.00019 2.02595 R19 2.59038 -0.00003 0.00000 -0.00248 -0.00211 2.58827 R20 2.01281 -0.00003 0.00000 -0.00733 -0.00700 2.00581 R21 2.58913 0.00000 0.00000 0.00379 0.00551 2.59464 R22 4.21737 -0.00001 0.00000 -0.03570 -0.03595 4.18142 R23 4.94066 -0.00001 0.00000 -0.01377 -0.01368 4.92697 R24 5.57524 0.00000 0.00000 0.01505 0.01373 5.58897 R25 4.65120 -0.00001 0.00000 -0.05218 -0.05106 4.60014 R26 2.01279 -0.00001 0.00000 -0.00095 -0.00033 2.01246 R27 5.57611 -0.00001 0.00000 -0.03313 -0.03534 5.54077 R28 4.21542 -0.00001 0.00000 0.00916 0.00857 4.22400 R29 4.93767 -0.00001 0.00000 0.00922 0.00932 4.94699 R30 4.64948 -0.00001 0.00000 0.03774 0.03862 4.68810 R31 2.02958 0.00002 0.00000 0.00216 0.00291 2.03249 R32 2.02968 -0.00002 0.00000 -0.00045 0.00017 2.02985 A1 2.13843 0.00001 0.00000 0.00038 0.00048 2.13891 A2 1.85218 -0.00002 0.00000 -0.00111 -0.00133 1.85085 A3 2.29253 0.00001 0.00000 0.00072 0.00083 2.29336 A4 2.13862 -0.00004 0.00000 -0.00201 -0.00192 2.13670 A5 1.85197 0.00004 0.00000 0.00306 0.00287 1.85484 A6 2.29255 -0.00001 0.00000 -0.00107 -0.00097 2.29158 A7 1.93223 0.00001 0.00000 0.00054 0.00104 1.93327 A8 1.93852 0.00001 0.00000 0.00095 0.00165 1.94017 A9 1.89854 -0.00001 0.00000 0.00070 0.00144 1.89998 A10 1.96308 -0.00002 0.00000 0.00117 -0.00079 1.96228 A11 1.86324 0.00000 0.00000 0.00219 0.00151 1.86475 A12 1.93154 -0.00001 0.00000 -0.00525 -0.00452 1.92702 A13 1.86433 0.00002 0.00000 0.00041 0.00092 1.86525 A14 1.93851 0.00001 0.00000 0.00172 0.00187 1.94039 A15 1.89864 -0.00002 0.00000 0.00126 0.00182 1.90046 A16 1.96291 0.00002 0.00000 -0.00255 -0.00368 1.95923 A17 1.86315 0.00001 0.00000 -0.00096 -0.00116 1.86198 A18 1.93129 -0.00002 0.00000 -0.00318 -0.00284 1.92845 A19 1.86477 0.00001 0.00000 0.00397 0.00431 1.86908 A20 1.26438 0.00001 0.00000 -0.05595 -0.05629 1.20810 A21 2.08575 -0.00001 0.00000 -0.00255 -0.00243 2.08332 A22 2.09489 -0.00002 0.00000 -0.00488 -0.00475 2.09014 A23 2.07486 0.00004 0.00000 0.00560 0.00527 2.08012 A24 2.08579 0.00000 0.00000 -0.00080 -0.00074 2.08505 A25 2.07487 -0.00002 0.00000 -0.00443 -0.00472 2.07014 A26 2.09487 0.00002 0.00000 0.00500 0.00518 2.10005 A27 2.10321 0.00001 0.00000 -0.00207 -0.00176 2.10145 A28 1.88804 -0.00001 0.00000 -0.00453 -0.00456 1.88348 A29 1.64769 -0.00001 0.00000 0.02386 0.02466 1.67234 A30 1.48099 -0.00001 0.00000 0.04295 0.04381 1.52480 A31 1.92409 -0.00001 0.00000 -0.04090 -0.04084 1.88325 A32 1.50383 0.00001 0.00000 0.06702 0.06619 1.57002 A33 0.97329 0.00000 0.00000 -0.04172 -0.04056 0.93273 A34 1.23508 0.00000 0.00000 -0.02422 -0.02416 1.21091 A35 1.56353 0.00000 0.00000 -0.01885 -0.01869 1.54484 A36 0.69517 0.00000 0.00000 -0.01944 -0.01910 0.67607 A37 2.21542 0.00000 0.00000 0.00252 0.00235 2.21778 A38 1.31703 0.00000 0.00000 -0.02923 -0.02828 1.28875 A39 2.14675 0.00001 0.00000 0.04499 0.04458 2.19133 A40 2.29591 0.00000 0.00000 0.00043 -0.00208 2.29383 A41 1.07330 0.00000 0.00000 -0.00075 -0.00057 1.07273 A42 1.49142 0.00000 0.00000 0.00024 0.00055 1.49197 A43 1.88807 -0.00003 0.00000 0.00074 0.00054 1.88861 A44 2.10245 0.00004 0.00000 0.01843 0.01895 2.12141 A45 1.92365 -0.00003 0.00000 0.03103 0.03114 1.95479 A46 1.64786 0.00000 0.00000 -0.03227 -0.03158 1.61628 A47 1.48124 0.00001 0.00000 -0.04865 -0.04794 1.43329 A48 2.21583 -0.00001 0.00000 -0.01415 -0.01455 2.20128 A49 2.29674 0.00000 0.00000 -0.00014 -0.00207 2.29468 A50 2.14787 -0.00001 0.00000 -0.04747 -0.04833 2.09954 A51 1.31642 0.00001 0.00000 0.03963 0.04071 1.35713 A52 1.07329 0.00000 0.00000 0.00418 0.00457 1.07786 A53 1.49175 0.00000 0.00000 0.00324 0.00374 1.49549 A54 2.09692 0.00000 0.00000 0.01077 0.01031 2.10723 A55 1.63831 0.00000 0.00000 -0.00328 -0.00366 1.63464 A56 1.44086 0.00000 0.00000 0.01709 0.01735 1.45821 A57 1.44412 0.00000 0.00000 -0.02757 -0.02848 1.41564 A58 2.03495 0.00001 0.00000 -0.00431 -0.00341 2.03153 A59 1.70912 0.00000 0.00000 -0.00329 -0.00329 1.70583 A60 2.15467 -0.00001 0.00000 -0.00265 -0.00376 2.15091 A61 1.45029 0.00000 0.00000 0.01918 0.01954 1.46984 A62 2.08008 -0.00001 0.00000 -0.00776 -0.00800 2.07208 A63 0.81150 0.00000 0.00000 0.00637 0.00703 0.81854 A64 1.44949 0.00000 0.00000 -0.01296 -0.01252 1.43697 A65 2.17558 0.00000 0.00000 0.01573 0.01557 2.19114 A66 2.09669 -0.00001 0.00000 -0.01239 -0.01233 2.08436 A67 1.44474 0.00000 0.00000 0.02460 0.02419 1.46893 A68 1.63949 0.00000 0.00000 0.00032 -0.00011 1.63938 A69 1.44253 -0.00001 0.00000 -0.02438 -0.02424 1.41829 A70 2.03521 0.00000 0.00000 0.00221 0.00239 2.03760 A71 1.45062 -0.00002 0.00000 -0.01750 -0.01724 1.43338 A72 1.70903 -0.00001 0.00000 0.00846 0.00838 1.71741 A73 2.15468 -0.00001 0.00000 0.00804 0.00639 2.16107 A74 2.07991 0.00002 0.00000 0.00620 0.00605 2.08596 A75 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D15 0.08723 0.00000 0.00000 0.01969 0.01968 0.10691 D16 2.84509 0.00001 0.00000 0.02757 0.02762 2.87271 D17 -0.76756 0.00001 0.00000 0.01808 0.01760 -0.74996 D18 -1.83583 0.00001 0.00000 0.02933 0.03005 -1.80578 D19 -2.22053 0.00001 0.00000 0.03732 0.03804 -2.18249 D20 -3.06494 -0.00001 0.00000 0.01772 0.01758 -3.04736 D21 -0.30708 0.00000 0.00000 0.02560 0.02552 -0.28156 D22 2.36345 0.00000 0.00000 0.01611 0.01550 2.37895 D23 1.29518 0.00000 0.00000 0.02736 0.02795 1.32313 D24 0.91048 0.00000 0.00000 0.03534 0.03594 0.94642 D25 -0.00201 0.00000 0.00000 -0.09416 -0.09429 -0.09630 D26 2.04369 0.00000 0.00000 -0.09356 -0.09351 1.95018 D27 -2.17732 0.00001 0.00000 -0.08936 -0.08922 -2.26653 D28 -2.04777 0.00000 0.00000 -0.09781 -0.09797 -2.14574 D29 -0.00207 0.00001 0.00000 -0.09721 -0.09719 -0.09926 D30 2.06011 0.00001 0.00000 -0.09301 -0.09290 1.96721 D31 2.17375 -0.00001 0.00000 -0.09947 -0.09957 2.07418 D32 -2.06373 -0.00001 0.00000 -0.09887 -0.09879 -2.16252 D33 -0.00155 0.00000 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1.12597 D89 1.17785 -0.00002 0.00000 -0.04605 -0.04670 1.13115 D90 2.95104 0.00000 0.00000 0.00250 0.00218 2.95322 D91 2.79257 0.00001 0.00000 -0.00665 -0.00631 2.78627 D92 -2.13805 0.00000 0.00000 0.01472 0.01480 -2.12325 D93 -1.75824 0.00000 0.00000 -0.00402 -0.00433 -1.76256 D94 -1.71209 -0.00002 0.00000 -0.04488 -0.04529 -1.75738 D95 0.06110 0.00000 0.00000 0.00367 0.00359 0.06469 D96 0.00009 0.00000 0.00000 -0.01811 -0.01838 -0.01829 D97 -2.72579 -0.00002 0.00000 -0.03621 -0.03649 -2.76228 D98 1.73725 -0.00001 0.00000 -0.08662 -0.08638 1.65087 D99 -2.64502 0.00002 0.00000 0.03330 0.03433 -2.61068 D100 0.91230 0.00000 0.00000 0.01520 0.01622 0.92852 D101 -0.90786 0.00000 0.00000 -0.03521 -0.03367 -0.94153 D102 2.72699 0.00001 0.00000 -0.02941 -0.02920 2.69779 D103 0.00111 -0.00001 0.00000 -0.04751 -0.04731 -0.04619 D104 -1.81904 -0.00001 0.00000 -0.09792 -0.09720 -1.91623 D105 -1.73630 0.00001 0.00000 -0.07500 -0.07546 -1.81176 D106 1.82101 0.00000 0.00000 -0.09309 -0.09357 1.72744 D107 0.00085 0.00000 0.00000 -0.14350 -0.14346 -0.14261 D108 -3.06517 0.00001 0.00000 0.05332 0.05407 -3.01110 D109 -0.95033 0.00002 0.00000 0.06313 0.06334 -0.88700 D110 -0.38997 0.00000 0.00000 -0.01854 -0.01785 -0.40782 D111 1.72486 0.00000 0.00000 -0.00873 -0.00859 1.71628 D112 -1.13354 0.00000 0.00000 -0.00656 -0.00594 -1.13948 D113 0.98129 0.00000 0.00000 0.00326 0.00333 0.98462 D114 2.60898 0.00000 0.00000 0.02311 0.02302 2.63200 D115 0.48549 0.00001 0.00000 0.03740 0.03741 0.52291 D116 -2.16095 -0.00001 0.00000 -0.03329 -0.03324 -2.19418 D117 -1.62418 0.00000 0.00000 0.04297 0.04291 -1.58127 D118 -0.49115 0.00001 0.00000 -0.00187 -0.00127 -0.49242 D119 -2.61464 0.00002 0.00000 0.01241 0.01312 -2.60152 D120 1.02211 0.00000 0.00000 -0.05827 -0.05754 0.96457 D121 1.55888 0.00000 0.00000 0.01799 0.01861 1.57749 D122 -0.04741 0.00000 0.00000 0.02254 0.02298 -0.02443 D123 -2.17090 0.00001 0.00000 0.03682 0.03737 -2.13353 D124 1.46585 -0.00001 0.00000 -0.03386 -0.03328 1.43257 D125 2.00262 0.00000 0.00000 0.04240 0.04287 2.04548 D126 1.14549 0.00000 0.00000 -0.02955 -0.02986 1.11564 D127 -0.97800 0.00001 0.00000 -0.01527 -0.01546 -0.99346 D128 2.65875 0.00000 0.00000 -0.08595 -0.08612 2.57263 D129 -3.08767 0.00000 0.00000 -0.00969 -0.00997 -3.09764 D130 1.16373 0.00001 0.00000 -0.02826 -0.02847 1.13526 D131 -0.95975 0.00001 0.00000 -0.01398 -0.01408 -0.97384 D132 2.67699 0.00000 0.00000 -0.08466 -0.08473 2.59226 D133 -3.06942 0.00000 0.00000 -0.00840 -0.00859 -3.07801 D134 -2.60993 -0.00001 0.00000 0.02226 0.02248 -2.58745 D135 -0.48599 -0.00001 0.00000 0.03516 0.03477 -0.45123 D136 2.16170 -0.00002 0.00000 -0.02689 -0.02740 2.13431 D137 1.62384 -0.00002 0.00000 0.04384 0.04404 1.66787 D138 0.04602 0.00001 0.00000 0.03445 0.03382 0.07984 D139 2.16996 0.00001 0.00000 0.04735 0.04611 2.21607 D140 -1.46553 0.00000 0.00000 -0.01469 -0.01606 -1.48159 D141 -2.00340 0.00000 0.00000 0.05604 0.05537 -1.94802 D142 -1.14596 0.00000 0.00000 -0.03336 -0.03277 -1.17874 D143 0.97797 0.00000 0.00000 -0.02046 -0.02048 0.95749 D144 -2.65752 -0.00001 0.00000 -0.08251 -0.08265 -2.74016 D145 3.08780 0.00000 0.00000 -0.01178 -0.01122 3.07658 D146 -1.16424 0.00000 0.00000 -0.03263 -0.03212 -1.19636 D147 0.95969 0.00000 0.00000 -0.01973 -0.01983 0.93986 D148 -2.67579 -0.00001 0.00000 -0.08177 -0.08199 -2.75779 D149 3.06952 0.00000 0.00000 -0.01104 -0.01056 3.05896 D150 3.06422 -0.00003 0.00000 0.04867 0.04859 3.11281 D151 0.94939 -0.00001 0.00000 0.05988 0.05985 1.00924 D152 1.13320 0.00000 0.00000 -0.00412 -0.00406 1.12914 D153 -0.98163 0.00002 0.00000 0.00709 0.00719 -0.97443 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.221497 0.001800 NO RMS Displacement 0.042728 0.001200 NO Predicted change in Energy=-1.456559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783349 -0.450247 2.864269 2 6 0 1.937911 1.834459 2.877888 3 8 0 1.384385 0.724043 3.501009 4 8 0 1.619724 2.948827 3.156954 5 8 0 1.325304 -1.515636 3.138318 6 6 0 5.686782 1.286320 2.258799 7 6 0 5.566876 -0.260393 2.094617 8 1 0 5.626169 1.786130 1.302353 9 1 0 6.661256 1.520414 2.674651 10 1 0 5.350231 -0.528952 1.069132 11 1 0 6.520802 -0.714676 2.340667 12 6 0 4.248761 -0.266845 4.226936 13 1 0 3.768834 -0.833392 5.000612 14 6 0 4.293186 1.125908 4.324946 15 1 0 3.834848 1.610373 5.164347 16 6 0 2.820918 -0.052528 1.884243 17 1 0 3.080076 -0.699710 1.083853 18 6 0 2.920663 1.316678 1.906976 19 1 0 3.313303 1.930549 1.130372 20 6 0 4.533077 -0.859311 3.030411 21 1 0 4.333848 -1.909763 2.913530 22 6 0 4.650180 1.850189 3.218634 23 1 0 4.522869 2.916766 3.220643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289969 0.000000 3 O 1.394119 1.388415 0.000000 4 O 3.415573 1.192031 2.263498 0.000000 5 O 1.191621 3.415589 2.269625 4.474199 0.000000 6 C 4.314980 3.838979 4.513299 4.484594 5.258042 7 C 3.865680 4.262781 4.521093 5.196890 4.544873 8 H 4.712561 4.010971 4.894369 4.565415 5.724496 9 H 5.264356 4.738134 5.400226 5.262132 6.156701 10 H 3.993915 4.527829 4.817879 5.510956 4.631966 11 H 4.773630 5.271583 5.458854 6.173180 5.317046 12 C 2.822899 3.402269 3.116646 4.289201 3.360234 13 H 2.941583 3.869840 3.218696 4.724714 3.147131 14 C 3.304108 2.853654 3.049835 3.440151 4.146585 15 H 3.707447 2.979342 3.091447 3.275342 4.491607 16 C 1.481614 2.308192 2.297961 3.474305 2.439313 17 H 2.216667 3.308340 3.277970 4.443219 2.822372 18 C 2.309095 1.475319 2.291791 2.432858 3.476115 19 H 3.318937 2.225926 3.285772 2.830571 4.456475 20 C 2.784950 3.743601 3.555663 4.796411 3.276006 21 H 2.938989 4.445332 3.997674 5.570603 3.042565 22 C 3.692737 2.733634 3.466029 3.224046 4.731810 23 H 4.355313 2.823274 3.838844 2.904021 5.466021 6 7 8 9 10 6 C 0.000000 7 C 1.560017 0.000000 8 H 1.080867 2.195325 0.000000 9 H 1.085049 2.169189 1.739313 0.000000 10 H 2.196312 1.081979 2.343104 2.914855 0.000000 11 H 2.169395 1.084845 2.851753 2.264267 1.738255 12 C 2.890292 2.506841 3.829509 3.379943 3.354648 13 H 3.960964 3.464980 4.897826 4.395066 4.248533 14 C 2.497360 2.918644 3.368798 2.913222 3.802135 15 H 3.460763 3.990354 4.260835 3.767660 4.862497 16 C 3.185276 2.761838 3.404217 4.224582 2.699780 17 H 3.481340 2.720076 3.565071 4.503825 2.276616 18 C 2.788569 3.086228 2.811711 3.823986 3.164038 19 H 2.705879 3.287641 2.323743 3.709690 3.194052 20 C 2.555416 1.517614 3.343560 3.212289 2.150231 21 H 3.531862 2.216167 4.233864 4.152109 2.518229 22 C 1.521111 2.560919 2.151463 2.109288 3.281881 23 H 2.222205 3.528771 2.485044 2.611629 4.145661 11 12 13 14 15 11 H 0.000000 12 C 2.986760 0.000000 13 H 3.829194 1.072324 0.000000 14 C 3.505337 1.396904 2.137832 0.000000 15 H 4.537992 2.138693 2.450133 1.072088 0.000000 16 C 3.786278 2.751887 3.349634 3.084366 3.814758 17 H 3.663113 3.381149 3.979103 3.912697 4.749378 18 C 4.156380 3.107026 3.861706 2.786896 3.395947 19 H 4.330136 3.910541 4.777617 3.436993 4.080131 20 C 2.108960 1.365110 2.113393 2.382113 3.337745 21 H 2.557180 2.105102 2.415311 3.347991 4.207913 22 C 3.293720 2.379000 3.339733 1.369654 2.123223 23 H 4.237154 3.350096 4.219069 2.116462 2.440906 16 17 18 19 20 16 C 0.000000 17 H 1.061429 0.000000 18 C 1.373023 2.183751 0.000000 19 H 2.177925 2.640988 1.064949 0.000000 20 C 2.212711 2.434291 2.932050 3.589055 0.000000 21 H 2.607242 2.526636 3.663355 4.355360 1.075547 22 C 2.957555 3.677568 2.235243 2.480834 2.718554 23 H 3.674141 4.441444 2.617837 2.608622 3.780880 21 22 23 21 H 0.000000 22 C 3.785551 0.000000 23 H 4.839983 1.074150 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 -1.454787 -1.137225 -0.217043 2 6 0 -1.444808 1.152691 -0.229003 3 8 0 -1.990668 0.016565 0.353191 4 8 0 -1.859202 2.247682 -0.004934 5 8 0 -1.871992 -2.226384 0.027161 6 6 0 2.375146 0.837382 -0.444172 7 6 0 2.369520 -0.715627 -0.591759 8 1 0 2.384443 1.321187 -1.410670 9 1 0 3.284074 1.137898 0.066584 10 1 0 2.278964 -1.009321 -1.629170 11 1 0 3.318683 -1.105323 -0.239459 12 6 0 0.837567 -0.781317 1.391435 13 1 0 0.315130 -1.368280 2.121102 14 6 0 0.784799 0.612480 1.468162 15 1 0 0.211561 1.076460 2.246297 16 6 0 -0.346701 -0.685599 -1.090747 17 1 0 0.034860 -1.324194 -1.847873 18 6 0 -0.335188 0.687352 -1.082684 19 1 0 0.097981 1.315943 -1.825216 20 6 0 1.282330 -1.368303 0.242019 21 1 0 1.162161 -2.430599 0.124169 22 6 0 1.210378 1.345154 0.392047 23 1 0 1.017521 2.401404 0.361363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386184 0.8998891 0.6758533 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.9911847317 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609998243 A.U. after 13 cycles Convg = 0.7277D-08 -V/T = 2.0019 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 -0.000576253 -0.000642518 -0.000276984 2 6 0.000051942 0.004375743 -0.000405183 3 8 -0.001805376 -0.003918623 0.001313671 4 8 -0.000091517 0.001215063 0.000195429 5 8 0.000000249 0.000351796 -0.000035227 6 6 -0.001173519 0.000470688 0.000566312 7 6 0.000354682 0.000487038 -0.000202620 8 1 0.000196588 -0.000313539 -0.000746443 9 1 -0.000251003 0.000091116 0.000235759 10 1 0.000356455 0.000076903 0.000051703 11 1 0.000116798 0.000284337 0.000182631 12 6 -0.001661605 0.004052933 0.006787475 13 1 0.000241047 0.000038047 0.000236872 14 6 -0.000682991 -0.000945038 0.000191282 15 1 0.000251189 0.000037281 0.000073300 16 6 -0.000793159 0.003224845 0.002732519 17 1 0.000866084 -0.001650172 -0.002322360 18 6 0.002252202 -0.004073782 -0.001732614 19 1 -0.001180189 0.001305253 0.000556761 20 6 0.001197235 -0.004481497 -0.005197227 21 1 -0.000065710 0.000981700 -0.000675344 22 6 0.002577473 -0.000635617 -0.001614024 23 1 -0.000180622 -0.000331958 0.000084311 ------------------------------------------------------------------- Cartesian Forces: Max 0.006787475 RMS 0.001816049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006441920 RMS 0.000597628 Search for a saddle point. Step number 36 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 18 19 21 22 25 26 29 30 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02893 0.00062 0.00227 0.00489 0.00752 Eigenvalues --- 0.00798 0.00889 0.01067 0.01177 0.01236 Eigenvalues --- 0.01385 0.01411 0.01557 0.01989 0.02159 Eigenvalues --- 0.02277 0.02395 0.02503 0.02871 0.03012 Eigenvalues --- 0.03088 0.03339 0.03385 0.03661 0.03707 Eigenvalues --- 0.03952 0.04264 0.04543 0.05372 0.06017 Eigenvalues --- 0.07113 0.07892 0.09217 0.09842 0.11406 Eigenvalues --- 0.12218 0.12921 0.13234 0.13502 0.17144 Eigenvalues --- 0.18775 0.19866 0.21256 0.24907 0.24929 Eigenvalues --- 0.26512 0.27070 0.27841 0.28254 0.28780 Eigenvalues --- 0.28882 0.30296 0.33079 0.36276 0.37957 Eigenvalues --- 0.39630 0.40414 0.40471 0.40598 0.40772 Eigenvalues --- 0.52879 0.63758 0.67383 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R24 1 0.35930 0.33165 0.25572 0.23071 0.22994 R25 R27 R30 D76 D97 1 0.22440 0.22278 0.17260 -0.12342 -0.12149 RFO step: Lambda0=1.751242231D-05 Lambda=-6.15767406D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02251293 RMS(Int)= 0.00034891 Iteration 2 RMS(Cart)= 0.00033185 RMS(Int)= 0.00017600 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63450 -0.00024 0.00000 -0.00210 -0.00201 2.63249 R2 2.25184 -0.00032 0.00000 0.00060 0.00060 2.25243 R3 2.79985 0.00074 0.00000 -0.00016 -0.00019 2.79965 R4 2.62372 0.00386 0.00000 0.01400 0.01410 2.63782 R5 2.25261 0.00121 0.00000 -0.00038 -0.00038 2.25223 R6 2.78795 0.00239 0.00000 0.01090 0.01087 2.79882 R7 2.94801 -0.00018 0.00000 -0.00135 -0.00098 2.94703 R8 2.04254 0.00033 0.00000 0.00128 0.00182 2.04436 R9 2.05045 -0.00012 0.00000 -0.00018 -0.00018 2.05026 R10 2.87448 -0.00074 0.00000 -0.00811 -0.00802 2.86647 R11 2.04464 -0.00014 0.00000 -0.00045 -0.00045 2.04420 R12 2.05006 0.00003 0.00000 0.00028 0.00028 2.05034 R13 2.86788 0.00061 0.00000 0.00019 0.00045 2.86833 R14 6.43304 -0.00017 0.00000 -0.09848 -0.09905 6.33399 R15 2.02640 0.00004 0.00000 -0.00021 -0.00021 2.02619 R16 2.63977 -0.00161 0.00000 -0.00185 -0.00163 2.63814 R17 2.57968 0.00644 0.00000 0.01323 0.01334 2.59302 R18 2.02595 -0.00003 0.00000 0.00015 0.00015 2.02610 R19 2.58827 0.00104 0.00000 0.00207 0.00217 2.59045 R20 2.00581 0.00232 0.00000 0.00801 0.00809 2.01390 R21 2.59464 -0.00049 0.00000 -0.00652 -0.00605 2.58858 R22 4.18142 0.00017 0.00000 0.02927 0.02917 4.21059 R23 4.92697 -0.00016 0.00000 0.01332 0.01334 4.94031 R24 5.58897 0.00022 0.00000 -0.00187 -0.00227 5.58670 R25 4.60014 0.00060 0.00000 0.04140 0.04169 4.64183 R26 2.01246 -0.00011 0.00000 0.00067 0.00088 2.01335 R27 5.54077 0.00008 0.00000 0.02383 0.02331 5.56408 R28 4.22400 0.00040 0.00000 -0.00021 -0.00043 4.22357 R29 4.94699 0.00017 0.00000 -0.00016 -0.00021 4.94679 R30 4.68810 0.00006 0.00000 -0.01510 -0.01476 4.67333 R31 2.03249 -0.00080 0.00000 -0.00301 -0.00282 2.02967 R32 2.02985 -0.00044 0.00000 -0.00030 -0.00012 2.02973 A1 2.13891 -0.00046 0.00000 -0.00019 -0.00016 2.13875 A2 1.85085 0.00063 0.00000 0.00211 0.00206 1.85291 A3 2.29336 -0.00017 0.00000 -0.00190 -0.00188 2.29148 A4 2.13670 0.00079 0.00000 0.00193 0.00196 2.13866 A5 1.85484 -0.00103 0.00000 -0.00398 -0.00405 1.85079 A6 2.29158 0.00025 0.00000 0.00209 0.00212 2.29370 A7 1.93327 -0.00034 0.00000 -0.00116 -0.00102 1.93225 A8 1.94017 -0.00032 0.00000 -0.00262 -0.00242 1.93775 A9 1.89998 0.00004 0.00000 -0.00075 -0.00055 1.89943 A10 1.96228 0.00041 0.00000 0.00112 0.00058 1.96286 A11 1.86475 0.00010 0.00000 0.00010 -0.00008 1.86467 A12 1.92702 0.00016 0.00000 0.00396 0.00415 1.93117 A13 1.86525 -0.00041 0.00000 -0.00191 -0.00177 1.86348 A14 1.94039 -0.00015 0.00000 -0.00184 -0.00180 1.93859 A15 1.90046 -0.00005 0.00000 -0.00199 -0.00186 1.89860 A16 1.95923 -0.00003 0.00000 0.00428 0.00399 1.96323 A17 1.86198 -0.00002 0.00000 0.00078 0.00073 1.86271 A18 1.92845 0.00017 0.00000 0.00052 0.00058 1.92902 A19 1.86908 0.00009 0.00000 -0.00199 -0.00187 1.86721 A20 1.20810 -0.00001 0.00000 0.02987 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-0.69058 -0.00027 0.00000 -0.00578 -0.00594 -0.69651 D71 0.78656 -0.00027 0.00000 -0.01688 -0.01674 0.76983 D72 -0.01545 0.00000 0.00000 0.00907 0.00905 -0.00640 D73 -2.90620 -0.00008 0.00000 0.00549 0.00553 -2.90066 D74 2.86662 0.00012 0.00000 0.01711 0.01701 2.88363 D75 -0.02413 0.00004 0.00000 0.01353 0.01350 -0.01063 D76 -2.80618 -0.00003 0.00000 0.00688 0.00673 -2.79945 D77 1.74989 0.00013 0.00000 0.00628 0.00630 1.75619 D78 1.67067 0.00011 0.00000 0.02311 0.02309 1.69376 D79 2.14955 0.00004 0.00000 -0.00405 -0.00396 2.14559 D80 -0.07826 0.00007 0.00000 0.01248 0.01255 -0.06571 D81 0.59598 -0.00010 0.00000 -0.00112 -0.00120 0.59477 D82 -1.13115 0.00005 0.00000 -0.00172 -0.00163 -1.13278 D83 -1.21037 0.00003 0.00000 0.01511 0.01516 -1.19521 D84 -0.73148 -0.00004 0.00000 -0.01206 -0.01189 -0.74338 D85 -2.95929 -0.00001 0.00000 0.00448 0.00462 -2.95468 D86 -0.60839 -0.00019 0.00000 0.00389 0.00390 -0.60449 D87 0.76528 -0.00007 0.00000 -0.00521 -0.00526 0.76001 D88 1.12597 -0.00007 0.00000 0.00388 0.00372 1.12969 D89 1.13115 0.00045 0.00000 0.02943 0.02918 1.16033 D90 2.95322 -0.00008 0.00000 -0.00088 -0.00096 2.95226 D91 2.78627 -0.00028 0.00000 -0.00023 -0.00014 2.78613 D92 -2.12325 -0.00017 0.00000 -0.00934 -0.00930 -2.13256 D93 -1.76256 -0.00016 0.00000 -0.00024 -0.00032 -1.76288 D94 -1.75738 0.00036 0.00000 0.02530 0.02514 -1.73224 D95 0.06469 -0.00017 0.00000 -0.00500 -0.00500 0.05969 D96 -0.01829 0.00003 0.00000 0.00810 0.00804 -0.01025 D97 -2.76228 0.00052 0.00000 0.02648 0.02649 -2.73578 D98 1.65087 0.00028 0.00000 0.04414 0.04426 1.69512 D99 -2.61068 -0.00033 0.00000 -0.02107 -0.02078 -2.63146 D100 0.92852 0.00017 0.00000 -0.00269 -0.00233 0.92619 D101 -0.94153 -0.00008 0.00000 0.01497 0.01543 -0.92609 D102 2.69779 -0.00014 0.00000 0.00945 0.00949 2.70729 D103 -0.04619 0.00036 0.00000 0.02783 0.02794 -0.01825 D104 -1.91623 0.00011 0.00000 0.04549 0.04571 -1.87053 D105 -1.81176 -0.00055 0.00000 0.03167 0.03150 -1.78027 D106 1.72744 -0.00006 0.00000 0.05004 0.04995 1.77738 D107 -0.14261 -0.00030 0.00000 0.06771 0.06771 -0.07489 D108 -3.01110 -0.00017 0.00000 -0.02715 -0.02693 -3.03803 D109 -0.88700 -0.00058 0.00000 -0.03275 -0.03267 -0.91967 D110 -0.40782 0.00028 0.00000 0.01100 0.01120 -0.39662 D111 1.71628 -0.00013 0.00000 0.00540 0.00545 1.72173 D112 -1.13948 0.00034 0.00000 0.00520 0.00539 -1.13409 D113 0.98462 -0.00007 0.00000 -0.00040 -0.00036 0.98427 D114 2.63200 -0.00007 0.00000 -0.01078 -0.01081 2.62119 D115 0.52291 -0.00046 0.00000 -0.01963 -0.01966 0.50325 D116 -2.19418 0.00011 0.00000 0.02099 0.02098 -2.17321 D117 -1.58127 -0.00001 0.00000 -0.01889 -0.01892 -1.60019 D118 -0.49242 -0.00008 0.00000 0.00053 0.00073 -0.49169 D119 -2.60152 -0.00047 0.00000 -0.00832 -0.00812 -2.60964 D120 0.96457 0.00010 0.00000 0.03230 0.03252 0.99709 D121 1.57749 -0.00002 0.00000 -0.00757 -0.00737 1.57011 D122 -0.02443 0.00006 0.00000 -0.01356 -0.01345 -0.03788 D123 -2.13353 -0.00033 0.00000 -0.02241 -0.02230 -2.15583 D124 1.43257 0.00024 0.00000 0.01821 0.01834 1.45091 D125 2.04548 0.00013 0.00000 -0.02166 -0.02155 2.02393 D126 1.11564 -0.00006 0.00000 0.01534 0.01525 1.13089 D127 -0.99346 -0.00045 0.00000 0.00648 0.00640 -0.98706 D128 2.57263 0.00012 0.00000 0.04711 0.04704 2.61967 D129 -3.09764 0.00000 0.00000 0.00723 0.00715 -3.09049 D130 1.13526 -0.00010 0.00000 0.01271 0.01265 1.14791 D131 -0.97384 -0.00049 0.00000 0.00386 0.00380 -0.97004 D132 2.59226 0.00008 0.00000 0.04449 0.04444 2.63670 D133 -3.07801 -0.00004 0.00000 0.00461 0.00454 -3.07347 D134 -2.58745 0.00035 0.00000 -0.01002 -0.00999 -2.59744 D135 -0.45123 -0.00001 0.00000 -0.01625 -0.01638 -0.46761 D136 2.13431 0.00040 0.00000 0.01300 0.01285 2.14716 D137 1.66787 0.00015 0.00000 -0.01769 -0.01763 1.65025 D138 0.07984 -0.00006 0.00000 -0.01955 -0.01986 0.05999 D139 2.21607 -0.00043 0.00000 -0.02578 -0.02624 2.18982 D140 -1.48159 -0.00002 0.00000 0.00348 0.00299 -1.47860 D141 -1.94802 -0.00027 0.00000 -0.02722 -0.02749 -1.97551 D142 -1.17874 0.00029 0.00000 0.01851 0.01863 -1.16011 D143 0.95749 -0.00007 0.00000 0.01227 0.01224 0.96973 D144 -2.74016 0.00034 0.00000 0.04153 0.04147 -2.69869 D145 3.07658 0.00009 0.00000 0.01083 0.01100 3.08758 D146 -1.19636 0.00029 0.00000 0.01753 0.01762 -1.17874 D147 0.93986 -0.00007 0.00000 0.01129 0.01123 0.95110 D148 -2.75779 0.00033 0.00000 0.04055 0.04046 -2.71732 D149 3.05896 0.00008 0.00000 0.00985 0.00999 3.06895 D150 3.11281 0.00042 0.00000 -0.02177 -0.02176 3.09105 D151 1.00924 -0.00007 0.00000 -0.02935 -0.02935 0.97989 D152 1.12914 -0.00006 0.00000 0.00271 0.00276 1.13190 D153 -0.97443 -0.00054 0.00000 -0.00487 -0.00483 -0.97926 Item Value Threshold Converged? Maximum Force 0.006442 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.117999 0.001800 NO RMS Displacement 0.022498 0.001200 NO Predicted change in Energy=-3.388874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779323 -0.461928 2.833777 2 6 0 1.924962 1.826746 2.905375 3 8 0 1.366997 0.691953 3.496462 4 8 0 1.604576 2.932810 3.212666 5 8 0 1.325521 -1.537180 3.075875 6 6 0 5.682472 1.275678 2.238242 7 6 0 5.577886 -0.275415 2.114918 8 1 0 5.594990 1.748850 1.269319 9 1 0 6.663444 1.530837 2.625165 10 1 0 5.389359 -0.572427 1.091978 11 1 0 6.529756 -0.713235 2.396810 12 6 0 4.241852 -0.255304 4.238386 13 1 0 3.755036 -0.809426 5.016590 14 6 0 4.306667 1.136753 4.321536 15 1 0 3.863358 1.636213 5.160321 16 6 0 2.821843 -0.034789 1.871704 17 1 0 3.093732 -0.665985 1.057210 18 6 0 2.914345 1.331014 1.921026 19 1 0 3.286800 1.976048 1.159238 20 6 0 4.528375 -0.861940 3.041414 21 1 0 4.314892 -1.907504 2.919710 22 6 0 4.666763 1.849834 3.207556 23 1 0 4.550401 2.917600 3.208877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294420 0.000000 3 O 1.393056 1.395873 0.000000 4 O 3.420284 1.191828 2.271217 0.000000 5 O 1.191937 3.421168 2.268842 4.480780 0.000000 6 C 4.313758 3.855856 4.532899 4.508306 5.253267 7 C 3.870481 4.288094 4.536082 5.223499 4.538512 8 H 4.679143 4.018936 4.894192 4.593665 5.682428 9 H 5.279135 4.755974 5.432792 5.282313 6.173272 10 H 4.009792 4.587645 4.853822 5.577507 4.623999 11 H 4.777103 5.283396 5.462405 6.181963 5.312633 12 C 2.842475 3.388189 3.116494 4.262792 3.391109 13 H 2.964603 3.841328 3.204319 4.677922 3.193515 14 C 3.340161 2.855542 3.085491 3.428806 4.193902 15 H 3.762739 2.979674 3.145135 3.252172 4.566831 16 C 1.481512 2.310450 2.298818 3.476573 2.438480 17 H 2.219346 3.315938 3.282614 4.451393 2.821446 18 C 2.309984 1.481071 2.298843 2.439176 3.476286 19 H 3.319683 2.219434 3.285903 2.821673 4.456779 20 C 2.785751 3.745036 3.551895 4.793543 3.273439 21 H 2.919963 4.433575 3.972392 5.555203 3.016267 22 C 3.717696 2.758499 3.508933 3.248054 4.759527 23 H 4.386431 2.859196 3.894903 2.945866 5.501145 6 7 8 9 10 6 C 0.000000 7 C 1.559499 0.000000 8 H 1.081830 2.193850 0.000000 9 H 1.084952 2.168256 1.739954 0.000000 10 H 2.194386 1.081742 2.337106 2.897874 0.000000 11 H 2.167674 1.084992 2.864767 2.259620 1.738654 12 C 2.901701 2.508885 3.829226 3.414219 3.364108 13 H 3.972643 3.468090 4.896146 4.433349 4.257906 14 C 2.500451 2.911937 3.369045 2.930422 3.810980 15 H 3.460882 3.983516 4.260414 3.778703 4.874236 16 C 3.167786 2.777197 3.351802 4.216252 2.736634 17 H 3.444774 2.728060 3.483204 4.475193 2.297796 18 C 2.786793 3.116514 2.790191 3.819880 3.230496 19 H 2.719193 3.351341 2.321955 3.707948 3.304543 20 C 2.558601 1.517854 3.330798 3.233754 2.150677 21 H 3.530909 2.215075 4.210862 4.174283 2.505497 22 C 1.516868 2.557476 2.151410 2.104204 3.296235 23 H 2.218023 3.528146 2.493798 2.593990 4.167182 11 12 13 14 15 11 H 0.000000 12 C 2.972476 0.000000 13 H 3.817273 1.072214 0.000000 14 C 3.474069 1.396044 2.138928 0.000000 15 H 4.501842 2.138003 2.452253 1.072167 0.000000 16 C 3.805870 2.768796 3.370641 3.094978 3.833014 17 H 3.688228 3.406863 4.016789 3.921339 4.767385 18 C 4.180493 3.106257 3.856263 2.781861 3.389218 19 H 4.390967 3.920741 4.780929 3.427051 4.056670 20 C 2.107880 1.372167 2.121822 2.383829 3.342570 21 H 2.570083 2.115184 2.432307 3.351520 4.216888 22 C 3.270685 2.382177 3.342980 1.370805 2.122353 23 H 4.214293 3.349986 4.217956 2.113961 2.433539 16 17 18 19 20 16 C 0.000000 17 H 1.065708 0.000000 18 C 1.369819 2.183200 0.000000 19 H 2.183405 2.651042 1.065417 0.000000 20 C 2.228150 2.456352 2.944386 3.624676 0.000000 21 H 2.614302 2.549806 3.667001 4.386139 1.074053 22 C 2.956354 3.664391 2.235018 2.473021 2.720381 23 H 3.673219 4.426470 2.617727 2.585387 3.783312 21 22 23 21 H 0.000000 22 C 3.784740 0.000000 23 H 4.839494 1.074088 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 -1.459705 -1.141704 -0.218507 2 6 0 -1.452450 1.152699 -0.223945 3 8 0 -2.002753 0.006874 0.352870 4 8 0 -1.865002 2.247102 0.005262 5 8 0 -1.874130 -2.233647 0.019455 6 6 0 2.378894 0.807959 -0.487728 7 6 0 2.375811 -0.749907 -0.558995 8 1 0 2.364574 1.241858 -1.478628 9 1 0 3.298886 1.135036 -0.014698 10 1 0 2.310446 -1.092287 -1.583040 11 1 0 3.317054 -1.119461 -0.165676 12 6 0 0.829926 -0.738816 1.417017 13 1 0 0.298086 -1.294720 2.163850 14 6 0 0.806671 0.656627 1.450691 15 1 0 0.251961 1.156453 2.220115 16 6 0 -0.349913 -0.685047 -1.087244 17 1 0 0.039552 -1.325851 -1.844488 18 6 0 -0.340709 0.684736 -1.083372 19 1 0 0.070710 1.324962 -1.828999 20 6 0 1.271783 -1.367195 0.280027 21 1 0 1.131668 -2.427293 0.179275 22 6 0 1.238096 1.352052 0.350981 23 1 0 1.061736 2.410239 0.298034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362081 0.8945520 0.6723269 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5492703487 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610312223 A.U. after 13 cycles Convg = 0.3718D-08 -V/T = 2.0019 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 -0.000127289 -0.000408649 -0.000079497 2 6 0.000129470 -0.000696573 0.000073897 3 8 0.000131903 0.000858023 -0.000071411 4 8 0.000116238 -0.000420233 0.000031363 5 8 0.000139388 0.000335497 -0.000129631 6 6 -0.000153784 0.000108402 -0.000485514 7 6 0.000148014 -0.000140620 -0.000073538 8 1 0.000115619 -0.000102771 0.000102708 9 1 0.000055353 0.000022111 -0.000059949 10 1 0.000176981 -0.000083035 -0.000007833 11 1 -0.000049013 0.000002072 0.000088870 12 6 0.000471834 -0.000380165 -0.000916218 13 1 0.000034897 -0.000008632 -0.000031505 14 6 -0.000195623 0.000052909 -0.000107201 15 1 -0.000014518 0.000060200 -0.000044269 16 6 0.000260079 -0.000794041 -0.000473793 17 1 0.000305151 0.000208879 0.000456553 18 6 -0.000685238 0.001218397 0.000439210 19 1 0.000013917 -0.000253118 0.000135114 20 6 -0.000501458 0.000431907 0.000637521 21 1 -0.000263475 0.000019501 0.000147818 22 6 -0.000067680 0.000064554 0.000454234 23 1 -0.000040766 -0.000094616 -0.000086931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218397 RMS 0.000343423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000857065 RMS 0.000106017 Search for a saddle point. Step number 37 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 18 19 21 22 25 26 27 28 29 30 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02889 -0.00002 0.00295 0.00599 0.00780 Eigenvalues --- 0.00860 0.00883 0.01081 0.01173 0.01240 Eigenvalues --- 0.01393 0.01413 0.01555 0.01989 0.02151 Eigenvalues --- 0.02274 0.02399 0.02562 0.02888 0.03030 Eigenvalues --- 0.03102 0.03350 0.03393 0.03673 0.03750 Eigenvalues --- 0.03960 0.04309 0.04565 0.05407 0.06034 Eigenvalues --- 0.07114 0.07946 0.09258 0.09882 0.11467 Eigenvalues --- 0.12235 0.12987 0.13269 0.13568 0.17269 Eigenvalues --- 0.18956 0.19947 0.21315 0.24986 0.25030 Eigenvalues --- 0.26639 0.27135 0.28013 0.28451 0.28829 Eigenvalues --- 0.29164 0.30436 0.33244 0.36429 0.38150 Eigenvalues --- 0.39630 0.40417 0.40479 0.40602 0.40779 Eigenvalues --- 0.52970 0.63768 0.67485 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R24 R23 1 0.36237 0.32773 0.25951 0.23153 0.22641 R27 R25 R30 D76 D97 1 0.22133 0.21889 0.17674 -0.12315 -0.12185 RFO step: Lambda0=3.572535974D-09 Lambda=-3.40651612D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.04011781 RMS(Int)= 0.00200501 Iteration 2 RMS(Cart)= 0.00210975 RMS(Int)= 0.00053309 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00053308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00024 0.00000 0.00635 0.00658 2.63907 R2 2.25243 -0.00038 0.00000 -0.00290 -0.00290 2.24954 R3 2.79965 -0.00012 0.00000 -0.00309 -0.00324 2.79641 R4 2.63782 -0.00065 0.00000 -0.01339 -0.01310 2.62471 R5 2.25223 -0.00041 0.00000 -0.00084 -0.00084 2.25138 R6 2.79882 -0.00046 0.00000 -0.00527 -0.00532 2.79350 R7 2.94703 0.00006 0.00000 0.00246 0.00392 2.95094 R8 2.04436 -0.00013 0.00000 -0.00091 0.00052 2.04488 R9 2.05026 0.00003 0.00000 0.00021 0.00021 2.05048 R10 2.86647 0.00023 0.00000 0.00690 0.00734 2.87381 R11 2.04420 0.00000 0.00000 -0.00015 -0.00015 2.04404 R12 2.05034 -0.00002 0.00000 -0.00016 -0.00016 2.05017 R13 2.86833 0.00011 0.00000 -0.00013 0.00081 2.86914 R14 6.33399 0.00010 0.00000 -0.22847 -0.23037 6.10362 R15 2.02619 -0.00003 0.00000 -0.00012 -0.00012 2.02607 R16 2.63814 0.00014 0.00000 0.00112 0.00161 2.63975 R17 2.59302 -0.00086 0.00000 -0.01060 -0.01033 2.58269 R18 2.02610 0.00000 0.00000 0.00005 0.00005 2.02615 R19 2.59045 -0.00024 0.00000 -0.00129 -0.00108 2.58937 R20 2.01390 -0.00028 0.00000 -0.00380 -0.00359 2.01031 R21 2.58858 0.00024 0.00000 0.00360 0.00505 2.59363 R22 4.21059 -0.00010 0.00000 0.01142 0.01126 4.22185 R23 4.94031 -0.00011 0.00000 0.00095 0.00100 4.94132 R24 5.58670 0.00000 0.00000 -0.02490 -0.02572 5.56099 R25 4.64183 -0.00020 0.00000 0.00837 0.00927 4.65110 R26 2.01335 -0.00015 0.00000 -0.00234 -0.00195 2.01140 R27 5.56408 0.00006 0.00000 0.03197 0.02997 5.59406 R28 4.22357 -0.00005 0.00000 -0.01341 -0.01351 4.21007 R29 4.94679 -0.00013 0.00000 -0.01336 -0.01300 4.93378 R30 4.67333 -0.00008 0.00000 -0.02924 -0.02914 4.64420 R31 2.02967 0.00008 0.00000 -0.00004 0.00066 2.03032 R32 2.02973 0.00000 0.00000 -0.00138 -0.00098 2.02876 A1 2.13875 0.00009 0.00000 -0.00085 -0.00074 2.13801 A2 1.85291 -0.00010 0.00000 -0.00257 -0.00281 1.85010 A3 2.29148 0.00001 0.00000 0.00339 0.00350 2.29499 A4 2.13866 -0.00024 0.00000 -0.00184 -0.00180 2.13685 A5 1.85079 0.00025 0.00000 0.00512 0.00504 1.85583 A6 2.29370 -0.00001 0.00000 -0.00328 -0.00323 2.29046 A7 1.93225 0.00000 0.00000 -0.00021 0.00019 1.93243 A8 1.93775 0.00002 0.00000 -0.00116 -0.00038 1.93737 A9 1.89943 -0.00002 0.00000 -0.00128 -0.00054 1.89889 A10 1.96286 -0.00005 0.00000 0.00074 -0.00129 1.96158 A11 1.86467 -0.00002 0.00000 -0.00210 -0.00281 1.86186 A12 1.93117 0.00005 0.00000 0.00105 0.00175 1.93293 A13 1.86348 0.00000 0.00000 0.00270 0.00327 1.86675 A14 1.93859 0.00001 0.00000 -0.00114 -0.00078 1.93781 A15 1.89860 0.00005 0.00000 0.00146 0.00206 1.90066 A16 1.96323 -0.00006 0.00000 0.00081 -0.00076 1.96247 A17 1.86271 -0.00003 0.00000 0.00056 0.00029 1.86300 A18 1.92902 0.00005 0.00000 0.00459 0.00520 1.93422 A19 1.86721 -0.00002 0.00000 -0.00654 -0.00622 1.86099 A20 1.23787 -0.00001 0.00000 0.05984 0.05952 1.29739 A21 2.08653 -0.00009 0.00000 -0.00279 -0.00267 2.08387 A22 2.09376 -0.00014 0.00000 0.00182 0.00193 2.09569 A23 2.07499 0.00023 0.00000 0.00161 0.00134 2.07632 A24 2.08508 0.00012 0.00000 0.00166 0.00178 2.08685 A25 2.07430 -0.00010 0.00000 0.00167 0.00133 2.07563 A26 2.09676 -0.00002 0.00000 -0.00484 -0.00465 2.09210 A27 2.10027 0.00010 0.00000 0.00732 0.00739 2.10766 A28 1.88768 -0.00010 0.00000 -0.00082 -0.00080 1.88688 A29 1.66194 0.00000 0.00000 -0.02574 -0.02500 1.63693 A30 1.50578 -0.00001 0.00000 -0.04454 -0.04381 1.46197 A31 1.90657 -0.00005 0.00000 0.03156 0.03174 1.93831 A32 1.53753 -0.00007 0.00000 -0.06636 -0.06702 1.47052 A33 0.95209 0.00007 0.00000 0.04058 0.04162 0.99371 A34 1.22199 -0.00002 0.00000 0.02765 0.02758 1.24957 A35 1.55152 0.00001 0.00000 0.02458 0.02461 1.57613 A36 0.68513 0.00002 0.00000 0.02248 0.02275 0.70788 A37 2.21534 0.00002 0.00000 -0.00049 -0.00055 2.21479 A38 1.30405 0.00001 0.00000 0.01990 0.02085 1.32490 A39 2.16965 -0.00004 0.00000 -0.04383 -0.04416 2.12549 A40 2.29326 0.00002 0.00000 0.01024 0.00784 2.30110 A41 1.07183 -0.00002 0.00000 0.00410 0.00412 1.07595 A42 1.48982 0.00001 0.00000 0.00430 0.00447 1.49429 A43 1.88867 -0.00004 0.00000 -0.00171 -0.00202 1.88665 A44 2.10145 0.00019 0.00000 0.00923 0.00944 2.11090 A45 1.94183 -0.00012 0.00000 -0.03450 -0.03426 1.90757 A46 1.63435 -0.00002 0.00000 0.02438 0.02506 1.65941 A47 1.45822 0.00002 0.00000 0.04203 0.04280 1.50102 A48 2.21619 -0.00011 0.00000 -0.00854 -0.00844 2.20776 A49 2.29727 -0.00005 0.00000 -0.00498 -0.00673 2.29053 A50 2.13100 -0.00006 0.00000 0.02934 0.02880 2.15980 A51 1.33495 0.00003 0.00000 -0.02392 -0.02370 1.31125 A52 1.07475 -0.00003 0.00000 -0.00383 -0.00362 1.07113 A53 1.49232 -0.00002 0.00000 -0.00291 -0.00264 1.48968 A54 2.10135 0.00003 0.00000 -0.00886 -0.00937 2.09198 A55 1.63653 0.00004 0.00000 0.00810 0.00779 1.64432 A56 1.45045 0.00001 0.00000 -0.01318 -0.01291 1.43754 A57 1.42929 0.00008 0.00000 0.03124 0.03050 1.45979 A58 2.03134 -0.00004 0.00000 0.00636 0.00723 2.03857 A59 1.70509 0.00001 0.00000 0.00305 0.00313 1.70822 A60 2.15008 -0.00003 0.00000 0.00504 0.00413 2.15421 A61 1.45876 -0.00005 0.00000 -0.01869 -0.01835 1.44041 A62 2.08027 0.00000 0.00000 0.00022 -0.00001 2.08026 A63 0.81351 0.00000 0.00000 -0.00452 -0.00397 0.80953 A64 1.44047 0.00002 0.00000 0.01668 0.01714 1.45761 A65 2.18091 0.00000 0.00000 -0.00964 -0.01008 2.17083 A66 2.09243 -0.00003 0.00000 0.00948 0.00937 2.10180 A67 1.45839 -0.00001 0.00000 -0.02806 -0.02846 1.42993 A68 1.64017 0.00003 0.00000 -0.00486 -0.00519 1.63498 A69 1.43405 0.00001 0.00000 0.00946 0.00935 1.44341 A70 2.03713 -0.00002 0.00000 -0.00377 -0.00352 2.03361 A71 1.44210 -0.00007 0.00000 0.01337 0.01360 1.45569 A72 1.71233 -0.00004 0.00000 -0.00670 -0.00678 1.70555 A73 2.15682 -0.00007 0.00000 -0.00570 -0.00625 2.15057 A74 2.08022 0.00007 0.00000 -0.00087 -0.00097 2.07925 A75 0.80938 0.00000 0.00000 0.00278 0.00328 0.81265 A76 2.17326 0.00001 0.00000 0.00636 0.00608 2.17935 A77 1.46040 0.00000 0.00000 -0.01710 -0.01680 1.44361 A78 3.63780 0.00003 0.00000 -0.05904 -0.05962 3.57818 A79 3.39275 0.00002 0.00000 0.00176 0.00152 3.39427 D1 -3.00652 -0.00004 0.00000 0.00574 0.00528 -3.00124 D2 0.14409 -0.00001 0.00000 0.00901 0.00861 0.15270 D3 -2.83011 -0.00006 0.00000 -0.03287 -0.03283 -2.86294 D4 -0.07950 -0.00004 0.00000 -0.01936 -0.01891 -0.09841 D5 1.84513 -0.00007 0.00000 -0.01834 -0.01912 1.82601 D6 2.23363 -0.00004 0.00000 -0.02570 -0.02662 2.20701 D7 0.77162 -0.00005 0.00000 -0.01105 -0.01063 0.76099 D8 0.32160 -0.00003 0.00000 -0.02916 -0.02904 0.29255 D9 3.07221 0.00000 0.00000 -0.01565 -0.01513 3.05708 D10 -1.28635 -0.00004 0.00000 -0.01463 -0.01534 -1.30168 D11 -0.89785 -0.00001 0.00000 -0.02199 -0.02283 -0.92068 D12 -2.35986 -0.00002 0.00000 -0.00734 -0.00684 -2.36670 D13 3.00037 0.00004 0.00000 0.00318 0.00358 3.00395 D14 -0.15003 0.00004 0.00000 0.00366 0.00395 -0.14608 D15 0.09609 -0.00007 0.00000 -0.01622 -0.01627 0.07982 D16 2.85399 -0.00001 0.00000 -0.02101 -0.02104 2.83295 D17 -0.76244 -0.00001 0.00000 -0.00537 -0.00587 -0.76831 D18 -1.82461 0.00002 0.00000 -0.01619 -0.01550 -1.84011 D19 -2.20424 -0.00002 0.00000 -0.02499 -0.02411 -2.22835 D20 -3.05541 -0.00007 0.00000 -0.01566 -0.01583 -3.07124 D21 -0.29751 -0.00002 0.00000 -0.02045 -0.02061 -0.31812 D22 2.36925 -0.00002 0.00000 -0.00481 -0.00544 2.36381 D23 1.30708 0.00001 0.00000 -0.01562 -0.01507 1.29201 D24 0.92744 -0.00003 0.00000 -0.02443 -0.02367 0.90377 D25 -0.04910 0.00003 0.00000 0.10710 0.10692 0.05782 D26 1.99610 0.00003 0.00000 0.10800 0.10807 2.10417 D27 -2.22171 0.00000 0.00000 0.10132 0.10123 -2.12048 D28 -2.09669 0.00005 0.00000 0.11111 0.11089 -1.98580 D29 -0.05149 0.00005 0.00000 0.11202 0.11204 0.06055 D30 2.01388 0.00002 0.00000 0.10534 0.10520 2.11909 D31 2.12544 0.00008 0.00000 0.10815 0.10797 2.23340 D32 -2.11256 0.00008 0.00000 0.10905 0.10912 -2.00344 D33 -0.04718 0.00005 0.00000 0.10237 0.10228 0.05510 D34 1.03114 0.00002 0.00000 0.00894 0.00829 1.03943 D35 3.09983 0.00000 0.00000 0.00549 0.00574 3.10557 D36 -1.16121 0.00003 0.00000 0.00805 0.00895 -1.15226 D37 0.60029 -0.00010 0.00000 -0.07922 -0.07921 0.52108 D38 -0.75499 -0.00002 0.00000 -0.07549 -0.07517 -0.83016 D39 -1.17495 -0.00007 0.00000 -0.07027 -0.06987 -1.24483 D40 -1.57072 -0.00002 0.00000 -0.08037 -0.07979 -1.65051 D41 -2.94652 -0.00003 0.00000 -0.06681 -0.06646 -3.01298 D42 2.77844 -0.00007 0.00000 -0.07939 -0.07934 2.69910 D43 1.42316 0.00001 0.00000 -0.07566 -0.07529 1.34787 D44 1.00320 -0.00004 0.00000 -0.07044 -0.07000 0.93320 D45 0.60743 0.00001 0.00000 -0.08054 -0.07992 0.52751 D46 -0.76837 0.00000 0.00000 -0.06698 -0.06659 -0.83495 D47 -1.48186 -0.00006 0.00000 -0.07982 -0.07991 -1.56177 D48 -2.83714 0.00002 0.00000 -0.07608 -0.07586 -2.91300 D49 3.02608 -0.00002 0.00000 -0.07086 -0.07057 2.95551 D50 2.63032 0.00002 0.00000 -0.08097 -0.08049 2.54983 D51 1.25452 0.00001 0.00000 -0.06740 -0.06716 1.18736 D52 -0.52853 -0.00004 0.00000 -0.07682 -0.07667 -0.60521 D53 1.23769 0.00001 0.00000 -0.06991 -0.07005 1.16764 D54 1.64676 -0.00006 0.00000 -0.08141 -0.08203 1.56473 D55 0.82607 -0.00006 0.00000 -0.07692 -0.07702 0.74905 D56 3.00994 -0.00002 0.00000 -0.07088 -0.07107 2.93887 D57 -2.70641 -0.00004 0.00000 -0.07942 -0.07907 -2.78548 D58 -0.94018 0.00000 0.00000 -0.07251 -0.07244 -1.01263 D59 -0.53111 -0.00006 0.00000 -0.08402 -0.08443 -0.61554 D60 -1.35180 -0.00006 0.00000 -0.07952 -0.07941 -1.43122 D61 0.83206 -0.00003 0.00000 -0.07348 -0.07346 0.75860 D62 1.55522 -0.00002 0.00000 -0.07879 -0.07859 1.47663 D63 -2.96174 0.00002 0.00000 -0.07188 -0.07196 -3.03370 D64 -2.55267 -0.00004 0.00000 -0.08338 -0.08395 -2.63662 D65 2.90983 -0.00004 0.00000 -0.07888 -0.07894 2.83089 D66 -1.18949 0.00000 0.00000 -0.07285 -0.07298 -1.26248 D67 -2.00102 -0.00001 0.00000 -0.02277 -0.02223 -2.02326 D68 1.84550 -0.00005 0.00000 -0.06149 -0.05993 1.78557 D69 -0.43308 0.00002 0.00000 0.00028 -0.00041 -0.43350 D70 -0.69651 0.00001 0.00000 -0.00286 -0.00367 -0.70018 D71 0.76983 0.00002 0.00000 -0.02379 -0.02332 0.74650 D72 -0.00640 0.00000 0.00000 0.01285 0.01281 0.00641 D73 -2.90066 0.00000 0.00000 0.02031 0.02034 -2.88032 D74 2.88363 -0.00003 0.00000 0.01596 0.01576 2.89939 D75 -0.01063 -0.00003 0.00000 0.02342 0.02329 0.01266 D76 -2.79945 0.00004 0.00000 0.01261 0.01216 -2.78729 D77 1.75619 -0.00002 0.00000 0.00320 0.00324 1.75943 D78 1.69376 0.00003 0.00000 0.03451 0.03468 1.72844 D79 2.14559 -0.00001 0.00000 -0.01495 -0.01492 2.13066 D80 -0.06571 0.00002 0.00000 0.00780 0.00797 -0.05774 D81 0.59477 0.00006 0.00000 0.01016 0.00986 0.60464 D82 -1.13278 0.00000 0.00000 0.00075 0.00095 -1.13183 D83 -1.19521 0.00005 0.00000 0.03207 0.03239 -1.16282 D84 -0.74338 0.00001 0.00000 -0.01740 -0.01722 -0.76060 D85 -2.95468 0.00004 0.00000 0.00535 0.00567 -2.94900 D86 -0.60449 0.00005 0.00000 0.01089 0.01117 -0.59331 D87 0.76001 0.00001 0.00000 -0.01643 -0.01646 0.74355 D88 1.12969 0.00006 0.00000 0.00337 0.00311 1.13280 D89 1.16033 -0.00001 0.00000 0.02752 0.02716 1.18749 D90 2.95226 0.00000 0.00000 -0.00125 -0.00141 2.95086 D91 2.78613 0.00004 0.00000 0.01745 0.01780 2.80392 D92 -2.13256 -0.00001 0.00000 -0.00987 -0.00984 -2.14240 D93 -1.76288 0.00004 0.00000 0.00992 0.00973 -1.75315 D94 -1.73224 -0.00002 0.00000 0.03407 0.03378 -1.69846 D95 0.05969 -0.00002 0.00000 0.00531 0.00521 0.06491 D96 -0.01025 0.00009 0.00000 0.02219 0.02195 0.01170 D97 -2.73578 -0.00006 0.00000 0.02220 0.02188 -2.71390 D98 1.69512 0.00006 0.00000 0.07768 0.07746 1.77258 D99 -2.63146 0.00008 0.00000 -0.02737 -0.02647 -2.65793 D100 0.92619 -0.00007 0.00000 -0.02737 -0.02654 0.89965 D101 -0.92609 0.00005 0.00000 0.02811 0.02903 -0.89706 D102 2.70729 0.00013 0.00000 0.03909 0.03925 2.74653 D103 -0.01825 -0.00002 0.00000 0.03910 0.03918 0.02093 D104 -1.87053 0.00010 0.00000 0.09458 0.09475 -1.77577 D105 -1.78027 0.00019 0.00000 0.08135 0.08125 -1.69902 D106 1.77738 0.00005 0.00000 0.08136 0.08118 1.85856 D107 -0.07489 0.00016 0.00000 0.13684 0.13675 0.06186 D108 -3.03803 -0.00003 0.00000 -0.04735 -0.04659 -3.08462 D109 -0.91967 0.00002 0.00000 -0.05431 -0.05409 -0.97376 D110 -0.39662 -0.00005 0.00000 0.01690 0.01756 -0.37906 D111 1.72173 0.00000 0.00000 0.00994 0.01007 1.73180 D112 -1.13409 -0.00008 0.00000 0.00236 0.00296 -1.13113 D113 0.98427 -0.00004 0.00000 -0.00460 -0.00453 0.97973 D114 2.62119 0.00006 0.00000 -0.01765 -0.01759 2.60360 D115 0.50325 0.00007 0.00000 -0.03077 -0.03054 0.47271 D116 -2.17321 0.00007 0.00000 0.02191 0.02198 -2.15123 D117 -1.60019 0.00004 0.00000 -0.04097 -0.04094 -1.64113 D118 -0.49169 0.00007 0.00000 0.00189 0.00250 -0.48919 D119 -2.60964 0.00008 0.00000 -0.01123 -0.01045 -2.62009 D120 0.99709 0.00008 0.00000 0.04145 0.04207 1.03916 D121 1.57011 0.00004 0.00000 -0.02143 -0.02085 1.54926 D122 -0.03788 0.00002 0.00000 -0.01250 -0.01206 -0.04994 D123 -2.15583 0.00003 0.00000 -0.02562 -0.02501 -2.18084 D124 1.45091 0.00003 0.00000 0.02706 0.02751 1.47841 D125 2.02393 0.00000 0.00000 -0.03583 -0.03541 1.98851 D126 1.13089 0.00004 0.00000 0.02990 0.02955 1.16044 D127 -0.98706 0.00005 0.00000 0.01677 0.01660 -0.97046 D128 2.61967 0.00006 0.00000 0.06946 0.06912 2.68879 D129 -3.09049 0.00002 0.00000 0.00657 0.00620 -3.08429 D130 1.14791 0.00006 0.00000 0.03192 0.03166 1.17957 D131 -0.97004 0.00007 0.00000 0.01879 0.01871 -0.95133 D132 2.63670 0.00008 0.00000 0.07148 0.07122 2.70792 D133 -3.07347 0.00004 0.00000 0.00859 0.00830 -3.06517 D134 -2.59744 -0.00008 0.00000 -0.01999 -0.01954 -2.61698 D135 -0.46761 -0.00005 0.00000 -0.03162 -0.03185 -0.49946 D136 2.14716 -0.00002 0.00000 0.02710 0.02678 2.17394 D137 1.65025 -0.00009 0.00000 -0.04820 -0.04805 1.60220 D138 0.05999 0.00000 0.00000 -0.01082 -0.01068 0.04931 D139 2.18982 0.00003 0.00000 -0.02245 -0.02299 2.16683 D140 -1.47860 0.00006 0.00000 0.03627 0.03564 -1.44296 D141 -1.97551 -0.00001 0.00000 -0.03903 -0.03919 -2.01470 D142 -1.16011 -0.00004 0.00000 0.02882 0.02953 -1.13058 D143 0.96973 -0.00001 0.00000 0.01718 0.01722 0.98694 D144 -2.69869 0.00002 0.00000 0.07591 0.07585 -2.62284 D145 3.08758 -0.00005 0.00000 0.00061 0.00102 3.08860 D146 -1.17874 -0.00004 0.00000 0.02911 0.02980 -1.14894 D147 0.95110 -0.00002 0.00000 0.01747 0.01749 0.96858 D148 -2.71732 0.00002 0.00000 0.07620 0.07612 -2.64120 D149 3.06895 -0.00005 0.00000 0.00090 0.00129 3.07024 D150 3.09105 -0.00010 0.00000 -0.04855 -0.04873 3.04232 D151 0.97989 -0.00007 0.00000 -0.05613 -0.05617 0.92373 D152 1.13190 0.00003 0.00000 0.00406 0.00389 1.13579 D153 -0.97926 0.00006 0.00000 -0.00352 -0.00354 -0.98280 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.210570 0.001800 NO RMS Displacement 0.040126 0.001200 NO Predicted change in Energy=-2.385744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.789019 -0.476816 2.783953 2 6 0 1.914384 1.804914 2.957218 3 8 0 1.367945 0.647696 3.497036 4 8 0 1.587523 2.893184 3.315298 5 8 0 1.339455 -1.561996 2.977180 6 6 0 5.665755 1.256695 2.196736 7 6 0 5.593838 -0.302549 2.150979 8 1 0 5.517242 1.680855 1.212366 9 1 0 6.659917 1.551640 2.516135 10 1 0 5.467447 -0.655659 1.136420 11 1 0 6.534423 -0.708361 2.508238 12 6 0 4.225365 -0.239064 4.239675 13 1 0 3.718903 -0.773990 5.018687 14 6 0 4.322435 1.152440 4.314599 15 1 0 3.895241 1.668290 5.151859 16 6 0 2.834538 -0.000546 1.851290 17 1 0 3.140790 -0.598129 1.026188 18 6 0 2.902241 1.366821 1.948529 19 1 0 3.256697 2.037772 1.202134 20 6 0 4.508926 -0.859495 3.055392 21 1 0 4.266680 -1.899578 2.937567 22 6 0 4.684442 1.852828 3.193906 23 1 0 4.590145 2.922250 3.192772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291730 0.000000 3 O 1.396538 1.388939 0.000000 4 O 3.417576 1.191381 2.263505 0.000000 5 O 1.190404 3.415703 2.270199 4.474873 0.000000 6 C 4.287069 3.866738 4.531317 4.534451 5.222163 7 C 3.861045 4.316226 4.535748 5.255369 4.513157 8 H 4.585311 4.005058 4.848072 4.618956 5.575353 9 H 5.283181 4.772713 5.457495 5.307313 6.181797 10 H 4.034499 4.689774 4.906848 5.691713 4.609790 11 H 4.759043 5.278532 5.432229 6.172057 5.285480 12 C 2.848058 3.341134 3.082646 4.198054 3.416507 13 H 2.967625 3.762538 3.140641 4.570829 3.232720 14 C 3.378690 2.840232 3.106797 3.392423 4.249121 15 H 3.826830 2.959546 3.188617 3.193569 4.657899 16 C 1.479798 2.308560 2.297737 3.474484 2.437423 17 H 2.220752 3.317765 3.286358 4.454427 2.824928 18 C 2.310020 1.478256 2.295447 2.434403 3.475399 19 H 3.313515 2.221789 3.281199 2.825479 4.448026 20 C 2.760075 3.720264 3.511758 4.762850 3.247334 21 H 2.861232 4.388273 3.899266 5.503737 2.946893 22 C 3.738820 2.780565 3.541664 3.269248 4.785075 23 H 4.423470 2.909231 3.955849 3.005261 5.542737 6 7 8 9 10 6 C 0.000000 7 C 1.561573 0.000000 8 H 1.082106 2.195622 0.000000 9 H 1.085065 2.169765 1.738452 0.000000 10 H 2.195608 1.081661 2.338278 2.863174 0.000000 11 H 2.170960 1.084905 2.902120 2.263497 1.738706 12 C 2.913008 2.497879 3.810464 3.479117 3.368458 13 H 3.984636 3.458523 4.873230 4.507869 4.259507 14 C 2.510123 2.900811 3.366101 2.976181 3.831591 15 H 3.469420 3.971739 4.260358 3.821528 4.898603 16 C 3.117014 2.791908 3.229897 4.181485 2.805784 17 H 3.344549 2.714769 3.297872 4.384712 2.329978 18 C 2.776823 3.173717 2.734737 3.804795 3.366041 19 H 2.720822 3.440877 2.288571 3.680329 3.485155 20 C 2.560040 1.518283 3.296487 3.275840 2.154707 21 H 3.531048 2.220488 4.166500 4.220911 2.496659 22 C 1.520755 2.561317 2.156300 2.110115 3.337491 23 H 2.218805 3.534411 2.514474 2.573007 4.218966 11 12 13 14 15 11 H 0.000000 12 C 2.924015 0.000000 13 H 3.772773 1.072152 0.000000 14 C 3.408579 1.396896 2.138019 0.000000 15 H 4.427469 2.139874 2.452257 1.072194 0.000000 16 C 3.823837 2.774108 3.378272 3.100178 3.847578 17 H 3.704777 3.410533 4.037969 3.908251 4.767286 18 C 4.220475 3.094976 3.830911 2.767887 3.367232 19 H 4.471090 3.917774 4.762953 3.406911 4.018032 20 C 2.103534 1.366700 2.118012 2.380812 3.340880 21 H 2.597302 2.110568 2.428594 3.348752 4.215535 22 C 3.232996 2.383359 3.340998 1.370236 2.119074 23 H 4.174943 3.350071 4.213695 2.112437 2.427618 16 17 18 19 20 16 C 0.000000 17 H 1.063809 0.000000 18 C 1.372491 2.183723 0.000000 19 H 2.180450 2.644308 1.064387 0.000000 20 C 2.234106 2.461256 2.960248 3.660164 0.000000 21 H 2.614832 2.571919 3.675493 4.419786 1.074401 22 C 2.942747 3.617880 2.227871 2.457603 2.721523 23 H 3.663941 4.380386 2.610846 2.554021 3.785111 21 22 23 21 H 0.000000 22 C 3.784281 0.000000 23 H 4.839399 1.073572 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 -1.447602 -1.155041 -0.227175 2 6 0 -1.462801 1.136619 -0.217733 3 8 0 -2.000099 -0.010572 0.351839 4 8 0 -1.882770 2.225596 0.021318 5 8 0 -1.856382 -2.249161 0.002743 6 6 0 2.371291 0.765312 -0.554682 7 6 0 2.387757 -0.794737 -0.487692 8 1 0 2.303868 1.108855 -1.578589 9 1 0 3.309571 1.142112 -0.160961 10 1 0 2.386884 -1.225857 -1.479723 11 1 0 3.306234 -1.116210 -0.008033 12 6 0 0.807455 -0.666902 1.442516 13 1 0 0.251738 -1.175147 2.205651 14 6 0 0.821869 0.729736 1.419841 15 1 0 0.282786 1.276626 2.168107 16 6 0 -0.337385 -0.683262 -1.084290 17 1 0 0.084676 -1.318029 -1.826330 18 6 0 -0.353178 0.689137 -1.085915 19 1 0 0.040927 1.325868 -1.842337 20 6 0 1.245665 -1.351238 0.343642 21 1 0 1.072818 -2.409868 0.282278 22 6 0 1.260946 1.369725 0.290606 23 1 0 1.110411 2.428652 0.198030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2383372 0.8953440 0.6728268 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9902371413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610243734 A.U. after 13 cycles Convg = 0.6488D-08 -V/T = 2.0019 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 0.001119576 0.001978896 0.000382721 2 6 -0.000418239 0.002243192 -0.000344583 3 8 -0.000739298 -0.003295377 0.000279498 4 8 -0.000155414 0.001790711 0.000307749 5 8 -0.000980652 -0.001967614 0.000355784 6 6 -0.000278008 -0.000328739 0.000749940 7 6 -0.000516807 0.000500158 0.000134126 8 1 -0.000151635 0.000163167 0.000475445 9 1 -0.000110887 -0.000179247 0.000139290 10 1 -0.000353687 0.000094256 -0.000004140 11 1 0.000186998 0.000236782 -0.000012519 12 6 -0.000976803 0.001684600 0.003329347 13 1 -0.000047962 0.000022201 0.000110018 14 6 0.000337659 -0.000229278 0.000108345 15 1 0.000070000 -0.000180546 0.000135249 16 6 -0.000631321 0.002955294 0.000462274 17 1 -0.000337137 -0.000534342 -0.000950577 18 6 0.001390186 -0.004651151 -0.001571064 19 1 0.000197387 0.001027319 0.000302469 20 6 0.001245719 -0.001461791 -0.002712840 21 1 0.000264399 0.000271729 -0.000140290 22 6 0.000864063 -0.000507545 -0.001455059 23 1 0.000021863 0.000367324 -0.000081182 ------------------------------------------------------------------- Cartesian Forces: Max 0.004651151 RMS 0.001202220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002987107 RMS 0.000388626 Search for a saddle point. Step number 38 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 17 18 23 24 26 27 28 31 32 33 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02872 0.00041 0.00172 0.00635 0.00740 Eigenvalues --- 0.00802 0.00872 0.01078 0.01197 0.01244 Eigenvalues --- 0.01402 0.01413 0.01548 0.02041 0.02174 Eigenvalues --- 0.02283 0.02397 0.02584 0.02922 0.03041 Eigenvalues --- 0.03114 0.03367 0.03403 0.03691 0.03779 Eigenvalues --- 0.03978 0.04354 0.04602 0.05455 0.06043 Eigenvalues --- 0.07121 0.08077 0.09289 0.09940 0.11547 Eigenvalues --- 0.12224 0.13060 0.13342 0.13648 0.17379 Eigenvalues --- 0.19263 0.20099 0.21409 0.25063 0.25318 Eigenvalues --- 0.26780 0.27270 0.28215 0.28737 0.28936 Eigenvalues --- 0.29543 0.30713 0.33480 0.36583 0.38387 Eigenvalues --- 0.39632 0.40422 0.40489 0.40603 0.40788 Eigenvalues --- 0.53083 0.63788 0.68019 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 0.35940 0.33360 0.25860 0.23870 0.23139 R24 R25 R30 D76 D91 1 0.22621 0.21545 0.19539 -0.12190 0.12086 RFO step: Lambda0=3.522138031D-09 Lambda=-2.38794696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01321568 RMS(Int)= 0.00012500 Iteration 2 RMS(Cart)= 0.00012386 RMS(Int)= 0.00006127 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63907 -0.00079 0.00000 -0.00584 -0.00581 2.63326 R2 2.24954 0.00222 0.00000 0.00410 0.00410 2.25364 R3 2.79641 0.00047 0.00000 0.00188 0.00185 2.79826 R4 2.62471 0.00257 0.00000 0.01270 0.01276 2.63747 R5 2.25138 0.00177 0.00000 0.00091 0.00091 2.25230 R6 2.79350 0.00167 0.00000 0.00590 0.00590 2.79940 R7 2.95094 -0.00040 0.00000 -0.00340 -0.00323 2.94771 R8 2.04488 -0.00020 0.00000 -0.00137 -0.00126 2.04363 R9 2.05048 -0.00011 0.00000 -0.00023 -0.00023 2.05024 R10 2.87381 -0.00092 0.00000 -0.00648 -0.00642 2.86739 R11 2.04404 0.00001 0.00000 0.00013 0.00013 2.04418 R12 2.05017 0.00007 0.00000 0.00023 0.00023 2.05041 R13 2.86914 -0.00034 0.00000 -0.00184 -0.00176 2.86737 R14 6.10362 -0.00053 0.00000 0.06007 0.05988 6.16350 R15 2.02607 0.00009 0.00000 0.00005 0.00005 2.02612 R16 2.63975 -0.00070 0.00000 -0.00150 -0.00143 2.63832 R17 2.58269 0.00299 0.00000 0.00908 0.00912 2.59181 R18 2.02615 -0.00001 0.00000 0.00002 0.00002 2.02617 R19 2.58937 0.00060 0.00000 0.00100 0.00102 2.59039 R20 2.01031 0.00067 0.00000 0.00271 0.00273 2.01304 R21 2.59363 -0.00095 0.00000 -0.00541 -0.00524 2.58839 R22 4.22185 0.00025 0.00000 -0.00670 -0.00673 4.21512 R23 4.94132 0.00015 0.00000 -0.00454 -0.00455 4.93677 R24 5.56099 -0.00004 0.00000 0.01319 0.01309 5.57408 R25 4.65110 0.00043 0.00000 -0.00182 -0.00170 4.64940 R26 2.01140 0.00039 0.00000 0.00174 0.00180 2.01320 R27 5.59406 -0.00042 0.00000 -0.01612 -0.01636 5.57770 R28 4.21007 0.00023 0.00000 0.00833 0.00834 4.21841 R29 4.93378 0.00041 0.00000 0.01133 0.01139 4.94518 R30 4.64420 0.00003 0.00000 0.01201 0.01199 4.65619 R31 2.03032 -0.00033 0.00000 -0.00109 -0.00100 2.02932 R32 2.02876 0.00005 0.00000 0.00131 0.00136 2.03011 A1 2.13801 -0.00034 0.00000 0.00064 0.00066 2.13868 A2 1.85010 0.00044 0.00000 0.00260 0.00254 1.85264 A3 2.29499 -0.00010 0.00000 -0.00320 -0.00317 2.29182 A4 2.13685 0.00092 0.00000 0.00233 0.00234 2.13919 A5 1.85583 -0.00087 0.00000 -0.00509 -0.00511 1.85072 A6 2.29046 -0.00005 0.00000 0.00273 0.00274 2.29320 A7 1.93243 -0.00015 0.00000 0.00023 0.00027 1.93270 A8 1.93737 0.00000 0.00000 0.00107 0.00114 1.93850 A9 1.89889 -0.00001 0.00000 0.00023 0.00028 1.89917 A10 1.96158 0.00016 0.00000 0.00111 0.00095 1.96253 A11 1.86186 -0.00002 0.00000 0.00155 0.00149 1.86335 A12 1.93293 -0.00012 0.00000 -0.00450 -0.00447 1.92846 A13 1.86675 -0.00003 0.00000 0.00065 0.00072 1.86747 A14 1.93781 -0.00001 0.00000 0.00043 0.00046 1.93827 A15 1.90066 -0.00024 0.00000 -0.00270 -0.00265 1.89802 A16 1.96247 0.00021 0.00000 0.00186 0.00173 1.96420 A17 1.86300 0.00012 0.00000 0.00081 0.00079 1.86380 A18 1.93422 -0.00016 0.00000 -0.00341 -0.00336 1.93087 A19 1.86099 0.00008 0.00000 0.00305 0.00307 1.86407 A20 1.29739 0.00008 0.00000 -0.01402 -0.01407 1.28332 A21 2.08387 0.00033 0.00000 0.00228 0.00229 2.08616 A22 2.09569 0.00048 0.00000 0.00000 0.00000 2.09570 A23 2.07632 -0.00081 0.00000 -0.00220 -0.00221 2.07411 A24 2.08685 -0.00041 0.00000 -0.00159 -0.00158 2.08527 A25 2.07563 0.00039 0.00000 0.00036 0.00033 2.07596 A26 2.09210 0.00002 0.00000 0.00203 0.00205 2.09416 A27 2.10766 -0.00033 0.00000 -0.00474 -0.00473 2.10293 A28 1.88688 0.00037 0.00000 0.00133 0.00132 1.88820 A29 1.63693 -0.00003 0.00000 0.00646 0.00653 1.64347 A30 1.46197 -0.00008 0.00000 0.01334 0.01342 1.47540 A31 1.93831 0.00025 0.00000 -0.01215 -0.01213 1.92617 A32 1.47052 0.00018 0.00000 0.02716 0.02707 1.49759 A33 0.99371 -0.00016 0.00000 -0.01787 -0.01776 0.97595 A34 1.24957 -0.00003 0.00000 -0.00715 -0.00714 1.24243 A35 1.57613 -0.00008 0.00000 -0.00594 -0.00592 1.57021 A36 0.70788 -0.00016 0.00000 -0.00803 -0.00797 0.69990 A37 2.21479 -0.00003 0.00000 0.00136 0.00136 2.21615 A38 1.32490 -0.00003 0.00000 -0.00687 -0.00673 1.31817 A39 2.12549 0.00001 0.00000 0.01813 0.01810 2.14359 A40 2.30110 -0.00007 0.00000 -0.00244 -0.00274 2.29836 A41 1.07595 0.00001 0.00000 -0.00197 -0.00196 1.07399 A42 1.49429 -0.00008 0.00000 -0.00184 -0.00181 1.49248 A43 1.88665 0.00021 0.00000 0.00213 0.00208 1.88874 A44 2.11090 -0.00060 0.00000 -0.00887 -0.00884 2.10206 A45 1.90757 0.00037 0.00000 0.01426 0.01428 1.92185 A46 1.65941 0.00007 0.00000 -0.00817 -0.00810 1.65131 A47 1.50102 -0.00006 0.00000 -0.01541 -0.01530 1.48572 A48 2.20776 0.00033 0.00000 0.00627 0.00628 2.21404 A49 2.29053 0.00018 0.00000 0.00399 0.00377 2.29430 A50 2.15980 0.00012 0.00000 -0.00743 -0.00749 2.15232 A51 1.31125 -0.00025 0.00000 0.00666 0.00665 1.31789 A52 1.07113 0.00008 0.00000 0.00196 0.00199 1.07312 A53 1.48968 0.00005 0.00000 0.00109 0.00112 1.49080 A54 2.09198 -0.00018 0.00000 0.00211 0.00206 2.09404 A55 1.64432 -0.00013 0.00000 -0.00277 -0.00280 1.64152 A56 1.43754 -0.00005 0.00000 0.00539 0.00544 1.44297 A57 1.45979 -0.00021 0.00000 -0.01111 -0.01118 1.44861 A58 2.03857 0.00023 0.00000 -0.00237 -0.00228 2.03628 A59 1.70822 0.00004 0.00000 0.00083 0.00084 1.70906 A60 2.15421 0.00015 0.00000 0.00095 0.00082 2.15503 A61 1.44041 0.00018 0.00000 0.00813 0.00816 1.44857 A62 2.08026 -0.00003 0.00000 0.00052 0.00049 2.08075 A63 0.80953 -0.00004 0.00000 0.00184 0.00190 0.81144 A64 1.45761 -0.00005 0.00000 -0.00794 -0.00788 1.44973 A65 2.17083 -0.00008 0.00000 0.00308 0.00301 2.17384 A66 2.10180 0.00015 0.00000 -0.00145 -0.00146 2.10035 A67 1.42993 0.00000 0.00000 0.00695 0.00690 1.43682 A68 1.63498 -0.00010 0.00000 -0.00275 -0.00278 1.63220 A69 1.44341 0.00000 0.00000 -0.00679 -0.00681 1.43660 A70 2.03361 0.00007 0.00000 0.00122 0.00125 2.03486 A71 1.45569 0.00028 0.00000 -0.00359 -0.00356 1.45214 A72 1.70555 0.00012 0.00000 0.00327 0.00324 1.70879 A73 2.15057 0.00018 0.00000 0.00317 0.00311 2.15369 A74 2.07925 -0.00026 0.00000 -0.00069 -0.00069 2.07856 A75 0.81265 -0.00004 0.00000 -0.00155 -0.00149 0.81116 A76 2.17935 -0.00012 0.00000 -0.00145 -0.00149 2.17785 A77 1.44361 -0.00005 0.00000 0.00649 0.00652 1.45012 A78 3.57818 -0.00016 0.00000 0.02242 0.02235 3.60052 A79 3.39427 0.00009 0.00000 -0.00155 -0.00160 3.39267 D1 -3.00124 0.00010 0.00000 -0.00679 -0.00684 -3.00808 D2 0.15270 -0.00001 0.00000 -0.00952 -0.00957 0.14312 D3 -2.86294 0.00006 0.00000 0.01754 0.01755 -2.84539 D4 -0.09841 0.00008 0.00000 0.01307 0.01314 -0.08527 D5 1.82601 0.00015 0.00000 0.01209 0.01202 1.83802 D6 2.20701 0.00003 0.00000 0.01524 0.01513 2.22214 D7 0.76099 0.00019 0.00000 0.00995 0.00998 0.77098 D8 0.29255 -0.00006 0.00000 0.01442 0.01443 0.30699 D9 3.05708 -0.00004 0.00000 0.00995 0.01003 3.06711 D10 -1.30168 0.00003 0.00000 0.00897 0.00890 -1.29278 D11 -0.92068 -0.00009 0.00000 0.01212 0.01201 -0.90867 D12 -2.36670 0.00006 0.00000 0.00683 0.00687 -2.35983 D13 3.00395 -0.00003 0.00000 0.00585 0.00591 3.00987 D14 -0.14608 -0.00005 0.00000 0.00283 0.00288 -0.14321 D15 0.07982 0.00014 0.00000 0.00583 0.00582 0.08565 D16 2.83295 0.00009 0.00000 0.00658 0.00657 2.83952 D17 -0.76831 -0.00008 0.00000 0.00100 0.00094 -0.76737 D18 -1.84011 -0.00016 0.00000 0.00306 0.00316 -1.83695 D19 -2.22835 -0.00007 0.00000 0.00695 0.00709 -2.22126 D20 -3.07124 0.00013 0.00000 0.00243 0.00240 -3.06884 D21 -0.31812 0.00007 0.00000 0.00317 0.00315 -0.31497 D22 2.36381 -0.00010 0.00000 -0.00240 -0.00248 2.36133 D23 1.29201 -0.00017 0.00000 -0.00034 -0.00026 1.29175 D24 0.90377 -0.00009 0.00000 0.00355 0.00367 0.90744 D25 0.05782 -0.00010 0.00000 -0.02720 -0.02721 0.03061 D26 2.10417 -0.00011 0.00000 -0.02759 -0.02758 2.07658 D27 -2.12048 -0.00004 0.00000 -0.02443 -0.02444 -2.14492 D28 -1.98580 -0.00008 0.00000 -0.02984 -0.02985 -2.01565 D29 0.06055 -0.00008 0.00000 -0.03023 -0.03022 0.03032 D30 2.11909 -0.00001 0.00000 -0.02707 -0.02708 2.09200 D31 2.23340 -0.00014 0.00000 -0.03147 -0.03151 2.20190 D32 -2.00344 -0.00014 0.00000 -0.03186 -0.03188 -2.03532 D33 0.05510 -0.00007 0.00000 -0.02870 -0.02874 0.02636 D34 1.03943 -0.00003 0.00000 -0.00592 -0.00591 1.03351 D35 3.10557 -0.00004 0.00000 -0.00413 -0.00406 3.10152 D36 -1.15226 -0.00015 0.00000 -0.00481 -0.00468 -1.15694 D37 0.52108 0.00030 0.00000 0.02243 0.02244 0.54352 D38 -0.83016 0.00001 0.00000 0.02191 0.02192 -0.80824 D39 -1.24483 0.00019 0.00000 0.02054 0.02060 -1.22422 D40 -1.65051 0.00005 0.00000 0.02327 0.02333 -1.62718 D41 -3.01298 0.00012 0.00000 0.01979 0.01984 -2.99314 D42 2.69910 0.00033 0.00000 0.02122 0.02123 2.72033 D43 1.34787 0.00004 0.00000 0.02070 0.02071 1.36858 D44 0.93320 0.00022 0.00000 0.01933 0.01939 0.95259 D45 0.52751 0.00008 0.00000 0.02206 0.02212 0.54963 D46 -0.83495 0.00015 0.00000 0.01858 0.01864 -0.81632 D47 -1.56177 0.00023 0.00000 0.02109 0.02108 -1.54069 D48 -2.91300 -0.00006 0.00000 0.02056 0.02056 -2.89244 D49 2.95551 0.00012 0.00000 0.01920 0.01924 2.97475 D50 2.54983 -0.00002 0.00000 0.02192 0.02197 2.57180 D51 1.18736 0.00006 0.00000 0.01844 0.01848 1.20584 D52 -0.60521 0.00004 0.00000 0.02228 0.02230 -0.58291 D53 1.16764 -0.00003 0.00000 0.02199 0.02198 1.18963 D54 1.56473 0.00014 0.00000 0.02714 0.02705 1.59178 D55 0.74905 0.00016 0.00000 0.02455 0.02455 0.77360 D56 2.93887 0.00001 0.00000 0.02153 0.02152 2.96039 D57 -2.78548 0.00002 0.00000 0.02294 0.02298 -2.76250 D58 -1.01263 -0.00004 0.00000 0.02265 0.02266 -0.98996 D59 -0.61554 0.00013 0.00000 0.02780 0.02773 -0.58781 D60 -1.43122 0.00015 0.00000 0.02521 0.02523 -1.40599 D61 0.75860 -0.00001 0.00000 0.02219 0.02219 0.78079 D62 1.47663 -0.00008 0.00000 0.02200 0.02203 1.49866 D63 -3.03370 -0.00015 0.00000 0.02171 0.02171 -3.01199 D64 -2.63662 0.00003 0.00000 0.02686 0.02678 -2.60984 D65 2.83089 0.00004 0.00000 0.02427 0.02428 2.85517 D66 -1.26248 -0.00011 0.00000 0.02125 0.02124 -1.24123 D67 -2.02326 0.00005 0.00000 0.01046 0.01049 -2.01277 D68 1.78557 0.00015 0.00000 0.02273 0.02290 1.80847 D69 -0.43350 -0.00005 0.00000 0.00392 0.00386 -0.42964 D70 -0.70018 0.00004 0.00000 0.00502 0.00493 -0.69525 D71 0.74650 -0.00001 0.00000 0.00796 0.00797 0.75448 D72 0.00641 0.00001 0.00000 -0.00300 -0.00300 0.00341 D73 -2.88032 -0.00002 0.00000 -0.00681 -0.00681 -2.88713 D74 2.89939 0.00006 0.00000 -0.00263 -0.00265 2.89674 D75 0.01266 0.00003 0.00000 -0.00644 -0.00646 0.00620 D76 -2.78729 -0.00011 0.00000 -0.00340 -0.00344 -2.79073 D77 1.75943 0.00006 0.00000 -0.00115 -0.00114 1.75830 D78 1.72844 -0.00001 0.00000 -0.01327 -0.01327 1.71517 D79 2.13066 -0.00002 0.00000 0.00525 0.00526 2.13592 D80 -0.05774 -0.00002 0.00000 -0.00328 -0.00326 -0.06100 D81 0.60464 -0.00013 0.00000 -0.00410 -0.00412 0.60052 D82 -1.13183 0.00004 0.00000 -0.00185 -0.00182 -1.13364 D83 -1.16282 -0.00003 0.00000 -0.01398 -0.01395 -1.17677 D84 -0.76060 -0.00004 0.00000 0.00455 0.00458 -0.75602 D85 -2.94900 -0.00004 0.00000 -0.00398 -0.00394 -2.95294 D86 -0.59331 -0.00016 0.00000 -0.00314 -0.00310 -0.59642 D87 0.74355 -0.00002 0.00000 0.00323 0.00322 0.74677 D88 1.13280 -0.00017 0.00000 -0.00471 -0.00474 1.12806 D89 1.18749 0.00009 0.00000 -0.01149 -0.01153 1.17596 D90 2.95086 -0.00006 0.00000 -0.00084 -0.00086 2.94999 D91 2.80392 -0.00013 0.00000 -0.00643 -0.00639 2.79754 D92 -2.14240 0.00001 0.00000 -0.00006 -0.00006 -2.14246 D93 -1.75315 -0.00014 0.00000 -0.00800 -0.00802 -1.76118 D94 -1.69846 0.00012 0.00000 -0.01478 -0.01482 -1.71328 D95 0.06491 -0.00003 0.00000 -0.00413 -0.00415 0.06076 D96 0.01170 -0.00023 0.00000 -0.01202 -0.01205 -0.00034 D97 -2.71390 0.00010 0.00000 -0.00842 -0.00845 -2.72235 D98 1.77258 -0.00002 0.00000 -0.02989 -0.02994 1.74264 D99 -2.65793 -0.00014 0.00000 0.00478 0.00489 -2.65304 D100 0.89965 0.00019 0.00000 0.00838 0.00848 0.90813 D101 -0.89706 0.00007 0.00000 -0.01309 -0.01300 -0.91006 D102 2.74653 -0.00028 0.00000 -0.01854 -0.01851 2.72802 D103 0.02093 0.00005 0.00000 -0.01494 -0.01492 0.00601 D104 -1.77577 -0.00007 0.00000 -0.03641 -0.03640 -1.81218 D105 -1.69902 -0.00044 0.00000 -0.03108 -0.03108 -1.73010 D106 1.85856 -0.00011 0.00000 -0.02749 -0.02749 1.83107 D107 0.06186 -0.00023 0.00000 -0.04895 -0.04897 0.01288 D108 -3.08462 -0.00002 0.00000 0.01710 0.01717 -3.06745 D109 -0.97376 -0.00022 0.00000 0.01883 0.01885 -0.95491 D110 -0.37906 0.00012 0.00000 -0.00634 -0.00625 -0.38531 D111 1.73180 -0.00009 0.00000 -0.00462 -0.00458 1.72722 D112 -1.13113 0.00028 0.00000 -0.00012 -0.00007 -1.13120 D113 0.97973 0.00008 0.00000 0.00161 0.00160 0.98133 D114 2.60360 -0.00027 0.00000 0.00700 0.00704 2.61064 D115 0.47271 -0.00036 0.00000 0.00921 0.00926 0.48196 D116 -2.15123 -0.00027 0.00000 -0.00875 -0.00873 -2.15996 D117 -1.64113 -0.00020 0.00000 0.01316 0.01318 -1.62795 D118 -0.48919 -0.00012 0.00000 -0.00280 -0.00276 -0.49195 D119 -2.62009 -0.00021 0.00000 -0.00060 -0.00054 -2.62063 D120 1.03916 -0.00012 0.00000 -0.01856 -0.01853 1.02064 D121 1.54926 -0.00006 0.00000 0.00335 0.00338 1.55264 D122 -0.04994 -0.00003 0.00000 0.00677 0.00686 -0.04308 D123 -2.18084 -0.00012 0.00000 0.00898 0.00907 -2.17176 D124 1.47841 -0.00003 0.00000 -0.00899 -0.00891 1.46950 D125 1.98851 0.00003 0.00000 0.01293 0.01300 2.00151 D126 1.16044 -0.00008 0.00000 -0.00721 -0.00724 1.15320 D127 -0.97046 -0.00018 0.00000 -0.00500 -0.00502 -0.97547 D128 2.68879 -0.00009 0.00000 -0.02297 -0.02300 2.66579 D129 -3.08429 -0.00002 0.00000 -0.00106 -0.00109 -3.08539 D130 1.17957 -0.00012 0.00000 -0.00829 -0.00830 1.17126 D131 -0.95133 -0.00021 0.00000 -0.00609 -0.00608 -0.95741 D132 2.70792 -0.00012 0.00000 -0.02405 -0.02407 2.68385 D133 -3.06517 -0.00006 0.00000 -0.00214 -0.00216 -3.06733 D134 -2.61698 0.00028 0.00000 0.00761 0.00766 -2.60932 D135 -0.49946 0.00010 0.00000 0.01053 0.01049 -0.48896 D136 2.17394 0.00015 0.00000 -0.01029 -0.01031 2.16363 D137 1.60220 0.00017 0.00000 0.01776 0.01778 1.61998 D138 0.04931 -0.00013 0.00000 0.00163 0.00166 0.05097 D139 2.16683 -0.00030 0.00000 0.00455 0.00449 2.17132 D140 -1.44296 -0.00026 0.00000 -0.01627 -0.01631 -1.45927 D141 -2.01470 -0.00023 0.00000 0.01178 0.01177 -2.00292 D142 -1.13058 0.00018 0.00000 -0.00971 -0.00961 -1.14019 D143 0.98694 0.00001 0.00000 -0.00679 -0.00678 0.98016 D144 -2.62284 0.00006 0.00000 -0.02761 -0.02758 -2.65043 D145 3.08860 0.00008 0.00000 0.00044 0.00050 3.08911 D146 -1.14894 0.00019 0.00000 -0.01011 -0.01002 -1.15896 D147 0.96858 0.00001 0.00000 -0.00719 -0.00719 0.96140 D148 -2.64120 0.00006 0.00000 -0.02801 -0.02799 -2.66919 D149 3.07024 0.00008 0.00000 0.00004 0.00010 3.07034 D150 3.04232 0.00030 0.00000 0.02070 0.02067 3.06298 D151 0.92373 0.00015 0.00000 0.02222 0.02220 0.94593 D152 1.13579 -0.00007 0.00000 0.00011 0.00011 1.13590 D153 -0.98280 -0.00023 0.00000 0.00162 0.00164 -0.98116 Item Value Threshold Converged? Maximum Force 0.002987 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.069406 0.001800 NO RMS Displacement 0.013233 0.001200 NO Predicted change in Energy=-1.254029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787075 -0.472280 2.800645 2 6 0 1.917207 1.814965 2.936426 3 8 0 1.363378 0.660761 3.492335 4 8 0 1.594858 2.910213 3.278570 5 8 0 1.339523 -1.557350 3.011729 6 6 0 5.669187 1.263269 2.210636 7 6 0 5.587230 -0.292838 2.140060 8 1 0 5.533207 1.704475 1.232699 9 1 0 6.661181 1.546531 2.546508 10 1 0 5.440904 -0.628528 1.122197 11 1 0 6.532752 -0.707362 2.473892 12 6 0 4.229572 -0.244769 4.241890 13 1 0 3.729606 -0.786245 5.020606 14 6 0 4.319292 1.146328 4.319395 15 1 0 3.889696 1.656794 5.158735 16 6 0 2.830991 -0.012117 1.856616 17 1 0 3.123095 -0.622841 1.034144 18 6 0 2.908996 1.352969 1.937730 19 1 0 3.269801 2.018063 1.187788 20 6 0 4.513755 -0.860610 3.049803 21 1 0 4.281039 -1.902003 2.929214 22 6 0 4.680962 1.851119 3.200694 23 1 0 4.580044 2.920658 3.201845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294965 0.000000 3 O 1.393463 1.395689 0.000000 4 O 3.421494 1.191864 2.271412 0.000000 5 O 1.192576 3.422265 2.269707 4.482803 0.000000 6 C 4.293137 3.861152 4.532742 4.522506 5.229113 7 C 3.861315 4.306519 4.536400 5.243546 4.516837 8 H 4.607627 3.998794 4.856209 4.598911 5.602806 9 H 5.281770 4.767534 5.453979 5.297468 6.178232 10 H 4.023937 4.656021 4.889380 5.653734 4.610246 11 H 4.762718 5.280089 5.443475 6.173910 5.289743 12 C 2.845125 3.360620 3.097883 4.221802 3.404196 13 H 2.966518 3.794060 3.166776 4.610384 3.216005 14 C 3.367286 2.851261 3.107608 3.408394 4.230708 15 H 3.809798 2.975632 3.186102 3.220615 4.630738 16 C 1.480777 2.310676 2.298310 3.477067 2.438546 17 H 2.219942 3.318997 3.284348 4.455943 2.822283 18 C 2.309733 1.481378 2.298888 2.439225 3.476590 19 H 3.316865 2.220022 3.284457 2.823603 4.453798 20 C 2.765440 3.730096 3.526369 4.774034 3.250022 21 H 2.877585 4.404953 3.923979 5.522232 2.962788 22 C 3.732668 2.776597 3.536717 3.263707 4.776881 23 H 4.412897 2.895463 3.941884 2.986190 5.530793 6 7 8 9 10 6 C 0.000000 7 C 1.559861 0.000000 8 H 1.081441 2.194421 0.000000 9 H 1.084942 2.168375 1.738783 0.000000 10 H 2.194472 1.081732 2.337442 2.872041 0.000000 11 H 2.167587 1.085028 2.890781 2.258717 1.739375 12 C 2.910783 2.502646 3.815003 3.463495 3.368543 13 H 3.982262 3.462913 4.879027 4.489670 4.260400 14 C 2.506543 2.903166 3.363453 2.964412 3.824945 15 H 3.465940 3.974304 4.256426 3.810121 4.891072 16 C 3.131660 2.784959 3.261585 4.192337 2.780464 17 H 3.379959 2.721013 3.356257 4.417179 2.319488 18 C 2.775099 3.150009 2.739910 3.806174 3.316924 19 H 2.715324 3.408455 2.285467 3.683737 3.423804 20 C 2.559314 1.517349 3.304666 3.264824 2.151543 21 H 3.530192 2.217727 4.177652 4.207603 2.496465 22 C 1.517356 2.557894 2.149612 2.107605 3.323599 23 H 2.217130 3.531058 2.503029 2.578531 4.202706 11 12 13 14 15 11 H 0.000000 12 C 2.940145 0.000000 13 H 3.788088 1.072176 0.000000 14 C 3.426581 1.396140 2.138753 0.000000 15 H 4.447850 2.138238 2.452172 1.072203 0.000000 16 C 3.816730 2.774830 3.378996 3.101986 3.848390 17 H 3.702132 3.414214 4.035646 3.918382 4.774585 18 C 4.202861 3.099328 3.841063 2.775601 3.380673 19 H 4.441718 3.920345 4.771379 3.415892 4.035246 20 C 2.105115 1.371528 2.122377 2.382747 3.342808 21 H 2.589343 2.114756 2.433704 3.350581 4.217695 22 C 3.240864 2.383399 3.342581 1.370777 2.120799 23 H 4.183959 3.350291 4.215716 2.113091 2.429681 16 17 18 19 20 16 C 0.000000 17 H 1.065255 0.000000 18 C 1.369718 2.183147 0.000000 19 H 2.182091 2.649435 1.065337 0.000000 20 C 2.230544 2.460356 2.951591 3.647093 0.000000 21 H 2.612427 2.562885 3.668840 4.407050 1.073870 22 C 2.949676 3.638869 2.232284 2.463948 2.721067 23 H 3.670149 4.402046 2.616874 2.566679 3.784904 21 22 23 21 H 0.000000 22 C 3.784121 0.000000 23 H 4.839606 1.074289 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 -1.451239 -1.149871 -0.223461 2 6 0 -1.459971 1.145076 -0.220984 3 8 0 -2.004611 -0.006457 0.349357 4 8 0 -1.874697 2.236778 0.017191 5 8 0 -1.858622 -2.245991 0.010623 6 6 0 2.371110 0.779953 -0.534034 7 6 0 2.381342 -0.779738 -0.513417 8 1 0 2.312665 1.154980 -1.546681 9 1 0 3.306492 1.141499 -0.119974 10 1 0 2.358852 -1.181822 -1.517391 11 1 0 3.308613 -1.116465 -0.061676 12 6 0 0.814200 -0.692525 1.435864 13 1 0 0.266927 -1.217361 2.193888 14 6 0 0.819913 0.703601 1.433380 15 1 0 0.279261 1.234779 2.191776 16 6 0 -0.342299 -0.682762 -1.086456 17 1 0 0.065495 -1.321174 -1.835390 18 6 0 -0.347181 0.686946 -1.084868 19 1 0 0.052213 1.328227 -1.835993 20 6 0 1.252402 -1.357844 0.319432 21 1 0 1.090129 -2.416607 0.242719 22 6 0 1.255925 1.363215 0.313633 23 1 0 1.097578 2.422990 0.236818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2356343 0.8954319 0.6726294 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6249751345 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610346444 A.U. after 13 cycles Convg = 0.3847D-08 -V/T = 2.0019 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 -0.000617382 -0.001255968 0.000081942 2 6 0.000241394 -0.000679731 0.000253993 3 8 0.000184674 0.000965069 0.000030295 4 8 -0.000075222 -0.000709334 -0.000206749 5 8 0.000475804 0.001286008 -0.000275776 6 6 0.000002671 0.000048435 -0.000041004 7 6 0.000131065 -0.000129263 -0.000212486 8 1 0.000341719 0.000049201 -0.000171790 9 1 -0.000019293 -0.000046583 0.000109681 10 1 0.000046433 0.000059826 -0.000007706 11 1 -0.000045251 -0.000092919 -0.000036791 12 6 0.000326488 -0.000449298 -0.000758176 13 1 0.000000426 0.000003158 -0.000025461 14 6 -0.000034752 0.000001310 0.000036639 15 1 -0.000006052 0.000034049 -0.000015642 16 6 -0.000048404 -0.000522085 0.000138942 17 1 -0.000050296 0.000139176 0.000026677 18 6 -0.000503149 0.000735441 -0.000246454 19 1 0.000136944 -0.000023607 0.000349184 20 6 -0.000114108 0.000620205 0.000967859 21 1 -0.000058392 -0.000060520 0.000031680 22 6 -0.000325777 0.000196659 0.000099559 23 1 0.000010460 -0.000169229 -0.000128415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286008 RMS 0.000381298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001397453 RMS 0.000135453 Search for a saddle point. Step number 39 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02880 -0.00046 0.00309 0.00639 0.00778 Eigenvalues --- 0.00861 0.00874 0.01114 0.01197 0.01244 Eigenvalues --- 0.01397 0.01423 0.01548 0.02049 0.02177 Eigenvalues --- 0.02294 0.02400 0.02585 0.02912 0.03042 Eigenvalues --- 0.03109 0.03365 0.03396 0.03695 0.03781 Eigenvalues --- 0.03977 0.04354 0.04592 0.05449 0.06038 Eigenvalues --- 0.07118 0.08059 0.09314 0.09925 0.11531 Eigenvalues --- 0.12233 0.13048 0.13389 0.13638 0.17402 Eigenvalues --- 0.19182 0.20096 0.21471 0.25083 0.25273 Eigenvalues --- 0.26756 0.27261 0.28166 0.28674 0.28930 Eigenvalues --- 0.29672 0.30625 0.33430 0.36598 0.38316 Eigenvalues --- 0.39631 0.40422 0.40488 0.40605 0.40788 Eigenvalues --- 0.53053 0.63807 0.68346 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 0.35607 0.33759 0.25603 0.24511 0.23236 R24 R25 R30 D76 D91 1 0.22584 0.22173 0.19492 -0.12262 0.11986 RFO step: Lambda0=2.633597490D-07 Lambda=-5.22889160D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.03441287 RMS(Int)= 0.00189753 Iteration 2 RMS(Cart)= 0.00152862 RMS(Int)= 0.00041441 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00041441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63326 0.00016 0.00000 0.00239 0.00253 2.63580 R2 2.25364 -0.00140 0.00000 -0.00850 -0.00850 2.24514 R3 2.79826 -0.00001 0.00000 0.00468 0.00460 2.80286 R4 2.63747 -0.00080 0.00000 -0.01153 -0.01137 2.62610 R5 2.25230 -0.00069 0.00000 -0.00134 -0.00134 2.25095 R6 2.79940 -0.00042 0.00000 -0.00674 -0.00677 2.79263 R7 2.94771 0.00001 0.00000 0.00018 0.00141 2.94912 R8 2.04363 0.00008 0.00000 0.00132 0.00293 2.04656 R9 2.05024 0.00000 0.00000 0.00027 0.00027 2.05051 R10 2.86739 0.00014 0.00000 0.00281 0.00326 2.87064 R11 2.04418 -0.00002 0.00000 -0.00011 -0.00011 2.04407 R12 2.05041 -0.00002 0.00000 -0.00053 -0.00053 2.04988 R13 2.86737 0.00014 0.00000 0.00392 0.00497 2.87234 R14 6.16350 0.00026 0.00000 0.23827 0.23662 6.40012 R15 2.02612 -0.00002 0.00000 0.00002 0.00002 2.02614 R16 2.63832 0.00011 0.00000 -0.00048 -0.00026 2.63807 R17 2.59181 -0.00076 0.00000 -0.00573 -0.00562 2.58619 R18 2.02617 0.00001 0.00000 -0.00012 -0.00012 2.02605 R19 2.59039 -0.00007 0.00000 -0.00113 -0.00101 2.58938 R20 2.01304 -0.00010 0.00000 -0.00056 -0.00053 2.01251 R21 2.58839 0.00003 0.00000 0.00447 0.00545 2.59384 R22 4.21512 0.00003 0.00000 -0.03415 -0.03420 4.18092 R23 4.93677 0.00001 0.00000 -0.03107 -0.03093 4.90584 R24 5.57408 -0.00004 0.00000 0.02388 0.02313 5.59721 R25 4.64940 0.00003 0.00000 -0.04404 -0.04321 4.60619 R26 2.01320 -0.00012 0.00000 -0.00196 -0.00170 2.01149 R27 5.57770 0.00002 0.00000 -0.02767 -0.02907 5.54863 R28 4.21841 -0.00002 0.00000 0.02600 0.02572 4.24412 R29 4.94518 -0.00009 0.00000 0.02127 0.02139 4.96657 R30 4.65619 -0.00009 0.00000 0.03140 0.03169 4.68787 R31 2.02932 0.00008 0.00000 0.00124 0.00164 2.03096 R32 2.03011 -0.00009 0.00000 -0.00227 -0.00198 2.02814 A1 2.13868 0.00003 0.00000 0.00037 0.00041 2.13909 A2 1.85264 -0.00010 0.00000 -0.00123 -0.00133 1.85132 A3 2.29182 0.00007 0.00000 0.00082 0.00087 2.29269 A4 2.13919 -0.00041 0.00000 -0.00574 -0.00574 2.13345 A5 1.85072 0.00038 0.00000 0.00724 0.00720 1.85792 A6 2.29320 0.00003 0.00000 -0.00140 -0.00140 2.29180 A7 1.93270 -0.00008 0.00000 -0.00125 -0.00098 1.93172 A8 1.93850 -0.00002 0.00000 -0.00336 -0.00272 1.93578 A9 1.89917 -0.00001 0.00000 -0.00025 0.00047 1.89964 A10 1.96253 -0.00001 0.00000 0.00188 0.00012 1.96265 A11 1.86335 0.00001 0.00000 0.00114 0.00059 1.86394 A12 1.92846 0.00005 0.00000 0.00759 0.00832 1.93678 A13 1.86747 -0.00002 0.00000 -0.00733 -0.00707 1.86040 A14 1.93827 -0.00002 0.00000 -0.00124 -0.00097 1.93730 A15 1.89802 0.00008 0.00000 0.00397 0.00438 1.90240 A16 1.96420 -0.00008 0.00000 -0.00364 -0.00471 1.95949 A17 1.86380 -0.00003 0.00000 -0.00147 -0.00167 1.86213 A18 1.93087 0.00011 0.00000 0.00200 0.00230 1.93317 A19 1.86407 -0.00005 0.00000 0.00063 0.00097 1.86503 A20 1.28332 -0.00005 0.00000 -0.06321 -0.06338 1.21994 A21 2.08616 -0.00007 0.00000 -0.00089 -0.00079 2.08537 A22 2.09570 -0.00009 0.00000 -0.00336 -0.00327 2.09242 A23 2.07411 0.00017 0.00000 0.00233 0.00209 2.07620 A24 2.08527 0.00008 0.00000 0.00172 0.00178 2.08706 A25 2.07596 -0.00009 0.00000 -0.00283 -0.00305 2.07291 A26 2.09416 0.00001 0.00000 0.00258 0.00270 2.09686 A27 2.10293 0.00008 0.00000 -0.00425 -0.00418 2.09875 A28 1.88820 -0.00007 0.00000 -0.00268 -0.00267 1.88553 A29 1.64347 0.00004 0.00000 0.02994 0.03040 1.67387 A30 1.47540 0.00005 0.00000 0.04202 0.04251 1.51790 A31 1.92617 -0.00004 0.00000 -0.02080 -0.02081 1.90536 A32 1.49759 -0.00005 0.00000 0.04896 0.04851 1.54610 A33 0.97595 0.00004 0.00000 -0.02604 -0.02511 0.95084 A34 1.24243 -0.00003 0.00000 -0.02769 -0.02784 1.21459 A35 1.57021 -0.00002 0.00000 -0.02217 -0.02216 1.54805 A36 0.69990 0.00003 0.00000 -0.01886 -0.01872 0.68118 A37 2.21615 -0.00003 0.00000 -0.00124 -0.00145 2.21469 A38 1.31817 0.00002 0.00000 -0.02382 -0.02327 1.29490 A39 2.14359 -0.00001 0.00000 0.03083 0.03061 2.17421 A40 2.29836 0.00000 0.00000 0.00431 0.00266 2.30102 A41 1.07399 -0.00003 0.00000 -0.00281 -0.00284 1.07115 A42 1.49248 -0.00001 0.00000 0.00030 0.00037 1.49285 A43 1.88874 -0.00014 0.00000 -0.00229 -0.00241 1.88632 A44 2.10206 0.00014 0.00000 0.00679 0.00690 2.10896 A45 1.92185 -0.00014 0.00000 0.02055 0.02056 1.94241 A46 1.65131 0.00000 0.00000 -0.02403 -0.02366 1.62765 A47 1.48572 0.00006 0.00000 -0.03420 -0.03383 1.45189 A48 2.21404 0.00003 0.00000 0.00336 0.00318 2.21722 A49 2.29430 -0.00004 0.00000 -0.00466 -0.00576 2.28854 A50 2.15232 0.00000 0.00000 -0.03167 -0.03190 2.12042 A51 1.31789 -0.00002 0.00000 0.01959 0.01997 1.33786 A52 1.07312 -0.00003 0.00000 0.00155 0.00167 1.07479 A53 1.49080 -0.00004 0.00000 -0.00077 -0.00060 1.49020 A54 2.09404 0.00007 0.00000 0.00933 0.00894 2.10298 A55 1.64152 0.00004 0.00000 0.00284 0.00258 1.64410 A56 1.44297 0.00002 0.00000 0.01592 0.01611 1.45908 A57 1.44861 0.00006 0.00000 -0.01614 -0.01683 1.43178 A58 2.03628 -0.00006 0.00000 -0.00682 -0.00613 2.03015 A59 1.70906 0.00001 0.00000 -0.00136 -0.00132 1.70773 A60 2.15503 -0.00002 0.00000 0.00091 0.00027 2.15530 A61 1.44857 0.00001 0.00000 0.01624 0.01656 1.46512 A62 2.08075 -0.00001 0.00000 -0.00290 -0.00311 2.07765 A63 0.81144 -0.00002 0.00000 0.00591 0.00626 0.81769 A64 1.44973 -0.00001 0.00000 -0.01872 -0.01853 1.43120 A65 2.17384 -0.00003 0.00000 0.00431 0.00414 2.17798 A66 2.10035 -0.00006 0.00000 -0.01038 -0.01035 2.08999 A67 1.43682 0.00005 0.00000 0.02762 0.02724 1.46407 A68 1.63220 0.00005 0.00000 0.01109 0.01079 1.64299 A69 1.43660 0.00006 0.00000 -0.00275 -0.00281 1.43380 A70 2.03486 -0.00004 0.00000 0.00153 0.00172 2.03658 A71 1.45214 -0.00006 0.00000 -0.01848 -0.01831 1.43383 A72 1.70879 -0.00003 0.00000 -0.00040 -0.00040 1.70839 A73 2.15369 -0.00004 0.00000 -0.00190 -0.00239 2.15130 A74 2.07856 0.00009 0.00000 0.00485 0.00466 2.08322 A75 0.81116 0.00000 0.00000 -0.00309 -0.00279 0.80837 A76 2.17785 0.00000 0.00000 -0.00278 -0.00286 2.17499 A77 1.45012 -0.00002 0.00000 0.01562 0.01589 1.46602 A78 3.60052 0.00003 0.00000 0.04470 0.04433 3.64486 A79 3.39267 -0.00003 0.00000 -0.00378 -0.00367 3.38900 D1 -3.00808 0.00000 0.00000 -0.00157 -0.00184 -3.00992 D2 0.14312 0.00002 0.00000 0.00171 0.00149 0.14461 D3 -2.84539 -0.00001 0.00000 0.01742 0.01744 -2.82795 D4 -0.08527 -0.00005 0.00000 -0.00227 -0.00202 -0.08729 D5 1.83802 -0.00006 0.00000 0.00840 0.00774 1.84577 D6 2.22214 -0.00004 0.00000 0.01686 0.01631 2.23844 D7 0.77098 -0.00005 0.00000 -0.00259 -0.00219 0.76878 D8 0.30699 0.00001 0.00000 0.02110 0.02118 0.32816 D9 3.06711 -0.00003 0.00000 0.00141 0.00172 3.06883 D10 -1.29278 -0.00004 0.00000 0.01208 0.01148 -1.28130 D11 -0.90867 -0.00002 0.00000 0.02054 0.02005 -0.88862 D12 -2.35983 -0.00003 0.00000 0.00109 0.00155 -2.35829 D13 3.00987 -0.00005 0.00000 -0.00860 -0.00842 3.00145 D14 -0.14321 0.00000 0.00000 -0.00100 -0.00088 -0.14408 D15 0.08565 -0.00003 0.00000 -0.00064 -0.00064 0.08501 D16 2.83952 0.00003 0.00000 0.01832 0.01835 2.85787 D17 -0.76737 0.00000 0.00000 0.00087 0.00055 -0.76682 D18 -1.83695 0.00003 0.00000 0.01042 0.01077 -1.82618 D19 -2.22126 0.00001 0.00000 0.01730 0.01762 -2.20363 D20 -3.06884 0.00002 0.00000 0.00786 0.00782 -3.06102 D21 -0.31497 0.00008 0.00000 0.02682 0.02681 -0.28816 D22 2.36133 0.00005 0.00000 0.00938 0.00901 2.37034 D23 1.29175 0.00008 0.00000 0.01892 0.01923 1.31098 D24 0.90744 0.00006 0.00000 0.02581 0.02609 0.93352 D25 0.03061 -0.00001 0.00000 -0.09862 -0.09870 -0.06809 D26 2.07658 -0.00001 0.00000 -0.09872 -0.09863 1.97795 D27 -2.14492 -0.00007 0.00000 -0.09755 -0.09745 -2.24237 D28 -2.01565 -0.00001 0.00000 -0.09790 -0.09812 -2.11377 D29 0.03032 -0.00001 0.00000 -0.09800 -0.09806 -0.06774 D30 2.09200 -0.00007 0.00000 -0.09683 -0.09688 1.99513 D31 2.20190 0.00003 0.00000 -0.08978 -0.08973 2.11216 D32 -2.03532 0.00003 0.00000 -0.08988 -0.08967 -2.12498 D33 0.02636 -0.00003 0.00000 -0.08871 -0.08848 -0.06212 D34 1.03351 0.00006 0.00000 -0.00186 -0.00293 1.03058 D35 3.10152 0.00005 0.00000 -0.00333 -0.00351 3.09801 D36 -1.15694 0.00006 0.00000 -0.00746 -0.00726 -1.16419 D37 0.54352 -0.00001 0.00000 0.06975 0.06969 0.61321 D38 -0.80824 0.00001 0.00000 0.07156 0.07184 -0.73639 D39 -1.22422 0.00000 0.00000 0.06533 0.06556 -1.15866 D40 -1.62718 0.00002 0.00000 0.07615 0.07656 -1.55062 D41 -2.99314 0.00000 0.00000 0.06013 0.06030 -2.93283 D42 2.72033 -0.00001 0.00000 0.07252 0.07258 2.79291 D43 1.36858 0.00001 0.00000 0.07433 0.07473 1.44331 D44 0.95259 0.00000 0.00000 0.06811 0.06845 1.02104 D45 0.54963 0.00002 0.00000 0.07892 0.07945 0.62908 D46 -0.81632 0.00000 0.00000 0.06290 0.06318 -0.75313 D47 -1.54069 0.00002 0.00000 0.07370 0.07359 -1.46710 D48 -2.89244 0.00004 0.00000 0.07551 0.07574 -2.81670 D49 2.97475 0.00003 0.00000 0.06928 0.06946 3.04422 D50 2.57180 0.00005 0.00000 0.08010 0.08046 2.65226 D51 1.20584 0.00003 0.00000 0.06408 0.06420 1.27004 D52 -0.58291 -0.00002 0.00000 0.06006 0.06005 -0.52285 D53 1.18963 0.00003 0.00000 0.06196 0.06180 1.25143 D54 1.59178 -0.00002 0.00000 0.07313 0.07281 1.66459 D55 0.77360 0.00001 0.00000 0.06694 0.06687 0.84047 D56 2.96039 0.00000 0.00000 0.06192 0.06169 3.02208 D57 -2.76250 -0.00001 0.00000 0.06288 0.06308 -2.69942 D58 -0.98996 0.00004 0.00000 0.06479 0.06483 -0.92514 D59 -0.58781 0.00000 0.00000 0.07596 0.07583 -0.51198 D60 -1.40599 0.00002 0.00000 0.06977 0.06989 -1.33610 D61 0.78079 0.00001 0.00000 0.06474 0.06472 0.84551 D62 1.49866 0.00000 0.00000 0.06324 0.06332 1.56198 D63 -3.01199 0.00005 0.00000 0.06514 0.06507 -2.94692 D64 -2.60984 0.00001 0.00000 0.07632 0.07607 -2.53376 D65 2.85517 0.00003 0.00000 0.07012 0.07013 2.92530 D66 -1.24123 0.00002 0.00000 0.06510 0.06496 -1.17628 D67 -2.01277 -0.00005 0.00000 0.01539 0.01573 -1.99704 D68 1.80847 -0.00003 0.00000 0.04961 0.05056 1.85904 D69 -0.42964 -0.00001 0.00000 -0.00674 -0.00728 -0.43692 D70 -0.69525 -0.00003 0.00000 -0.00592 -0.00646 -0.70171 D71 0.75448 -0.00001 0.00000 0.01836 0.01883 0.77331 D72 0.00341 0.00001 0.00000 -0.01077 -0.01083 -0.00742 D73 -2.88713 0.00001 0.00000 -0.01768 -0.01768 -2.90481 D74 2.89674 -0.00001 0.00000 -0.01983 -0.01999 2.87674 D75 0.00620 -0.00001 0.00000 -0.02674 -0.02685 -0.02065 D76 -2.79073 0.00005 0.00000 -0.00570 -0.00601 -2.79674 D77 1.75830 -0.00002 0.00000 -0.01043 -0.01037 1.74793 D78 1.71517 -0.00002 0.00000 -0.03612 -0.03620 1.67897 D79 2.13592 -0.00001 0.00000 0.00569 0.00582 2.14174 D80 -0.06100 0.00002 0.00000 -0.00840 -0.00828 -0.06928 D81 0.60052 0.00007 0.00000 0.00305 0.00283 0.60335 D82 -1.13364 0.00000 0.00000 -0.00168 -0.00153 -1.13517 D83 -1.17677 0.00000 0.00000 -0.02737 -0.02736 -1.20413 D84 -0.75602 0.00000 0.00000 0.01444 0.01466 -0.74136 D85 -2.95294 0.00003 0.00000 0.00035 0.00057 -2.95238 D86 -0.59642 0.00000 0.00000 -0.00831 -0.00816 -0.60458 D87 0.74677 0.00003 0.00000 0.01554 0.01540 0.76218 D88 1.12806 0.00003 0.00000 0.00214 0.00190 1.12996 D89 1.17596 0.00000 0.00000 -0.02179 -0.02192 1.15404 D90 2.94999 0.00002 0.00000 0.00240 0.00226 2.95225 D91 2.79754 -0.00001 0.00000 -0.01512 -0.01491 2.78262 D92 -2.14246 0.00002 0.00000 0.00873 0.00865 -2.13381 D93 -1.76118 0.00002 0.00000 -0.00467 -0.00485 -1.76603 D94 -1.71328 -0.00001 0.00000 -0.02860 -0.02867 -1.74194 D95 0.06076 0.00001 0.00000 -0.00441 -0.00449 0.05627 D96 -0.00034 0.00008 0.00000 0.00218 0.00202 0.00168 D97 -2.72235 -0.00002 0.00000 -0.01919 -0.01941 -2.74176 D98 1.74264 0.00002 0.00000 -0.05086 -0.05053 1.69211 D99 -2.65304 0.00006 0.00000 0.03692 0.03770 -2.61534 D100 0.90813 -0.00003 0.00000 0.01555 0.01627 0.92441 D101 -0.91006 0.00000 0.00000 -0.01613 -0.01485 -0.92491 D102 2.72802 0.00006 0.00000 -0.02003 -0.01989 2.70813 D103 0.00601 -0.00003 0.00000 -0.04140 -0.04132 -0.03531 D104 -1.81218 0.00000 0.00000 -0.07307 -0.07244 -1.88462 D105 -1.73010 0.00007 0.00000 -0.05701 -0.05760 -1.78770 D106 1.83107 -0.00003 0.00000 -0.07838 -0.07904 1.75204 D107 0.01288 0.00001 0.00000 -0.11006 -0.11016 -0.09727 D108 -3.06745 0.00000 0.00000 0.03496 0.03552 -3.03193 D109 -0.95491 0.00008 0.00000 0.04487 0.04498 -0.90993 D110 -0.38531 -0.00002 0.00000 -0.01488 -0.01454 -0.39985 D111 1.72722 0.00005 0.00000 -0.00498 -0.00508 1.72214 D112 -1.13120 -0.00006 0.00000 -0.00504 -0.00459 -1.13579 D113 0.98133 0.00002 0.00000 0.00487 0.00487 0.98620 D114 2.61064 0.00005 0.00000 0.01817 0.01807 2.62871 D115 0.48196 0.00011 0.00000 0.03079 0.03085 0.51281 D116 -2.15996 0.00008 0.00000 -0.01144 -0.01144 -2.17140 D117 -1.62795 0.00003 0.00000 0.03915 0.03913 -1.58882 D118 -0.49195 0.00003 0.00000 0.00172 0.00229 -0.48966 D119 -2.62063 0.00009 0.00000 0.01434 0.01507 -2.60556 D120 1.02064 0.00006 0.00000 -0.02789 -0.02722 0.99342 D121 1.55264 0.00001 0.00000 0.02270 0.02336 1.57600 D122 -0.04308 -0.00003 0.00000 0.00939 0.00952 -0.03356 D123 -2.17176 0.00003 0.00000 0.02201 0.02230 -2.14946 D124 1.46950 0.00001 0.00000 -0.02022 -0.01999 1.44951 D125 2.00151 -0.00004 0.00000 0.03037 0.03059 2.03209 D126 1.15320 -0.00001 0.00000 -0.02930 -0.02959 1.12361 D127 -0.97547 0.00005 0.00000 -0.01668 -0.01681 -0.99229 D128 2.66579 0.00003 0.00000 -0.05892 -0.05910 2.60669 D129 -3.08539 -0.00002 0.00000 -0.00833 -0.00853 -3.09392 D130 1.17126 -0.00001 0.00000 -0.02975 -0.02996 1.14130 D131 -0.95741 0.00005 0.00000 -0.01713 -0.01718 -0.97460 D132 2.68385 0.00003 0.00000 -0.05937 -0.05947 2.62438 D133 -3.06733 -0.00002 0.00000 -0.00878 -0.00890 -3.07623 D134 -2.60932 -0.00010 0.00000 0.01724 0.01755 -2.59177 D135 -0.48896 -0.00005 0.00000 0.02683 0.02668 -0.46228 D136 2.16363 -0.00007 0.00000 -0.01958 -0.01987 2.14376 D137 1.61998 -0.00006 0.00000 0.03621 0.03621 1.65619 D138 0.05097 -0.00009 0.00000 0.01204 0.01212 0.06308 D139 2.17132 -0.00003 0.00000 0.02164 0.02125 2.19257 D140 -1.45927 -0.00006 0.00000 -0.02477 -0.02531 -1.48458 D141 -2.00292 -0.00004 0.00000 0.03102 0.03078 -1.97215 D142 -1.14019 -0.00004 0.00000 -0.02328 -0.02280 -1.16299 D143 0.98016 0.00001 0.00000 -0.01368 -0.01367 0.96649 D144 -2.65043 -0.00001 0.00000 -0.06009 -0.06023 -2.71066 D145 3.08911 0.00000 0.00000 -0.00430 -0.00414 3.08496 D146 -1.15896 -0.00003 0.00000 -0.02230 -0.02190 -1.18086 D147 0.96140 0.00002 0.00000 -0.01270 -0.01277 0.94863 D148 -2.66919 0.00000 0.00000 -0.05911 -0.05933 -2.72852 D149 3.07034 0.00001 0.00000 -0.00332 -0.00325 3.06710 D150 3.06298 -0.00014 0.00000 0.03069 0.03063 3.09362 D151 0.94593 -0.00008 0.00000 0.03914 0.03910 0.98503 D152 1.13590 0.00001 0.00000 -0.00584 -0.00585 1.13005 D153 -0.98116 0.00007 0.00000 0.00261 0.00262 -0.97853 Item Value Threshold Converged? Maximum Force 0.001397 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.192911 0.001800 NO RMS Displacement 0.034766 0.001200 NO Predicted change in Energy=-2.130426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773455 -0.461675 2.844812 2 6 0 1.926175 1.822925 2.899183 3 8 0 1.364300 0.701329 3.497108 4 8 0 1.607270 2.930421 3.200184 5 8 0 1.318659 -1.529918 3.096890 6 6 0 5.690173 1.280957 2.245264 7 6 0 5.577449 -0.269343 2.106129 8 1 0 5.621284 1.761956 1.277395 9 1 0 6.667131 1.526483 2.648592 10 1 0 5.384832 -0.553480 1.080370 11 1 0 6.525821 -0.718463 2.381006 12 6 0 4.244498 -0.256160 4.231538 13 1 0 3.759285 -0.814470 5.007710 14 6 0 4.303513 1.135752 4.320562 15 1 0 3.857459 1.631782 5.159892 16 6 0 2.821198 -0.045075 1.881180 17 1 0 3.090412 -0.683253 1.072217 18 6 0 2.909365 1.324273 1.915028 19 1 0 3.287758 1.961469 1.150945 20 6 0 4.526394 -0.856080 3.034220 21 1 0 4.313538 -1.902420 2.912060 22 6 0 4.666109 1.852774 3.210625 23 1 0 4.547270 2.919418 3.211249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290345 0.000000 3 O 1.394803 1.389675 0.000000 4 O 3.414707 1.191154 2.261868 0.000000 5 O 1.188076 3.413168 2.267315 4.470859 0.000000 6 C 4.328615 3.858629 4.540513 4.505851 5.266537 7 C 3.879822 4.282327 4.541767 5.215147 4.550598 8 H 4.712444 4.035809 4.916703 4.601602 5.714856 9 H 5.285769 4.756821 5.433312 5.279914 6.176464 10 H 4.020415 4.573587 4.855908 5.558880 4.642580 11 H 4.781846 5.280522 5.468345 6.178798 5.318410 12 C 2.841003 3.387092 3.122773 4.262975 3.386801 13 H 2.957383 3.842139 3.211778 4.682149 3.181156 14 C 3.336287 2.853816 3.083144 3.427216 4.184797 15 H 3.753029 2.979463 3.137903 3.254270 4.549486 16 C 1.483210 2.307992 2.300195 3.473754 2.437280 17 H 2.219362 3.312730 3.282777 4.448212 2.820504 18 C 2.311796 1.477795 2.297447 2.434499 3.474701 19 H 3.321736 2.220234 3.285137 2.821752 4.455764 20 C 2.787491 3.735833 3.555084 4.783975 3.278346 21 H 2.921009 4.424688 3.977411 5.546463 3.023611 22 C 3.722626 2.757739 3.508538 3.243135 4.760353 23 H 4.388635 2.858290 3.890107 2.940041 5.498508 6 7 8 9 10 6 C 0.000000 7 C 1.560607 0.000000 8 H 1.082994 2.194287 0.000000 9 H 1.085083 2.169485 1.740525 0.000000 10 H 2.194395 1.081673 2.335802 2.903422 0.000000 11 H 2.171270 1.084748 2.861577 2.265249 1.738025 12 C 2.897928 2.508843 3.833444 3.398924 3.364316 13 H 3.968658 3.467284 4.901047 4.416001 4.258465 14 C 2.500155 2.915634 3.374837 2.921446 3.810722 15 H 3.460776 3.987243 4.266358 3.769877 4.873473 16 C 3.181499 2.774494 3.386798 4.224917 2.733494 17 H 3.463079 2.725004 3.525119 4.490080 2.298102 18 C 2.800682 3.113647 2.820044 3.834033 3.217226 19 H 2.726211 3.336402 2.345451 3.721871 3.275312 20 C 2.558077 1.519977 3.337563 3.226154 2.155461 21 H 3.531802 2.216740 4.220187 4.167276 2.514438 22 C 1.519080 2.560045 2.158237 2.103910 3.293115 23 H 2.218988 3.528562 2.496601 2.598203 4.159708 11 12 13 14 15 11 H 0.000000 12 C 2.973656 0.000000 13 H 3.816086 1.072187 0.000000 14 C 3.484056 1.396004 2.138158 0.000000 15 H 4.512872 2.139150 2.452946 1.072139 0.000000 16 C 3.798356 2.755816 3.353680 3.089045 3.825656 17 H 3.676439 3.390520 3.994084 3.915628 4.759919 18 C 4.179553 3.105892 3.855031 2.786716 3.394493 19 H 4.379514 3.914496 4.775229 3.429292 4.062623 20 C 2.107922 1.368553 2.117747 2.381543 3.339971 21 H 2.564755 2.110915 2.425404 3.348801 4.213233 22 C 3.279948 2.380676 3.341561 1.370240 2.121884 23 H 4.223523 3.349172 4.217832 2.114582 2.435375 16 17 18 19 20 16 C 0.000000 17 H 1.064973 0.000000 18 C 1.372601 2.184781 0.000000 19 H 2.185668 2.653244 1.064436 0.000000 20 C 2.212447 2.437492 2.936207 3.608258 0.000000 21 H 2.596059 2.523376 3.657502 4.368454 1.074736 22 C 2.961917 3.672471 2.245892 2.480715 2.718184 23 H 3.679216 4.435891 2.628195 2.597862 3.779703 21 22 23 21 H 0.000000 22 C 3.783507 0.000000 23 H 4.836761 1.073244 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 -1.471348 -1.133808 -0.215414 2 6 0 -1.443123 1.156332 -0.227502 3 8 0 -2.005540 0.024152 0.349604 4 8 0 -1.848281 2.253220 -0.000500 5 8 0 -1.894198 -2.217320 0.026915 6 6 0 2.391381 0.802597 -0.473420 7 6 0 2.373830 -0.755056 -0.567785 8 1 0 2.398801 1.249562 -1.459849 9 1 0 3.307134 1.113565 0.018617 10 1 0 2.303833 -1.080273 -1.597033 11 1 0 3.310368 -1.142825 -0.181510 12 6 0 0.828194 -0.750854 1.408394 13 1 0 0.294338 -1.311247 2.150380 14 6 0 0.805777 0.644254 1.453121 15 1 0 0.249880 1.140186 2.224168 16 6 0 -0.351963 -0.689589 -1.081184 17 1 0 0.032461 -1.336194 -1.835032 18 6 0 -0.338524 0.682932 -1.087521 19 1 0 0.083909 1.316549 -1.831231 20 6 0 1.263626 -1.370334 0.268402 21 1 0 1.118868 -2.430012 0.162643 22 6 0 1.244367 1.346201 0.361120 23 1 0 1.071264 2.404226 0.311425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2400174 0.8934343 0.6721189 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8399351468 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610180303 A.U. after 13 cycles Convg = 0.5407D-08 -V/T = 2.0019 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 0.003020456 0.005631927 -0.000889527 2 6 -0.000588965 0.002269851 -0.000999360 3 8 -0.000128428 -0.003657219 0.000339807 4 8 0.000026204 0.002867543 0.000415525 5 8 -0.002488985 -0.005681330 0.001149106 6 6 -0.000350224 -0.000099068 -0.000520085 7 6 -0.000770862 0.000394734 0.000919127 8 1 -0.000444983 -0.000147546 0.001090827 9 1 0.000058180 -0.000061871 -0.000148930 10 1 -0.000331838 -0.000330978 0.000081822 11 1 0.000240451 0.000424694 0.000119247 12 6 -0.000832582 0.001763868 0.002969806 13 1 0.000061908 -0.000020903 0.000151882 14 6 0.000303218 0.000170987 0.000013632 15 1 -0.000080843 -0.000104703 -0.000014000 16 6 -0.000191376 0.001932978 -0.000883579 17 1 0.000155712 -0.000074760 -0.000293142 18 6 0.001151055 -0.003078537 0.001239871 19 1 -0.000116194 0.000302271 -0.000289020 20 6 0.000743268 -0.002467434 -0.003498977 21 1 0.000184121 0.000304916 0.000118743 22 6 0.000670543 -0.000765404 -0.001111371 23 1 -0.000289836 0.000425985 0.000038596 ------------------------------------------------------------------- Cartesian Forces: Max 0.005681330 RMS 0.001547757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006304885 RMS 0.000555934 Search for a saddle point. Step number 40 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 18 19 21 22 25 26 27 28 29 30 32 33 34 35 36 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02944 0.00051 0.00209 0.00550 0.00765 Eigenvalues --- 0.00817 0.00873 0.01117 0.01195 0.01231 Eigenvalues --- 0.01396 0.01422 0.01550 0.02104 0.02167 Eigenvalues --- 0.02322 0.02403 0.02608 0.02946 0.03035 Eigenvalues --- 0.03105 0.03357 0.03382 0.03699 0.03790 Eigenvalues --- 0.03979 0.04342 0.04583 0.05424 0.06022 Eigenvalues --- 0.07118 0.08058 0.09367 0.09881 0.11461 Eigenvalues --- 0.12241 0.13013 0.13499 0.13642 0.17377 Eigenvalues --- 0.18940 0.20048 0.21795 0.25019 0.25230 Eigenvalues --- 0.26648 0.27308 0.28003 0.28425 0.28860 Eigenvalues --- 0.29719 0.30389 0.33243 0.36505 0.38175 Eigenvalues --- 0.39630 0.40419 0.40483 0.40605 0.40782 Eigenvalues --- 0.52927 0.64003 0.69482 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 0.35109 0.34104 0.24631 0.24545 0.22898 R24 R25 R30 D76 D91 1 0.22694 0.22534 0.18016 -0.12003 0.11801 RFO step: Lambda0=4.875057087D-06 Lambda=-3.31284511D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02015733 RMS(Int)= 0.00028191 Iteration 2 RMS(Cart)= 0.00027488 RMS(Int)= 0.00015092 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63580 -0.00064 0.00000 -0.00171 -0.00166 2.63414 R2 2.24514 0.00630 0.00000 0.00680 0.00680 2.25193 R3 2.80286 -0.00033 0.00000 -0.00400 -0.00404 2.79882 R4 2.62610 0.00288 0.00000 0.00860 0.00867 2.63477 R5 2.25095 0.00276 0.00000 0.00123 0.00123 2.25218 R6 2.79263 0.00128 0.00000 0.00504 0.00503 2.79765 R7 2.94912 -0.00006 0.00000 -0.00195 -0.00154 2.94758 R8 2.04656 -0.00067 0.00000 -0.00302 -0.00249 2.04408 R9 2.05051 -0.00002 0.00000 -0.00015 -0.00015 2.05036 R10 2.87064 -0.00046 0.00000 -0.00282 -0.00264 2.86801 R11 2.04407 0.00007 0.00000 0.00005 0.00005 2.04412 R12 2.04988 0.00006 0.00000 0.00040 0.00040 2.05028 R13 2.87234 -0.00082 0.00000 -0.00444 -0.00409 2.86825 R14 6.40012 -0.00084 0.00000 -0.12564 -0.12617 6.27395 R15 2.02614 0.00009 0.00000 0.00001 0.00001 2.02615 R16 2.63807 -0.00043 0.00000 0.00000 0.00012 2.63818 R17 2.58619 0.00293 0.00000 0.00468 0.00473 2.59092 R18 2.02605 -0.00003 0.00000 0.00006 0.00006 2.02611 R19 2.58938 0.00022 0.00000 0.00081 0.00087 2.59025 R20 2.01251 0.00021 0.00000 0.00023 0.00025 2.01276 R21 2.59384 -0.00031 0.00000 -0.00486 -0.00446 2.58938 R22 4.18092 0.00007 0.00000 0.02939 0.02933 4.21025 R23 4.90584 0.00010 0.00000 0.02947 0.02953 4.93537 R24 5.59721 0.00005 0.00000 -0.01604 -0.01639 5.58082 R25 4.60619 0.00009 0.00000 0.03489 0.03525 4.64145 R26 2.01149 0.00028 0.00000 0.00121 0.00129 2.01279 R27 5.54863 -0.00013 0.00000 0.02085 0.02029 5.56891 R28 4.24412 -0.00006 0.00000 -0.02353 -0.02366 4.22046 R29 4.96657 0.00012 0.00000 -0.02479 -0.02474 4.94183 R30 4.68787 -0.00010 0.00000 -0.02991 -0.02975 4.65812 R31 2.03096 -0.00036 0.00000 -0.00157 -0.00144 2.02952 R32 2.02814 0.00028 0.00000 0.00129 0.00139 2.02953 A1 2.13909 -0.00007 0.00000 -0.00050 -0.00048 2.13861 A2 1.85132 0.00035 0.00000 0.00099 0.00094 1.85226 A3 2.29269 -0.00027 0.00000 -0.00044 -0.00042 2.29227 A4 2.13345 0.00164 0.00000 0.00471 0.00471 2.13816 A5 1.85792 -0.00149 0.00000 -0.00578 -0.00579 1.85214 A6 2.29180 -0.00015 0.00000 0.00105 0.00105 2.29285 A7 1.93172 0.00027 0.00000 0.00036 0.00047 1.93219 A8 1.93578 0.00024 0.00000 0.00235 0.00251 1.93829 A9 1.89964 0.00000 0.00000 -0.00154 -0.00133 1.89831 A10 1.96265 -0.00009 0.00000 0.00091 0.00045 1.96310 A11 1.86394 -0.00014 0.00000 0.00011 -0.00004 1.86390 A12 1.93678 -0.00014 0.00000 -0.00510 -0.00489 1.93190 A13 1.86040 0.00012 0.00000 0.00332 0.00336 1.86376 A14 1.93730 0.00009 0.00000 0.00101 0.00105 1.93836 A15 1.90240 -0.00037 0.00000 -0.00389 -0.00380 1.89859 A16 1.95949 0.00045 0.00000 0.00366 0.00346 1.96295 A17 1.86213 0.00016 0.00000 0.00106 0.00102 1.86315 A18 1.93317 -0.00048 0.00000 -0.00264 -0.00259 1.93058 A19 1.86503 0.00013 0.00000 0.00059 0.00067 1.86570 A20 1.21994 0.00014 0.00000 0.03256 0.03248 1.25242 A21 2.08537 0.00027 0.00000 0.00057 0.00059 2.08596 A22 2.09242 0.00040 0.00000 0.00182 0.00184 2.09426 A23 2.07620 -0.00067 0.00000 -0.00107 -0.00113 2.07507 A24 2.08706 -0.00029 0.00000 -0.00137 -0.00138 2.08568 A25 2.07291 0.00037 0.00000 0.00173 0.00169 2.07460 A26 2.09686 -0.00009 0.00000 -0.00136 -0.00134 2.09552 A27 2.09875 -0.00028 0.00000 0.00346 0.00349 2.10225 A28 1.88553 0.00026 0.00000 0.00207 0.00207 1.88761 A29 1.67387 -0.00015 0.00000 -0.02074 -0.02060 1.65327 A30 1.51790 -0.00022 0.00000 -0.02806 -0.02788 1.49002 A31 1.90536 0.00021 0.00000 0.01271 0.01265 1.91802 A32 1.54610 0.00011 0.00000 -0.03006 -0.03022 1.51589 A33 0.95084 -0.00005 0.00000 0.01501 0.01533 0.96617 A34 1.21459 0.00003 0.00000 0.01506 0.01507 1.22966 A35 1.54805 -0.00001 0.00000 0.01093 0.01100 1.55905 A36 0.68118 -0.00012 0.00000 0.00977 0.00986 0.69105 A37 2.21469 0.00008 0.00000 0.00114 0.00101 2.21570 A38 1.29490 0.00003 0.00000 0.01603 0.01625 1.31116 A39 2.17421 -0.00001 0.00000 -0.01976 -0.01980 2.15441 A40 2.30102 -0.00008 0.00000 -0.00431 -0.00497 2.29605 A41 1.07115 0.00009 0.00000 0.00162 0.00165 1.07281 A42 1.49285 -0.00001 0.00000 -0.00157 -0.00149 1.49135 A43 1.88632 0.00060 0.00000 0.00198 0.00192 1.88825 A44 2.10896 -0.00058 0.00000 -0.00543 -0.00537 2.10359 A45 1.94241 0.00055 0.00000 -0.01301 -0.01306 1.92936 A46 1.62765 0.00005 0.00000 0.01436 0.01445 1.64211 A47 1.45189 -0.00022 0.00000 0.02035 0.02046 1.47235 A48 2.21722 -0.00009 0.00000 -0.00160 -0.00169 2.21553 A49 2.28854 0.00022 0.00000 0.00842 0.00798 2.29653 A50 2.12042 -0.00001 0.00000 0.02029 0.02024 2.14065 A51 1.33786 -0.00009 0.00000 -0.01551 -0.01535 1.32251 A52 1.07479 0.00013 0.00000 -0.00078 -0.00069 1.07409 A53 1.49020 0.00018 0.00000 0.00184 0.00195 1.49215 A54 2.10298 -0.00027 0.00000 -0.00446 -0.00457 2.09842 A55 1.64410 -0.00019 0.00000 -0.00578 -0.00588 1.63822 A56 1.45908 -0.00010 0.00000 -0.01472 -0.01463 1.44445 A57 1.43178 -0.00020 0.00000 0.00777 0.00752 1.43930 A58 2.03015 0.00024 0.00000 0.00331 0.00352 2.03367 A59 1.70773 0.00002 0.00000 0.00096 0.00093 1.70867 A60 2.15530 0.00006 0.00000 -0.00035 -0.00067 2.15463 A61 1.46512 -0.00003 0.00000 -0.01122 -0.01110 1.45403 A62 2.07765 0.00005 0.00000 0.00221 0.00214 2.07979 A63 0.81769 0.00001 0.00000 -0.00489 -0.00475 0.81294 A64 1.43120 0.00010 0.00000 0.01427 0.01435 1.44555 A65 2.17798 0.00008 0.00000 -0.00059 -0.00065 2.17733 A66 2.08999 0.00021 0.00000 0.00458 0.00461 2.09460 A67 1.46407 -0.00014 0.00000 -0.01399 -0.01412 1.44995 A68 1.64299 -0.00012 0.00000 -0.00253 -0.00265 1.64035 A69 1.43380 -0.00011 0.00000 0.00611 0.00611 1.43991 A70 2.03658 0.00016 0.00000 -0.00026 -0.00021 2.03637 A71 1.43383 0.00031 0.00000 0.01284 0.01289 1.44672 A72 1.70839 0.00013 0.00000 0.00098 0.00097 1.70936 A73 2.15130 0.00020 0.00000 0.00356 0.00332 2.15462 A74 2.08322 -0.00038 0.00000 -0.00273 -0.00279 2.08043 A75 0.80837 -0.00003 0.00000 0.00219 0.00231 0.81068 A76 2.17499 -0.00008 0.00000 -0.00114 -0.00117 2.17382 A77 1.46602 -0.00001 0.00000 -0.01369 -0.01359 1.45243 A78 3.64486 -0.00018 0.00000 -0.02660 -0.02673 3.61813 A79 3.38900 0.00018 0.00000 0.00590 0.00594 3.39494 D1 -3.00992 0.00016 0.00000 0.00493 0.00483 -3.00509 D2 0.14461 0.00009 0.00000 0.00150 0.00141 0.14602 D3 -2.82795 -0.00006 0.00000 -0.01402 -0.01402 -2.84197 D4 -0.08729 0.00009 0.00000 0.00116 0.00126 -0.08603 D5 1.84577 0.00011 0.00000 -0.00759 -0.00785 1.83792 D6 2.23844 -0.00003 0.00000 -0.01414 -0.01433 2.22412 D7 0.76878 0.00008 0.00000 -0.00139 -0.00124 0.76754 D8 0.32816 -0.00013 0.00000 -0.01788 -0.01786 0.31031 D9 3.06883 0.00002 0.00000 -0.00270 -0.00259 3.06625 D10 -1.28130 0.00003 0.00000 -0.01145 -0.01169 -1.29299 D11 -0.88862 -0.00010 0.00000 -0.01800 -0.01817 -0.90679 D12 -2.35829 0.00001 0.00000 -0.00526 -0.00508 -2.36337 D13 3.00145 0.00000 0.00000 0.00216 0.00225 3.00369 D14 -0.14408 -0.00015 0.00000 -0.00305 -0.00300 -0.14708 D15 0.08501 0.00023 0.00000 0.00394 0.00393 0.08894 D16 2.85787 0.00005 0.00000 -0.00877 -0.00876 2.84910 D17 -0.76682 0.00000 0.00000 0.00066 0.00056 -0.76626 D18 -1.82618 -0.00008 0.00000 -0.00646 -0.00631 -1.83250 D19 -2.20363 -0.00001 0.00000 -0.01193 -0.01180 -2.21543 D20 -3.06102 0.00007 0.00000 -0.00192 -0.00195 -3.06297 D21 -0.28816 -0.00011 0.00000 -0.01463 -0.01464 -0.30281 D22 2.37034 -0.00016 0.00000 -0.00520 -0.00532 2.36502 D23 1.31098 -0.00023 0.00000 -0.01232 -0.01219 1.29878 D24 0.93352 -0.00017 0.00000 -0.01779 -0.01768 0.91584 D25 -0.06809 -0.00012 0.00000 0.04629 0.04627 -0.02182 D26 1.97795 -0.00009 0.00000 0.04580 0.04582 2.02377 D27 -2.24237 0.00012 0.00000 0.04625 0.04628 -2.19609 D28 -2.11377 -0.00009 0.00000 0.04573 0.04568 -2.06810 D29 -0.06774 -0.00006 0.00000 0.04524 0.04522 -0.02251 D30 1.99513 0.00014 0.00000 0.04569 0.04569 2.04082 D31 2.11216 -0.00018 0.00000 0.04207 0.04210 2.15426 D32 -2.12498 -0.00015 0.00000 0.04158 0.04164 -2.08334 D33 -0.06212 0.00005 0.00000 0.04203 0.04211 -0.02001 D34 1.03058 -0.00023 0.00000 0.00281 0.00251 1.03309 D35 3.09801 -0.00018 0.00000 0.00231 0.00226 3.10027 D36 -1.16419 -0.00020 0.00000 0.00367 0.00370 -1.16050 D37 0.61321 0.00016 0.00000 -0.03286 -0.03287 0.58034 D38 -0.73639 -0.00007 0.00000 -0.03834 -0.03827 -0.77466 D39 -1.15866 0.00003 0.00000 -0.03338 -0.03329 -1.19195 D40 -1.55062 -0.00006 0.00000 -0.04168 -0.04151 -1.59213 D41 -2.93283 0.00005 0.00000 -0.02938 -0.02931 -2.96215 D42 2.79291 0.00030 0.00000 -0.03300 -0.03298 2.75993 D43 1.44331 0.00007 0.00000 -0.03848 -0.03838 1.40493 D44 1.02104 0.00017 0.00000 -0.03351 -0.03340 0.98764 D45 0.62908 0.00008 0.00000 -0.04182 -0.04162 0.58746 D46 -0.75313 0.00019 0.00000 -0.02952 -0.02942 -0.78256 D47 -1.46710 0.00013 0.00000 -0.03362 -0.03365 -1.50075 D48 -2.81670 -0.00010 0.00000 -0.03909 -0.03905 -2.85575 D49 3.04422 0.00001 0.00000 -0.03413 -0.03407 3.01014 D50 2.65226 -0.00008 0.00000 -0.04244 -0.04229 2.60996 D51 1.27004 0.00003 0.00000 -0.03013 -0.03010 1.23995 D52 -0.52285 0.00006 0.00000 -0.02777 -0.02777 -0.55062 D53 1.25143 -0.00009 0.00000 -0.03108 -0.03114 1.22029 D54 1.66459 0.00000 0.00000 -0.03888 -0.03901 1.62558 D55 0.84047 -0.00003 0.00000 -0.03504 -0.03503 0.80545 D56 3.02208 0.00000 0.00000 -0.03119 -0.03127 2.99081 D57 -2.69942 -0.00002 0.00000 -0.02981 -0.02975 -2.72917 D58 -0.92514 -0.00017 0.00000 -0.03312 -0.03312 -0.95826 D59 -0.51198 -0.00009 0.00000 -0.04092 -0.04099 -0.55297 D60 -1.33610 -0.00011 0.00000 -0.03708 -0.03701 -1.37310 D61 0.84551 -0.00008 0.00000 -0.03323 -0.03325 0.81226 D62 1.56198 -0.00004 0.00000 -0.03003 -0.02999 1.53199 D63 -2.94692 -0.00019 0.00000 -0.03334 -0.03337 -2.98029 D64 -2.53376 -0.00011 0.00000 -0.04115 -0.04124 -2.57500 D65 2.92530 -0.00013 0.00000 -0.03730 -0.03725 2.88805 D66 -1.17628 -0.00010 0.00000 -0.03346 -0.03350 -1.20977 D67 -1.99704 0.00010 0.00000 -0.01081 -0.01075 -2.00779 D68 1.85904 0.00006 0.00000 -0.03321 -0.03287 1.82617 D69 -0.43692 0.00002 0.00000 0.00494 0.00475 -0.43218 D70 -0.70171 0.00013 0.00000 0.00552 0.00533 -0.69638 D71 0.77331 0.00012 0.00000 -0.00957 -0.00945 0.76386 D72 -0.00742 -0.00004 0.00000 0.00408 0.00406 -0.00336 D73 -2.90481 -0.00001 0.00000 0.00886 0.00887 -2.89594 D74 2.87674 0.00000 0.00000 0.01009 0.01001 2.88675 D75 -0.02065 0.00003 0.00000 0.01487 0.01482 -0.00583 D76 -2.79674 -0.00016 0.00000 0.00253 0.00244 -2.79430 D77 1.74793 0.00012 0.00000 0.00986 0.00989 1.75782 D78 1.67897 0.00016 0.00000 0.02740 0.02735 1.70632 D79 2.14174 0.00003 0.00000 -0.00071 -0.00066 2.14108 D80 -0.06928 -0.00006 0.00000 0.00624 0.00628 -0.06299 D81 0.60335 -0.00018 0.00000 -0.00331 -0.00336 0.59999 D82 -1.13517 0.00010 0.00000 0.00402 0.00410 -1.13107 D83 -1.20413 0.00014 0.00000 0.02156 0.02156 -1.18257 D84 -0.74136 0.00001 0.00000 -0.00656 -0.00645 -0.74781 D85 -2.95238 -0.00008 0.00000 0.00040 0.00049 -2.95188 D86 -0.60458 -0.00006 0.00000 0.00264 0.00265 -0.60192 D87 0.76218 -0.00009 0.00000 -0.00721 -0.00728 0.75490 D88 1.12996 -0.00007 0.00000 0.00134 0.00121 1.13117 D89 1.15404 0.00008 0.00000 0.01720 0.01717 1.17121 D90 2.95225 -0.00008 0.00000 -0.00157 -0.00164 2.95061 D91 2.78262 0.00000 0.00000 0.00744 0.00749 2.79012 D92 -2.13381 -0.00003 0.00000 -0.00241 -0.00244 -2.13624 D93 -1.76603 -0.00001 0.00000 0.00614 0.00605 -1.75998 D94 -1.74194 0.00014 0.00000 0.02200 0.02201 -1.71993 D95 0.05627 -0.00002 0.00000 0.00323 0.00320 0.05946 D96 0.00168 -0.00029 0.00000 -0.00340 -0.00347 -0.00179 D97 -2.74176 0.00002 0.00000 0.01129 0.01119 -2.73057 D98 1.69211 0.00005 0.00000 0.03048 0.03071 1.72282 D99 -2.61534 -0.00021 0.00000 -0.02292 -0.02259 -2.63793 D100 0.92441 0.00010 0.00000 -0.00823 -0.00793 0.91648 D101 -0.92491 0.00013 0.00000 0.01096 0.01159 -0.91332 D102 2.70813 -0.00023 0.00000 0.01378 0.01384 2.72197 D103 -0.03531 0.00008 0.00000 0.02847 0.02850 -0.00681 D104 -1.88462 0.00011 0.00000 0.04766 0.04802 -1.83661 D105 -1.78770 -0.00018 0.00000 0.03736 0.03704 -1.75067 D106 1.75204 0.00013 0.00000 0.05205 0.05170 1.80374 D107 -0.09727 0.00016 0.00000 0.07124 0.07121 -0.02606 D108 -3.03193 -0.00008 0.00000 -0.02392 -0.02375 -3.05567 D109 -0.90993 -0.00040 0.00000 -0.02952 -0.02947 -0.93940 D110 -0.39985 0.00008 0.00000 0.00685 0.00694 -0.39291 D111 1.72214 -0.00023 0.00000 0.00126 0.00122 1.72337 D112 -1.13579 0.00023 0.00000 0.00169 0.00178 -1.13401 D113 0.98620 -0.00008 0.00000 -0.00391 -0.00394 0.98226 D114 2.62871 -0.00026 0.00000 -0.01555 -0.01559 2.61312 D115 0.51281 -0.00044 0.00000 -0.02075 -0.02073 0.49207 D116 -2.17140 -0.00029 0.00000 0.00614 0.00614 -2.16527 D117 -1.58882 -0.00018 0.00000 -0.02633 -0.02630 -1.61512 D118 -0.48966 -0.00001 0.00000 -0.00166 -0.00152 -0.49117 D119 -2.60556 -0.00019 0.00000 -0.00687 -0.00667 -2.61222 D120 0.99342 -0.00003 0.00000 0.02003 0.02020 1.01362 D121 1.57600 0.00007 0.00000 -0.01244 -0.01223 1.56377 D122 -0.03356 -0.00003 0.00000 -0.01027 -0.01021 -0.04377 D123 -2.14946 -0.00021 0.00000 -0.01548 -0.01536 -2.16482 D124 1.44951 -0.00005 0.00000 0.01142 0.01151 1.46103 D125 2.03209 0.00005 0.00000 -0.02105 -0.02092 2.01118 D126 1.12361 0.00001 0.00000 0.01601 0.01590 1.13952 D127 -0.99229 -0.00017 0.00000 0.01080 0.01075 -0.98153 D128 2.60669 -0.00002 0.00000 0.03770 0.03762 2.64431 D129 -3.09392 0.00009 0.00000 0.00523 0.00519 -3.08873 D130 1.14130 0.00000 0.00000 0.01623 0.01617 1.15747 D131 -0.97460 -0.00018 0.00000 0.01103 0.01102 -0.96358 D132 2.62438 -0.00002 0.00000 0.03792 0.03789 2.66227 D133 -3.07623 0.00008 0.00000 0.00546 0.00546 -3.07077 D134 -2.59177 0.00040 0.00000 -0.01338 -0.01329 -2.60506 D135 -0.46228 0.00017 0.00000 -0.01704 -0.01708 -0.47936 D136 2.14376 0.00035 0.00000 0.01354 0.01343 2.15718 D137 1.65619 0.00024 0.00000 -0.02285 -0.02284 1.63335 D138 0.06308 0.00017 0.00000 -0.01216 -0.01218 0.05091 D139 2.19257 -0.00006 0.00000 -0.01582 -0.01597 2.17660 D140 -1.48458 0.00012 0.00000 0.01476 0.01454 -1.47003 D141 -1.97215 0.00001 0.00000 -0.02163 -0.02173 -1.99387 D142 -1.16299 0.00019 0.00000 0.01176 0.01188 -1.15112 D143 0.96649 -0.00004 0.00000 0.00810 0.00809 0.97458 D144 -2.71066 0.00014 0.00000 0.03869 0.03860 -2.67206 D145 3.08496 0.00002 0.00000 0.00230 0.00233 3.08729 D146 -1.18086 0.00016 0.00000 0.01128 0.01136 -1.16950 D147 0.94863 -0.00007 0.00000 0.00763 0.00757 0.95620 D148 -2.72852 0.00011 0.00000 0.03821 0.03808 -2.69044 D149 3.06710 -0.00001 0.00000 0.00182 0.00181 3.06891 D150 3.09362 0.00051 0.00000 -0.02081 -0.02080 3.07281 D151 0.98503 0.00030 0.00000 -0.02514 -0.02514 0.95989 D152 1.13005 -0.00008 0.00000 0.00208 0.00213 1.13218 D153 -0.97853 -0.00029 0.00000 -0.00226 -0.00221 -0.98074 Item Value Threshold Converged? Maximum Force 0.006305 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.105168 0.001800 NO RMS Displacement 0.020155 0.001200 NO Predicted change in Energy=-1.831748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782462 -0.469325 2.816527 2 6 0 1.921129 1.817746 2.923462 3 8 0 1.366314 0.674149 3.496464 4 8 0 1.599628 2.918033 3.249654 5 8 0 1.330297 -1.548738 3.041237 6 6 0 5.678965 1.269332 2.226066 7 6 0 5.580754 -0.284082 2.125039 8 1 0 5.577723 1.729280 1.252297 9 1 0 6.663941 1.533425 2.596619 10 1 0 5.408794 -0.597099 1.103996 11 1 0 6.529304 -0.714537 2.428521 12 6 0 4.237066 -0.247295 4.239792 13 1 0 3.745243 -0.794858 5.019459 14 6 0 4.311893 1.144535 4.318615 15 1 0 3.873906 1.650216 5.156474 16 6 0 2.826116 -0.024775 1.864297 17 1 0 3.110274 -0.645222 1.046524 18 6 0 2.909607 1.341356 1.929626 19 1 0 3.277170 1.997026 1.174989 20 6 0 4.520385 -0.859396 3.046117 21 1 0 4.296883 -1.903099 2.927147 22 6 0 4.672914 1.852117 3.201559 23 1 0 4.562582 2.920413 3.199674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293765 0.000000 3 O 1.393925 1.394261 0.000000 4 O 3.419828 1.191803 2.269442 0.000000 5 O 1.191672 3.419966 2.269307 4.479735 0.000000 6 C 4.307471 3.861147 4.535098 4.517404 5.245659 7 C 3.865163 4.295116 4.534370 5.231411 4.528262 8 H 4.656681 4.021356 4.887285 4.607365 5.655647 9 H 5.280928 4.762556 5.441776 5.290639 6.176178 10 H 4.012402 4.615814 4.866376 5.609790 4.614397 11 H 4.768982 5.281355 5.452102 6.178311 5.301037 12 C 2.846060 3.370561 3.105287 4.237423 3.402880 13 H 2.968398 3.813961 3.183834 4.639120 3.211489 14 C 3.355418 2.848757 3.094128 3.412382 4.216080 15 H 3.787075 2.971152 3.161701 3.227331 4.601899 16 C 1.481073 2.309917 2.298583 3.476148 2.438263 17 H 2.219670 3.317103 3.283952 4.453383 2.821975 18 C 2.309895 1.480455 2.298239 2.438119 3.475996 19 H 3.318386 2.219944 3.284908 2.822523 4.454845 20 C 2.775084 3.733399 3.535921 4.779249 3.263722 21 H 2.896594 4.414625 3.943928 5.533761 2.989854 22 C 3.727204 2.766015 3.522524 3.253240 4.771227 23 H 4.400703 2.875664 3.917897 2.963376 5.517797 6 7 8 9 10 6 C 0.000000 7 C 1.559790 0.000000 8 H 1.081679 2.194382 0.000000 9 H 1.085004 2.167721 1.739377 0.000000 10 H 2.194447 1.081701 2.337214 2.888330 0.000000 11 H 2.167902 1.084961 2.874239 2.258255 1.738879 12 C 2.904190 2.505800 3.824832 3.429388 3.365787 13 H 3.975324 3.465207 4.890886 4.450826 4.258798 14 C 2.502643 2.909077 3.368465 2.940856 3.817100 15 H 3.462744 3.980507 4.260498 3.788244 4.881483 16 C 3.153465 2.779075 3.320030 4.206327 2.752424 17 H 3.413944 2.719722 3.430584 4.447229 2.299742 18 C 2.786110 3.132932 2.779946 3.817957 3.268824 19 H 2.720831 3.378246 2.317371 3.702186 3.358324 20 C 2.558569 1.517812 3.322198 3.243836 2.151721 21 H 3.530719 2.216510 4.199982 4.185918 2.503170 22 C 1.517684 2.558596 2.152532 2.105162 3.307559 23 H 2.218174 3.529916 2.498317 2.589039 4.181009 11 12 13 14 15 11 H 0.000000 12 C 2.958611 0.000000 13 H 3.804000 1.072192 0.000000 14 C 3.456229 1.396067 2.138579 0.000000 15 H 4.481621 2.138396 2.452287 1.072172 0.000000 16 C 3.808901 2.771871 3.375332 3.098144 3.839516 17 H 3.688427 3.409541 4.026138 3.918379 4.769052 18 C 4.192589 3.102068 3.848216 2.777123 3.381983 19 H 4.415913 3.918086 4.774271 3.417569 4.040866 20 C 2.106696 1.371057 2.121105 2.382952 3.342109 21 H 2.577792 2.113835 2.431105 3.350295 4.216023 22 C 3.260596 2.382314 3.342425 1.370701 2.121525 23 H 4.204229 3.349952 4.216978 2.113910 2.432435 16 17 18 19 20 16 C 0.000000 17 H 1.065107 0.000000 18 C 1.370239 2.183261 0.000000 19 H 2.183180 2.650628 1.065121 0.000000 20 C 2.227968 2.456147 2.946943 3.633986 0.000000 21 H 2.611687 2.554808 3.666889 4.395549 1.073975 22 C 2.953245 3.650030 2.233370 2.464972 2.720244 23 H 3.670515 4.411236 2.615104 2.569879 3.783163 21 22 23 21 H 0.000000 22 C 3.783959 0.000000 23 H 4.838506 1.073981 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 -1.458994 -1.143755 -0.220027 2 6 0 -1.452523 1.149999 -0.223355 3 8 0 -2.002601 0.005292 0.351994 4 8 0 -1.863354 2.244347 0.009051 5 8 0 -1.874556 -2.235367 0.016132 6 6 0 2.380816 0.786615 -0.509573 7 6 0 2.375350 -0.772943 -0.535927 8 1 0 2.356536 1.192320 -1.511992 9 1 0 3.307055 1.124804 -0.056868 10 1 0 2.326339 -1.144379 -1.550674 11 1 0 3.308841 -1.132676 -0.116012 12 6 0 0.820595 -0.711668 1.428255 13 1 0 0.280430 -1.248401 2.183063 14 6 0 0.813619 0.684341 1.438927 15 1 0 0.265556 1.203782 2.200085 16 6 0 -0.347492 -0.686192 -1.085346 17 1 0 0.051738 -1.327992 -1.835787 18 6 0 -0.343119 0.684040 -1.085824 19 1 0 0.065357 1.322601 -1.834069 20 6 0 1.257334 -1.363371 0.303827 21 1 0 1.102476 -2.422776 0.219558 22 6 0 1.250257 1.356764 0.327165 23 1 0 1.084701 2.415555 0.256544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367996 0.8949541 0.6725087 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6972940972 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610360708 A.U. after 12 cycles Convg = 0.6365D-08 -V/T = 2.0019 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 0.000019612 0.000046962 -0.000017900 2 6 -0.000115117 0.000114420 0.000004005 3 8 0.000028855 -0.000063700 -0.000012853 4 8 0.000058048 -0.000032886 -0.000011233 5 8 -0.000020576 -0.000061756 0.000003658 6 6 -0.000066031 0.000133934 0.000009943 7 6 -0.000013590 -0.000098209 -0.000056104 8 1 -0.000036501 0.000014505 0.000032919 9 1 -0.000003638 0.000069230 -0.000056976 10 1 0.000070966 -0.000076885 0.000009851 11 1 -0.000017280 0.000000402 0.000026553 12 6 0.000036666 -0.000036811 -0.000031373 13 1 -0.000011960 0.000009878 0.000002706 14 6 -0.000003711 0.000039562 0.000026962 15 1 -0.000004273 0.000001162 0.000001924 16 6 0.000058411 -0.000060743 -0.000007475 17 1 0.000023625 0.000030562 -0.000012165 18 6 0.000115079 0.000127174 0.000082534 19 1 -0.000040224 -0.000013037 0.000014319 20 6 0.000000688 0.000023395 0.000022460 21 1 -0.000088026 -0.000052448 0.000032164 22 6 -0.000010596 -0.000114333 -0.000056961 23 1 0.000019570 -0.000000378 -0.000006957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133934 RMS 0.000051637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136098 RMS 0.000017693 Search for a saddle point. Step number 41 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 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02929 0.00050 0.00308 0.00596 0.00750 Eigenvalues --- 0.00795 0.00877 0.01108 0.01189 0.01223 Eigenvalues --- 0.01382 0.01419 0.01554 0.02105 0.02183 Eigenvalues --- 0.02322 0.02399 0.02594 0.02958 0.03039 Eigenvalues --- 0.03110 0.03358 0.03384 0.03709 0.03811 Eigenvalues --- 0.03985 0.04357 0.04590 0.05449 0.06042 Eigenvalues --- 0.07118 0.08092 0.09383 0.09901 0.11509 Eigenvalues --- 0.12236 0.13058 0.13529 0.13677 0.17455 Eigenvalues --- 0.19124 0.20067 0.21814 0.25088 0.25302 Eigenvalues --- 0.26732 0.27368 0.28121 0.28596 0.28912 Eigenvalues --- 0.29877 0.30538 0.33367 0.36606 0.38291 Eigenvalues --- 0.39631 0.40421 0.40487 0.40607 0.40787 Eigenvalues --- 0.53016 0.64017 0.69645 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R24 1 0.36169 0.32972 0.25862 0.23204 0.23184 R27 R25 R30 D91 D76 1 0.22377 0.21057 0.19115 0.12007 -0.11925 RFO step: Lambda0=6.686605769D-08 Lambda=-2.14331413D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01120991 RMS(Int)= 0.00008970 Iteration 2 RMS(Cart)= 0.00009088 RMS(Int)= 0.00004182 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63414 0.00000 0.00000 0.00131 0.00133 2.63546 R2 2.25193 0.00006 0.00000 -0.00117 -0.00117 2.25076 R3 2.79882 -0.00002 0.00000 -0.00017 -0.00018 2.79864 R4 2.63477 0.00005 0.00000 -0.00173 -0.00171 2.63306 R5 2.25218 -0.00005 0.00000 -0.00036 -0.00036 2.25182 R6 2.79765 0.00003 0.00000 0.00091 0.00090 2.79856 R7 2.94758 0.00014 0.00000 0.00113 0.00126 2.94884 R8 2.04408 -0.00003 0.00000 0.00021 0.00034 2.04442 R9 2.05036 -0.00001 0.00000 -0.00007 -0.00007 2.05028 R10 2.86801 -0.00005 0.00000 0.00011 0.00016 2.86817 R11 2.04412 0.00000 0.00000 -0.00011 -0.00011 2.04401 R12 2.05028 -0.00001 0.00000 0.00004 0.00004 2.05032 R13 2.86825 0.00001 0.00000 -0.00009 0.00000 2.86825 R14 6.27395 -0.00001 0.00000 -0.07012 -0.07029 6.20366 R15 2.02615 0.00000 0.00000 -0.00004 -0.00004 2.02611 R16 2.63818 0.00003 0.00000 0.00016 0.00019 2.63837 R17 2.59092 -0.00002 0.00000 -0.00135 -0.00133 2.58959 R18 2.02611 0.00000 0.00000 0.00003 0.00003 2.02615 R19 2.59025 0.00000 0.00000 0.00027 0.00028 2.59053 R20 2.01276 0.00000 0.00000 0.00009 0.00010 2.01286 R21 2.58938 0.00005 0.00000 0.00030 0.00041 2.58978 R22 4.21025 -0.00002 0.00000 0.00754 0.00753 4.21778 R23 4.93537 0.00000 0.00000 0.00525 0.00526 4.94063 R24 5.58082 0.00000 0.00000 -0.00931 -0.00937 5.57145 R25 4.64145 -0.00001 0.00000 0.01025 0.01032 4.65177 R26 2.01279 -0.00003 0.00000 -0.00014 -0.00012 2.01267 R27 5.56891 0.00002 0.00000 0.00862 0.00847 5.57738 R28 4.22046 -0.00003 0.00000 -0.00913 -0.00915 4.21130 R29 4.94183 -0.00003 0.00000 -0.00867 -0.00865 4.93318 R30 4.65812 -0.00003 0.00000 -0.01494 -0.01491 4.64321 R31 2.02952 0.00005 0.00000 0.00011 0.00015 2.02967 R32 2.02953 0.00001 0.00000 0.00001 0.00004 2.02957 A1 2.13861 0.00001 0.00000 -0.00027 -0.00026 2.13835 A2 1.85226 0.00000 0.00000 -0.00045 -0.00046 1.85180 A3 2.29227 -0.00001 0.00000 0.00073 0.00073 2.29300 A4 2.13816 0.00006 0.00000 0.00012 0.00013 2.13828 A5 1.85214 -0.00004 0.00000 0.00060 0.00060 1.85273 A6 2.29285 -0.00002 0.00000 -0.00072 -0.00072 2.29213 A7 1.93219 0.00003 0.00000 -0.00001 0.00002 1.93221 A8 1.93829 0.00001 0.00000 0.00014 0.00021 1.93850 A9 1.89831 0.00002 0.00000 0.00041 0.00047 1.89878 A10 1.96310 0.00000 0.00000 -0.00001 -0.00018 1.96292 A11 1.86390 -0.00001 0.00000 -0.00092 -0.00098 1.86292 A12 1.93190 0.00000 0.00000 -0.00089 -0.00084 1.93106 A13 1.86376 -0.00001 0.00000 0.00130 0.00134 1.86511 A14 1.93836 0.00003 0.00000 0.00027 0.00030 1.93865 A15 1.89859 0.00002 0.00000 0.00013 0.00017 1.89876 A16 1.96295 -0.00003 0.00000 -0.00025 -0.00036 1.96258 A17 1.86315 -0.00002 0.00000 0.00010 0.00008 1.86323 A18 1.93058 0.00000 0.00000 0.00143 0.00148 1.93206 A19 1.86570 0.00000 0.00000 -0.00177 -0.00174 1.86396 A20 1.25242 0.00000 0.00000 0.01820 0.01818 1.27060 A21 2.08596 -0.00002 0.00000 -0.00036 -0.00035 2.08561 A22 2.09426 0.00001 0.00000 0.00083 0.00084 2.09510 A23 2.07507 0.00001 0.00000 -0.00014 -0.00017 2.07490 A24 2.08568 0.00000 0.00000 0.00017 0.00018 2.08586 A25 2.07460 -0.00001 0.00000 0.00018 0.00016 2.07476 A26 2.09552 0.00000 0.00000 -0.00075 -0.00074 2.09478 A27 2.10225 0.00000 0.00000 0.00133 0.00134 2.10359 A28 1.88761 0.00001 0.00000 0.00035 0.00035 1.88796 A29 1.65327 -0.00001 0.00000 -0.00837 -0.00832 1.64495 A30 1.49002 -0.00002 0.00000 -0.01311 -0.01305 1.47697 A31 1.91802 0.00001 0.00000 0.00748 0.00748 1.92550 A32 1.51589 0.00000 0.00000 -0.01642 -0.01647 1.49942 A33 0.96617 -0.00002 0.00000 0.00930 0.00939 0.97557 A34 1.22966 0.00002 0.00000 0.00844 0.00844 1.23810 A35 1.55905 0.00003 0.00000 0.00731 0.00732 1.56637 A36 0.69105 -0.00001 0.00000 0.00634 0.00636 0.69741 A37 2.21570 -0.00001 0.00000 0.00034 0.00032 2.21602 A38 1.31116 0.00001 0.00000 0.00733 0.00739 1.31855 A39 2.15441 -0.00001 0.00000 -0.01015 -0.01017 2.14423 A40 2.29605 0.00001 0.00000 0.00021 0.00003 2.29608 A41 1.07281 0.00001 0.00000 0.00096 0.00096 1.07377 A42 1.49135 0.00002 0.00000 0.00055 0.00056 1.49192 A43 1.88825 0.00000 0.00000 -0.00068 -0.00070 1.88755 A44 2.10359 0.00000 0.00000 -0.00036 -0.00034 2.10325 A45 1.92936 0.00000 0.00000 -0.00859 -0.00858 1.92077 A46 1.64211 0.00000 0.00000 0.00728 0.00733 1.64943 A47 1.47235 0.00000 0.00000 0.01163 0.01168 1.48403 A48 2.21553 -0.00001 0.00000 0.00023 0.00022 2.21575 A49 2.29653 0.00000 0.00000 0.00054 0.00042 2.29695 A50 2.14065 0.00001 0.00000 0.00922 0.00918 2.14984 A51 1.32251 0.00000 0.00000 -0.00874 -0.00871 1.31380 A52 1.07409 0.00000 0.00000 -0.00087 -0.00086 1.07323 A53 1.49215 0.00001 0.00000 -0.00008 -0.00005 1.49210 A54 2.09842 0.00001 0.00000 -0.00223 -0.00228 2.09614 A55 1.63822 0.00000 0.00000 0.00066 0.00064 1.63886 A56 1.44445 -0.00001 0.00000 -0.00437 -0.00434 1.44011 A57 1.43930 0.00001 0.00000 0.00702 0.00696 1.44626 A58 2.03367 0.00000 0.00000 0.00210 0.00217 2.03584 A59 1.70867 0.00000 0.00000 0.00117 0.00117 1.70984 A60 2.15463 0.00000 0.00000 0.00094 0.00088 2.15551 A61 1.45403 -0.00001 0.00000 -0.00476 -0.00473 1.44930 A62 2.07979 -0.00001 0.00000 -0.00021 -0.00023 2.07956 A63 0.81294 0.00001 0.00000 -0.00138 -0.00135 0.81159 A64 1.44555 0.00000 0.00000 0.00519 0.00521 1.45076 A65 2.17733 0.00000 0.00000 -0.00214 -0.00217 2.17516 A66 2.09460 0.00002 0.00000 0.00293 0.00293 2.09753 A67 1.44995 0.00001 0.00000 -0.00786 -0.00790 1.44205 A68 1.64035 0.00000 0.00000 -0.00212 -0.00215 1.63820 A69 1.43991 0.00000 0.00000 0.00217 0.00217 1.44208 A70 2.03637 -0.00002 0.00000 -0.00157 -0.00155 2.03482 A71 1.44672 0.00000 0.00000 0.00579 0.00580 1.45252 A72 1.70936 0.00000 0.00000 0.00045 0.00045 1.70981 A73 2.15462 0.00000 0.00000 0.00134 0.00128 2.15590 A74 2.08043 0.00000 0.00000 -0.00061 -0.00063 2.07980 A75 0.81068 0.00001 0.00000 0.00190 0.00194 0.81262 A76 2.17382 0.00001 0.00000 0.00126 0.00125 2.17507 A77 1.45243 0.00000 0.00000 -0.00607 -0.00605 1.44638 A78 3.61813 0.00001 0.00000 -0.01508 -0.01513 3.60301 A79 3.39494 -0.00001 0.00000 0.00028 0.00028 3.39523 D1 -3.00509 0.00001 0.00000 0.00229 0.00226 -3.00283 D2 0.14602 0.00001 0.00000 0.00189 0.00186 0.14788 D3 -2.84197 0.00000 0.00000 -0.00744 -0.00744 -2.84941 D4 -0.08603 0.00000 0.00000 -0.00266 -0.00263 -0.08866 D5 1.83792 0.00000 0.00000 -0.00481 -0.00488 1.83304 D6 2.22412 0.00001 0.00000 -0.00722 -0.00728 2.21684 D7 0.76754 -0.00001 0.00000 -0.00200 -0.00196 0.76558 D8 0.31031 0.00000 0.00000 -0.00789 -0.00788 0.30243 D9 3.06625 0.00000 0.00000 -0.00311 -0.00307 3.06318 D10 -1.29299 0.00000 0.00000 -0.00526 -0.00532 -1.29831 D11 -0.90679 0.00001 0.00000 -0.00767 -0.00773 -0.91452 D12 -2.36337 0.00000 0.00000 -0.00244 -0.00240 -2.36577 D13 3.00369 0.00001 0.00000 -0.00070 -0.00068 3.00301 D14 -0.14708 -0.00001 0.00000 -0.00048 -0.00047 -0.14755 D15 0.08894 0.00000 0.00000 -0.00126 -0.00126 0.08768 D16 2.84910 -0.00001 0.00000 -0.00314 -0.00314 2.84596 D17 -0.76626 0.00001 0.00000 -0.00013 -0.00017 -0.76643 D18 -1.83250 0.00000 0.00000 -0.00310 -0.00305 -1.83555 D19 -2.21543 0.00000 0.00000 -0.00583 -0.00578 -2.22121 D20 -3.06297 -0.00001 0.00000 -0.00101 -0.00101 -3.06398 D21 -0.30281 -0.00002 0.00000 -0.00289 -0.00290 -0.30570 D22 2.36502 0.00000 0.00000 0.00012 0.00008 2.36509 D23 1.29878 -0.00001 0.00000 -0.00285 -0.00281 1.29597 D24 0.91584 -0.00001 0.00000 -0.00558 -0.00553 0.91031 D25 -0.02182 0.00001 0.00000 0.03113 0.03112 0.00930 D26 2.02377 0.00002 0.00000 0.03149 0.03149 2.05526 D27 -2.19609 0.00001 0.00000 0.02922 0.02922 -2.16687 D28 -2.06810 0.00001 0.00000 0.03193 0.03191 -2.03619 D29 -0.02251 0.00002 0.00000 0.03228 0.03228 0.00977 D30 2.04082 0.00001 0.00000 0.03002 0.03000 2.07082 D31 2.15426 0.00002 0.00000 0.03005 0.03004 2.18430 D32 -2.08334 0.00002 0.00000 0.03040 0.03041 -2.05293 D33 -0.02001 0.00002 0.00000 0.02814 0.02814 0.00813 D34 1.03309 0.00000 0.00000 0.00226 0.00219 1.03528 D35 3.10027 0.00001 0.00000 0.00228 0.00228 3.10255 D36 -1.16050 0.00000 0.00000 0.00284 0.00289 -1.15760 D37 0.58034 -0.00001 0.00000 -0.02089 -0.02090 0.55944 D38 -0.77466 -0.00001 0.00000 -0.02214 -0.02212 -0.79678 D39 -1.19195 -0.00002 0.00000 -0.02069 -0.02067 -1.21262 D40 -1.59213 -0.00001 0.00000 -0.02449 -0.02445 -1.61658 D41 -2.96215 -0.00001 0.00000 -0.01909 -0.01907 -2.98122 D42 2.75993 0.00000 0.00000 -0.02141 -0.02140 2.73853 D43 1.40493 0.00000 0.00000 -0.02265 -0.02262 1.38231 D44 0.98764 -0.00001 0.00000 -0.02121 -0.02117 0.96647 D45 0.58746 0.00000 0.00000 -0.02500 -0.02495 0.56251 D46 -0.78256 -0.00001 0.00000 -0.01960 -0.01957 -0.80213 D47 -1.50075 -0.00002 0.00000 -0.02223 -0.02224 -1.52299 D48 -2.85575 -0.00002 0.00000 -0.02347 -0.02346 -2.87921 D49 3.01014 -0.00003 0.00000 -0.02203 -0.02201 2.98813 D50 2.60996 -0.00002 0.00000 -0.02582 -0.02579 2.58417 D51 1.23995 -0.00003 0.00000 -0.02042 -0.02041 1.21953 D52 -0.55062 -0.00001 0.00000 -0.02105 -0.02104 -0.57165 D53 1.22029 -0.00001 0.00000 -0.01969 -0.01970 1.20059 D54 1.62558 -0.00001 0.00000 -0.02320 -0.02323 1.60235 D55 0.80545 -0.00002 0.00000 -0.02172 -0.02172 0.78373 D56 2.99081 -0.00002 0.00000 -0.02011 -0.02012 2.97069 D57 -2.72917 -0.00002 0.00000 -0.02231 -0.02229 -2.75146 D58 -0.95826 -0.00002 0.00000 -0.02096 -0.02095 -0.97922 D59 -0.55297 -0.00003 0.00000 -0.02446 -0.02448 -0.57745 D60 -1.37310 -0.00003 0.00000 -0.02298 -0.02297 -1.39607 D61 0.81226 -0.00003 0.00000 -0.02137 -0.02137 0.79089 D62 1.53199 0.00000 0.00000 -0.02218 -0.02217 1.50982 D63 -2.98029 0.00000 0.00000 -0.02082 -0.02083 -3.00112 D64 -2.57500 -0.00001 0.00000 -0.02433 -0.02436 -2.59936 D65 2.88805 -0.00001 0.00000 -0.02285 -0.02285 2.86520 D66 -1.20977 -0.00001 0.00000 -0.02124 -0.02125 -1.23102 D67 -2.00779 0.00000 0.00000 -0.00623 -0.00620 -2.01399 D68 1.82617 0.00000 0.00000 -0.01705 -0.01694 1.80923 D69 -0.43218 0.00000 0.00000 0.00111 0.00105 -0.43112 D70 -0.69638 0.00001 0.00000 0.00067 0.00061 -0.69577 D71 0.76386 -0.00001 0.00000 -0.00657 -0.00653 0.75733 D72 -0.00336 0.00000 0.00000 0.00462 0.00462 0.00126 D73 -2.89594 0.00001 0.00000 0.00652 0.00653 -2.88941 D74 2.88675 0.00000 0.00000 0.00618 0.00616 2.89292 D75 -0.00583 0.00001 0.00000 0.00808 0.00807 0.00224 D76 -2.79430 0.00000 0.00000 0.00309 0.00306 -2.79125 D77 1.75782 -0.00001 0.00000 0.00212 0.00212 1.75994 D78 1.70632 0.00000 0.00000 0.01033 0.01033 1.71666 D79 2.14108 0.00000 0.00000 -0.00282 -0.00281 2.13826 D80 -0.06299 0.00000 0.00000 0.00263 0.00265 -0.06035 D81 0.59999 0.00000 0.00000 0.00170 0.00168 0.60167 D82 -1.13107 0.00000 0.00000 0.00073 0.00074 -1.13032 D83 -1.18257 0.00001 0.00000 0.00895 0.00896 -1.17361 D84 -0.74781 0.00000 0.00000 -0.00421 -0.00419 -0.75200 D85 -2.95188 0.00001 0.00000 0.00125 0.00127 -2.95061 D86 -0.60192 -0.00001 0.00000 0.00133 0.00134 -0.60058 D87 0.75490 -0.00001 0.00000 -0.00513 -0.00514 0.74976 D88 1.13117 0.00000 0.00000 -0.00020 -0.00023 1.13094 D89 1.17121 0.00000 0.00000 0.00766 0.00766 1.17887 D90 2.95061 0.00000 0.00000 -0.00033 -0.00035 2.95026 D91 2.79012 -0.00001 0.00000 0.00311 0.00313 2.79324 D92 -2.13624 0.00000 0.00000 -0.00335 -0.00336 -2.13960 D93 -1.75998 0.00001 0.00000 0.00157 0.00156 -1.75842 D94 -1.71993 0.00001 0.00000 0.00944 0.00944 -1.71049 D95 0.05946 0.00001 0.00000 0.00144 0.00143 0.06090 D96 -0.00179 0.00000 0.00000 0.00246 0.00245 0.00066 D97 -2.73057 0.00001 0.00000 0.00469 0.00466 -2.72590 D98 1.72282 0.00000 0.00000 0.01855 0.01856 1.74138 D99 -2.63793 0.00000 0.00000 -0.01017 -0.01009 -2.64802 D100 0.91648 0.00000 0.00000 -0.00794 -0.00788 0.90860 D101 -0.91332 0.00000 0.00000 0.00592 0.00602 -0.90730 D102 2.72197 0.00000 0.00000 0.00793 0.00795 2.72992 D103 -0.00681 0.00001 0.00000 0.01016 0.01016 0.00336 D104 -1.83661 0.00001 0.00000 0.02402 0.02406 -1.81255 D105 -1.75067 0.00002 0.00000 0.02069 0.02065 -1.73002 D106 1.80374 0.00002 0.00000 0.02292 0.02287 1.82661 D107 -0.02606 0.00002 0.00000 0.03678 0.03676 0.01071 D108 -3.05567 -0.00003 0.00000 -0.01253 -0.01247 -3.06814 D109 -0.93940 -0.00002 0.00000 -0.01449 -0.01448 -0.95387 D110 -0.39291 -0.00003 0.00000 0.00428 0.00433 -0.38858 D111 1.72337 -0.00002 0.00000 0.00232 0.00232 1.72569 D112 -1.13401 -0.00001 0.00000 0.00051 0.00056 -1.13345 D113 0.98226 0.00000 0.00000 -0.00145 -0.00145 0.98081 D114 2.61312 0.00001 0.00000 -0.00505 -0.00505 2.60807 D115 0.49207 -0.00001 0.00000 -0.00854 -0.00853 0.48355 D116 -2.16527 0.00000 0.00000 0.00526 0.00526 -2.16001 D117 -1.61512 0.00000 0.00000 -0.01232 -0.01232 -1.62744 D118 -0.49117 0.00000 0.00000 -0.00008 -0.00003 -0.49120 D119 -2.61222 -0.00002 0.00000 -0.00358 -0.00350 -2.61573 D120 1.01362 -0.00001 0.00000 0.01023 0.01028 1.02391 D121 1.56377 -0.00002 0.00000 -0.00735 -0.00730 1.55648 D122 -0.04377 0.00001 0.00000 -0.00332 -0.00330 -0.04706 D123 -2.16482 -0.00001 0.00000 -0.00681 -0.00677 -2.17159 D124 1.46103 0.00000 0.00000 0.00699 0.00702 1.46804 D125 2.01118 -0.00001 0.00000 -0.01059 -0.01056 2.00061 D126 1.13952 0.00002 0.00000 0.00904 0.00901 1.14853 D127 -0.98153 0.00000 0.00000 0.00555 0.00554 -0.97600 D128 2.64431 0.00001 0.00000 0.01935 0.01933 2.66364 D129 -3.08873 0.00001 0.00000 0.00177 0.00175 -3.08698 D130 1.15747 0.00003 0.00000 0.00968 0.00967 1.16714 D131 -0.96358 0.00001 0.00000 0.00619 0.00619 -0.95738 D132 2.66227 0.00002 0.00000 0.01999 0.01998 2.68225 D133 -3.07077 0.00001 0.00000 0.00241 0.00240 -3.06837 D134 -2.60506 -0.00002 0.00000 -0.00651 -0.00646 -2.61152 D135 -0.47936 -0.00001 0.00000 -0.00927 -0.00928 -0.48865 D136 2.15718 0.00000 0.00000 0.00601 0.00598 2.16317 D137 1.63335 -0.00002 0.00000 -0.01366 -0.01365 1.61970 D138 0.05091 0.00000 0.00000 -0.00665 -0.00664 0.04427 D139 2.17660 0.00001 0.00000 -0.00941 -0.00946 2.16715 D140 -1.47003 0.00002 0.00000 0.00587 0.00581 -1.46423 D141 -1.99387 -0.00001 0.00000 -0.01380 -0.01382 -2.00769 D142 -1.15112 -0.00001 0.00000 0.00706 0.00712 -1.14400 D143 0.97458 0.00000 0.00000 0.00430 0.00430 0.97888 D144 -2.67206 0.00001 0.00000 0.01958 0.01956 -2.65249 D145 3.08729 -0.00001 0.00000 -0.00009 -0.00006 3.08723 D146 -1.16950 -0.00001 0.00000 0.00709 0.00715 -1.16235 D147 0.95620 0.00000 0.00000 0.00433 0.00433 0.96052 D148 -2.69044 0.00001 0.00000 0.01961 0.01959 -2.67085 D149 3.06891 -0.00002 0.00000 -0.00006 -0.00004 3.06887 D150 3.07281 0.00002 0.00000 -0.01185 -0.01187 3.06095 D151 0.95989 0.00000 0.00000 -0.01449 -0.01450 0.94539 D152 1.13218 0.00002 0.00000 0.00190 0.00189 1.13408 D153 -0.98074 0.00000 0.00000 -0.00074 -0.00074 -0.98148 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.059570 0.001800 NO RMS Displacement 0.011205 0.001200 NO Predicted change in Energy=-1.108305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785616 -0.472985 2.802634 2 6 0 1.918382 1.812850 2.936761 3 8 0 1.366884 0.662114 3.496315 4 8 0 1.594095 2.908396 3.275216 5 8 0 1.334528 -1.554945 3.013551 6 6 0 5.672731 1.263999 2.214632 7 6 0 5.584890 -0.291957 2.135134 8 1 0 5.552418 1.710779 1.236708 9 1 0 6.661524 1.540787 2.565096 10 1 0 5.430113 -0.621279 1.116536 11 1 0 6.531038 -0.712445 2.459458 12 6 0 4.232919 -0.243487 4.241707 13 1 0 3.736211 -0.785790 5.021926 14 6 0 4.316802 1.148085 4.317677 15 1 0 3.884617 1.658272 5.155840 16 6 0 2.829502 -0.014790 1.857302 17 1 0 3.121435 -0.626461 1.035599 18 6 0 2.908515 1.351063 1.936984 19 1 0 3.271697 2.016146 1.188578 20 6 0 4.515749 -0.859619 3.050803 21 1 0 4.284511 -1.901863 2.933104 22 6 0 4.676727 1.851704 3.197585 23 1 0 4.572447 2.920630 3.195010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293613 0.000000 3 O 1.394626 1.393357 0.000000 4 O 3.419613 1.191610 2.268544 0.000000 5 O 1.191052 3.418893 2.269243 4.478533 0.000000 6 C 4.297967 3.862363 4.532693 4.523732 5.234952 7 C 3.861711 4.303034 4.533723 5.241039 4.520214 8 H 4.627067 4.013330 4.870751 4.610652 5.622519 9 H 5.280736 4.765454 5.447242 5.296551 6.177503 10 H 4.018367 4.644401 4.880602 5.642121 4.609145 11 H 4.763837 5.280297 5.443618 6.176516 5.293443 12 C 2.848314 3.359835 3.096753 4.222779 3.410126 13 H 2.971182 3.795437 3.168221 4.613747 3.223857 14 C 3.366025 2.846271 3.100455 3.405664 4.230966 15 H 3.806001 2.968887 3.175742 3.216527 4.627864 16 C 1.480977 2.309900 2.298655 3.475877 2.438019 17 H 2.220446 3.318432 3.285423 4.454645 2.822661 18 C 2.310281 1.480933 2.298432 2.438001 3.475818 19 H 3.318040 2.220121 3.284413 2.822147 4.453745 20 C 2.768519 3.728460 3.525551 4.773296 3.256537 21 H 2.881526 4.404279 3.924760 5.522135 2.971401 22 C 3.730775 2.770921 3.529791 3.259638 4.775921 23 H 4.408742 2.887547 3.932850 2.979456 5.527008 6 7 8 9 10 6 C 0.000000 7 C 1.560460 0.000000 8 H 1.081861 2.195262 0.000000 9 H 1.084964 2.168630 1.738858 0.000000 10 H 2.195211 1.081643 2.338353 2.879101 0.000000 11 H 2.168631 1.084985 2.885278 2.259477 1.738904 12 C 2.907681 2.503563 3.819719 3.448591 3.367892 13 H 3.979026 3.463388 4.884602 4.472854 4.260099 14 C 2.504951 2.906074 3.366859 2.953553 3.823273 15 H 3.464608 3.977309 4.259567 3.799601 4.888853 16 C 3.137984 2.783196 3.282834 4.195853 2.771235 17 H 3.387192 2.718360 3.378286 4.423636 2.310102 18 C 2.779490 3.146707 2.758624 3.809934 3.304803 19 H 2.717255 3.402083 2.301576 3.689403 3.408806 20 C 2.558817 1.517812 3.312487 3.256103 2.152732 21 H 3.530729 2.218004 4.187665 4.199697 2.500444 22 C 1.517768 2.559070 2.152146 2.106212 3.318734 23 H 2.217249 3.531160 2.501805 2.581666 4.195326 11 12 13 14 15 11 H 0.000000 12 C 2.945792 0.000000 13 H 3.792451 1.072172 0.000000 14 C 3.437644 1.396167 2.138440 0.000000 15 H 4.460305 2.138607 2.452222 1.072190 0.000000 16 C 3.814536 2.776197 3.381036 3.101255 3.846136 17 H 3.695965 3.414849 4.036600 3.917902 4.772719 18 C 4.201633 3.099739 3.842927 2.773476 3.377601 19 H 4.436625 3.918097 4.770867 3.411310 4.030250 20 C 2.105407 1.370352 2.120957 2.382316 3.342048 21 H 2.585719 2.113130 2.430933 3.349668 4.216045 22 C 3.249332 2.382642 3.342030 1.370851 2.121230 23 H 4.192416 3.349998 4.215976 2.113681 2.431360 16 17 18 19 20 16 C 0.000000 17 H 1.065159 0.000000 18 C 1.370454 2.183674 0.000000 19 H 2.183444 2.651293 1.065058 0.000000 20 C 2.231952 2.461610 2.951425 3.644938 0.000000 21 H 2.614469 2.565136 3.669761 4.406808 1.074056 22 C 2.948287 3.637914 2.228526 2.457083 2.720061 23 H 3.666607 4.398903 2.610525 2.556523 3.783423 21 22 23 21 H 0.000000 22 C 3.783259 0.000000 23 H 4.838175 1.074004 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 -1.453980 -1.148619 -0.222560 2 6 0 -1.456796 1.144992 -0.220764 3 8 0 -2.001474 -0.002162 0.352654 4 8 0 -1.871736 2.237152 0.013638 5 8 0 -1.866589 -2.241377 0.010330 6 6 0 2.375763 0.778038 -0.528475 7 6 0 2.378977 -0.782381 -0.517725 8 1 0 2.333544 1.159892 -1.539825 9 1 0 3.307094 1.132425 -0.099313 10 1 0 2.347753 -1.178363 -1.523794 11 1 0 3.307510 -1.126918 -0.074655 12 6 0 0.816201 -0.692593 1.436117 13 1 0 0.271009 -1.217447 2.195621 14 6 0 0.818111 0.703566 1.431871 15 1 0 0.275386 1.234762 2.188754 16 6 0 -0.343818 -0.684794 -1.086098 17 1 0 0.063269 -1.324460 -1.834209 18 6 0 -0.345768 0.685659 -1.085516 19 1 0 0.057025 1.326825 -1.834523 20 6 0 1.252576 -1.358499 0.320764 21 1 0 1.090142 -2.417619 0.246765 22 6 0 1.253983 1.361544 0.311017 23 1 0 1.094160 2.420527 0.230417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368397 0.8952086 0.6727635 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7680216987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610364651 A.U. after 12 cycles Convg = 0.3365D-08 -V/T = 2.0019 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 0.000464098 0.001196744 -0.000327503 2 6 0.000007423 0.000083453 -0.000234085 3 8 -0.000021310 -0.000427263 -0.000044417 4 8 0.000011383 0.000381891 0.000090185 5 8 -0.000418412 -0.001116381 0.000243230 6 6 0.000069653 -0.000055596 -0.000132148 7 6 -0.000018533 0.000112234 0.000149138 8 1 0.000025858 -0.000037658 0.000118881 9 1 0.000011293 -0.000057542 0.000025153 10 1 -0.000080140 0.000005338 0.000006107 11 1 0.000035048 0.000049917 -0.000017489 12 6 -0.000090086 0.000224384 0.000322032 13 1 -0.000011568 0.000001196 0.000012963 14 6 0.000043939 -0.000047717 0.000011736 15 1 -0.000009060 -0.000002443 -0.000009495 16 6 0.000019816 0.000067830 0.000207960 17 1 -0.000120178 0.000074856 0.000011415 18 6 0.000011636 -0.000325876 0.000103127 19 1 -0.000079352 -0.000006697 -0.000044907 20 6 0.000099816 -0.000205871 -0.000376010 21 1 0.000037212 0.000022994 -0.000070687 22 6 -0.000036764 0.000028177 -0.000080149 23 1 0.000048227 0.000034031 0.000034961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196744 RMS 0.000249705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001215666 RMS 0.000088257 Search for a saddle point. Step number 42 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02765 0.00073 0.00260 0.00594 0.00752 Eigenvalues --- 0.00810 0.00894 0.01125 0.01165 0.01230 Eigenvalues --- 0.01394 0.01404 0.01552 0.02095 0.02190 Eigenvalues --- 0.02314 0.02394 0.02594 0.02956 0.03042 Eigenvalues --- 0.03106 0.03358 0.03391 0.03713 0.03814 Eigenvalues --- 0.03990 0.04365 0.04603 0.05451 0.06035 Eigenvalues --- 0.07121 0.08103 0.09398 0.09910 0.11533 Eigenvalues --- 0.12234 0.13086 0.13560 0.13739 0.17494 Eigenvalues --- 0.19211 0.20078 0.21882 0.25117 0.25404 Eigenvalues --- 0.26778 0.27493 0.28196 0.28671 0.28978 Eigenvalues --- 0.30020 0.30615 0.33454 0.36726 0.38356 Eigenvalues --- 0.39631 0.40423 0.40491 0.40608 0.40792 Eigenvalues --- 0.53065 0.64173 0.70387 Eigenvectors required to have negative eigenvalues: R28 R22 R23 R29 R27 1 0.35062 0.33848 0.24641 0.23829 0.22786 R24 R25 R30 D97 D91 1 0.22737 0.20974 0.17894 -0.12392 0.11768 RFO step: Lambda0=7.654243643D-08 Lambda=-7.64139920D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310616 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63546 -0.00014 0.00000 -0.00106 -0.00106 2.63440 R2 2.25076 0.00122 0.00000 0.00166 0.00166 2.25242 R3 2.79864 -0.00014 0.00000 -0.00071 -0.00071 2.79793 R4 2.63306 0.00029 0.00000 0.00158 0.00158 2.63465 R5 2.25182 0.00037 0.00000 0.00026 0.00026 2.25208 R6 2.79856 -0.00001 0.00000 -0.00027 -0.00027 2.79828 R7 2.94884 -0.00010 0.00000 -0.00059 -0.00058 2.94826 R8 2.04442 -0.00009 0.00000 -0.00030 -0.00029 2.04413 R9 2.05028 0.00000 0.00000 0.00002 0.00002 2.05031 R10 2.86817 0.00004 0.00000 0.00005 0.00006 2.86822 R11 2.04401 0.00000 0.00000 0.00005 0.00005 2.04405 R12 2.05032 0.00001 0.00000 0.00000 0.00000 2.05032 R13 2.86825 -0.00006 0.00000 -0.00021 -0.00020 2.86805 R14 6.20366 -0.00003 0.00000 0.02142 0.02141 6.22506 R15 2.02611 0.00001 0.00000 0.00003 0.00003 2.02614 R16 2.63837 -0.00009 0.00000 0.00004 0.00004 2.63841 R17 2.58959 0.00032 0.00000 0.00072 0.00072 2.59031 R18 2.02615 0.00000 0.00000 -0.00001 -0.00001 2.02614 R19 2.59053 0.00003 0.00000 -0.00011 -0.00011 2.59043 R20 2.01286 -0.00006 0.00000 -0.00019 -0.00019 2.01267 R21 2.58978 -0.00006 0.00000 -0.00049 -0.00048 2.58930 R22 4.21778 0.00001 0.00000 -0.00087 -0.00087 4.21691 R23 4.94063 0.00000 0.00000 -0.00060 -0.00060 4.94003 R24 5.57145 0.00001 0.00000 0.00307 0.00307 5.57453 R25 4.65177 -0.00001 0.00000 -0.00132 -0.00131 4.65046 R26 2.01267 0.00000 0.00000 0.00004 0.00004 2.01271 R27 5.57738 -0.00003 0.00000 -0.00139 -0.00140 5.57598 R28 4.21130 0.00003 0.00000 0.00336 0.00336 4.21466 R29 4.93318 0.00006 0.00000 0.00393 0.00393 4.93710 R30 4.64321 0.00002 0.00000 0.00512 0.00512 4.64834 R31 2.02967 -0.00002 0.00000 -0.00004 -0.00003 2.02964 R32 2.02957 0.00000 0.00000 0.00003 0.00003 2.02960 A1 2.13835 0.00000 0.00000 0.00016 0.00016 2.13851 A2 1.85180 0.00003 0.00000 0.00025 0.00025 1.85205 A3 2.29300 -0.00003 0.00000 -0.00042 -0.00042 2.29258 A4 2.13828 0.00018 0.00000 0.00033 0.00033 2.13861 A5 1.85273 -0.00015 0.00000 -0.00074 -0.00074 1.85200 A6 2.29213 -0.00004 0.00000 0.00040 0.00040 2.29253 A7 1.93221 0.00001 0.00000 0.00010 0.00011 1.93232 A8 1.93850 0.00002 0.00000 0.00013 0.00014 1.93864 A9 1.89878 -0.00001 0.00000 -0.00030 -0.00030 1.89848 A10 1.96292 -0.00002 0.00000 0.00002 0.00000 1.96292 A11 1.86292 0.00000 0.00000 0.00036 0.00035 1.86327 A12 1.93106 -0.00001 0.00000 0.00025 0.00026 1.93132 A13 1.86511 0.00003 0.00000 -0.00048 -0.00047 1.86464 A14 1.93865 -0.00001 0.00000 0.00005 0.00006 1.93871 A15 1.89876 -0.00005 0.00000 -0.00033 -0.00033 1.89843 A16 1.96258 0.00007 0.00000 0.00043 0.00042 1.96301 A17 1.86323 0.00003 0.00000 -0.00002 -0.00002 1.86321 A18 1.93206 -0.00006 0.00000 -0.00085 -0.00085 1.93121 A19 1.86396 0.00002 0.00000 0.00073 0.00073 1.86469 A20 1.27060 0.00002 0.00000 -0.00537 -0.00538 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-2.65249 -0.00001 0.00000 -0.00510 -0.00511 -2.65760 D145 3.08723 0.00001 0.00000 0.00034 0.00034 3.08757 D146 -1.16235 0.00003 0.00000 -0.00169 -0.00169 -1.16404 D147 0.96052 0.00000 0.00000 -0.00074 -0.00074 0.95978 D148 -2.67085 -0.00001 0.00000 -0.00500 -0.00500 -2.67585 D149 3.06887 0.00002 0.00000 0.00045 0.00045 3.06932 D150 3.06095 0.00005 0.00000 0.00331 0.00331 3.06425 D151 0.94539 0.00004 0.00000 0.00402 0.00402 0.94941 D152 1.13408 -0.00002 0.00000 -0.00070 -0.00070 1.13338 D153 -0.98148 -0.00003 0.00000 0.00001 0.00001 -0.98147 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.017294 0.001800 NO RMS Displacement 0.003107 0.001200 NO Predicted change in Energy=-3.796881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784481 -0.472127 2.806094 2 6 0 1.918516 1.814355 2.933042 3 8 0 1.365748 0.664744 3.495731 4 8 0 1.595537 2.911265 3.268810 5 8 0 1.333427 -1.554343 3.020702 6 6 0 5.674944 1.265355 2.217783 7 6 0 5.583815 -0.289792 2.132402 8 1 0 5.560368 1.715928 1.241081 9 1 0 6.662690 1.538233 2.574248 10 1 0 5.423589 -0.614744 1.113217 11 1 0 6.530887 -0.713021 2.450394 12 6 0 4.234186 -0.244301 4.241419 13 1 0 3.738518 -0.787815 5.021480 14 6 0 4.315681 1.147409 4.317842 15 1 0 3.881609 1.656544 5.155665 16 6 0 2.828235 -0.017415 1.859524 17 1 0 3.117819 -0.631070 1.038599 18 6 0 2.908414 1.348340 1.935212 19 1 0 3.272340 2.010877 1.184881 20 6 0 4.517462 -0.859653 3.049781 21 1 0 4.288302 -1.902279 2.931567 22 6 0 4.676078 1.851939 3.198544 23 1 0 4.570705 2.920773 3.196140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293923 0.000000 3 O 1.394064 1.394194 0.000000 4 O 3.420110 1.191750 2.269616 0.000000 5 O 1.191930 3.420254 2.269591 4.480169 0.000000 6 C 4.301239 3.863126 4.534651 4.522747 5.238716 7 C 3.862906 4.301497 4.534522 5.238754 4.522606 8 H 4.636181 4.016903 4.876810 4.610900 5.632829 9 H 5.281309 4.765728 5.446991 5.295628 6.177733 10 H 4.016127 4.636574 4.876427 5.633232 4.609856 11 H 4.765808 5.281529 5.446983 6.177616 5.295910 12 C 2.848354 3.363368 3.100056 4.226823 3.408924 13 H 2.970834 3.800693 3.172992 4.620326 3.221047 14 C 3.363815 2.847611 3.100151 3.407468 4.227987 15 H 3.801273 2.969628 3.173107 3.218799 4.621807 16 C 1.480602 2.309851 2.298126 3.476032 2.438223 17 H 2.219706 3.317733 3.284264 4.454136 2.822272 18 C 2.309927 1.480788 2.298335 2.438209 3.476268 19 H 3.317735 2.219804 3.284387 2.822256 4.454258 20 C 2.771055 3.730746 3.529300 4.775504 3.259067 21 H 2.886208 4.407863 3.930548 5.525841 2.976624 22 C 3.730500 2.770568 3.529311 3.258349 4.775740 23 H 4.407601 2.885738 3.930797 2.976070 5.526066 6 7 8 9 10 6 C 0.000000 7 C 1.560153 0.000000 8 H 1.081707 2.194975 0.000000 9 H 1.084976 2.168150 1.738972 0.000000 10 H 2.194998 1.081667 2.338181 2.881890 0.000000 11 H 2.168114 1.084983 2.881690 2.258507 1.738911 12 C 2.906879 2.504300 3.821425 3.443039 3.367129 13 H 3.978187 3.464090 4.886644 4.466567 4.259570 14 C 2.504348 2.906864 3.367331 2.949799 3.821291 15 H 3.464135 3.978171 4.259780 3.796330 4.886495 16 C 3.142864 2.782421 3.294162 4.199275 2.765798 17 H 3.394965 2.719193 3.393442 4.430599 2.307034 18 C 2.782161 3.143267 2.765827 3.813006 3.294765 19 H 2.719411 3.396143 2.307646 3.694349 3.395128 20 C 2.558836 1.517707 3.315519 3.252382 2.152052 21 H 3.530746 2.217461 4.191339 4.195535 2.500604 22 C 1.517797 2.558839 2.152239 2.105893 3.315401 23 H 2.217416 3.530674 2.500668 2.583519 4.191164 11 12 13 14 15 11 H 0.000000 12 C 2.949967 0.000000 13 H 3.796499 1.072189 0.000000 14 C 3.443211 1.396187 2.138531 0.000000 15 H 4.466767 2.138543 2.452218 1.072187 0.000000 16 C 3.813479 2.775175 3.379364 3.100425 3.843993 17 H 3.694443 3.413784 4.034003 3.918073 4.771456 18 C 4.199635 3.100446 3.844123 2.774472 3.378374 19 H 4.431622 3.918342 4.771739 3.413149 4.032851 20 C 2.105860 1.370731 2.121205 2.382644 3.342200 21 H 2.583612 2.113653 2.431466 3.350090 4.216305 22 C 3.252548 2.382662 3.342217 1.370794 2.121245 23 H 4.195582 3.350156 4.216399 2.113782 2.431638 16 17 18 19 20 16 C 0.000000 17 H 1.065059 0.000000 18 C 1.370198 2.183079 0.000000 19 H 2.183195 2.650502 1.065080 0.000000 20 C 2.231494 2.460915 2.950683 3.642544 0.000000 21 H 2.614150 2.563070 3.669242 4.404075 1.074038 22 C 2.949912 3.641273 2.230303 2.459793 2.720298 23 H 3.668200 4.402437 2.612603 2.561021 3.783632 21 22 23 21 H 0.000000 22 C 3.783622 0.000000 23 H 4.838551 1.074018 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 -1.455877 -1.146986 -0.221808 2 6 0 -1.455882 1.146937 -0.221631 3 8 0 -2.002547 -0.000149 0.352066 4 8 0 -1.868884 2.239980 0.012789 5 8 0 -1.869189 -2.240189 0.012239 6 6 0 2.377864 0.779656 -0.523696 7 6 0 2.377803 -0.780497 -0.522856 8 1 0 2.341022 1.168098 -1.532578 9 1 0 3.307931 1.129058 -0.087730 10 1 0 2.340715 -1.170082 -1.531247 11 1 0 3.307984 -1.129449 -0.086757 12 6 0 0.817559 -0.697451 1.434250 13 1 0 0.273390 -1.225054 2.192607 14 6 0 0.817555 0.698735 1.433508 15 1 0 0.273345 1.227163 2.191257 16 6 0 -0.345481 -0.685077 -1.085429 17 1 0 0.058958 -1.325194 -1.834448 18 6 0 -0.345353 0.685121 -1.085451 19 1 0 0.058644 1.325308 -1.834679 20 6 0 1.254014 -1.360115 0.316534 21 1 0 1.093317 -2.419285 0.239773 22 6 0 1.253855 1.360182 0.314934 23 1 0 1.093313 2.419265 0.236926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365696 0.8949098 0.6724562 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6638527394 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368056 A.U. after 11 cycles Convg = 0.5901D-08 -V/T = 2.0019 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 -0.000140887 -0.000292352 0.000079500 2 6 0.000002666 -0.000022850 0.000040293 3 8 -0.000050241 0.000078708 0.000031750 4 8 -0.000001936 -0.000063782 -0.000009910 5 8 0.000141753 0.000320352 -0.000053885 6 6 -0.000037614 0.000008458 0.000017612 7 6 0.000004538 -0.000011888 0.000007708 8 1 -0.000008802 -0.000002014 0.000024483 9 1 -0.000000653 0.000001596 -0.000004226 10 1 -0.000001036 0.000003233 -0.000003793 11 1 -0.000002170 -0.000005212 0.000000212 12 6 -0.000014215 0.000028061 0.000008485 13 1 0.000000734 0.000000912 -0.000001337 14 6 -0.000009314 -0.000004169 -0.000014288 15 1 0.000004786 0.000000036 0.000003254 16 6 0.000093675 -0.000034721 -0.000061688 17 1 -0.000005576 -0.000003476 -0.000016662 18 6 0.000004613 0.000004910 0.000018824 19 1 -0.000004906 -0.000016860 -0.000024090 20 6 -0.000005149 -0.000015228 -0.000019396 21 1 -0.000008476 0.000013676 -0.000013985 22 6 0.000042258 0.000006408 -0.000028712 23 1 -0.000004049 0.000006201 0.000019853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320352 RMS 0.000063369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000354209 RMS 0.000023775 Search for a saddle point. Step number 43 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02720 0.00012 0.00268 0.00618 0.00751 Eigenvalues --- 0.00838 0.00903 0.01103 0.01148 0.01223 Eigenvalues --- 0.01365 0.01402 0.01567 0.02064 0.02187 Eigenvalues --- 0.02308 0.02388 0.02594 0.02949 0.03022 Eigenvalues --- 0.03082 0.03344 0.03384 0.03715 0.03817 Eigenvalues --- 0.03987 0.04363 0.04601 0.05451 0.06038 Eigenvalues --- 0.07121 0.08135 0.09400 0.09904 0.11543 Eigenvalues --- 0.12237 0.13087 0.13601 0.13751 0.17501 Eigenvalues --- 0.19205 0.20079 0.21909 0.25123 0.25422 Eigenvalues --- 0.26801 0.27531 0.28218 0.28655 0.28994 Eigenvalues --- 0.30083 0.30592 0.33466 0.36799 0.38360 Eigenvalues --- 0.39631 0.40423 0.40492 0.40610 0.40793 Eigenvalues --- 0.53053 0.64309 0.70805 Eigenvectors required to have negative eigenvalues: R28 R22 R23 R29 R27 1 0.34886 0.33976 0.25128 0.23492 0.23094 R24 R25 R30 D97 D91 1 0.22460 0.20650 0.17608 -0.12357 0.11772 RFO step: Lambda0=8.275458771D-09 Lambda=-1.96941606D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00673811 RMS(Int)= 0.00002982 Iteration 2 RMS(Cart)= 0.00002955 RMS(Int)= 0.00001536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63440 0.00004 0.00000 0.00064 0.00065 2.63505 R2 2.25242 -0.00035 0.00000 -0.00235 -0.00235 2.25007 R3 2.79793 0.00004 0.00000 0.00199 0.00199 2.79992 R4 2.63465 -0.00004 0.00000 -0.00078 -0.00077 2.63388 R5 2.25208 -0.00006 0.00000 -0.00004 -0.00004 2.25204 R6 2.79828 0.00003 0.00000 -0.00023 -0.00024 2.79805 R7 2.94826 0.00001 0.00000 0.00012 0.00016 2.94842 R8 2.04413 -0.00001 0.00000 -0.00023 -0.00019 2.04394 R9 2.05031 0.00000 0.00000 0.00001 0.00001 2.05032 R10 2.86822 -0.00003 0.00000 -0.00152 -0.00151 2.86671 R11 2.04405 0.00000 0.00000 0.00009 0.00009 2.04415 R12 2.05032 0.00000 0.00000 -0.00002 -0.00002 2.05030 R13 2.86805 -0.00001 0.00000 -0.00013 -0.00011 2.86794 R14 6.22506 -0.00002 0.00000 0.03282 0.03277 6.25783 R15 2.02614 0.00000 0.00000 0.00000 0.00000 2.02615 R16 2.63841 -0.00001 0.00000 0.00011 0.00013 2.63854 R17 2.59031 0.00002 0.00000 0.00032 0.00033 2.59063 R18 2.02614 0.00000 0.00000 -0.00001 -0.00001 2.02613 R19 2.59043 -0.00001 0.00000 -0.00030 -0.00029 2.59014 R20 2.01267 0.00001 0.00000 0.00001 0.00001 2.01268 R21 2.58930 -0.00001 0.00000 -0.00029 -0.00024 2.58906 R22 4.21691 -0.00001 0.00000 -0.00459 -0.00460 4.21231 R23 4.94003 -0.00001 0.00000 -0.00552 -0.00552 4.93451 R24 5.57453 0.00000 0.00000 0.00602 0.00599 5.58052 R25 4.65046 0.00000 0.00000 -0.00554 -0.00551 4.64495 R26 2.01271 0.00001 0.00000 0.00007 0.00009 2.01280 R27 5.57598 -0.00001 0.00000 -0.00517 -0.00523 5.57076 R28 4.21466 0.00000 0.00000 0.00580 0.00579 4.22045 R29 4.93710 0.00001 0.00000 0.00462 0.00462 4.94173 R30 4.64834 0.00000 0.00000 0.01000 0.01002 4.65835 R31 2.02964 -0.00001 0.00000 -0.00010 -0.00008 2.02956 R32 2.02960 0.00000 0.00000 0.00005 0.00006 2.02966 A1 2.13851 -0.00001 0.00000 -0.00017 -0.00017 2.13834 A2 1.85205 0.00002 0.00000 0.00044 0.00043 1.85248 A3 2.29258 -0.00001 0.00000 -0.00027 -0.00026 2.29232 A4 2.13861 -0.00004 0.00000 -0.00046 -0.00046 2.13815 A5 1.85200 0.00004 0.00000 0.00057 0.00057 1.85256 A6 2.29253 0.00000 0.00000 -0.00010 -0.00010 2.29243 A7 1.93232 -0.00004 0.00000 -0.00048 -0.00047 1.93185 A8 1.93864 0.00000 0.00000 0.00019 0.00020 1.93884 A9 1.89848 0.00000 0.00000 -0.00020 -0.00018 1.89830 A10 1.96292 0.00001 0.00000 0.00028 0.00024 1.96316 A11 1.86327 0.00000 0.00000 0.00022 0.00021 1.86348 A12 1.93132 0.00000 0.00000 -0.00032 -0.00031 1.93100 A13 1.86464 0.00000 0.00000 -0.00018 -0.00017 1.86446 A14 1.93871 0.00000 0.00000 0.00004 0.00004 1.93875 A15 1.89843 0.00000 0.00000 -0.00011 -0.00009 1.89833 A16 1.96301 -0.00001 0.00000 0.00007 0.00005 1.96306 A17 1.86321 0.00000 0.00000 -0.00013 -0.00013 1.86308 A18 1.93121 0.00000 0.00000 -0.00050 -0.00049 1.93072 A19 1.86469 0.00000 0.00000 0.00065 0.00065 1.86534 A20 1.26522 0.00000 0.00000 -0.00809 -0.00810 1.25712 A21 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A22 2.09492 0.00000 0.00000 -0.00039 -0.00039 2.09453 A23 2.07488 0.00000 0.00000 0.00011 0.00010 2.07498 A24 2.08573 0.00000 0.00000 -0.00034 -0.00034 2.08538 A25 2.07483 0.00000 0.00000 0.00002 0.00001 2.07484 A26 2.09490 0.00000 0.00000 0.00043 0.00043 2.09533 A27 2.10307 0.00002 0.00000 -0.00060 -0.00059 2.10248 A28 1.88815 -0.00002 0.00000 -0.00108 -0.00108 1.88707 A29 1.64760 0.00000 0.00000 0.00382 0.00383 1.65143 A30 1.48079 0.00001 0.00000 0.00748 0.00750 1.48830 A31 1.92411 -0.00002 0.00000 -0.00683 -0.00683 1.91728 A32 1.50371 0.00001 0.00000 0.01180 0.01178 1.51549 A33 0.97322 0.00000 0.00000 -0.00697 -0.00694 0.96628 A34 1.23544 0.00000 0.00000 -0.00387 -0.00387 1.23158 A35 1.56395 0.00000 0.00000 -0.00305 -0.00304 1.56091 A36 0.69546 0.00000 0.00000 -0.00344 -0.00343 0.69203 A37 2.21551 0.00001 0.00000 0.00074 0.00074 2.21625 A38 1.31687 0.00000 0.00000 -0.00495 -0.00493 1.31195 A39 2.14680 0.00001 0.00000 0.00782 0.00782 2.15461 A40 2.29608 0.00000 0.00000 0.00033 0.00026 2.29634 A41 1.07342 0.00000 0.00000 -0.00059 -0.00058 1.07283 A42 1.49161 0.00000 0.00000 -0.00005 -0.00003 1.49158 A43 1.88787 0.00000 0.00000 0.00067 0.00067 1.88854 A44 2.10293 0.00001 0.00000 0.00142 0.00143 2.10436 A45 1.92357 -0.00001 0.00000 0.00544 0.00544 1.92900 A46 1.64794 0.00000 0.00000 -0.00509 -0.00507 1.64287 A47 1.48138 0.00000 0.00000 -0.00849 -0.00847 1.47291 A48 2.21569 -0.00001 0.00000 -0.00148 -0.00149 2.21420 A49 2.29669 0.00000 0.00000 -0.00010 -0.00015 2.29654 A50 2.14750 0.00000 0.00000 -0.00682 -0.00683 2.14066 A51 1.31627 0.00000 0.00000 0.00670 0.00673 1.32300 A52 1.07334 0.00000 0.00000 0.00056 0.00057 1.07390 A53 1.49182 0.00000 0.00000 0.00015 0.00017 1.49199 A54 2.09684 0.00000 0.00000 0.00118 0.00117 2.09801 A55 1.63859 0.00000 0.00000 0.00013 0.00012 1.63871 A56 1.44118 0.00000 0.00000 0.00392 0.00393 1.44511 A57 1.44431 0.00000 0.00000 -0.00409 -0.00411 1.44020 A58 2.03518 0.00000 0.00000 -0.00116 -0.00114 2.03404 A59 1.70906 0.00000 0.00000 -0.00094 -0.00093 1.70812 A60 2.15464 0.00000 0.00000 -0.00088 -0.00092 2.15373 A61 1.45026 -0.00001 0.00000 0.00292 0.00293 1.45319 A62 2.07989 0.00001 0.00000 0.00060 0.00059 2.08048 A63 0.81158 0.00000 0.00000 0.00100 0.00102 0.81260 A64 1.44937 0.00000 0.00000 -0.00508 -0.00507 1.44430 A65 2.17546 0.00000 0.00000 0.00000 -0.00002 2.17545 A66 2.09672 0.00000 0.00000 -0.00100 -0.00100 2.09572 A67 1.44448 0.00000 0.00000 0.00364 0.00363 1.44812 A68 1.63916 0.00000 0.00000 -0.00063 -0.00063 1.63852 A69 1.44199 0.00000 0.00000 -0.00414 -0.00413 1.43786 A70 2.03502 0.00000 0.00000 0.00191 0.00191 2.03693 A71 1.45076 0.00000 0.00000 -0.00341 -0.00341 1.44736 A72 1.70933 -0.00001 0.00000 0.00022 0.00022 1.70955 A73 2.15509 0.00000 0.00000 -0.00026 -0.00030 2.15480 A74 2.08003 0.00000 0.00000 -0.00057 -0.00058 2.07945 A75 0.81190 0.00000 0.00000 -0.00157 -0.00155 0.81035 A76 2.17507 0.00000 0.00000 -0.00136 -0.00137 2.17370 A77 1.44837 0.00000 0.00000 0.00437 0.00439 1.45275 A78 3.60678 0.00002 0.00000 0.01120 0.01119 3.61797 A79 3.39491 0.00000 0.00000 -0.00025 -0.00026 3.39466 D1 -3.00410 -0.00001 0.00000 -0.00179 -0.00181 -3.00590 D2 0.14689 -0.00001 0.00000 -0.00168 -0.00170 0.14520 D3 -2.84635 0.00000 0.00000 0.00516 0.00516 -2.84119 D4 -0.08770 0.00001 0.00000 0.00312 0.00313 -0.08457 D5 1.83486 0.00000 0.00000 0.00385 0.00383 1.83869 D6 2.21920 0.00001 0.00000 0.00598 0.00595 2.22515 D7 0.76661 0.00000 0.00000 0.00226 0.00227 0.76888 D8 0.30580 0.00000 0.00000 0.00528 0.00528 0.31108 D9 3.06444 0.00001 0.00000 0.00324 0.00326 3.06770 D10 -1.29617 0.00000 0.00000 0.00397 0.00395 -1.29223 D11 -0.91183 0.00000 0.00000 0.00610 0.00607 -0.90576 D12 -2.36442 0.00000 0.00000 0.00238 0.00239 -2.36203 D13 3.00444 0.00000 0.00000 -0.00105 -0.00104 3.00340 D14 -0.14688 0.00001 0.00000 -0.00026 -0.00025 -0.14713 D15 0.08766 0.00000 0.00000 0.00233 0.00233 0.08998 D16 2.84579 0.00000 0.00000 0.00338 0.00338 2.84917 D17 -0.76695 0.00000 0.00000 0.00158 0.00157 -0.76538 D18 -1.83531 0.00000 0.00000 0.00353 0.00355 -1.83176 D19 -2.22006 0.00000 0.00000 0.00538 0.00541 -2.21465 D20 -3.06486 0.00000 0.00000 0.00321 0.00321 -3.06165 D21 -0.30672 0.00000 0.00000 0.00426 0.00426 -0.30246 D22 2.36372 0.00001 0.00000 0.00247 0.00245 2.36617 D23 1.29537 0.00000 0.00000 0.00442 0.00443 1.29980 D24 0.91061 0.00000 0.00000 0.00627 0.00629 0.91690 D25 -0.00021 0.00000 0.00000 -0.01313 -0.01314 -0.01335 D26 2.04555 0.00000 0.00000 -0.01334 -0.01334 2.03222 D27 -2.17564 0.00000 0.00000 -0.01256 -0.01256 -2.18820 D28 -2.04604 0.00000 0.00000 -0.01340 -0.01340 -2.05944 D29 -0.00027 0.00000 0.00000 -0.01360 -0.01360 -0.01387 D30 2.06172 0.00000 0.00000 -0.01282 -0.01282 2.04890 D31 2.17523 0.00000 0.00000 -0.01321 -0.01322 2.16201 D32 -2.06219 0.00000 0.00000 -0.01341 -0.01341 -2.07560 D33 -0.00019 0.00000 0.00000 -0.01264 -0.01264 -0.01283 D34 1.03477 0.00000 0.00000 -0.00152 -0.00153 1.03324 D35 3.10197 0.00000 0.00000 -0.00152 -0.00151 3.10046 D36 -1.15842 -0.00001 0.00000 -0.00177 -0.00175 -1.16017 D37 0.56542 0.00000 0.00000 0.00890 0.00890 0.57432 D38 -0.79044 0.00000 0.00000 0.01042 0.01042 -0.78002 D39 -1.20651 0.00000 0.00000 0.00921 0.00922 -1.19729 D40 -1.60939 0.00000 0.00000 0.01200 0.01202 -1.59737 D41 -2.97620 0.00000 0.00000 0.00968 0.00968 -2.96652 D42 2.74489 0.00000 0.00000 0.00910 0.00910 2.75399 D43 1.38902 0.00000 0.00000 0.01062 0.01063 1.39965 D44 0.97296 0.00001 0.00000 0.00941 0.00942 0.98238 D45 0.57008 0.00001 0.00000 0.01220 0.01222 0.58230 D46 -0.79674 0.00000 0.00000 0.00988 0.00989 -0.78685 D47 -1.51634 0.00000 0.00000 0.00910 0.00909 -1.50725 D48 -2.87221 0.00000 0.00000 0.01062 0.01062 -2.86159 D49 2.99491 0.00000 0.00000 0.00940 0.00941 3.00432 D50 2.59203 0.00000 0.00000 0.01219 0.01221 2.60424 D51 1.22522 0.00000 0.00000 0.00987 0.00988 1.23509 D52 -0.56506 0.00000 0.00000 0.01006 0.01006 -0.55500 D53 1.20624 0.00000 0.00000 0.00927 0.00926 1.21550 D54 1.60874 0.00000 0.00000 0.01172 0.01170 1.62044 D55 0.79007 0.00000 0.00000 0.01067 0.01067 0.80074 D56 2.97622 0.00000 0.00000 0.00830 0.00829 2.98451 D57 -2.74460 0.00001 0.00000 0.01034 0.01035 -2.73425 D58 -0.97331 0.00000 0.00000 0.00955 0.00955 -0.96376 D59 -0.57080 0.00000 0.00000 0.01200 0.01198 -0.55881 D60 -1.38947 0.00000 0.00000 0.01095 0.01096 -1.37851 D61 0.79668 0.00000 0.00000 0.00857 0.00857 0.80525 D62 1.51672 0.00000 0.00000 0.01039 0.01040 1.52712 D63 -2.99517 0.00000 0.00000 0.00960 0.00960 -2.98557 D64 -2.59266 0.00000 0.00000 0.01205 0.01203 -2.58063 D65 2.87185 0.00000 0.00000 0.01100 0.01100 2.88286 D66 -1.22518 0.00000 0.00000 0.00862 0.00862 -1.21656 D67 -2.01277 0.00000 0.00000 0.00472 0.00473 -2.00804 D68 1.81399 0.00000 0.00000 0.01070 0.01074 1.82472 D69 -0.43147 0.00000 0.00000 0.00006 0.00004 -0.43142 D70 -0.69601 0.00000 0.00000 0.00009 0.00007 -0.69594 D71 0.75928 0.00000 0.00000 0.00324 0.00325 0.76253 D72 -0.00006 0.00000 0.00000 -0.00159 -0.00159 -0.00165 D73 -2.89101 0.00000 0.00000 -0.00211 -0.00211 -2.89311 D74 2.89111 0.00000 0.00000 -0.00291 -0.00292 2.88819 D75 0.00017 0.00000 0.00000 -0.00344 -0.00344 -0.00327 D76 -2.79278 0.00000 0.00000 -0.00283 -0.00284 -2.79563 D77 1.75904 0.00000 0.00000 -0.00269 -0.00269 1.75634 D78 1.71369 0.00000 0.00000 -0.00863 -0.00863 1.70506 D79 2.13861 0.00000 0.00000 0.00050 0.00050 2.13911 D80 -0.06101 0.00000 0.00000 -0.00141 -0.00141 -0.06242 D81 0.60058 0.00000 0.00000 -0.00156 -0.00156 0.59902 D82 -1.13079 0.00000 0.00000 -0.00142 -0.00141 -1.13219 D83 -1.17613 0.00000 0.00000 -0.00736 -0.00735 -1.18348 D84 -0.75121 0.00000 0.00000 0.00177 0.00178 -0.74943 D85 -2.95084 0.00000 0.00000 -0.00013 -0.00012 -2.95096 D86 -0.60091 0.00000 0.00000 -0.00025 -0.00025 -0.60116 D87 0.75142 0.00000 0.00000 0.00220 0.00219 0.75361 D88 1.13126 0.00000 0.00000 -0.00109 -0.00110 1.13016 D89 1.17718 0.00000 0.00000 -0.00705 -0.00705 1.17013 D90 2.95093 0.00000 0.00000 -0.00160 -0.00161 2.94932 D91 2.79267 0.00000 0.00000 -0.00066 -0.00066 2.79202 D92 -2.13818 0.00000 0.00000 0.00178 0.00178 -2.13640 D93 -1.75834 0.00000 0.00000 -0.00150 -0.00151 -1.75985 D94 -1.71242 0.00000 0.00000 -0.00746 -0.00746 -1.71988 D95 0.06133 0.00000 0.00000 -0.00201 -0.00202 0.05932 D96 0.00002 0.00000 0.00000 -0.00329 -0.00329 -0.00327 D97 -2.72631 -0.00001 0.00000 -0.00530 -0.00530 -2.73162 D98 1.73717 0.00000 0.00000 -0.01476 -0.01475 1.72242 D99 -2.64545 0.00001 0.00000 0.00525 0.00528 -2.64017 D100 0.91139 0.00001 0.00000 0.00324 0.00327 0.91466 D101 -0.90830 0.00001 0.00000 -0.00622 -0.00618 -0.91448 D102 2.72703 0.00000 0.00000 -0.00592 -0.00591 2.72111 D103 0.00069 0.00000 0.00000 -0.00792 -0.00792 -0.00723 D104 -1.81901 0.00000 0.00000 -0.01739 -0.01737 -1.83638 D105 -1.73627 0.00001 0.00000 -0.01303 -0.01305 -1.74932 D106 1.82058 0.00001 0.00000 -0.01504 -0.01506 1.80552 D107 0.00088 0.00001 0.00000 -0.02450 -0.02451 -0.02363 D108 -3.06513 0.00002 0.00000 0.00981 0.00983 -3.05530 D109 -0.95032 0.00002 0.00000 0.01089 0.01089 -0.93943 D110 -0.38970 -0.00001 0.00000 -0.00237 -0.00235 -0.39205 D111 1.72511 -0.00001 0.00000 -0.00129 -0.00129 1.72382 D112 -1.13345 0.00000 0.00000 -0.00004 -0.00003 -1.13348 D113 0.98135 0.00000 0.00000 0.00104 0.00104 0.98239 D114 2.60921 0.00001 0.00000 0.00432 0.00432 2.61353 D115 0.48566 0.00001 0.00000 0.00539 0.00540 0.49106 D116 -2.16123 0.00001 0.00000 -0.00471 -0.00471 -2.16594 D117 -1.62433 0.00001 0.00000 0.00897 0.00897 -1.61535 D118 -0.49115 0.00000 0.00000 -0.00044 -0.00043 -0.49158 D119 -2.61470 0.00000 0.00000 0.00063 0.00065 -2.61405 D120 1.02160 0.00000 0.00000 -0.00947 -0.00945 1.01215 D121 1.55850 0.00000 0.00000 0.00422 0.00423 1.56273 D122 -0.04698 0.00000 0.00000 0.00418 0.00420 -0.04278 D123 -2.17053 0.00000 0.00000 0.00525 0.00528 -2.16525 D124 1.46577 0.00000 0.00000 -0.00485 -0.00483 1.46094 D125 2.00267 0.00000 0.00000 0.00884 0.00885 2.01152 D126 1.14578 0.00000 0.00000 -0.00407 -0.00407 1.14170 D127 -0.97777 0.00000 0.00000 -0.00300 -0.00300 -0.98077 D128 2.65853 0.00000 0.00000 -0.01310 -0.01310 2.64543 D129 -3.08775 0.00000 0.00000 0.00059 0.00058 -3.08718 D130 1.16410 0.00000 0.00000 -0.00455 -0.00456 1.15955 D131 -0.95945 0.00000 0.00000 -0.00348 -0.00348 -0.96292 D132 2.67685 0.00000 0.00000 -0.01358 -0.01358 2.66327 D133 -3.06943 0.00000 0.00000 0.00010 0.00010 -3.06933 D134 -2.60992 0.00000 0.00000 0.00507 0.00508 -2.60484 D135 -0.48610 0.00000 0.00000 0.00653 0.00653 -0.47957 D136 2.16146 0.00000 0.00000 -0.00414 -0.00415 2.15731 D137 1.62344 0.00000 0.00000 0.00942 0.00942 1.63286 D138 0.04621 0.00001 0.00000 0.00599 0.00598 0.05220 D139 2.17003 0.00000 0.00000 0.00746 0.00743 2.17747 D140 -1.46559 0.00001 0.00000 -0.00322 -0.00324 -1.46883 D141 -2.00361 0.00001 0.00000 0.01034 0.01032 -1.99329 D142 -1.14579 0.00000 0.00000 -0.00406 -0.00405 -1.14984 D143 0.97803 0.00000 0.00000 -0.00260 -0.00260 0.97544 D144 -2.65760 0.00000 0.00000 -0.01327 -0.01327 -2.67087 D145 3.08757 0.00000 0.00000 0.00028 0.00029 3.08786 D146 -1.16404 0.00000 0.00000 -0.00467 -0.00466 -1.16869 D147 0.95978 0.00000 0.00000 -0.00320 -0.00320 0.95658 D148 -2.67585 0.00000 0.00000 -0.01387 -0.01388 -2.68972 D149 3.06932 0.00000 0.00000 -0.00032 -0.00032 3.06901 D150 3.06425 -0.00001 0.00000 0.00872 0.00872 3.07297 D151 0.94941 -0.00001 0.00000 0.00983 0.00983 0.95924 D152 1.13338 0.00000 0.00000 -0.00024 -0.00024 1.13314 D153 -0.98147 0.00000 0.00000 0.00088 0.00088 -0.98059 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.038270 0.001800 NO RMS Displacement 0.006740 0.001200 NO Predicted change in Energy=-9.708674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783471 -0.468904 2.816212 2 6 0 1.921043 1.817910 2.924404 3 8 0 1.366633 0.674449 3.496919 4 8 0 1.599085 2.917980 3.250605 5 8 0 1.332511 -1.547730 3.040954 6 6 0 5.676951 1.269189 2.224252 7 6 0 5.582155 -0.285127 2.127038 8 1 0 5.569968 1.727263 1.250295 9 1 0 6.663063 1.536565 2.589325 10 1 0 5.414543 -0.601649 1.106338 11 1 0 6.530558 -0.712621 2.435178 12 6 0 4.235979 -0.248212 4.239537 13 1 0 3.741730 -0.794973 5.018229 14 6 0 4.312919 1.143660 4.318925 15 1 0 3.875432 1.649406 5.157018 16 6 0 2.826632 -0.023381 1.862997 17 1 0 3.110346 -0.643053 1.044536 18 6 0 2.910009 1.342493 1.930278 19 1 0 3.277800 1.998166 1.175748 20 6 0 4.520262 -0.860226 3.046222 21 1 0 4.294776 -1.903322 2.925487 22 6 0 4.673916 1.851476 3.202082 23 1 0 4.563568 2.919843 3.201574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293502 0.000000 3 O 1.394407 1.393789 0.000000 4 O 3.419602 1.191729 2.268951 0.000000 5 O 1.190688 3.418696 2.268732 4.478569 0.000000 6 C 4.304716 3.859813 4.533458 4.516736 5.241774 7 C 3.865067 4.296778 4.535194 5.233273 4.526465 8 H 4.648958 4.015659 4.880960 4.602930 5.646953 9 H 5.280512 4.762163 5.442347 5.290508 6.175081 10 H 4.015717 4.622140 4.871230 5.616350 4.615279 11 H 4.768587 5.281151 5.451365 6.177832 5.299440 12 C 2.844179 3.370069 3.104179 4.237448 3.399335 13 H 2.964790 3.811320 3.180356 4.636964 3.206337 14 C 3.355089 2.849627 3.094585 3.413856 4.214217 15 H 3.787204 2.971968 3.162363 3.228845 4.600636 16 C 1.481653 2.310201 2.299622 3.476195 2.437954 17 H 2.220307 3.317331 3.284894 4.453269 2.822202 18 C 2.309790 1.480663 2.298403 2.438020 3.474980 19 H 3.318219 2.220604 3.285213 2.822973 4.453820 20 C 2.774178 3.734058 3.536061 4.780155 3.261050 21 H 2.894158 4.413862 3.942773 5.533300 2.985766 22 C 3.726625 2.767046 3.522846 3.254900 4.769230 23 H 4.400119 2.876459 3.917833 2.964889 5.515862 6 7 8 9 10 6 C 0.000000 7 C 1.560235 0.000000 8 H 1.081605 2.195117 0.000000 9 H 1.084982 2.168094 1.739030 0.000000 10 H 2.195136 1.081716 2.338527 2.886175 0.000000 11 H 2.168111 1.084974 2.877449 2.258352 1.738856 12 C 2.905216 2.505235 3.823297 3.435020 3.366135 13 H 3.976450 3.464981 4.888912 4.457559 4.258940 14 C 2.502797 2.908051 3.367084 2.944327 3.818428 15 H 3.462824 3.979459 4.259108 3.791657 4.883044 16 C 3.150486 2.780493 3.311503 4.204663 2.757574 17 H 3.411138 2.722088 3.422057 4.445099 2.305398 18 C 2.783480 3.135000 2.772329 3.815419 3.275860 19 H 2.717848 3.380597 2.309325 3.697470 3.365936 20 C 2.558900 1.517648 3.319990 3.247300 2.151686 21 H 3.530859 2.216624 4.196848 4.189822 2.501506 22 C 1.517000 2.558454 2.151235 2.105076 3.310361 23 H 2.217981 3.530436 2.498516 2.587699 4.185102 11 12 13 14 15 11 H 0.000000 12 C 2.955754 0.000000 13 H 3.802170 1.072190 0.000000 14 C 3.451406 1.396256 2.138594 0.000000 15 H 4.476301 2.138392 2.451964 1.072181 0.000000 16 C 3.810710 2.772138 3.374648 3.098809 3.840413 17 H 3.692773 3.410422 4.026408 3.919203 4.770035 18 C 4.193661 3.101809 3.846552 2.777288 3.382024 19 H 4.417575 3.918051 4.772999 3.417780 4.040954 20 C 2.106289 1.370904 2.121128 2.382923 3.342082 21 H 2.580095 2.114137 2.431845 3.350537 4.216332 22 C 3.257277 2.382601 3.342312 1.370642 2.121363 23 H 4.201334 3.349814 4.216101 2.113320 2.431316 16 17 18 19 20 16 C 0.000000 17 H 1.065066 0.000000 18 C 1.370069 2.183362 0.000000 19 H 2.182319 2.649773 1.065126 0.000000 20 C 2.229061 2.458002 2.947917 3.634940 0.000000 21 H 2.611228 2.555216 3.666516 4.395161 1.073998 22 C 2.953083 3.649990 2.233365 2.465095 2.720519 23 H 3.670327 4.411224 2.615049 2.570342 3.783507 21 22 23 21 H 0.000000 22 C 3.784014 0.000000 23 H 4.838532 1.074051 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 -1.456445 -1.145533 -0.220760 2 6 0 -1.454687 1.147967 -0.222591 3 8 0 -2.002636 0.002471 0.352070 4 8 0 -1.867664 2.241408 0.009906 5 8 0 -1.869202 -2.237157 0.015306 6 6 0 2.377625 0.789942 -0.511319 7 6 0 2.377596 -0.770133 -0.533727 8 1 0 2.347263 1.193540 -1.514343 9 1 0 3.304808 1.132556 -0.063959 10 1 0 2.333747 -1.144711 -1.547570 11 1 0 3.310797 -1.125333 -0.109301 12 6 0 0.820268 -0.711661 1.427781 13 1 0 0.278483 -1.248724 2.181189 14 6 0 0.813193 0.684529 1.439433 15 1 0 0.264713 1.203122 2.200882 16 6 0 -0.345981 -0.685245 -1.086958 17 1 0 0.053910 -1.325608 -1.838216 18 6 0 -0.344006 0.684822 -1.085288 19 1 0 0.063796 1.324141 -1.833259 20 6 0 1.259053 -1.362364 0.303757 21 1 0 1.104006 -2.421591 0.217325 22 6 0 1.248875 1.358028 0.328020 23 1 0 1.081546 2.416711 0.258902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369280 0.8951543 0.6727085 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7551532364 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610360217 A.U. after 12 cycles Convg = 0.2133D-08 -V/T = 2.0019 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 0.000688135 0.001579705 -0.000466530 2 6 0.000050990 0.000165121 -0.000142378 3 8 0.000195357 -0.000349684 -0.000180985 4 8 0.000043007 0.000192406 0.000041614 5 8 -0.000709122 -0.001688735 0.000319614 6 6 0.000143567 -0.000030098 -0.000181552 7 6 0.000052660 0.000038339 -0.000044522 8 1 0.000045067 -0.000056631 -0.000073358 9 1 0.000018102 0.000022539 -0.000016621 10 1 0.000039870 -0.000002778 0.000002122 11 1 -0.000010168 0.000006465 0.000015941 12 6 0.000090105 -0.000069223 -0.000081520 13 1 0.000033210 -0.000014863 0.000015596 14 6 -0.000054215 0.000016470 -0.000032204 15 1 0.000001755 0.000009393 -0.000003914 16 6 -0.000358695 0.000107399 0.000418805 17 1 0.000108683 -0.000002969 -0.000000308 18 6 -0.000067847 -0.000004827 -0.000133518 19 1 -0.000085542 0.000100676 0.000120746 20 6 -0.000063017 0.000035572 0.000051291 21 1 -0.000029568 -0.000039479 0.000112836 22 6 -0.000224363 0.000014214 0.000354826 23 1 0.000092029 -0.000029011 -0.000095981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688735 RMS 0.000332475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001858981 RMS 0.000122531 Search for a saddle point. Step number 44 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 17 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02707 0.00044 0.00243 0.00617 0.00744 Eigenvalues --- 0.00805 0.00925 0.01104 0.01138 0.01222 Eigenvalues --- 0.01366 0.01403 0.01593 0.02073 0.02185 Eigenvalues --- 0.02305 0.02392 0.02596 0.02940 0.03018 Eigenvalues --- 0.03079 0.03335 0.03398 0.03729 0.03826 Eigenvalues --- 0.03980 0.04363 0.04608 0.05449 0.06035 Eigenvalues --- 0.07121 0.08144 0.09406 0.09890 0.11550 Eigenvalues --- 0.12237 0.13090 0.13617 0.13765 0.17509 Eigenvalues --- 0.19191 0.20080 0.21939 0.25116 0.25408 Eigenvalues --- 0.26800 0.27595 0.28191 0.28618 0.28989 Eigenvalues --- 0.30126 0.30546 0.33442 0.36790 0.38330 Eigenvalues --- 0.39631 0.40423 0.40492 0.40610 0.40792 Eigenvalues --- 0.53029 0.64503 0.71383 Eigenvectors required to have negative eigenvalues: R28 R22 R23 R29 R27 1 0.35270 0.33663 0.24947 0.23998 0.23012 R24 R25 R30 D97 D91 1 0.22641 0.20089 0.18246 -0.12051 0.11744 RFO step: Lambda0=8.853081552D-08 Lambda=-1.59599464D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00665743 RMS(Int)= 0.00002913 Iteration 2 RMS(Cart)= 0.00002867 RMS(Int)= 0.00001507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63505 -0.00018 0.00000 -0.00046 -0.00045 2.63460 R2 2.25007 0.00186 0.00000 0.00186 0.00186 2.25193 R3 2.79992 -0.00022 0.00000 -0.00162 -0.00162 2.79830 R4 2.63388 0.00019 0.00000 0.00050 0.00051 2.63438 R5 2.25204 0.00018 0.00000 0.00001 0.00001 2.25205 R6 2.79805 -0.00016 0.00000 0.00022 0.00022 2.79827 R7 2.94842 -0.00006 0.00000 -0.00014 -0.00010 2.94832 R8 2.04394 0.00000 0.00000 0.00010 0.00014 2.04408 R9 2.05032 0.00002 0.00000 -0.00001 -0.00001 2.05031 R10 2.86671 0.00019 0.00000 0.00128 0.00129 2.86801 R11 2.04415 -0.00001 0.00000 -0.00008 -0.00008 2.04407 R12 2.05030 -0.00001 0.00000 0.00001 0.00001 2.05032 R13 2.86794 0.00009 0.00000 0.00006 0.00008 2.86802 R14 6.25783 0.00009 0.00000 -0.03320 -0.03325 6.22458 R15 2.02615 0.00000 0.00000 0.00000 0.00000 2.02614 R16 2.63854 0.00004 0.00000 -0.00013 -0.00011 2.63843 R17 2.59063 -0.00009 0.00000 -0.00028 -0.00028 2.59036 R18 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 R19 2.59014 -0.00002 0.00000 0.00021 0.00022 2.59036 R20 2.01268 0.00003 0.00000 0.00003 0.00003 2.01272 R21 2.58906 0.00008 0.00000 0.00014 0.00019 2.58924 R22 4.21231 0.00000 0.00000 0.00408 0.00407 4.21638 R23 4.93451 0.00002 0.00000 0.00442 0.00443 4.93893 R24 5.58052 0.00002 0.00000 -0.00520 -0.00522 5.57529 R25 4.64495 -0.00001 0.00000 0.00548 0.00550 4.65045 R26 2.01280 -0.00006 0.00000 -0.00008 -0.00006 2.01273 R27 5.57076 0.00007 0.00000 0.00489 0.00483 5.57559 R28 4.22045 0.00001 0.00000 -0.00480 -0.00482 4.21563 R29 4.94173 -0.00001 0.00000 -0.00350 -0.00349 4.93824 R30 4.65835 0.00001 0.00000 -0.00903 -0.00901 4.64934 R31 2.02956 0.00002 0.00000 0.00000 0.00002 2.02958 R32 2.02966 -0.00003 0.00000 -0.00006 -0.00005 2.02962 A1 2.13834 0.00008 0.00000 0.00012 0.00012 2.13846 A2 1.85248 -0.00011 0.00000 -0.00035 -0.00036 1.85212 A3 2.29232 0.00003 0.00000 0.00023 0.00023 2.29255 A4 2.13815 0.00017 0.00000 0.00035 0.00035 2.13850 A5 1.85256 -0.00018 0.00000 -0.00040 -0.00040 1.85216 A6 2.29243 0.00001 0.00000 0.00004 0.00004 2.29247 A7 1.93185 0.00017 0.00000 0.00035 0.00037 1.93222 A8 1.93884 0.00000 0.00000 -0.00024 -0.00023 1.93861 A9 1.89830 0.00000 0.00000 0.00015 0.00016 1.89847 A10 1.96316 -0.00003 0.00000 -0.00011 -0.00014 1.96302 A11 1.86348 0.00000 0.00000 -0.00020 -0.00022 1.86326 A12 1.93100 0.00003 0.00000 0.00019 0.00021 1.93121 A13 1.86446 0.00001 0.00000 0.00022 0.00023 1.86470 A14 1.93875 -0.00001 0.00000 -0.00015 -0.00015 1.93860 A15 1.89833 0.00000 0.00000 0.00015 0.00017 1.89850 A16 1.96306 0.00002 0.00000 -0.00004 -0.00006 1.96300 A17 1.86308 0.00000 0.00000 0.00017 0.00016 1.86324 A18 1.93072 0.00001 0.00000 0.00047 0.00048 1.93120 A19 1.86534 -0.00001 0.00000 -0.00062 -0.00062 1.86472 A20 1.25712 0.00000 0.00000 0.00832 0.00832 1.26543 A21 2.08570 0.00000 0.00000 -0.00002 -0.00001 2.08569 A22 2.09453 -0.00001 0.00000 0.00039 0.00039 2.09492 A23 2.07498 0.00001 0.00000 -0.00009 -0.00009 2.07489 A24 2.08538 0.00002 0.00000 0.00030 0.00030 2.08568 A25 2.07484 -0.00001 0.00000 0.00006 0.00006 2.07490 A26 2.09533 0.00000 0.00000 -0.00044 -0.00043 2.09489 A27 2.10248 -0.00006 0.00000 0.00060 0.00061 2.10309 A28 1.88707 0.00010 0.00000 0.00087 0.00087 1.88794 A29 1.65143 0.00001 0.00000 -0.00407 -0.00405 1.64738 A30 1.48830 -0.00003 0.00000 -0.00763 -0.00761 1.48069 A31 1.91728 0.00008 0.00000 0.00647 0.00647 1.92375 A32 1.51549 -0.00006 0.00000 -0.01136 -0.01138 1.50411 A33 0.96628 0.00001 0.00000 0.00686 0.00688 0.97316 A34 1.23158 -0.00001 0.00000 0.00392 0.00393 1.23550 A35 1.56091 0.00000 0.00000 0.00318 0.00319 1.56409 A36 0.69203 0.00003 0.00000 0.00337 0.00338 0.69541 A37 2.21625 -0.00004 0.00000 -0.00060 -0.00060 2.21564 A38 1.31195 0.00000 0.00000 0.00496 0.00499 1.31693 A39 2.15461 -0.00003 0.00000 -0.00747 -0.00748 2.14713 A40 2.29634 0.00001 0.00000 -0.00001 -0.00008 2.29626 A41 1.07283 0.00000 0.00000 0.00054 0.00054 1.07338 A42 1.49158 0.00000 0.00000 0.00009 0.00010 1.49168 A43 1.88854 0.00001 0.00000 -0.00055 -0.00055 1.88799 A44 2.10436 -0.00007 0.00000 -0.00130 -0.00129 2.10307 A45 1.92900 0.00002 0.00000 -0.00550 -0.00549 1.92351 A46 1.64287 -0.00001 0.00000 0.00486 0.00488 1.64775 A47 1.47291 -0.00001 0.00000 0.00824 0.00826 1.48117 A48 2.21420 0.00006 0.00000 0.00130 0.00129 2.21550 A49 2.29654 -0.00003 0.00000 0.00007 0.00001 2.29655 A50 2.14066 0.00003 0.00000 0.00676 0.00674 2.14741 A51 1.32300 -0.00001 0.00000 -0.00651 -0.00649 1.31651 A52 1.07390 -0.00001 0.00000 -0.00053 -0.00052 1.07338 A53 1.49199 -0.00002 0.00000 -0.00025 -0.00023 1.49176 A54 2.09801 0.00001 0.00000 -0.00121 -0.00122 2.09679 A55 1.63871 0.00001 0.00000 -0.00004 -0.00005 1.63867 A56 1.44511 -0.00001 0.00000 -0.00377 -0.00376 1.44135 A57 1.44020 0.00000 0.00000 0.00419 0.00417 1.44437 A58 2.03404 0.00001 0.00000 0.00111 0.00112 2.03516 A59 1.70812 0.00001 0.00000 0.00102 0.00102 1.70914 A60 2.15373 0.00002 0.00000 0.00103 0.00100 2.15473 A61 1.45319 0.00001 0.00000 -0.00287 -0.00286 1.45033 A62 2.08048 -0.00003 0.00000 -0.00045 -0.00045 2.08003 A63 0.81260 0.00001 0.00000 -0.00096 -0.00094 0.81166 A64 1.44430 0.00002 0.00000 0.00461 0.00463 1.44892 A65 2.17545 0.00001 0.00000 -0.00030 -0.00031 2.17514 A66 2.09572 0.00000 0.00000 0.00105 0.00106 2.09678 A67 1.44812 0.00000 0.00000 -0.00385 -0.00386 1.44425 A68 1.63852 -0.00001 0.00000 0.00036 0.00035 1.63887 A69 1.43786 0.00000 0.00000 0.00384 0.00384 1.44171 A70 2.03693 -0.00004 0.00000 -0.00172 -0.00171 2.03522 A71 1.44736 -0.00001 0.00000 0.00323 0.00323 1.45059 A72 1.70955 0.00002 0.00000 -0.00043 -0.00044 1.70911 A73 2.15480 0.00000 0.00000 0.00002 -0.00002 2.15478 A74 2.07945 0.00003 0.00000 0.00048 0.00047 2.07993 A75 0.81035 0.00001 0.00000 0.00134 0.00136 0.81171 A76 2.17370 0.00001 0.00000 0.00145 0.00143 2.17513 A77 1.45275 -0.00002 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-3.05530 -0.00010 0.00000 -0.00953 -0.00952 -3.06482 D109 -0.93943 -0.00009 0.00000 -0.01062 -0.01061 -0.95004 D110 -0.39205 0.00002 0.00000 0.00228 0.00229 -0.38976 D111 1.72382 0.00004 0.00000 0.00120 0.00120 1.72502 D112 -1.13348 -0.00001 0.00000 0.00004 0.00005 -1.13343 D113 0.98239 0.00000 0.00000 -0.00104 -0.00104 0.98135 D114 2.61353 -0.00003 0.00000 -0.00428 -0.00428 2.60924 D115 0.49106 -0.00003 0.00000 -0.00551 -0.00551 0.48555 D116 -2.16594 -0.00002 0.00000 0.00458 0.00458 -2.16136 D117 -1.61535 -0.00007 0.00000 -0.00883 -0.00883 -1.62419 D118 -0.49158 0.00003 0.00000 0.00034 0.00035 -0.49122 D119 -2.61405 0.00003 0.00000 -0.00089 -0.00087 -2.61492 D120 1.01215 0.00004 0.00000 0.00920 0.00921 1.02136 D121 1.56273 -0.00001 0.00000 -0.00421 -0.00420 1.55853 D122 -0.04278 0.00001 0.00000 -0.00415 -0.00413 -0.04691 D123 -2.16525 0.00000 0.00000 -0.00538 -0.00536 -2.17061 D124 1.46094 0.00001 0.00000 0.00471 0.00473 1.46567 D125 2.01152 -0.00004 0.00000 -0.00870 -0.00869 2.00284 D126 1.14170 0.00001 0.00000 0.00419 0.00419 1.14589 D127 -0.98077 0.00001 0.00000 0.00296 0.00296 -0.97780 D128 2.64543 0.00002 0.00000 0.01305 0.01305 2.65847 D129 -3.08718 -0.00003 0.00000 -0.00036 -0.00037 -3.08754 D130 1.15955 0.00002 0.00000 0.00464 0.00464 1.16418 D131 -0.96292 0.00002 0.00000 0.00341 0.00341 -0.95951 D132 2.66327 0.00003 0.00000 0.01350 0.01350 2.67677 D133 -3.06933 -0.00002 0.00000 0.00009 0.00008 -3.06925 D134 -2.60484 0.00001 0.00000 -0.00485 -0.00484 -2.60968 D135 -0.47957 0.00002 0.00000 -0.00637 -0.00637 -0.48594 D136 2.15731 0.00002 0.00000 0.00421 0.00421 2.16152 D137 1.63286 -0.00001 0.00000 -0.00912 -0.00912 1.62374 D138 0.05220 -0.00004 0.00000 -0.00570 -0.00570 0.04649 D139 2.17747 -0.00003 0.00000 -0.00722 -0.00724 2.17023 D140 -1.46883 -0.00002 0.00000 0.00337 0.00334 -1.46549 D141 -1.99329 -0.00006 0.00000 -0.00997 -0.00998 -2.00327 D142 -1.14984 -0.00002 0.00000 0.00409 0.00411 -1.14573 D143 0.97544 -0.00001 0.00000 0.00257 0.00257 0.97800 D144 -2.67087 0.00000 0.00000 0.01315 0.01315 -2.65772 D145 3.08786 -0.00004 0.00000 -0.00018 -0.00017 3.08769 D146 -1.16869 -0.00001 0.00000 0.00463 0.00465 -1.16405 D147 0.95658 0.00000 0.00000 0.00311 0.00311 0.95969 D148 -2.68972 0.00001 0.00000 0.01369 0.01369 -2.67603 D149 3.06901 -0.00003 0.00000 0.00036 0.00037 3.06937 D150 3.07297 0.00005 0.00000 -0.00868 -0.00868 3.06429 D151 0.95924 0.00004 0.00000 -0.00976 -0.00976 0.94948 D152 1.13314 0.00001 0.00000 0.00024 0.00024 1.13338 D153 -0.98059 0.00001 0.00000 -0.00084 -0.00084 -0.98143 Item Value Threshold Converged? Maximum Force 0.001859 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.036980 0.001800 NO RMS Displacement 0.006656 0.001200 NO Predicted change in Energy=-8.027815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784670 -0.472156 2.806379 2 6 0 1.918601 1.814247 2.932925 3 8 0 1.365812 0.664915 3.495822 4 8 0 1.595572 2.911192 3.268474 5 8 0 1.333943 -1.554145 3.021385 6 6 0 5.674918 1.265440 2.217923 7 6 0 5.583787 -0.289730 2.132439 8 1 0 5.560095 1.716053 1.241299 9 1 0 6.662768 1.538288 2.574132 10 1 0 5.423598 -0.614504 1.113184 11 1 0 6.530811 -0.713054 2.450441 12 6 0 4.233995 -0.244323 4.241316 13 1 0 3.738152 -0.787828 5.021270 14 6 0 4.315670 1.147381 4.317880 15 1 0 3.881623 1.656449 5.155758 16 6 0 2.828363 -0.017567 1.859380 17 1 0 3.117690 -0.631320 1.038404 18 6 0 2.908393 1.348168 1.935032 19 1 0 3.272376 2.010563 1.184586 20 6 0 4.517314 -0.859622 3.049631 21 1 0 4.287979 -1.902147 2.931121 22 6 0 4.676326 1.852033 3.198785 23 1 0 4.570895 2.920870 3.196588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293816 0.000000 3 O 1.394168 1.394056 0.000000 4 O 3.419990 1.191733 2.269413 0.000000 5 O 1.191672 3.419900 2.269435 4.479814 0.000000 6 C 4.301110 3.862943 4.534540 4.522524 5.238289 7 C 3.862740 4.301289 4.534476 5.238543 4.522183 8 H 4.635900 4.016431 4.876452 4.610341 5.632341 9 H 5.281256 4.765711 5.447021 5.295607 6.177342 10 H 4.016089 4.636301 4.876424 5.632902 4.609711 11 H 4.765561 5.281337 5.446910 6.177452 5.295360 12 C 2.847832 3.363130 3.099830 4.226697 3.407957 13 H 2.970098 3.800361 3.172610 4.620140 3.219784 14 C 3.363554 2.847587 3.100035 3.407524 4.227273 15 H 3.801020 2.969738 3.172985 3.219045 4.621054 16 C 1.480795 2.309915 2.298430 3.476053 2.438159 17 H 2.219913 3.317804 3.284541 4.454149 2.822334 18 C 2.309887 1.480779 2.298360 2.438157 3.475986 19 H 3.317736 2.219896 3.284443 2.822303 4.454042 20 C 2.770675 3.730483 3.529201 4.775301 3.258375 21 H 2.885652 4.407441 3.930363 5.525495 2.975832 22 C 3.730618 2.770768 3.529445 3.258485 4.775462 23 H 4.407713 2.885965 3.930830 2.976207 5.525786 6 7 8 9 10 6 C 0.000000 7 C 1.560182 0.000000 8 H 1.081680 2.194962 0.000000 9 H 1.084979 2.168166 1.738945 0.000000 10 H 2.194948 1.081674 2.338063 2.881739 0.000000 11 H 2.168192 1.084981 2.881818 2.258595 1.738933 12 C 2.906847 2.504269 3.821220 3.443275 3.367106 13 H 3.978156 3.464075 4.886418 4.466842 4.259566 14 C 2.504259 2.906813 3.367096 2.949972 3.821232 15 H 3.464054 3.978120 4.259556 3.796515 4.886443 16 C 3.142854 2.782264 3.293907 4.199311 2.765572 17 H 3.395346 2.719417 3.393622 4.430940 2.307181 18 C 2.782181 3.143153 2.765525 3.813125 3.294506 19 H 2.719412 3.395938 2.307296 3.694407 3.394677 20 C 2.558843 1.517690 3.315352 3.252545 2.152037 21 H 3.530702 2.217408 4.191080 4.195671 2.500510 22 C 1.517684 2.558853 2.152043 2.105844 3.315411 23 H 2.217454 3.530767 2.500651 2.583586 4.191246 11 12 13 14 15 11 H 0.000000 12 C 2.949967 0.000000 13 H 3.796537 1.072187 0.000000 14 C 3.443166 1.396199 2.138531 0.000000 15 H 4.466708 2.138528 2.452175 1.072188 0.000000 16 C 3.813289 2.775039 3.379137 3.100549 3.844190 17 H 3.694580 3.413876 4.033942 3.918404 4.771801 18 C 4.199547 3.100354 3.843936 2.774654 3.378652 19 H 4.431465 3.918268 4.771591 3.413368 4.033211 20 C 2.105868 1.370758 2.121228 2.382682 3.342228 21 H 2.583658 2.113743 2.431613 3.350147 4.216366 22 C 3.252507 2.382695 3.342228 1.370759 2.121215 23 H 4.195642 3.350134 4.216321 2.113693 2.431502 16 17 18 19 20 16 C 0.000000 17 H 1.065084 0.000000 18 C 1.370168 2.183145 0.000000 19 H 2.183072 2.650442 1.065092 0.000000 20 C 2.231212 2.460914 2.950473 3.642283 0.000000 21 H 2.613570 2.562606 3.668787 4.403536 1.074010 22 C 2.950318 3.641927 2.230815 2.460327 2.720405 23 H 3.668644 4.403137 2.613202 2.561829 3.783726 21 22 23 21 H 0.000000 22 C 3.783692 0.000000 23 H 4.838595 1.074027 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 -1.455729 -1.147013 -0.221759 2 6 0 -1.455853 1.146802 -0.221695 3 8 0 -2.002572 -0.000083 0.352017 4 8 0 -1.868926 2.239824 0.012619 5 8 0 -1.868750 -2.239990 0.012542 6 6 0 2.377770 0.779863 -0.523391 7 6 0 2.377760 -0.780319 -0.522852 8 1 0 2.340710 1.168463 -1.532177 9 1 0 3.307938 1.129197 -0.087580 10 1 0 2.340767 -1.169600 -1.531371 11 1 0 3.307887 -1.129398 -0.086742 12 6 0 0.817278 -0.697665 1.434040 13 1 0 0.272925 -1.225387 2.192179 14 6 0 0.817402 0.698534 1.433634 15 1 0 0.273163 1.226787 2.191486 16 6 0 -0.345315 -0.685114 -1.085694 17 1 0 0.058933 -1.325240 -1.834845 18 6 0 -0.345367 0.685054 -1.085591 19 1 0 0.058725 1.325202 -1.834818 20 6 0 1.253849 -1.360122 0.316215 21 1 0 1.093036 -2.419213 0.238993 22 6 0 1.253967 1.360283 0.315385 23 1 0 1.093320 2.419382 0.237705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366309 0.8949819 0.6725231 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6846140314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368207 A.U. after 12 cycles Convg = 0.1801D-08 -V/T = 2.0019 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 0.000036376 0.000097485 -0.000027681 2 6 0.000005103 0.000016774 -0.000000770 3 8 0.000002953 -0.000028185 -0.000011742 4 8 0.000001821 0.000011819 0.000000388 5 8 -0.000037972 -0.000101225 0.000020934 6 6 0.000004175 -0.000001899 -0.000009185 7 6 -0.000003342 0.000006189 -0.000006553 8 1 0.000004078 0.000000939 0.000002519 9 1 0.000000559 0.000001104 -0.000002035 10 1 0.000004747 -0.000002971 0.000000923 11 1 -0.000000381 0.000002480 0.000001733 12 6 0.000005885 -0.000018203 -0.000022306 13 1 -0.000000665 -0.000000245 -0.000000830 14 6 -0.000000997 0.000003949 -0.000004941 15 1 -0.000000207 0.000000404 -0.000000502 16 6 -0.000019999 0.000000656 0.000043886 17 1 0.000000133 0.000006555 0.000004102 18 6 0.000006727 0.000001928 -0.000035136 19 1 -0.000009141 -0.000002154 0.000003779 20 6 0.000002986 0.000020345 0.000012254 21 1 -0.000004506 -0.000009705 0.000007486 22 6 -0.000002142 -0.000005092 0.000024326 23 1 0.000003811 -0.000000947 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101225 RMS 0.000021346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110047 RMS 0.000007538 Search for a saddle point. Step number 45 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02777 -0.00488 0.00073 0.00576 0.00748 Eigenvalues --- 0.00805 0.00900 0.01100 0.01123 0.01225 Eigenvalues --- 0.01354 0.01403 0.01591 0.02057 0.02191 Eigenvalues --- 0.02301 0.02397 0.02594 0.02956 0.03001 Eigenvalues --- 0.03085 0.03331 0.03403 0.03728 0.03879 Eigenvalues --- 0.03989 0.04373 0.04641 0.05465 0.06042 Eigenvalues --- 0.07122 0.08236 0.09413 0.09900 0.11603 Eigenvalues --- 0.12240 0.13110 0.13678 0.13890 0.17533 Eigenvalues --- 0.19244 0.20090 0.22039 0.25134 0.25462 Eigenvalues --- 0.26863 0.27686 0.28266 0.28665 0.29048 Eigenvalues --- 0.30209 0.30591 0.33500 0.36879 0.38378 Eigenvalues --- 0.39631 0.40424 0.40494 0.40612 0.40796 Eigenvalues --- 0.53047 0.64669 0.72346 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R24 R27 1 0.37449 0.31044 0.26804 0.23777 0.21817 R30 R23 R25 D97 D91 1 0.21381 0.21174 0.18471 -0.12339 0.11847 RFO step: Lambda0=3.031902413D-09 Lambda=-4.88252968D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.02196679 RMS(Int)= 0.00046426 Iteration 2 RMS(Cart)= 0.00041600 RMS(Int)= 0.00029173 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00029173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63460 -0.00001 0.00000 -0.01766 -0.01757 2.61703 R2 2.25193 0.00011 0.00000 0.02302 0.02302 2.27496 R3 2.79830 -0.00001 0.00000 -0.00175 -0.00179 2.79651 R4 2.63438 0.00002 0.00000 0.01742 0.01753 2.65192 R5 2.25205 0.00001 0.00000 -0.00133 -0.00133 2.25071 R6 2.79827 0.00000 0.00000 -0.00493 -0.00498 2.79329 R7 2.94832 -0.00001 0.00000 0.00050 0.00078 2.94909 R8 2.04408 0.00000 0.00000 0.00114 0.00183 2.04591 R9 2.05031 0.00000 0.00000 0.00033 0.00033 2.05064 R10 2.86801 0.00000 0.00000 0.00531 0.00598 2.87399 R11 2.04407 0.00000 0.00000 0.00022 0.00022 2.04428 R12 2.05032 0.00000 0.00000 -0.00044 -0.00044 2.04988 R13 2.86802 0.00000 0.00000 0.00323 0.00346 2.87148 R14 6.22458 0.00001 0.00000 -0.04355 -0.04397 6.18061 R15 2.02614 0.00000 0.00000 -0.00004 -0.00004 2.02610 R16 2.63843 0.00001 0.00000 -0.00435 -0.00410 2.63434 R17 2.59036 -0.00002 0.00000 -0.00048 -0.00036 2.58999 R18 2.02614 0.00000 0.00000 0.00003 0.00003 2.02617 R19 2.59036 -0.00001 0.00000 -0.00122 -0.00109 2.58927 R20 2.01272 0.00000 0.00000 0.00392 0.00377 2.01648 R21 2.58924 0.00000 0.00000 0.00877 0.00921 2.59846 R22 4.21638 0.00000 0.00000 -0.10397 -0.10408 4.11230 R23 4.93893 0.00000 0.00000 -0.12198 -0.12185 4.81708 R24 5.57529 0.00000 0.00000 0.03355 0.03281 5.60810 R25 4.65045 0.00000 0.00000 -0.07589 -0.07517 4.57528 R26 2.01273 -0.00001 0.00000 -0.00309 -0.00325 2.00948 R27 5.57559 0.00000 0.00000 -0.04804 -0.04893 5.52665 R28 4.21563 0.00000 0.00000 0.07451 0.07436 4.28999 R29 4.93824 0.00000 0.00000 0.10768 0.10782 5.04605 R30 4.64934 0.00000 0.00000 0.11556 0.11583 4.76518 R31 2.02958 0.00001 0.00000 0.00101 0.00091 2.03050 R32 2.02962 0.00000 0.00000 -0.00002 0.00005 2.02967 A1 2.13846 0.00000 0.00000 0.00551 0.00548 2.14394 A2 1.85212 0.00000 0.00000 0.00243 0.00228 1.85441 A3 2.29255 0.00000 0.00000 -0.00814 -0.00817 2.28439 A4 2.13850 0.00001 0.00000 -0.00153 -0.00152 2.13699 A5 1.85216 -0.00001 0.00000 -0.00544 -0.00559 1.84656 A6 2.29247 0.00000 0.00000 0.00713 0.00714 2.29961 A7 1.93222 0.00001 0.00000 0.00556 0.00567 1.93789 A8 1.93861 0.00000 0.00000 -0.00042 -0.00042 1.93819 A9 1.89847 0.00000 0.00000 0.00430 0.00444 1.90291 A10 1.96302 0.00000 0.00000 -0.00215 -0.00255 1.96047 A11 1.86326 0.00000 0.00000 -0.00289 -0.00299 1.86027 A12 1.93121 0.00000 0.00000 -0.00632 -0.00604 1.92517 A13 1.86470 0.00000 0.00000 0.00800 0.00806 1.87275 A14 1.93860 0.00000 0.00000 -0.00264 -0.00264 1.93596 A15 1.89850 0.00000 0.00000 0.00312 0.00322 1.90172 A16 1.96300 0.00000 0.00000 0.00045 0.00030 1.96330 A17 1.86324 0.00000 0.00000 0.00034 0.00032 1.86356 A18 1.93120 0.00000 0.00000 0.00331 0.00340 1.93460 A19 1.86472 0.00000 0.00000 -0.00464 -0.00464 1.86008 A20 1.26543 0.00000 0.00000 0.01754 0.01736 1.28280 A21 2.08569 0.00000 0.00000 0.00173 0.00166 2.08735 A22 2.09492 0.00000 0.00000 -0.00105 -0.00111 2.09381 A23 2.07489 0.00000 0.00000 -0.00084 -0.00071 2.07418 A24 2.08568 0.00000 0.00000 0.00225 0.00213 2.08782 A25 2.07490 0.00000 0.00000 0.00280 0.00288 2.07779 A26 2.09489 0.00000 0.00000 -0.00090 -0.00103 2.09386 A27 2.10309 0.00000 0.00000 -0.00626 -0.00650 2.09659 A28 1.88794 0.00001 0.00000 -0.00023 -0.00023 1.88771 A29 1.64738 0.00000 0.00000 0.01234 0.01229 1.65967 A30 1.48069 0.00000 0.00000 0.01353 0.01356 1.49425 A31 1.92375 0.00001 0.00000 -0.01476 -0.01516 1.90860 A32 1.50411 0.00000 0.00000 0.03136 0.03165 1.53576 A33 0.97316 0.00000 0.00000 -0.01682 -0.01710 0.95606 A34 1.23550 0.00000 0.00000 0.00855 0.00868 1.24419 A35 1.56409 0.00000 0.00000 0.01963 0.02001 1.58410 A36 0.69541 0.00000 0.00000 0.00206 0.00227 0.69768 A37 2.21564 -0.00001 0.00000 -0.01107 -0.01175 2.20389 A38 1.31693 0.00000 0.00000 -0.00643 -0.00640 1.31053 A39 2.14713 0.00000 0.00000 0.02957 0.03005 2.17718 A40 2.29626 0.00000 0.00000 0.03382 0.03344 2.32970 A41 1.07338 0.00000 0.00000 0.00186 0.00188 1.07526 A42 1.49168 0.00000 0.00000 0.01403 0.01429 1.50597 A43 1.88799 0.00000 0.00000 0.00078 0.00073 1.88872 A44 2.10307 0.00000 0.00000 -0.00101 -0.00081 2.10226 A45 1.92351 0.00000 0.00000 0.01244 0.01212 1.93563 A46 1.64775 0.00000 0.00000 -0.01641 -0.01659 1.63116 A47 1.48117 0.00000 0.00000 -0.02058 -0.02057 1.46060 A48 2.21550 0.00000 0.00000 0.00278 0.00260 2.21809 A49 2.29655 0.00000 0.00000 -0.03311 -0.03342 2.26312 A50 2.14741 0.00000 0.00000 -0.00271 -0.00282 2.14458 A51 1.31651 0.00000 0.00000 0.04091 0.04097 1.35749 A52 1.07338 0.00000 0.00000 0.00250 0.00258 1.07596 A53 1.49176 0.00000 0.00000 -0.00877 -0.00855 1.48321 A54 2.09679 0.00000 0.00000 -0.00671 -0.00716 2.08963 A55 1.63867 0.00000 0.00000 0.02852 0.02843 1.66710 A56 1.44135 0.00000 0.00000 0.03591 0.03607 1.47742 A57 1.44437 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-0.60479 D53 1.20629 0.00000 0.00000 -0.01611 -0.01636 1.18993 D54 1.60886 0.00000 0.00000 -0.00308 -0.00317 1.60569 D55 0.79012 0.00000 0.00000 -0.01012 -0.01010 0.78002 D56 2.97592 0.00000 0.00000 -0.01806 -0.01801 2.95791 D57 -2.74453 0.00000 0.00000 -0.03905 -0.03901 -2.78354 D58 -0.97310 0.00000 0.00000 -0.01551 -0.01572 -0.98882 D59 -0.57053 0.00000 0.00000 -0.00248 -0.00253 -0.57306 D60 -1.38927 0.00000 0.00000 -0.00953 -0.00945 -1.39872 D61 0.79654 0.00000 0.00000 -0.01746 -0.01737 0.77916 D62 1.51675 0.00000 0.00000 -0.03854 -0.03852 1.47823 D63 -2.99501 0.00000 0.00000 -0.01500 -0.01523 -3.01024 D64 -2.59244 0.00000 0.00000 -0.00198 -0.00203 -2.59447 D65 2.87201 0.00000 0.00000 -0.00902 -0.00896 2.86305 D66 -1.22537 0.00000 0.00000 -0.01695 -0.01688 -1.24225 D67 -2.01276 0.00000 0.00000 0.00776 0.00722 -2.00554 D68 1.81421 0.00000 0.00000 0.04522 0.04546 1.85966 D69 -0.43133 0.00000 0.00000 0.00563 0.00566 -0.42567 D70 -0.69594 0.00000 0.00000 0.00033 0.00027 -0.69567 D71 0.75928 0.00000 0.00000 -0.00109 -0.00114 0.75814 D72 0.00003 0.00000 0.00000 0.01422 0.01424 0.01427 D73 -2.89104 0.00000 0.00000 -0.00406 -0.00403 -2.89507 D74 2.89118 0.00000 0.00000 0.01335 0.01337 2.90455 D75 0.00011 0.00000 0.00000 -0.00492 -0.00490 -0.00479 D76 -2.79287 0.00000 0.00000 0.01497 0.01487 -2.77800 D77 1.75882 0.00000 0.00000 -0.02101 -0.02083 1.73799 D78 1.71335 0.00000 0.00000 -0.04007 -0.04042 1.67293 D79 2.13841 0.00000 0.00000 -0.00967 -0.00944 2.12897 D80 -0.06092 0.00000 0.00000 -0.00366 -0.00355 -0.06447 D81 0.60052 0.00000 0.00000 0.01544 0.01534 0.61586 D82 -1.13097 0.00000 0.00000 -0.02055 -0.02037 -1.15133 D83 -1.17645 0.00000 0.00000 -0.03961 -0.03995 -1.21640 D84 -0.75138 0.00000 0.00000 -0.00921 -0.00898 -0.76036 D85 -2.95071 0.00000 0.00000 -0.00320 -0.00308 -2.95379 D86 -0.60062 0.00000 0.00000 0.01770 0.01782 -0.58280 D87 0.75132 0.00000 0.00000 -0.01365 -0.01382 0.73750 D88 1.13110 0.00000 0.00000 -0.02178 -0.02208 1.10902 D89 1.17689 0.00000 0.00000 -0.03982 -0.03951 1.13737 D90 2.95077 0.00000 0.00000 0.00223 0.00212 2.95289 D91 2.79284 0.00000 0.00000 -0.00114 -0.00099 2.79186 D92 -2.13840 0.00000 0.00000 -0.03249 -0.03263 -2.17103 D93 -1.75862 0.00000 0.00000 -0.04062 -0.04088 -1.79951 D94 -1.71284 0.00000 0.00000 -0.05866 -0.05832 -1.77115 D95 0.06105 0.00000 0.00000 -0.01661 -0.01668 0.04436 D96 -0.00008 0.00000 0.00000 0.00890 0.00882 0.00874 D97 -2.72663 0.00000 0.00000 0.00272 0.00259 -2.72405 D98 1.73681 0.00000 0.00000 -0.03554 -0.03447 1.70234 D99 -2.64522 0.00000 0.00000 0.01379 0.01466 -2.63056 D100 0.91141 0.00000 0.00000 0.00760 0.00843 0.91983 D101 -0.90834 0.00000 0.00000 -0.03066 -0.02863 -0.93696 D102 2.72676 0.00000 0.00000 -0.03726 -0.03686 2.68990 D103 0.00021 0.00000 0.00000 -0.04344 -0.04309 -0.04289 D104 -1.81954 0.00000 0.00000 -0.08170 -0.08015 -1.89968 D105 -1.73610 0.00000 0.00000 -0.02635 -0.02743 -1.76354 D106 1.82053 0.00000 0.00000 -0.03254 -0.03367 1.78686 D107 0.00078 -0.00001 0.00000 -0.07080 -0.07072 -0.06994 D108 -3.06482 -0.00001 0.00000 0.02927 0.02938 -3.03544 D109 -0.95004 0.00000 0.00000 0.02927 0.02936 -0.92069 D110 -0.38976 0.00000 0.00000 0.00422 0.00419 -0.38557 D111 1.72502 0.00000 0.00000 0.00422 0.00416 1.72918 D112 -1.13343 0.00000 0.00000 0.00535 0.00515 -1.12828 D113 0.98135 0.00000 0.00000 0.00535 0.00512 0.98647 D114 2.60924 0.00000 0.00000 0.03266 0.03270 2.64194 D115 0.48555 0.00000 0.00000 0.01667 0.01660 0.50215 D116 -2.16136 0.00000 0.00000 -0.00478 -0.00486 -2.16622 D117 -1.62419 0.00000 0.00000 0.02503 0.02524 -1.59895 D118 -0.49122 0.00000 0.00000 -0.00258 -0.00256 -0.49378 D119 -2.61492 0.00000 0.00000 -0.01857 -0.01866 -2.63358 D120 1.02136 0.00000 0.00000 -0.04002 -0.04012 0.98124 D121 1.55853 0.00000 0.00000 -0.01021 -0.01002 1.54851 D122 -0.04691 0.00000 0.00000 0.01845 0.01852 -0.02840 D123 -2.17061 0.00000 0.00000 0.00246 0.00241 -2.16819 D124 1.46567 0.00000 0.00000 -0.01899 -0.01904 1.44663 D125 2.00284 0.00000 0.00000 0.01082 0.01106 2.01390 D126 1.14589 0.00000 0.00000 0.00820 0.00828 1.15417 D127 -0.97780 0.00000 0.00000 -0.00779 -0.00782 -0.98563 D128 2.65847 0.00000 0.00000 -0.02923 -0.02928 2.62920 D129 -3.08754 0.00000 0.00000 0.00058 0.00082 -3.08672 D130 1.16418 0.00000 0.00000 0.01092 0.01118 1.17536 D131 -0.95951 0.00000 0.00000 -0.00507 -0.00492 -0.96444 D132 2.67677 0.00000 0.00000 -0.02652 -0.02638 2.65038 D133 -3.06925 0.00000 0.00000 0.00329 0.00372 -3.06553 D134 -2.60968 0.00000 0.00000 0.02934 0.02936 -2.58032 D135 -0.48594 0.00000 0.00000 0.01615 0.01611 -0.46983 D136 2.16152 0.00000 0.00000 -0.01037 -0.01051 2.15101 D137 1.62374 0.00000 0.00000 0.01604 0.01603 1.63977 D138 0.04649 0.00000 0.00000 0.04752 0.04751 0.09400 D139 2.17023 0.00000 0.00000 0.03433 0.03426 2.20449 D140 -1.46549 0.00000 0.00000 0.00781 0.00764 -1.45785 D141 -2.00327 0.00000 0.00000 0.03422 0.03418 -1.96909 D142 -1.14573 0.00000 0.00000 0.00317 0.00310 -1.14263 D143 0.97800 0.00000 0.00000 -0.01002 -0.01014 0.96786 D144 -2.65772 0.00000 0.00000 -0.03654 -0.03676 -2.69448 D145 3.08769 0.00000 0.00000 -0.01013 -0.01023 3.07746 D146 -1.16405 0.00000 0.00000 0.00235 0.00222 -1.16182 D147 0.95969 0.00000 0.00000 -0.01084 -0.01102 0.94866 D148 -2.67603 0.00000 0.00000 -0.03736 -0.03764 -2.71368 D149 3.06937 0.00000 0.00000 -0.01095 -0.01111 3.05827 D150 3.06429 0.00000 0.00000 0.03158 0.03159 3.09588 D151 0.94948 0.00000 0.00000 0.03088 0.03089 0.98038 D152 1.13338 0.00000 0.00000 0.00860 0.00887 1.14225 D153 -0.98143 0.00000 0.00000 0.00790 0.00817 -0.97325 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.133595 0.001800 NO RMS Displacement 0.022041 0.001200 NO Predicted change in Energy=-5.464344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.793605 -0.463353 2.834673 2 6 0 1.926020 1.830154 2.901910 3 8 0 1.364524 0.682755 3.482896 4 8 0 1.594857 2.931118 3.212966 5 8 0 1.364657 -1.558348 3.092080 6 6 0 5.670799 1.277702 2.220550 7 6 0 5.586641 -0.278145 2.132754 8 1 0 5.519751 1.730756 1.248925 9 1 0 6.667741 1.560486 2.542576 10 1 0 5.456545 -0.600788 1.108429 11 1 0 6.523712 -0.701834 2.477815 12 6 0 4.220162 -0.258753 4.226826 13 1 0 3.718304 -0.813751 4.994714 14 6 0 4.316050 1.128102 4.330549 15 1 0 3.898714 1.625882 5.183583 16 6 0 2.837921 -0.032185 1.878927 17 1 0 3.100788 -0.657176 1.054948 18 6 0 2.911174 1.340440 1.914709 19 1 0 3.271512 1.983563 1.148351 20 6 0 4.497365 -0.852454 3.023028 21 1 0 4.256914 -1.891521 2.892425 22 6 0 4.689269 1.853370 3.229600 23 1 0 4.596326 2.923182 3.250921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.298310 0.000000 3 O 1.384871 1.403334 0.000000 4 O 3.421263 1.191027 2.276192 0.000000 5 O 1.203855 3.439947 2.274924 4.496988 0.000000 6 C 4.294305 3.846144 4.526752 4.509099 5.229302 7 C 3.861879 4.293794 4.535690 5.234555 4.514906 8 H 4.605744 3.956911 4.832685 4.550068 5.610724 9 H 5.285683 4.762957 5.456988 5.297377 6.176712 10 H 4.051658 4.646575 4.902062 5.640573 4.647079 11 H 4.749540 5.265889 5.435484 6.167041 5.265622 12 C 2.805018 3.373725 3.097505 4.253871 3.336241 13 H 2.914279 3.818684 3.172602 4.659152 3.116744 14 C 3.336630 2.871607 3.102958 3.450326 4.178700 15 H 3.783353 3.023123 3.194360 3.300717 4.575494 16 C 1.479849 2.312221 2.292325 3.479372 2.443649 17 H 2.216691 3.313331 3.271844 4.449800 2.824211 18 C 2.312782 1.478146 2.298670 2.438937 3.490112 19 H 3.318930 2.215594 3.283110 2.823414 4.467585 20 C 2.738101 3.717912 3.518954 4.772426 3.211995 21 H 2.847962 4.391357 3.916819 5.517892 2.918221 22 C 3.729348 2.782708 3.533896 3.276767 4.765686 23 H 4.415555 2.906381 3.939272 3.001719 5.527479 6 7 8 9 10 6 C 0.000000 7 C 1.560593 0.000000 8 H 1.082649 2.195748 0.000000 9 H 1.085154 2.171933 1.737931 0.000000 10 H 2.193500 1.081788 2.336628 2.862670 0.000000 11 H 2.170762 1.084749 2.904411 2.267825 1.739044 12 C 2.913792 2.500555 3.809852 3.483815 3.371947 13 H 3.985273 3.459533 4.873465 4.511004 4.262634 14 C 2.511936 2.902109 3.362811 2.985675 3.830385 15 H 3.470025 3.972652 4.256793 3.827101 4.898139 16 C 3.139699 2.771351 3.270639 4.200542 2.788220 17 H 3.421599 2.735836 3.404589 4.455807 2.357039 18 C 2.777230 3.134563 2.720348 3.815027 3.301116 19 H 2.721108 3.382927 2.264642 3.695569 3.384499 20 C 2.560953 1.519520 3.296314 3.280799 2.156166 21 H 3.534750 2.224468 4.173337 4.225024 2.507538 22 C 1.520847 2.559629 2.151234 2.114742 3.333312 23 H 2.218955 3.532636 2.506508 2.578654 4.212910 11 12 13 14 15 11 H 0.000000 12 C 2.926038 0.000000 13 H 3.770626 1.072164 0.000000 14 C 3.413951 1.394031 2.137571 0.000000 15 H 4.430582 2.137887 2.453574 1.072203 0.000000 16 C 3.793699 2.733963 3.330774 3.088945 3.846455 17 H 3.707149 3.387115 3.990940 3.923474 4.784837 18 C 4.187887 3.101089 3.844272 2.802686 3.426696 19 H 4.422175 3.924911 4.776935 3.456770 4.099319 20 C 2.103811 1.370566 2.120373 2.380145 3.341935 21 H 2.593382 2.109006 2.423078 3.345119 4.213055 22 C 3.234104 2.382348 3.342444 1.370180 2.120088 23 H 4.177709 3.349418 4.216207 2.113401 2.429985 16 17 18 19 20 16 C 0.000000 17 H 1.067078 0.000000 18 C 1.375044 2.183028 0.000000 19 H 2.187461 2.647900 1.063371 0.000000 20 C 2.176135 2.421136 2.924578 3.613880 0.000000 21 H 2.549088 2.497310 3.634902 4.362234 1.074492 22 C 2.967680 3.681742 2.270167 2.521623 2.720474 23 H 3.702506 4.458464 2.670257 2.656844 3.783802 21 22 23 21 H 0.000000 22 C 3.784815 0.000000 23 H 4.839946 1.074054 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 -1.448282 -1.138904 -0.223220 2 6 0 -1.452462 1.159401 -0.225255 3 8 0 -2.006068 -0.001465 0.336222 4 8 0 -1.875421 2.247526 0.010616 5 8 0 -1.839560 -2.249285 0.028226 6 6 0 2.367933 0.810626 -0.500497 7 6 0 2.380784 -0.749402 -0.540475 8 1 0 2.293566 1.224588 -1.498111 9 1 0 3.308538 1.161753 -0.088753 10 1 0 2.376223 -1.109745 -1.560474 11 1 0 3.299177 -1.106052 -0.086563 12 6 0 0.805024 -0.748664 1.401111 13 1 0 0.257966 -1.309299 2.133198 14 6 0 0.811645 0.643923 1.464191 15 1 0 0.280597 1.141306 2.251730 16 6 0 -0.336083 -0.675167 -1.082239 17 1 0 0.045694 -1.307802 -1.852093 18 6 0 -0.344074 0.699839 -1.088500 19 1 0 0.057353 1.340028 -1.836679 20 6 0 1.238779 -1.360598 0.254009 21 1 0 1.071890 -2.415577 0.136955 22 6 0 1.256049 1.356820 0.381751 23 1 0 1.101519 2.419363 0.355026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2326210 0.8995578 0.6738469 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8613678800 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609628419 A.U. after 14 cycles Convg = 0.6428D-08 -V/T = 2.0020 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 -0.006325187 -0.018414317 0.005196232 2 6 -0.001563489 -0.003577894 -0.002403859 3 8 -0.000431112 0.003637781 0.002283757 4 8 -0.000136333 -0.000376314 0.001132972 5 8 0.006222060 0.018880855 -0.005134534 6 6 -0.000882943 0.000584888 -0.000104642 7 6 0.000013457 -0.000219347 0.000399845 8 1 0.000678721 -0.000442885 0.000839050 9 1 -0.000183216 -0.000431064 0.000736324 10 1 -0.000547519 -0.000121712 0.000074367 11 1 0.000312034 0.000329273 -0.000077020 12 6 -0.000225540 0.002401114 0.003832962 13 1 0.000043846 0.000112523 0.000080140 14 6 0.001068349 -0.000448167 0.001501365 15 1 -0.000526328 -0.000129326 -0.000208244 16 6 0.001699925 0.001174785 -0.004296603 17 1 0.000057522 0.000505133 0.000703000 18 6 0.000002831 -0.001566628 0.004765821 19 1 0.001237567 0.000578668 -0.000321658 20 6 -0.000626852 -0.001335904 -0.003711204 21 1 0.001321051 0.000048985 -0.000238915 22 6 -0.000615897 -0.001035186 -0.004545773 23 1 -0.000592947 -0.000155263 -0.000503385 ------------------------------------------------------------------- Cartesian Forces: Max 0.018880855 RMS 0.003784676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020488373 RMS 0.001342035 Search for a saddle point. Step number 46 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 18 22 26 27 28 32 33 34 35 37 38 39 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02843 0.00067 0.00181 0.00613 0.00754 Eigenvalues --- 0.00832 0.00925 0.01110 0.01129 0.01219 Eigenvalues --- 0.01354 0.01388 0.01592 0.02058 0.02167 Eigenvalues --- 0.02298 0.02393 0.02588 0.02948 0.02995 Eigenvalues --- 0.03101 0.03328 0.03401 0.03738 0.03897 Eigenvalues --- 0.03981 0.04375 0.04650 0.05456 0.06025 Eigenvalues --- 0.07123 0.08235 0.09406 0.09900 0.11626 Eigenvalues --- 0.12283 0.13120 0.13707 0.13931 0.17504 Eigenvalues --- 0.19282 0.20107 0.22099 0.25161 0.25439 Eigenvalues --- 0.26887 0.27714 0.28222 0.28688 0.29096 Eigenvalues --- 0.30315 0.30523 0.33547 0.36935 0.38307 Eigenvalues --- 0.39632 0.40424 0.40494 0.40612 0.40800 Eigenvalues --- 0.52991 0.64904 0.73380 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R24 1 -0.35382 -0.33139 -0.24404 -0.23132 -0.23073 R27 R25 R30 D97 R17 1 -0.22435 -0.20430 -0.18226 0.12492 0.11761 RFO step: Lambda0=8.128917028D-05 Lambda=-1.36870560D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01397934 RMS(Int)= 0.00021405 Iteration 2 RMS(Cart)= 0.00018277 RMS(Int)= 0.00011505 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61703 0.00156 0.00000 0.01664 0.01664 2.63367 R2 2.27496 -0.02049 0.00000 -0.02637 -0.02637 2.24859 R3 2.79651 0.00139 0.00000 0.00477 0.00476 2.80127 R4 2.65192 -0.00229 0.00000 -0.01559 -0.01556 2.63636 R5 2.25071 -0.00001 0.00000 0.00220 0.00220 2.25291 R6 2.79329 0.00015 0.00000 0.00166 0.00166 2.79495 R7 2.94909 -0.00009 0.00000 -0.00202 -0.00192 2.94717 R8 2.04591 -0.00067 0.00000 -0.00290 -0.00267 2.04324 R9 2.05064 -0.00006 0.00000 -0.00032 -0.00032 2.05032 R10 2.87399 -0.00072 0.00000 -0.00640 -0.00614 2.86785 R11 2.04428 0.00003 0.00000 0.00001 0.00001 2.04429 R12 2.04988 0.00012 0.00000 0.00039 0.00039 2.05027 R13 2.87148 -0.00052 0.00000 -0.00300 -0.00296 2.86852 R14 6.18061 -0.00066 0.00000 0.01875 0.01862 6.19923 R15 2.02610 -0.00002 0.00000 -0.00002 -0.00002 2.02607 R16 2.63434 -0.00127 0.00000 0.00381 0.00389 2.63822 R17 2.58999 0.00354 0.00000 0.00217 0.00221 2.59221 R18 2.02617 -0.00002 0.00000 -0.00003 -0.00003 2.02614 R19 2.58927 0.00098 0.00000 0.00032 0.00035 2.58962 R20 2.01648 -0.00063 0.00000 -0.00456 -0.00464 2.01185 R21 2.59846 -0.00141 0.00000 -0.00951 -0.00936 2.58909 R22 4.11230 0.00037 0.00000 0.07387 0.07384 4.18614 R23 4.81708 0.00051 0.00000 0.08990 0.08994 4.90702 R24 5.60810 -0.00058 0.00000 -0.01780 -0.01807 5.59003 R25 4.57528 -0.00002 0.00000 0.04871 0.04899 4.62427 R26 2.00948 0.00117 0.00000 0.00434 0.00429 2.01377 R27 5.52665 -0.00078 0.00000 0.03531 0.03501 5.56166 R28 4.28999 -0.00037 0.00000 -0.04197 -0.04193 4.24806 R29 5.04605 -0.00035 0.00000 -0.06832 -0.06826 4.97779 R30 4.76518 -0.00054 0.00000 -0.07613 -0.07610 4.68908 R31 2.03050 -0.00039 0.00000 -0.00027 -0.00034 2.03016 R32 2.02967 -0.00004 0.00000 0.00066 0.00068 2.03035 A1 2.14394 -0.00060 0.00000 -0.00404 -0.00408 2.13986 A2 1.85441 0.00062 0.00000 -0.00254 -0.00265 1.85176 A3 2.28439 -0.00001 0.00000 0.00717 0.00713 2.29152 A4 2.13699 -0.00191 0.00000 -0.00037 -0.00040 2.13659 A5 1.84656 0.00162 0.00000 0.00556 0.00547 1.85204 A6 2.29961 0.00029 0.00000 -0.00508 -0.00510 2.29451 A7 1.93789 -0.00154 0.00000 -0.00564 -0.00563 1.93226 A8 1.93819 -0.00001 0.00000 -0.00004 -0.00006 1.93812 A9 1.90291 -0.00001 0.00000 -0.00357 -0.00356 1.89934 A10 1.96047 0.00012 0.00000 0.00108 0.00100 1.96148 A11 1.86027 0.00000 0.00000 0.00336 0.00334 1.86361 A12 1.92517 0.00001 0.00000 0.00410 0.00418 1.92935 A13 1.87275 -0.00012 0.00000 -0.00510 -0.00510 1.86765 A14 1.93596 0.00005 0.00000 0.00286 0.00287 1.93883 A15 1.90172 -0.00011 0.00000 -0.00432 -0.00432 1.89740 A16 1.96330 0.00003 0.00000 0.00113 0.00111 1.96441 A17 1.86356 0.00010 0.00000 0.00040 0.00040 1.86396 A18 1.93460 -0.00017 0.00000 -0.00341 -0.00339 1.93121 A19 1.86008 0.00012 0.00000 0.00325 0.00325 1.86333 A20 1.28280 0.00005 0.00000 -0.00557 -0.00566 1.27714 A21 2.08735 0.00019 0.00000 -0.00097 -0.00101 2.08634 A22 2.09381 0.00045 0.00000 0.00178 0.00174 2.09556 A23 2.07418 -0.00068 0.00000 -0.00104 -0.00096 2.07322 A24 2.08782 -0.00022 0.00000 -0.00236 -0.00244 2.08538 A25 2.07779 0.00019 0.00000 -0.00178 -0.00175 2.07603 A26 2.09386 -0.00001 0.00000 0.00052 0.00044 2.09430 A27 2.09659 0.00036 0.00000 0.00385 0.00372 2.10031 A28 1.88771 -0.00079 0.00000 -0.00109 -0.00107 1.88664 A29 1.65967 0.00012 0.00000 -0.00494 -0.00493 1.65474 A30 1.49425 0.00046 0.00000 -0.00340 -0.00339 1.49086 A31 1.90860 -0.00034 0.00000 0.01041 0.01028 1.91888 A32 1.53576 0.00016 0.00000 -0.02021 -0.02009 1.51567 A33 0.95606 0.00024 0.00000 0.01104 0.01095 0.96701 A34 1.24419 -0.00012 0.00000 -0.00612 -0.00607 1.23812 A35 1.58410 -0.00029 0.00000 -0.01581 -0.01562 1.56848 A36 0.69768 -0.00013 0.00000 -0.00130 -0.00122 0.69647 A37 2.20389 0.00045 0.00000 0.00976 0.00950 2.21339 A38 1.31053 -0.00009 0.00000 0.00042 0.00038 1.31092 A39 2.17718 0.00006 0.00000 -0.02019 -0.01998 2.15720 A40 2.32970 -0.00021 0.00000 -0.02273 -0.02281 2.30689 A41 1.07526 0.00003 0.00000 -0.00241 -0.00241 1.07285 A42 1.50597 -0.00011 0.00000 -0.01169 -0.01158 1.49439 A43 1.88872 0.00005 0.00000 0.00108 0.00102 1.88974 A44 2.10226 0.00026 0.00000 0.00366 0.00373 2.10599 A45 1.93563 0.00007 0.00000 -0.00343 -0.00356 1.93207 A46 1.63116 0.00033 0.00000 0.01369 0.01359 1.64476 A47 1.46060 0.00033 0.00000 0.01398 0.01393 1.47453 A48 2.21809 -0.00039 0.00000 -0.00528 -0.00528 2.21281 A49 2.26312 0.00041 0.00000 0.02180 0.02168 2.28481 A50 2.14458 -0.00029 0.00000 -0.00619 -0.00623 2.13835 A51 1.35749 -0.00033 0.00000 -0.02777 -0.02777 1.32972 A52 1.07596 0.00011 0.00000 -0.00290 -0.00288 1.07308 A53 1.48321 0.00013 0.00000 0.00440 0.00446 1.48767 A54 2.08963 -0.00016 0.00000 0.00397 0.00380 2.09343 A55 1.66710 -0.00006 0.00000 -0.01564 -0.01567 1.65143 A56 1.47742 0.00008 0.00000 -0.01913 -0.01906 1.45836 A57 1.45390 0.00013 0.00000 -0.00442 -0.00451 1.44938 A58 2.04283 -0.00022 0.00000 -0.00848 -0.00835 2.03448 A59 1.71556 0.00007 0.00000 -0.00594 -0.00594 1.70962 A60 2.16803 -0.00008 0.00000 -0.01098 -0.01109 2.15694 A61 1.46898 0.00000 0.00000 -0.01252 -0.01241 1.45657 A62 2.07190 0.00028 0.00000 0.00793 0.00793 2.07983 A63 0.82115 -0.00021 0.00000 -0.00732 -0.00729 0.81386 A64 1.42034 0.00016 0.00000 0.01951 0.01945 1.43979 A65 2.16236 0.00003 0.00000 0.01045 0.01046 2.17282 A66 2.10429 0.00019 0.00000 -0.00223 -0.00240 2.10189 A67 1.43049 0.00008 0.00000 0.00894 0.00893 1.43941 A68 1.60648 0.00021 0.00000 0.01987 0.01979 1.62627 A69 1.40483 0.00007 0.00000 0.01960 0.01958 1.42441 A70 2.03313 0.00016 0.00000 0.00240 0.00258 2.03571 A71 1.42979 0.00053 0.00000 0.01339 0.01347 1.44326 A72 1.70364 0.00010 0.00000 0.00300 0.00300 1.70664 A73 2.13811 0.00041 0.00000 0.01115 0.01111 2.14922 A74 2.08026 -0.00046 0.00000 -0.00212 -0.00213 2.07813 A75 0.80434 -0.00005 0.00000 0.00337 0.00338 0.80772 A76 2.19926 -0.00025 0.00000 -0.01910 -0.01916 2.18011 A77 1.48700 -0.00012 0.00000 -0.02470 -0.02474 1.46226 A78 3.63235 0.00052 0.00000 -0.01636 -0.01638 3.61597 A79 3.36706 -0.00002 0.00000 0.01652 0.01634 3.38340 D1 -3.03966 0.00043 0.00000 0.03497 0.03480 -3.00486 D2 0.13117 0.00017 0.00000 0.01586 0.01580 0.14697 D3 -2.79874 -0.00006 0.00000 -0.03324 -0.03319 -2.83193 D4 -0.08417 0.00007 0.00000 -0.00446 -0.00439 -0.08856 D5 1.86500 -0.00012 0.00000 -0.02079 -0.02086 1.84414 D6 2.26365 -0.00014 0.00000 -0.03042 -0.03034 2.23331 D7 0.78881 -0.00023 0.00000 -0.01558 -0.01554 0.77327 D8 0.37534 -0.00034 0.00000 -0.05419 -0.05421 0.32113 D9 3.08991 -0.00021 0.00000 -0.02541 -0.02540 3.06450 D10 -1.24411 -0.00040 0.00000 -0.04174 -0.04187 -1.28598 D11 -0.84545 -0.00043 0.00000 -0.05137 -0.05136 -0.89681 D12 -2.32030 -0.00051 0.00000 -0.03653 -0.03655 -2.35685 D13 3.00971 0.00002 0.00000 -0.00493 -0.00478 3.00493 D14 -0.12574 -0.00038 0.00000 -0.02060 -0.02058 -0.14632 D15 0.06867 0.00054 0.00000 0.01773 0.01786 0.08653 D16 2.83358 0.00026 0.00000 0.01509 0.01521 2.84879 D17 -0.76233 0.00026 0.00000 0.00071 0.00075 -0.76158 D18 -1.82540 0.00002 0.00000 -0.00218 -0.00202 -1.82742 D19 -2.19623 0.00000 0.00000 -0.01023 -0.01015 -2.20638 D20 -3.06597 0.00010 0.00000 -0.00002 0.00003 -3.06594 D21 -0.30107 -0.00019 0.00000 -0.00266 -0.00262 -0.30368 D22 2.38621 -0.00018 0.00000 -0.01704 -0.01708 2.36914 D23 1.32314 -0.00043 0.00000 -0.01993 -0.01985 1.30330 D24 0.95231 -0.00045 0.00000 -0.02798 -0.02798 0.92434 D25 0.06283 -0.00035 0.00000 -0.03159 -0.03162 0.03121 D26 2.10942 -0.00027 0.00000 -0.03206 -0.03208 2.07733 D27 -2.11517 -0.00019 0.00000 -0.03015 -0.03019 -2.14536 D28 -1.98177 -0.00034 0.00000 -0.03349 -0.03349 -2.01526 D29 0.06482 -0.00026 0.00000 -0.03396 -0.03396 0.03086 D30 2.12341 -0.00017 0.00000 -0.03205 -0.03206 2.09135 D31 2.22801 -0.00026 0.00000 -0.02544 -0.02542 2.20259 D32 -2.00858 -0.00018 0.00000 -0.02591 -0.02589 -2.03448 D33 0.05001 -0.00010 0.00000 -0.02400 -0.02400 0.02601 D34 1.01945 0.00014 0.00000 0.01079 0.01078 1.03023 D35 3.08993 0.00012 0.00000 0.00848 0.00847 3.09840 D36 -1.16568 -0.00002 0.00000 0.00642 0.00645 -1.15923 D37 0.52206 0.00057 0.00000 0.02138 0.02136 0.54342 D38 -0.79786 -0.00005 0.00000 -0.00110 -0.00113 -0.79899 D39 -1.22466 0.00030 0.00000 0.00613 0.00619 -1.21846 D40 -1.61189 0.00001 0.00000 -0.00295 -0.00300 -1.61489 D41 -3.00343 0.00016 0.00000 0.01549 0.01548 -2.98795 D42 2.69446 0.00066 0.00000 0.02520 0.02518 2.71963 D43 1.37454 0.00003 0.00000 0.00271 0.00268 1.37723 D44 0.94774 0.00039 0.00000 0.00995 0.01001 0.95775 D45 0.56051 0.00010 0.00000 0.00087 0.00082 0.56133 D46 -0.83103 0.00025 0.00000 0.01931 0.01930 -0.81174 D47 -1.56897 0.00059 0.00000 0.02847 0.02846 -1.54051 D48 -2.88889 -0.00003 0.00000 0.00599 0.00597 -2.88291 D49 2.96750 0.00032 0.00000 0.01323 0.01330 2.98080 D50 2.58026 0.00003 0.00000 0.00414 0.00411 2.58437 D51 1.18872 0.00018 0.00000 0.02258 0.02258 1.21131 D52 -0.60479 -0.00013 0.00000 0.02022 0.02023 -0.58457 D53 1.18993 -0.00012 0.00000 0.00464 0.00458 1.19450 D54 1.60569 -0.00022 0.00000 -0.00393 -0.00393 1.60175 D55 0.78002 -0.00001 0.00000 0.00195 0.00199 0.78201 D56 2.95791 0.00005 0.00000 0.00971 0.00977 2.96768 D57 -2.78354 -0.00008 0.00000 0.01822 0.01822 -2.76532 D58 -0.98882 -0.00008 0.00000 0.00264 0.00257 -0.98625 D59 -0.57306 -0.00018 0.00000 -0.00594 -0.00594 -0.57900 D60 -1.39872 0.00003 0.00000 -0.00005 -0.00002 -1.39874 D61 0.77916 0.00009 0.00000 0.00771 0.00776 0.78693 D62 1.47823 -0.00018 0.00000 0.01766 0.01766 1.49589 D63 -3.01024 -0.00017 0.00000 0.00208 0.00201 -3.00823 D64 -2.59447 -0.00027 0.00000 -0.00649 -0.00650 -2.60098 D65 2.86305 -0.00006 0.00000 -0.00061 -0.00058 2.86247 D66 -1.24225 0.00000 0.00000 0.00715 0.00720 -1.23505 D67 -2.00554 -0.00007 0.00000 -0.00279 -0.00299 -2.00853 D68 1.85966 -0.00036 0.00000 -0.03030 -0.03021 1.82946 D69 -0.42567 -0.00016 0.00000 -0.00480 -0.00479 -0.43046 D70 -0.69567 -0.00014 0.00000 -0.00221 -0.00221 -0.69789 D71 0.75814 0.00001 0.00000 -0.00168 -0.00171 0.75643 D72 0.01427 -0.00011 0.00000 -0.01150 -0.01148 0.00279 D73 -2.89507 0.00006 0.00000 0.00582 0.00583 -2.88924 D74 2.90455 -0.00018 0.00000 -0.01224 -0.01223 2.89233 D75 -0.00479 -0.00001 0.00000 0.00508 0.00509 0.00029 D76 -2.77800 0.00006 0.00000 -0.01172 -0.01174 -2.78973 D77 1.73799 0.00014 0.00000 0.00935 0.00942 1.74741 D78 1.67293 0.00015 0.00000 0.02084 0.02065 1.69358 D79 2.12897 -0.00013 0.00000 0.00186 0.00197 2.13094 D80 -0.06447 -0.00024 0.00000 -0.00498 -0.00492 -0.06939 D81 0.61586 0.00017 0.00000 -0.01057 -0.01058 0.60528 D82 -1.15133 0.00025 0.00000 0.01050 0.01057 -1.14076 D83 -1.21640 0.00026 0.00000 0.02199 0.02181 -1.19459 D84 -0.76036 -0.00002 0.00000 0.00301 0.00313 -0.75723 D85 -2.95379 -0.00013 0.00000 -0.00382 -0.00377 -2.95756 D86 -0.58280 -0.00036 0.00000 -0.01046 -0.01044 -0.59324 D87 0.73750 0.00001 0.00000 0.00957 0.00952 0.74702 D88 1.10902 -0.00002 0.00000 0.01436 0.01424 1.12326 D89 1.13737 0.00015 0.00000 0.02256 0.02268 1.16005 D90 2.95289 -0.00008 0.00000 -0.00538 -0.00543 2.94746 D91 2.79186 -0.00017 0.00000 0.00732 0.00736 2.79921 D92 -2.17103 0.00021 0.00000 0.02734 0.02732 -2.14371 D93 -1.79951 0.00018 0.00000 0.03213 0.03204 -1.76747 D94 -1.77115 0.00035 0.00000 0.04034 0.04047 -1.73068 D95 0.04436 0.00012 0.00000 0.01239 0.01236 0.05673 D96 0.00874 -0.00031 0.00000 -0.00755 -0.00755 0.00119 D97 -2.72405 -0.00019 0.00000 -0.00732 -0.00734 -2.73138 D98 1.70234 0.00036 0.00000 0.02200 0.02244 1.72478 D99 -2.63056 -0.00022 0.00000 -0.01409 -0.01376 -2.64432 D100 0.91983 -0.00010 0.00000 -0.01386 -0.01354 0.90629 D101 -0.93696 0.00045 0.00000 0.01546 0.01623 -0.92073 D102 2.68990 -0.00023 0.00000 0.02137 0.02157 2.71147 D103 -0.04289 -0.00011 0.00000 0.02160 0.02178 -0.02110 D104 -1.89968 0.00044 0.00000 0.05092 0.05156 -1.84813 D105 -1.76354 -0.00005 0.00000 0.01060 0.01020 -1.75333 D106 1.78686 0.00007 0.00000 0.01084 0.01042 1.79728 D107 -0.06994 0.00062 0.00000 0.04016 0.04020 -0.02974 D108 -3.03544 0.00056 0.00000 -0.01572 -0.01570 -3.05113 D109 -0.92069 0.00039 0.00000 -0.01640 -0.01637 -0.93705 D110 -0.38557 0.00001 0.00000 0.00001 -0.00001 -0.38559 D111 1.72918 -0.00015 0.00000 -0.00068 -0.00069 1.72849 D112 -1.12828 0.00011 0.00000 -0.00093 -0.00103 -1.12930 D113 0.98647 -0.00006 0.00000 -0.00162 -0.00170 0.98477 D114 2.64194 0.00022 0.00000 -0.01725 -0.01722 2.62472 D115 0.50215 0.00018 0.00000 -0.00916 -0.00919 0.49296 D116 -2.16622 0.00024 0.00000 0.00129 0.00126 -2.16495 D117 -1.59895 0.00043 0.00000 -0.01165 -0.01156 -1.61050 D118 -0.49378 0.00003 0.00000 0.00209 0.00209 -0.49170 D119 -2.63358 -0.00001 0.00000 0.01018 0.01012 -2.62346 D120 0.98124 0.00005 0.00000 0.02063 0.02058 1.00182 D121 1.54851 0.00024 0.00000 0.00769 0.00776 1.55627 D122 -0.02840 -0.00005 0.00000 -0.00671 -0.00671 -0.03511 D123 -2.16819 -0.00009 0.00000 0.00139 0.00133 -2.16687 D124 1.44663 -0.00002 0.00000 0.01184 0.01178 1.45841 D125 2.01390 0.00016 0.00000 -0.00110 -0.00104 2.01286 D126 1.15417 -0.00013 0.00000 -0.00439 -0.00436 1.14981 D127 -0.98563 -0.00017 0.00000 0.00370 0.00367 -0.98196 D128 2.62920 -0.00011 0.00000 0.01415 0.01413 2.64332 D129 -3.08672 0.00008 0.00000 0.00121 0.00130 -3.08541 D130 1.17536 -0.00026 0.00000 -0.00836 -0.00822 1.16714 D131 -0.96444 -0.00030 0.00000 -0.00027 -0.00019 -0.96463 D132 2.65038 -0.00024 0.00000 0.01018 0.01027 2.66065 D133 -3.06553 -0.00005 0.00000 -0.00276 -0.00255 -3.06808 D134 -2.58032 -0.00018 0.00000 -0.01651 -0.01649 -2.59681 D135 -0.46983 -0.00037 0.00000 -0.00912 -0.00914 -0.47897 D136 2.15101 -0.00018 0.00000 0.00487 0.00481 2.15582 D137 1.63977 -0.00001 0.00000 -0.00540 -0.00538 1.63439 D138 0.09400 0.00000 0.00000 -0.02826 -0.02820 0.06580 D139 2.20449 -0.00019 0.00000 -0.02088 -0.02085 2.18364 D140 -1.45785 -0.00001 0.00000 -0.00688 -0.00690 -1.46476 D141 -1.96909 0.00017 0.00000 -0.01715 -0.01709 -1.98619 D142 -1.14263 0.00024 0.00000 0.00098 0.00095 -1.14168 D143 0.96786 0.00005 0.00000 0.00836 0.00830 0.97616 D144 -2.69448 0.00023 0.00000 0.02236 0.02225 -2.67224 D145 3.07746 0.00041 0.00000 0.01209 0.01206 3.08952 D146 -1.16182 0.00022 0.00000 0.00087 0.00081 -1.16102 D147 0.94866 0.00003 0.00000 0.00825 0.00816 0.95682 D148 -2.71368 0.00021 0.00000 0.02224 0.02211 -2.69157 D149 3.05827 0.00039 0.00000 0.01198 0.01192 3.07018 D150 3.09588 -0.00029 0.00000 -0.01600 -0.01598 3.07989 D151 0.98038 -0.00054 0.00000 -0.01764 -0.01762 0.96276 D152 1.14225 -0.00017 0.00000 -0.00488 -0.00476 1.13749 D153 -0.97325 -0.00042 0.00000 -0.00652 -0.00639 -0.97965 Item Value Threshold Converged? Maximum Force 0.020488 0.000450 NO RMS Force 0.001342 0.000300 NO Maximum Displacement 0.092636 0.001800 NO RMS Displacement 0.013967 0.001200 NO Predicted change in Energy=-7.029436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783192 -0.467730 2.818359 2 6 0 1.918060 1.820334 2.920321 3 8 0 1.364001 0.676234 3.495087 4 8 0 1.593634 2.920352 3.245934 5 8 0 1.333931 -1.546406 3.043059 6 6 0 5.672559 1.270470 2.216820 7 6 0 5.588616 -0.284642 2.133979 8 1 0 5.538305 1.719045 1.242231 9 1 0 6.664456 1.549940 2.556267 10 1 0 5.443631 -0.612775 1.113398 11 1 0 6.533099 -0.702422 2.466465 12 6 0 4.230893 -0.252486 4.236399 13 1 0 3.730600 -0.799928 5.010688 14 6 0 4.318747 1.138121 4.323305 15 1 0 3.886908 1.642575 5.165103 16 6 0 2.829420 -0.022475 1.867270 17 1 0 3.108689 -0.640819 1.046852 18 6 0 2.907279 1.343991 1.929338 19 1 0 3.276134 1.997164 1.172433 20 6 0 4.513369 -0.858646 3.038717 21 1 0 4.285647 -1.900982 2.912913 22 6 0 4.683367 1.850499 3.210888 23 1 0 4.578813 2.919787 3.218331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294302 0.000000 3 O 1.393677 1.395099 0.000000 4 O 3.420212 1.192189 2.269553 0.000000 5 O 1.189902 3.419241 2.268339 4.478898 0.000000 6 C 4.302367 3.859214 4.533294 4.518719 5.238430 7 C 3.870807 4.303747 4.541285 5.241022 4.529991 8 H 4.622449 3.991544 4.856709 4.584582 5.619867 9 H 5.288329 4.768011 5.453400 5.297821 6.183755 10 H 4.040637 4.649155 4.896669 5.643862 4.635180 11 H 4.768702 5.279097 5.447781 6.174979 5.298689 12 C 2.836971 3.373105 3.103406 4.243000 3.389790 13 H 2.951111 3.810605 3.174412 4.639123 3.189485 14 C 3.357478 2.863054 3.103193 3.429769 4.213649 15 H 3.792916 2.991155 3.176134 3.251927 4.603299 16 C 1.482368 2.309858 2.299007 3.476797 2.437485 17 H 2.219266 3.314326 3.282136 4.451212 2.820407 18 C 2.310035 1.479022 2.297645 2.438032 3.474218 19 H 3.318682 2.220529 3.285701 2.825330 4.452896 20 C 2.766810 3.731833 3.533078 4.780022 3.252976 21 H 2.885382 4.410636 3.939159 5.532006 2.975783 22 C 3.733534 2.780695 3.532401 3.269902 4.773453 23 H 4.410299 2.894341 3.930030 2.985306 5.523301 6 7 8 9 10 6 C 0.000000 7 C 1.559577 0.000000 8 H 1.081235 2.193742 0.000000 9 H 1.084983 2.168283 1.738823 0.000000 10 H 2.194666 1.081794 2.337294 2.872216 0.000000 11 H 2.166830 1.084958 2.889960 2.257976 1.739474 12 C 2.911442 2.502921 3.815927 3.463209 3.369522 13 H 3.982894 3.463119 4.879988 4.489273 4.261264 14 C 2.507509 2.903441 3.364195 2.965531 3.825507 15 H 3.466898 3.974630 4.256981 3.811743 4.891452 16 C 3.142822 2.784426 3.280491 4.201751 2.784039 17 H 3.405185 2.731071 3.392663 4.440861 2.336059 18 C 2.781155 3.143865 2.745010 3.814687 3.305718 19 H 2.713243 3.388035 2.280272 3.687239 3.393127 20 C 2.559760 1.517956 3.304898 3.265153 2.152370 21 H 3.530747 2.217436 4.179106 4.206518 2.497731 22 C 1.517599 2.556958 2.150304 2.107980 3.323430 23 H 2.218006 3.530422 2.503473 2.581612 4.202100 11 12 13 14 15 11 H 0.000000 12 C 2.938581 0.000000 13 H 3.786366 1.072151 0.000000 14 C 3.426194 1.396087 2.138795 0.000000 15 H 4.447918 2.138240 2.452365 1.072186 0.000000 16 C 3.812951 2.762209 3.361195 3.097933 3.842704 17 H 3.707517 3.403433 4.015481 3.919696 4.772788 18 C 4.197961 3.102131 3.843040 2.786701 3.393965 19 H 4.423811 3.919232 4.771003 3.428264 4.054651 20 C 2.105039 1.371737 2.122461 2.382251 3.342166 21 H 2.585904 2.114746 2.433321 3.350589 4.217599 22 C 3.239302 2.383055 3.342425 1.370366 2.120504 23 H 4.183890 3.349750 4.215244 2.112566 2.428976 16 17 18 19 20 16 C 0.000000 17 H 1.064625 0.000000 18 C 1.370089 2.181472 0.000000 19 H 2.182040 2.646273 1.065643 0.000000 20 C 2.215209 2.447060 2.943103 3.628970 0.000000 21 H 2.596681 2.540753 3.660214 4.386790 1.074313 22 C 2.958118 3.656409 2.247978 2.481353 2.719928 23 H 3.680033 4.422047 2.634133 2.594976 3.783266 21 22 23 21 H 0.000000 22 C 3.784254 0.000000 23 H 4.839322 1.074413 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 -1.455394 -1.145875 -0.219910 2 6 0 -1.458533 1.148422 -0.223381 3 8 0 -2.004526 0.000527 0.351537 4 8 0 -1.875055 2.240636 0.010914 5 8 0 -1.864974 -2.238250 0.014247 6 6 0 2.373008 0.794285 -0.519035 7 6 0 2.384201 -0.765218 -0.529361 8 1 0 2.314939 1.188837 -1.524035 9 1 0 3.307807 1.148306 -0.097124 10 1 0 2.363177 -1.147898 -1.540989 11 1 0 3.311206 -1.109624 -0.083065 12 6 0 0.818049 -0.718717 1.422465 13 1 0 0.271947 -1.259286 2.170172 14 6 0 0.819427 0.677176 1.445722 15 1 0 0.276169 1.192702 2.212981 16 6 0 -0.343272 -0.682382 -1.083491 17 1 0 0.052564 -1.319691 -1.838857 18 6 0 -0.347934 0.687699 -1.084664 19 1 0 0.059992 1.326567 -1.833690 20 6 0 1.255141 -1.360964 0.291920 21 1 0 1.099574 -2.419800 0.198042 22 6 0 1.256382 1.358540 0.339958 23 1 0 1.092607 2.418795 0.281647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369386 0.8939797 0.6720427 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5574234387 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610300873 A.U. after 14 cycles Convg = 0.6020D-08 -V/T = 2.0019 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 0.001229858 0.003168050 -0.000663878 2 6 -0.000117475 0.000688533 0.000845265 3 8 0.000076394 -0.000207042 -0.000094564 4 8 0.000215778 -0.000621853 -0.000346566 5 8 -0.001258576 -0.002991874 0.000631213 6 6 -0.000266093 0.000007388 0.000224729 7 6 -0.000017218 -0.000254542 -0.000048432 8 1 0.000320193 0.000207937 -0.000149565 9 1 -0.000029497 -0.000031883 0.000117542 10 1 -0.000100021 0.000095861 -0.000031690 11 1 -0.000064943 -0.000188340 -0.000087756 12 6 0.000157098 0.000024435 -0.000400744 13 1 0.000102042 -0.000049169 0.000052177 14 6 -0.000019479 -0.000002674 -0.000130927 15 1 0.000005269 0.000022664 -0.000008333 16 6 -0.000572383 0.000148357 -0.000114985 17 1 0.000412553 -0.000358069 -0.000440333 18 6 0.000582696 0.000450538 -0.000360367 19 1 -0.000158939 -0.000051780 0.000755268 20 6 0.000121782 -0.000297314 0.000761261 21 1 0.000043319 0.000165691 0.000134281 22 6 -0.000629583 0.000367610 -0.000333478 23 1 -0.000032773 -0.000292525 -0.000310118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003168050 RMS 0.000649172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003306595 RMS 0.000222486 Search for a saddle point. Step number 47 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 17 18 22 23 24 26 27 28 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02836 0.00035 0.00084 0.00603 0.00759 Eigenvalues --- 0.00850 0.00915 0.01110 0.01130 0.01236 Eigenvalues --- 0.01358 0.01419 0.01593 0.02058 0.02198 Eigenvalues --- 0.02306 0.02432 0.02622 0.02949 0.03015 Eigenvalues --- 0.03123 0.03337 0.03399 0.03739 0.03898 Eigenvalues --- 0.03995 0.04375 0.04643 0.05471 0.06035 Eigenvalues --- 0.07126 0.08257 0.09420 0.09904 0.11612 Eigenvalues --- 0.12241 0.13106 0.13733 0.13934 0.17529 Eigenvalues --- 0.19299 0.20089 0.22157 0.25145 0.25453 Eigenvalues --- 0.26897 0.27694 0.28247 0.28700 0.29072 Eigenvalues --- 0.30295 0.30566 0.33533 0.36934 0.38317 Eigenvalues --- 0.39631 0.40424 0.40494 0.40612 0.40799 Eigenvalues --- 0.53035 0.65282 0.74265 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 0.34979 0.33577 0.23842 0.23838 0.22934 R24 R25 R30 D97 R17 1 0.22848 0.20680 0.17972 -0.12169 -0.11884 RFO step: Lambda0=7.245391787D-12 Lambda=-5.64216067D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.02522735 RMS(Int)= 0.00052135 Iteration 2 RMS(Cart)= 0.00049793 RMS(Int)= 0.00033007 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00033007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63367 -0.00012 0.00000 -0.00055 -0.00035 2.63332 R2 2.24859 0.00331 0.00000 0.01668 0.01668 2.26527 R3 2.80127 -0.00006 0.00000 -0.00962 -0.00969 2.79158 R4 2.63636 0.00002 0.00000 -0.00595 -0.00574 2.63062 R5 2.25291 -0.00073 0.00000 -0.00481 -0.00481 2.24811 R6 2.79495 0.00019 0.00000 0.01175 0.01167 2.80661 R7 2.94717 0.00025 0.00000 0.00359 0.00389 2.95106 R8 2.04324 0.00016 0.00000 0.00300 0.00403 2.04727 R9 2.05032 0.00000 0.00000 -0.00003 -0.00003 2.05029 R10 2.86785 -0.00006 0.00000 -0.00149 -0.00087 2.86697 R11 2.04429 0.00001 0.00000 -0.00057 -0.00057 2.04373 R12 2.05027 -0.00001 0.00000 0.00009 0.00009 2.05037 R13 2.86852 -0.00012 0.00000 -0.00178 -0.00139 2.86713 R14 6.19923 0.00009 0.00000 0.06685 0.06623 6.26546 R15 2.02607 0.00002 0.00000 0.00030 0.00030 2.02637 R16 2.63822 0.00010 0.00000 -0.00048 -0.00015 2.63808 R17 2.59221 -0.00029 0.00000 -0.00516 -0.00499 2.58722 R18 2.02614 0.00000 0.00000 0.00002 0.00002 2.02616 R19 2.58962 -0.00011 0.00000 0.00260 0.00275 2.59237 R20 2.01185 0.00046 0.00000 0.00548 0.00545 2.01730 R21 2.58909 0.00013 0.00000 0.00291 0.00345 2.59255 R22 4.18614 0.00007 0.00000 0.08759 0.08738 4.27352 R23 4.90702 0.00002 0.00000 0.10224 0.10240 5.00941 R24 5.59003 -0.00004 0.00000 -0.04579 -0.04664 5.54340 R25 4.62427 0.00021 0.00000 0.07248 0.07318 4.69745 R26 2.01377 -0.00037 0.00000 -0.00422 -0.00434 2.00944 R27 5.56166 0.00012 0.00000 0.04431 0.04332 5.60498 R28 4.24806 -0.00022 0.00000 -0.09909 -0.09945 4.14862 R29 4.97779 -0.00028 0.00000 -0.11629 -0.11609 4.86170 R30 4.68908 -0.00036 0.00000 -0.09933 -0.09892 4.59016 R31 2.03016 -0.00017 0.00000 -0.00248 -0.00245 2.02771 R32 2.03035 -0.00016 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-0.01215 -0.01219 -1.15387 D143 0.97616 -0.00003 0.00000 0.00546 0.00541 0.98157 D144 -2.67224 0.00006 0.00000 0.03642 0.03623 -2.63601 D145 3.08952 -0.00001 0.00000 -0.00336 -0.00346 3.08606 D146 -1.16102 -0.00003 0.00000 -0.00892 -0.00903 -1.17005 D147 0.95682 -0.00001 0.00000 0.00868 0.00857 0.96540 D148 -2.69157 0.00007 0.00000 0.03965 0.03939 -2.65218 D149 3.07018 0.00001 0.00000 -0.00013 -0.00030 3.06989 D150 3.07989 -0.00011 0.00000 -0.04280 -0.04287 3.03703 D151 0.96276 -0.00002 0.00000 -0.03531 -0.03539 0.92736 D152 1.13749 -0.00003 0.00000 -0.01238 -0.01215 1.12534 D153 -0.97965 0.00006 0.00000 -0.00488 -0.00467 -0.98432 Item Value Threshold Converged? Maximum Force 0.003307 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.124578 0.001800 NO RMS Displacement 0.025224 0.001200 NO Predicted change in Energy=-3.392050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.786375 -0.475363 2.786315 2 6 0 1.924443 1.806032 2.957411 3 8 0 1.371745 0.648503 3.498233 4 8 0 1.608421 2.896791 3.311858 5 8 0 1.327750 -1.565057 2.984250 6 6 0 5.677165 1.257252 2.221452 7 6 0 5.576295 -0.298412 2.129567 8 1 0 5.595840 1.710960 1.241034 9 1 0 6.656653 1.521063 2.606364 10 1 0 5.389023 -0.614906 1.112518 11 1 0 6.527076 -0.732551 2.420737 12 6 0 4.239155 -0.231254 4.248456 13 1 0 3.751707 -0.768301 5.038279 14 6 0 4.306341 1.161926 4.306581 15 1 0 3.863757 1.677797 5.135801 16 6 0 2.827104 -0.009349 1.847195 17 1 0 3.133845 -0.617704 1.025376 18 6 0 2.913560 1.356352 1.944870 19 1 0 3.261468 2.030026 1.199329 20 6 0 4.527531 -0.863749 3.068957 21 1 0 4.302042 -1.907592 2.964483 22 6 0 4.661092 1.854452 3.176780 23 1 0 4.554961 2.922285 3.158310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291964 0.000000 3 O 1.393492 1.392063 0.000000 4 O 3.417497 1.189646 2.268381 0.000000 5 O 1.198727 3.423595 2.272874 4.482654 0.000000 6 C 4.296425 3.863382 4.531820 4.520150 5.240677 7 C 3.850470 4.295350 4.521961 5.229833 4.514975 8 H 4.656171 4.053905 4.905787 4.646937 5.655765 9 H 5.266659 4.753761 5.430197 5.279677 6.169614 10 H 3.974939 4.611712 4.840078 5.609105 4.571663 11 H 4.761726 5.283621 5.444791 6.177328 5.295621 12 C 2.865933 3.342937 3.091739 4.193166 3.442895 13 H 3.003278 3.781018 3.169116 4.583350 3.275579 14 C 3.367811 2.812218 3.086889 3.358273 4.249353 15 H 3.804168 2.919377 3.154552 3.146307 4.645062 16 C 1.477238 2.311489 2.297121 3.475065 2.441554 17 H 2.221901 3.327147 3.289878 4.461681 2.827834 18 C 2.309492 1.485195 2.300256 2.438237 3.482776 19 H 3.312310 2.220059 3.280948 2.818976 4.455315 20 C 2.782924 3.730448 3.525644 4.766746 3.276829 21 H 2.900276 4.409538 3.924939 5.518909 2.994016 22 C 3.720820 2.745854 3.518160 3.228547 4.779255 23 H 4.398575 2.864613 3.926640 2.950648 5.530047 6 7 8 9 10 6 C 0.000000 7 C 1.561636 0.000000 8 H 1.083368 2.197146 0.000000 9 H 1.084965 2.169101 1.739399 0.000000 10 H 2.194934 1.081493 2.338577 2.898417 0.000000 11 H 2.172873 1.085008 2.868736 2.264955 1.737942 12 C 2.896941 2.506420 3.828495 3.407547 3.362066 13 H 3.967968 3.465620 4.895573 4.426523 4.256282 14 C 2.497200 2.912861 3.370731 2.922958 3.812004 15 H 3.458140 3.984423 4.262678 3.771324 4.875421 16 C 3.141209 2.778730 3.315538 4.193321 2.733108 17 H 3.378541 2.699397 3.395675 4.414071 2.256863 18 C 2.779178 3.140464 2.795668 3.804661 3.272092 19 H 2.734503 3.412533 2.356445 3.710265 3.395539 20 C 2.557062 1.517222 3.333423 3.230244 2.152148 21 H 3.529773 2.215912 4.211664 4.174700 2.506460 22 C 1.517137 2.563021 2.154404 2.102091 3.299817 23 H 2.215712 3.531901 2.495333 2.585570 4.170449 11 12 13 14 15 11 H 0.000000 12 C 2.970932 0.000000 13 H 3.815164 1.072309 0.000000 14 C 3.475215 1.396010 2.137470 0.000000 15 H 4.502735 2.138407 2.450604 1.072198 0.000000 16 C 3.813366 2.794492 3.407920 3.099775 3.838755 17 H 3.670728 3.429183 4.062982 3.912562 4.764209 18 C 4.200888 3.095836 3.845233 2.748694 3.344882 19 H 4.448355 3.920004 4.775825 3.391220 3.997827 20 C 2.106082 1.369098 2.118784 2.384114 3.342439 21 H 2.574327 2.112498 2.429296 3.350103 4.214466 22 C 3.278122 2.382581 3.342304 1.371821 2.122431 23 H 4.217947 3.351561 4.218995 2.116412 2.436592 16 17 18 19 20 16 C 0.000000 17 H 1.067508 0.000000 18 C 1.371916 2.188811 0.000000 19 H 2.183449 2.656505 1.063348 0.000000 20 C 2.261449 2.485784 2.966027 3.670470 0.000000 21 H 2.650868 2.605500 3.690640 4.438851 1.073018 22 C 2.933439 3.615603 2.195353 2.429009 2.723616 23 H 3.646778 4.370412 2.572699 2.511346 3.787187 21 22 23 21 H 0.000000 22 C 3.785098 0.000000 23 H 4.840377 1.073253 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 -1.457547 -1.145942 -0.226197 2 6 0 -1.447297 1.145985 -0.218052 3 8 0 -1.997604 0.001288 0.351747 4 8 0 -1.850420 2.240119 0.017790 5 8 0 -1.881773 -2.242415 0.007744 6 6 0 2.383738 0.754822 -0.527695 7 6 0 2.367477 -0.806622 -0.509343 8 1 0 2.383847 1.131965 -1.543297 9 1 0 3.303850 1.099410 -0.067477 10 1 0 2.302975 -1.205013 -1.512714 11 1 0 3.302229 -1.165419 -0.091318 12 6 0 0.814322 -0.662172 1.452539 13 1 0 0.273135 -1.167490 2.228179 14 6 0 0.808416 0.733171 1.409804 15 1 0 0.257367 1.281753 2.148053 16 6 0 -0.347738 -0.691379 -1.088710 17 1 0 0.072013 -1.339067 -1.826194 18 6 0 -0.337326 0.680497 -1.088159 19 1 0 0.054086 1.317315 -1.844445 20 6 0 1.254404 -1.360526 0.360267 21 1 0 1.091215 -2.420061 0.314206 22 6 0 1.245926 1.361633 0.271598 23 1 0 1.091413 2.417872 0.160446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360713 0.8978383 0.6737385 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0540139519 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610040647 A.U. after 13 cycles Convg = 0.5554D-08 -V/T = 2.0019 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 -0.004358286 -0.012204676 0.001977196 2 6 0.001036518 -0.002967954 -0.003293512 3 8 -0.000310447 0.000460924 0.000478462 4 8 -0.001126067 0.003215439 0.001436360 5 8 0.004676433 0.011067848 -0.002025379 6 6 0.001161815 0.000011376 -0.001506975 7 6 -0.000039294 0.000812482 0.000191177 8 1 -0.000389404 -0.000630937 0.000831462 9 1 0.000127106 -0.000096876 -0.000135535 10 1 0.000182047 -0.000292373 0.000158944 11 1 0.000350512 0.000675822 0.000114299 12 6 -0.000309861 0.000082484 0.001222555 13 1 -0.000140972 0.000091540 -0.000106997 14 6 0.000059475 -0.000082889 0.000652271 15 1 0.000194958 -0.000056106 0.000132550 16 6 0.001460632 -0.000410376 -0.000442406 17 1 -0.001458132 0.001460912 0.001619681 18 6 -0.001705994 -0.002204648 0.001324697 19 1 0.000752557 0.000854401 -0.001417214 20 6 -0.000386973 0.001423836 -0.001929071 21 1 -0.000498306 -0.000572828 -0.000166387 22 6 0.000720416 -0.001192087 0.000269703 23 1 0.000001266 0.000554686 0.000614119 ------------------------------------------------------------------- Cartesian Forces: Max 0.012204676 RMS 0.002393073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012184744 RMS 0.000825712 Search for a saddle point. Step number 48 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 18 22 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02843 0.00071 0.00239 0.00618 0.00753 Eigenvalues --- 0.00843 0.00908 0.01079 0.01108 0.01231 Eigenvalues --- 0.01358 0.01412 0.01594 0.02055 0.02188 Eigenvalues --- 0.02294 0.02433 0.02603 0.02957 0.03012 Eigenvalues --- 0.03134 0.03339 0.03403 0.03747 0.03896 Eigenvalues --- 0.04005 0.04371 0.04674 0.05490 0.06059 Eigenvalues --- 0.07129 0.08264 0.09447 0.09892 0.11594 Eigenvalues --- 0.12236 0.13162 0.13768 0.13941 0.17564 Eigenvalues --- 0.19212 0.20105 0.22217 0.25199 0.25551 Eigenvalues --- 0.26996 0.27736 0.28338 0.28652 0.29050 Eigenvalues --- 0.30162 0.30644 0.33467 0.36860 0.38424 Eigenvalues --- 0.39631 0.40424 0.40494 0.40613 0.40794 Eigenvalues --- 0.53065 0.65720 0.74905 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R24 1 0.35186 0.33368 0.23995 0.23686 0.22965 R27 R25 R30 D97 R17 1 0.22928 0.20725 0.18248 -0.12342 -0.11896 RFO step: Lambda0=2.332954873D-06 Lambda=-6.13068637D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01262107 RMS(Int)= 0.00012736 Iteration 2 RMS(Cart)= 0.00012305 RMS(Int)= 0.00008029 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63332 0.00049 0.00000 0.00283 0.00290 2.63621 R2 2.26527 -0.01218 0.00000 -0.01477 -0.01477 2.25050 R3 2.79158 0.00012 0.00000 0.00539 0.00537 2.79694 R4 2.63062 0.00027 0.00000 0.00360 0.00366 2.63427 R5 2.24811 0.00368 0.00000 0.00509 0.00509 2.25320 R6 2.80661 -0.00079 0.00000 -0.00789 -0.00792 2.79869 R7 2.95106 -0.00102 0.00000 -0.00351 -0.00345 2.94761 R8 2.04727 -0.00089 0.00000 -0.00384 -0.00360 2.04367 R9 2.05029 0.00004 0.00000 0.00003 0.00003 2.05031 R10 2.86697 0.00051 0.00000 0.00215 0.00229 2.86926 R11 2.04373 -0.00010 0.00000 0.00024 0.00024 2.04397 R12 2.05037 0.00007 0.00000 -0.00002 -0.00002 2.05035 R13 2.86713 0.00045 0.00000 0.00081 0.00090 2.86804 R14 6.26546 -0.00004 0.00000 -0.02520 -0.02533 6.24013 R15 2.02637 -0.00006 0.00000 -0.00021 -0.00021 2.02616 R16 2.63808 -0.00045 0.00000 0.00026 0.00034 2.63842 R17 2.58722 0.00081 0.00000 0.00246 0.00251 2.58973 R18 2.02616 0.00000 0.00000 -0.00002 -0.00002 2.02614 R19 2.59237 0.00054 0.00000 -0.00163 -0.00161 2.59076 R20 2.01730 -0.00187 0.00000 -0.00575 -0.00577 2.01152 R21 2.59255 -0.00042 0.00000 -0.00382 -0.00370 2.58885 R22 4.27352 -0.00015 0.00000 -0.04814 -0.04816 4.22536 R23 5.00941 -0.00007 0.00000 -0.05771 -0.05767 4.95175 R24 5.54340 0.00007 0.00000 0.02763 0.02742 5.57081 R25 4.69745 -0.00058 0.00000 -0.04253 -0.04235 4.65510 R26 2.00944 0.00115 0.00000 0.00390 0.00386 2.01330 R27 5.60498 -0.00053 0.00000 -0.02526 -0.02550 5.57948 R28 4.14862 0.00049 0.00000 0.05836 0.05827 4.20688 R29 4.86170 0.00058 0.00000 0.06509 0.06515 4.92685 R30 4.59016 0.00075 0.00000 0.05229 0.05237 4.64254 R31 2.02771 0.00068 0.00000 0.00201 0.00200 2.02971 R32 2.02815 0.00029 0.00000 0.00183 0.00183 2.02998 A1 2.13525 0.00018 0.00000 0.00296 0.00298 2.13822 A2 1.85458 -0.00031 0.00000 -0.00327 -0.00330 1.85128 A3 2.29332 0.00013 0.00000 0.00031 0.00033 2.29365 A4 2.14264 -0.00048 0.00000 -0.00367 -0.00364 2.13899 A5 1.85201 0.00011 0.00000 0.00040 0.00035 1.85236 A6 2.28849 0.00037 0.00000 0.00326 0.00329 2.29178 A7 1.93265 -0.00018 0.00000 -0.00061 -0.00056 1.93210 A8 1.93810 0.00008 0.00000 0.00051 0.00052 1.93861 A9 1.89801 0.00000 0.00000 0.00017 0.00027 1.89829 A10 1.96700 -0.00027 0.00000 -0.00388 -0.00409 1.96292 A11 1.86188 0.00000 0.00000 0.00207 0.00202 1.86390 A12 1.93342 0.00002 0.00000 -0.00156 -0.00145 1.93197 A13 1.86034 0.00020 0.00000 0.00317 0.00321 1.86355 A14 1.93697 0.00005 0.00000 0.00161 0.00158 1.93855 A15 1.90308 -0.00043 0.00000 -0.00491 -0.00482 1.89826 A16 1.95995 0.00026 0.00000 0.00301 0.00291 1.96286 A17 1.86190 0.00003 0.00000 0.00098 0.00096 1.86287 A18 1.93213 -0.00025 0.00000 -0.00186 -0.00181 1.93032 A19 1.86553 0.00033 0.00000 0.00095 0.00096 1.86649 A20 1.24500 0.00023 0.00000 0.01497 0.01494 1.25994 A21 2.08406 0.00012 0.00000 0.00146 0.00145 2.08552 A22 2.09317 0.00015 0.00000 0.00149 0.00146 2.09463 A23 2.07919 -0.00027 0.00000 -0.00375 -0.00371 2.07548 A24 2.08575 -0.00004 0.00000 0.00012 0.00011 2.08586 A25 2.07368 -0.00012 0.00000 0.00034 0.00035 2.07403 A26 2.09532 0.00016 0.00000 0.00005 0.00005 2.09537 A27 2.10839 -0.00020 0.00000 -0.00457 -0.00457 2.10382 A28 1.88933 0.00016 0.00000 0.00013 0.00012 1.88945 A29 1.63794 0.00008 0.00000 0.00784 0.00780 1.64574 A30 1.46876 -0.00008 0.00000 0.00852 0.00852 1.47728 A31 1.93130 0.00023 0.00000 -0.00363 -0.00374 1.92757 A32 1.48568 -0.00001 0.00000 0.01251 0.01258 1.49826 A33 0.98109 0.00014 0.00000 -0.00464 -0.00472 0.97637 A34 1.23120 -0.00018 0.00000 0.00240 0.00239 1.23359 A35 1.55477 -0.00005 0.00000 0.00674 0.00677 1.56154 A36 0.69369 -0.00003 0.00000 0.00080 0.00085 0.69454 A37 2.21931 -0.00005 0.00000 -0.00346 -0.00369 2.21563 A38 1.32484 0.00010 0.00000 -0.00637 -0.00634 1.31850 A39 2.13102 -0.00001 0.00000 0.01029 0.01037 2.14139 A40 2.27545 0.00011 0.00000 0.01736 0.01729 2.29274 A41 1.07592 -0.00017 0.00000 -0.00261 -0.00264 1.07328 A42 1.48677 -0.00001 0.00000 0.00347 0.00349 1.49027 A43 1.88386 0.00021 0.00000 0.00325 0.00328 1.88714 A44 2.09911 -0.00015 0.00000 0.00288 0.00293 2.10204 A45 1.90779 0.00035 0.00000 0.01401 0.01392 1.92171 A46 1.64975 0.00027 0.00000 0.00147 0.00146 1.65121 A47 1.48976 0.00010 0.00000 -0.00408 -0.00398 1.48578 A48 2.21601 -0.00011 0.00000 -0.00084 -0.00102 2.21499 A49 2.31815 -0.00003 0.00000 -0.01821 -0.01828 2.29987 A50 2.16747 -0.00020 0.00000 -0.01597 -0.01593 2.15153 A51 1.30397 -0.00002 0.00000 0.01027 0.01027 1.31425 A52 1.07471 -0.00012 0.00000 -0.00152 -0.00153 1.07318 A53 1.50041 -0.00011 0.00000 -0.00765 -0.00759 1.49282 A54 2.10234 0.00002 0.00000 -0.00378 -0.00400 2.09834 A55 1.61529 0.00002 0.00000 0.01892 0.01890 1.63419 A56 1.41179 0.00021 0.00000 0.02286 0.02287 1.43466 A57 1.43294 0.00000 0.00000 0.00994 0.00989 1.44284 A58 2.03472 0.00012 0.00000 0.00043 0.00051 2.03523 A59 1.70371 0.00023 0.00000 0.00539 0.00540 1.70911 A60 2.14651 -0.00015 0.00000 0.00777 0.00770 2.15422 A61 1.43648 0.00027 0.00000 0.01173 0.01182 1.44830 A62 2.08178 -0.00016 0.00000 -0.00261 -0.00262 2.07916 A63 0.80828 -0.00036 0.00000 0.00237 0.00237 0.81065 A64 1.46905 0.00007 0.00000 -0.01476 -0.01475 1.45430 A65 2.18573 -0.00020 0.00000 -0.00818 -0.00819 2.17755 A66 2.08642 0.00029 0.00000 0.00876 0.00863 2.09505 A67 1.45373 0.00006 0.00000 -0.00686 -0.00689 1.44685 A68 1.66138 -0.00001 0.00000 -0.01675 -0.01679 1.64458 A69 1.47237 -0.00020 0.00000 -0.02319 -0.02317 1.44920 A70 2.03425 -0.00002 0.00000 0.00078 0.00085 2.03510 A71 1.46144 0.00020 0.00000 -0.00870 -0.00861 1.45283 A72 1.71303 0.00009 0.00000 -0.00391 -0.00386 1.70918 A73 2.16272 0.00028 0.00000 -0.00729 -0.00731 2.15541 A74 2.08389 -0.00029 0.00000 -0.00355 -0.00360 2.08029 A75 0.81850 0.00007 0.00000 -0.00606 -0.00602 0.81249 A76 2.16824 -0.00009 0.00000 0.00497 0.00494 2.17318 A77 1.42740 -0.00005 0.00000 0.01673 0.01675 1.44415 A78 3.59408 -0.00021 0.00000 0.00794 0.00801 3.60208 A79 3.41216 0.00000 0.00000 -0.01252 -0.01248 3.39968 D1 -3.00273 0.00016 0.00000 0.00052 0.00051 -3.00222 D2 0.14716 0.00000 0.00000 -0.00015 -0.00017 0.14700 D3 -2.87312 0.00034 0.00000 0.02199 0.02199 -2.85113 D4 -0.08829 0.00010 0.00000 0.00102 0.00103 -0.08726 D5 1.81721 0.00010 0.00000 0.01556 0.01550 1.83271 D6 2.19257 0.00021 0.00000 0.02246 0.02247 2.21504 D7 0.75089 0.00028 0.00000 0.01481 0.01483 0.76572 D8 0.27782 0.00016 0.00000 0.02122 0.02122 0.29904 D9 3.06265 -0.00008 0.00000 0.00025 0.00026 3.06291 D10 -1.31504 -0.00008 0.00000 0.01479 0.01473 -1.30031 D11 -0.93968 0.00003 0.00000 0.02169 0.02170 -0.91798 D12 -2.38136 0.00011 0.00000 0.01404 0.01406 -2.36730 D13 3.00518 0.00000 0.00000 -0.00076 -0.00074 3.00444 D14 -0.14635 -0.00015 0.00000 -0.00119 -0.00117 -0.14752 D15 0.08680 0.00023 0.00000 0.00180 0.00179 0.08859 D16 2.82774 0.00009 0.00000 0.01340 0.01337 2.84111 D17 -0.77877 0.00005 0.00000 0.01087 0.01087 -0.76790 D18 -1.85095 0.00012 0.00000 0.01337 0.01343 -1.83752 D19 -2.24617 0.00018 0.00000 0.02214 0.02217 -2.22399 D20 -3.06588 0.00005 0.00000 0.00127 0.00125 -3.06463 D21 -0.32493 -0.00009 0.00000 0.01287 0.01283 -0.31210 D22 2.35174 -0.00012 0.00000 0.01033 0.01033 2.36206 D23 1.27956 -0.00006 0.00000 0.01283 0.01288 1.29244 D24 0.88434 0.00000 0.00000 0.02161 0.02163 0.90597 D25 -0.05602 0.00012 0.00000 0.04190 0.04187 -0.01416 D26 1.98996 -0.00007 0.00000 0.04105 0.04104 2.03099 D27 -2.22903 0.00022 0.00000 0.04087 0.04086 -2.18817 D28 -2.09956 0.00009 0.00000 0.03898 0.03895 -2.06062 D29 -0.05358 -0.00011 0.00000 0.03813 0.03811 -0.01547 D30 2.01062 0.00018 0.00000 0.03795 0.03794 2.04856 D31 2.12487 0.00000 0.00000 0.03727 0.03726 2.16213 D32 -2.11233 -0.00019 0.00000 0.03642 0.03642 -2.07591 D33 -0.04813 0.00010 0.00000 0.03624 0.03625 -0.01189 D34 1.04324 -0.00011 0.00000 -0.00774 -0.00787 1.03537 D35 3.10875 -0.00008 0.00000 -0.00601 -0.00605 3.10270 D36 -1.15643 0.00017 0.00000 -0.00188 -0.00184 -1.15827 D37 0.60216 0.00014 0.00000 -0.02707 -0.02710 0.57506 D38 -0.77446 -0.00007 0.00000 -0.01072 -0.01068 -0.78514 D39 -1.18542 -0.00002 0.00000 -0.01435 -0.01424 -1.19967 D40 -1.59782 -0.00015 0.00000 -0.00639 -0.00633 -1.60416 D41 -2.95716 0.00001 0.00000 -0.01291 -0.01285 -2.97001 D42 2.78561 0.00005 0.00000 -0.03054 -0.03062 2.75499 D43 1.40899 -0.00016 0.00000 -0.01419 -0.01420 1.39479 D44 0.99802 -0.00011 0.00000 -0.01782 -0.01776 0.98027 D45 0.58562 -0.00024 0.00000 -0.00986 -0.00985 0.57577 D46 -0.77372 -0.00008 0.00000 -0.01638 -0.01636 -0.79008 D47 -1.47861 0.00017 0.00000 -0.02709 -0.02715 -1.50577 D48 -2.85523 -0.00004 0.00000 -0.01074 -0.01074 -2.86597 D49 3.01699 0.00002 0.00000 -0.01437 -0.01430 3.00269 D50 2.60459 -0.00012 0.00000 -0.00641 -0.00638 2.59820 D51 1.24525 0.00004 0.00000 -0.01293 -0.01290 1.23235 D52 -0.52638 -0.00018 0.00000 -0.02984 -0.02989 -0.55626 D53 1.22547 0.00010 0.00000 -0.01265 -0.01277 1.21269 D54 1.62124 -0.00023 0.00000 -0.00778 -0.00784 1.61340 D55 0.80370 0.00014 0.00000 -0.00838 -0.00846 0.79524 D56 2.99550 -0.00007 0.00000 -0.01245 -0.01251 2.98299 D57 -2.70206 -0.00025 0.00000 -0.03277 -0.03275 -2.73481 D58 -0.95021 0.00004 0.00000 -0.01558 -0.01564 -0.96585 D59 -0.55444 -0.00030 0.00000 -0.01071 -0.01070 -0.56514 D60 -1.37198 0.00007 0.00000 -0.01131 -0.01132 -1.38330 D61 0.81982 -0.00013 0.00000 -0.01538 -0.01537 0.80445 D62 1.55988 -0.00035 0.00000 -0.03351 -0.03350 1.52638 D63 -2.97146 -0.00006 0.00000 -0.01632 -0.01639 -2.98785 D64 -2.57569 -0.00040 0.00000 -0.01144 -0.01145 -2.58714 D65 2.88995 -0.00003 0.00000 -0.01205 -0.01207 2.87789 D66 -1.20143 -0.00024 0.00000 -0.01611 -0.01612 -1.21755 D67 -2.01922 -0.00003 0.00000 0.00588 0.00576 -2.01346 D68 1.78808 0.00017 0.00000 0.02158 0.02169 1.80978 D69 -0.43472 0.00018 0.00000 0.00316 0.00317 -0.43155 D70 -0.69391 0.00007 0.00000 -0.00102 -0.00104 -0.69495 D71 0.76465 0.00012 0.00000 -0.00363 -0.00363 0.76102 D72 -0.00789 0.00001 0.00000 0.00577 0.00575 -0.00214 D73 -2.89578 0.00000 0.00000 0.00351 0.00348 -2.89230 D74 2.88714 0.00003 0.00000 0.00239 0.00238 2.88953 D75 -0.00075 0.00002 0.00000 0.00013 0.00011 -0.00063 D76 -2.80035 0.00005 0.00000 0.00622 0.00616 -2.79420 D77 1.78099 -0.00012 0.00000 -0.01858 -0.01855 1.76244 D78 1.74864 -0.00014 0.00000 -0.02803 -0.02811 1.72053 D79 2.15472 -0.00012 0.00000 -0.01423 -0.01417 2.14055 D80 -0.04917 -0.00001 0.00000 -0.01100 -0.01099 -0.06016 D81 0.58910 0.00003 0.00000 0.00962 0.00955 0.59865 D82 -1.11274 -0.00013 0.00000 -0.01517 -0.01516 -1.12790 D83 -1.14509 -0.00016 0.00000 -0.02463 -0.02472 -1.16980 D84 -0.73901 -0.00014 0.00000 -0.01082 -0.01078 -0.74979 D85 -2.94290 -0.00002 0.00000 -0.00759 -0.00760 -2.95050 D86 -0.61077 -0.00018 0.00000 0.00699 0.00707 -0.60370 D87 0.76144 -0.00005 0.00000 -0.00826 -0.00832 0.75312 D88 1.14732 -0.00007 0.00000 -0.01287 -0.01293 1.13438 D89 1.20749 -0.00001 0.00000 -0.02414 -0.02408 1.18341 D90 2.96045 -0.00012 0.00000 -0.00872 -0.00872 2.95173 D91 2.78595 -0.00017 0.00000 0.00471 0.00478 2.79072 D92 -2.12503 -0.00004 0.00000 -0.01054 -0.01061 -2.13564 D93 -1.73915 -0.00005 0.00000 -0.01515 -0.01523 -1.75438 D94 -1.67898 0.00001 0.00000 -0.02643 -0.02637 -1.70535 D95 0.07398 -0.00010 0.00000 -0.01100 -0.01101 0.06297 D96 0.00092 -0.00019 0.00000 -0.00167 -0.00167 -0.00075 D97 -2.70547 -0.00004 0.00000 -0.01548 -0.01549 -2.72097 D98 1.75675 0.00015 0.00000 -0.01350 -0.01325 1.74350 D99 -2.64438 -0.00022 0.00000 -0.00216 -0.00191 -2.64629 D100 0.93241 -0.00007 0.00000 -0.01597 -0.01573 0.91668 D101 -0.88855 0.00012 0.00000 -0.01399 -0.01349 -0.90204 D102 2.75661 -0.00048 0.00000 -0.02458 -0.02451 2.73210 D103 0.05022 -0.00033 0.00000 -0.03838 -0.03833 0.01189 D104 -1.77075 -0.00014 0.00000 -0.03640 -0.03609 -1.80683 D105 -1.70993 -0.00027 0.00000 -0.02148 -0.02176 -1.73169 D106 1.86686 -0.00013 0.00000 -0.03529 -0.03558 1.83128 D107 0.04589 0.00007 0.00000 -0.03331 -0.03333 0.01256 D108 -3.08489 -0.00013 0.00000 0.01316 0.01321 -3.07168 D109 -0.96977 -0.00008 0.00000 0.01349 0.01355 -0.95622 D110 -0.39629 0.00014 0.00000 0.00478 0.00476 -0.39153 D111 1.71883 0.00019 0.00000 0.00512 0.00510 1.72393 D112 -1.13997 0.00011 0.00000 0.00503 0.00497 -1.13500 D113 0.97514 0.00016 0.00000 0.00536 0.00531 0.98046 D114 2.58525 0.00004 0.00000 0.01760 0.01762 2.60287 D115 0.47651 -0.00020 0.00000 0.00549 0.00550 0.48202 D116 -2.15261 -0.00030 0.00000 -0.00726 -0.00729 -2.15990 D117 -1.64417 0.00004 0.00000 0.01482 0.01488 -1.62929 D118 -0.49108 0.00023 0.00000 0.00029 0.00032 -0.49076 D119 -2.59981 -0.00002 0.00000 -0.01182 -0.01180 -2.61161 D120 1.05425 -0.00011 0.00000 -0.02457 -0.02459 1.02966 D121 1.56269 0.00022 0.00000 -0.00249 -0.00242 1.56027 D122 -0.06662 0.00005 0.00000 0.01518 0.01523 -0.05139 D123 -2.17536 -0.00020 0.00000 0.00307 0.00311 -2.17224 D124 1.47871 -0.00029 0.00000 -0.00968 -0.00968 1.46903 D125 1.98715 0.00004 0.00000 0.01240 0.01249 1.99964 D126 1.13673 0.00015 0.00000 0.00705 0.00707 1.14380 D127 -0.97201 -0.00009 0.00000 -0.00506 -0.00504 -0.97706 D128 2.68206 -0.00018 0.00000 -0.01780 -0.01784 2.66421 D129 -3.09269 0.00015 0.00000 0.00428 0.00433 -3.08836 D130 1.15591 0.00016 0.00000 0.00655 0.00659 1.16250 D131 -0.95282 -0.00009 0.00000 -0.00556 -0.00553 -0.95835 D132 2.70124 -0.00018 0.00000 -0.01831 -0.01833 2.68292 D133 -3.07350 0.00015 0.00000 0.00377 0.00385 -3.06966 D134 -2.62993 0.00006 0.00000 0.01373 0.01371 -2.61622 D135 -0.49449 0.00000 0.00000 0.00440 0.00441 -0.49008 D136 2.17112 -0.00025 0.00000 -0.00838 -0.00842 2.16270 D137 1.61000 -0.00005 0.00000 0.00770 0.00769 1.61769 D138 0.02451 0.00004 0.00000 0.01769 0.01761 0.04212 D139 2.15995 -0.00001 0.00000 0.00836 0.00831 2.16826 D140 -1.45763 -0.00026 0.00000 -0.00442 -0.00452 -1.46215 D141 -2.01875 -0.00006 0.00000 0.01166 0.01158 -2.00716 D142 -1.15387 0.00013 0.00000 0.00681 0.00678 -1.14710 D143 0.98157 0.00008 0.00000 -0.00252 -0.00253 0.97904 D144 -2.63601 -0.00017 0.00000 -0.01530 -0.01535 -2.65136 D145 3.08606 0.00002 0.00000 0.00078 0.00075 3.08681 D146 -1.17005 0.00008 0.00000 0.00508 0.00503 -1.16501 D147 0.96540 0.00003 0.00000 -0.00424 -0.00427 0.96113 D148 -2.65218 -0.00022 0.00000 -0.01702 -0.01710 -2.66928 D149 3.06989 -0.00003 0.00000 -0.00095 -0.00099 3.06890 D150 3.03703 0.00042 0.00000 0.02153 0.02151 3.05854 D151 0.92736 0.00010 0.00000 0.01698 0.01695 0.94431 D152 1.12534 0.00015 0.00000 0.00617 0.00623 1.13157 D153 -0.98432 -0.00016 0.00000 0.00162 0.00167 -0.98265 Item Value Threshold Converged? Maximum Force 0.012185 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.068762 0.001800 NO RMS Displacement 0.012623 0.001200 NO Predicted change in Energy=-3.271649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784630 -0.475091 2.802029 2 6 0 1.916593 1.811529 2.936624 3 8 0 1.364522 0.660032 3.495642 4 8 0 1.592939 2.907937 3.275471 5 8 0 1.333228 -1.556984 3.011835 6 6 0 5.678042 1.263199 2.218721 7 6 0 5.581513 -0.291145 2.130972 8 1 0 5.571750 1.715180 1.242002 9 1 0 6.664265 1.531633 2.582710 10 1 0 5.412943 -0.613403 1.112328 11 1 0 6.529828 -0.717730 2.440716 12 6 0 4.235771 -0.240749 4.243318 13 1 0 3.741735 -0.782884 5.025383 14 6 0 4.315620 1.151241 4.316382 15 1 0 3.880340 1.662061 5.152548 16 6 0 2.827884 -0.015663 1.858005 17 1 0 3.122078 -0.626835 1.037652 18 6 0 2.907954 1.349611 1.938024 19 1 0 3.268057 2.014505 1.187490 20 6 0 4.518666 -0.859168 3.053532 21 1 0 4.289953 -1.902363 2.939192 22 6 0 4.675339 1.852646 3.194690 23 1 0 4.569699 2.921645 3.188892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294375 0.000000 3 O 1.395024 1.393997 0.000000 4 O 3.421369 1.192342 2.270182 0.000000 5 O 1.190913 3.419481 2.269407 4.480231 0.000000 6 C 4.303552 3.868404 4.538810 4.528791 5.240216 7 C 3.860113 4.301390 4.533219 5.239535 4.519535 8 H 4.644701 4.030038 4.888047 4.624781 5.639542 9 H 5.280708 4.769066 5.447973 5.300233 6.176055 10 H 4.004856 4.629559 4.867395 5.627739 4.598102 11 H 4.765116 5.284413 5.448990 6.181840 5.294826 12 C 2.853125 3.361232 3.100726 4.223211 3.416692 13 H 2.977969 3.798031 3.173840 4.615374 3.233344 14 C 3.368104 2.845179 3.102238 3.403302 4.234499 15 H 3.805832 2.964619 3.174704 3.210581 4.629545 16 C 1.480079 2.309221 2.297792 3.475879 2.437414 17 H 2.219194 3.317365 3.284318 4.454291 2.821801 18 C 2.310389 1.481002 2.298668 2.438526 3.475791 19 H 3.317436 2.219713 3.284145 2.822039 4.452789 20 C 2.772313 3.730559 3.528746 4.774956 3.261242 21 H 2.886617 4.407475 3.928568 5.525029 2.977715 22 C 3.732123 2.771095 3.531913 3.259041 4.777941 23 H 4.409545 2.887035 3.934736 2.978050 5.528491 6 7 8 9 10 6 C 0.000000 7 C 1.559808 0.000000 8 H 1.081465 2.194471 0.000000 9 H 1.084979 2.167703 1.739188 0.000000 10 H 2.194543 1.081620 2.337592 2.886002 0.000000 11 H 2.167695 1.084997 2.876436 2.257846 1.738658 12 C 2.905340 2.505109 3.823401 3.434609 3.365666 13 H 3.976567 3.464709 4.889095 4.456996 4.258363 14 C 2.503779 2.908432 3.368635 2.943883 3.818906 15 H 3.463836 3.979815 4.260993 3.790951 4.883645 16 C 3.144679 2.780804 3.302133 4.199659 2.756058 17 H 3.391180 2.712352 3.395245 4.426429 2.292120 18 C 2.785615 3.142806 2.777391 3.815577 3.287882 19 H 2.726890 3.399744 2.323697 3.703246 3.392946 20 C 2.558418 1.517700 3.319322 3.246721 2.151373 21 H 3.530814 2.217514 4.196436 4.190079 2.501990 22 C 1.518347 2.559002 2.153007 2.105563 3.310845 23 H 2.218129 3.530578 2.500008 2.585883 4.185659 11 12 13 14 15 11 H 0.000000 12 C 2.956279 0.000000 13 H 3.802396 1.072197 0.000000 14 C 3.451651 1.396191 2.138426 0.000000 15 H 4.476296 2.138625 2.452170 1.072185 0.000000 16 C 3.812721 2.778944 3.384676 3.101393 3.844013 17 H 3.686409 3.415505 4.038604 3.916141 4.769316 18 C 4.200545 3.099472 3.843763 2.770823 3.372881 19 H 4.435633 3.919277 4.772754 3.410656 4.027505 20 C 2.107208 1.370424 2.120763 2.382805 3.342143 21 H 2.582416 2.112970 2.430219 3.349896 4.215666 22 C 3.257982 2.382256 3.342016 1.370970 2.121686 23 H 4.200824 3.350233 4.216842 2.114266 2.432635 16 17 18 19 20 16 C 0.000000 17 H 1.064453 0.000000 18 C 1.369959 2.182397 0.000000 19 H 2.182871 2.649611 1.065392 0.000000 20 C 2.235962 2.463373 2.952533 3.647483 0.000000 21 H 2.620351 2.570361 3.672545 4.410735 1.074076 22 C 2.947948 3.635005 2.226187 2.456724 2.720001 23 H 3.665100 4.394900 2.607175 2.553974 3.783579 21 22 23 21 H 0.000000 22 C 3.783370 0.000000 23 H 4.838559 1.074221 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 -1.456379 -1.148434 -0.221278 2 6 0 -1.456423 1.145941 -0.221512 3 8 0 -2.003189 -0.000574 0.352750 4 8 0 -1.868990 2.239921 0.012315 5 8 0 -1.870843 -2.240309 0.011754 6 6 0 2.382023 0.773736 -0.525403 7 6 0 2.374887 -0.786053 -0.522206 8 1 0 2.353572 1.160675 -1.534875 9 1 0 3.310564 1.119401 -0.083242 10 1 0 2.328596 -1.176778 -1.529724 11 1 0 3.306999 -1.138421 -0.092996 12 6 0 0.818484 -0.689142 1.438352 13 1 0 0.275196 -1.211913 2.200687 14 6 0 0.818888 0.707021 1.429352 15 1 0 0.274391 1.240197 2.183557 16 6 0 -0.346626 -0.686003 -1.084550 17 1 0 0.061242 -1.326380 -1.830620 18 6 0 -0.345347 0.683956 -1.084905 19 1 0 0.055357 1.323216 -1.837130 20 6 0 1.253446 -1.359101 0.324788 21 1 0 1.091508 -2.418642 0.255589 22 6 0 1.255461 1.360836 0.306192 23 1 0 1.096274 2.419793 0.221218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366653 0.8943823 0.6721462 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5872280843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610354535 A.U. after 13 cycles Convg = 0.4479D-08 -V/T = 2.0019 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 0.000329565 0.001678314 -0.000226189 2 6 -0.000324837 0.000846869 0.000582996 3 8 0.000078535 0.000155132 -0.000097021 4 8 0.000270654 -0.001090786 -0.000328447 5 8 -0.000470202 -0.001347984 0.000348065 6 6 -0.000338003 0.000112382 0.000363959 7 6 0.000028533 -0.000126889 -0.000117284 8 1 -0.000129794 0.000098180 -0.000137022 9 1 -0.000026002 0.000068817 -0.000066283 10 1 0.000116438 -0.000035852 -0.000025476 11 1 -0.000077395 -0.000060175 0.000106473 12 6 -0.000043278 0.000029759 0.000171352 13 1 -0.000021431 0.000005049 -0.000004289 14 6 -0.000067632 -0.000015314 -0.000146924 15 1 0.000034156 0.000015038 0.000002825 16 6 0.000324296 -0.000192761 0.000340705 17 1 -0.000062868 -0.000242794 -0.000367938 18 6 -0.000074234 0.000160197 -0.000433342 19 1 0.000098765 -0.000124482 0.000126252 20 6 0.000119011 -0.000087044 -0.000083056 21 1 -0.000051736 0.000057155 -0.000153088 22 6 0.000214949 0.000236212 0.000050450 23 1 0.000072509 -0.000139022 0.000093281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678314 RMS 0.000362432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001464129 RMS 0.000125945 Search for a saddle point. Step number 49 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 17 18 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02835 0.00061 0.00159 0.00627 0.00751 Eigenvalues --- 0.00834 0.00920 0.01089 0.01110 0.01232 Eigenvalues --- 0.01361 0.01419 0.01591 0.02057 0.02187 Eigenvalues --- 0.02305 0.02437 0.02614 0.02956 0.03013 Eigenvalues --- 0.03152 0.03340 0.03402 0.03751 0.03904 Eigenvalues --- 0.04019 0.04377 0.04694 0.05497 0.06052 Eigenvalues --- 0.07132 0.08289 0.09462 0.09902 0.11613 Eigenvalues --- 0.12241 0.13173 0.13803 0.13955 0.17566 Eigenvalues --- 0.19312 0.20105 0.22243 0.25198 0.25528 Eigenvalues --- 0.26982 0.27742 0.28310 0.28689 0.29090 Eigenvalues --- 0.30269 0.30613 0.33512 0.36919 0.38402 Eigenvalues --- 0.39631 0.40424 0.40496 0.40613 0.40798 Eigenvalues --- 0.53058 0.66152 0.75311 Eigenvectors required to have negative eigenvalues: R28 R22 R23 R29 R27 1 0.35135 0.33413 0.23950 0.23839 0.23043 R24 R25 R30 D97 R17 1 0.22836 0.20401 0.18331 -0.12256 -0.11928 RFO step: Lambda0=1.775505442D-08 Lambda=-7.67350038D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01069384 RMS(Int)= 0.00010094 Iteration 2 RMS(Cart)= 0.00009882 RMS(Int)= 0.00004774 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 -0.00007 0.00000 -0.00512 -0.00511 2.63111 R2 2.25050 0.00146 0.00000 0.00596 0.00596 2.25646 R3 2.79694 0.00008 0.00000 0.00341 0.00340 2.80034 R4 2.63427 -0.00024 0.00000 -0.00026 -0.00025 2.63403 R5 2.25320 -0.00117 0.00000 -0.00423 -0.00423 2.24897 R6 2.79869 0.00010 0.00000 -0.00060 -0.00061 2.79808 R7 2.94761 0.00021 0.00000 0.00166 0.00174 2.94935 R8 2.04367 0.00015 0.00000 0.00111 0.00128 2.04495 R9 2.05031 -0.00003 0.00000 -0.00002 -0.00002 2.05030 R10 2.86926 -0.00023 0.00000 -0.00403 -0.00394 2.86532 R11 2.04397 0.00002 0.00000 0.00025 0.00025 2.04421 R12 2.05035 -0.00001 0.00000 -0.00008 -0.00008 2.05026 R13 2.86804 -0.00003 0.00000 -0.00025 -0.00016 2.86787 R14 6.24013 -0.00006 0.00000 -0.05193 -0.05206 6.18807 R15 2.02616 0.00000 0.00000 -0.00005 -0.00005 2.02611 R16 2.63842 0.00002 0.00000 -0.00003 0.00000 2.63842 R17 2.58973 0.00015 0.00000 0.00197 0.00199 2.59171 R18 2.02614 0.00000 0.00000 0.00001 0.00001 2.02615 R19 2.59076 -0.00006 0.00000 -0.00086 -0.00084 2.58992 R20 2.01152 0.00032 0.00000 0.00382 0.00382 2.01535 R21 2.58885 0.00003 0.00000 0.00148 0.00155 2.59039 R22 4.22536 -0.00004 0.00000 -0.02310 -0.02313 4.20223 R23 4.95175 -0.00006 0.00000 -0.03203 -0.03201 4.91973 R24 5.57081 0.00005 0.00000 0.01201 0.01192 5.58273 R25 4.65510 0.00009 0.00000 -0.01306 -0.01299 4.64211 R26 2.01330 -0.00010 0.00000 -0.00157 -0.00159 2.01171 R27 5.57948 0.00001 0.00000 -0.00798 -0.00809 5.57139 R28 4.20688 0.00001 0.00000 0.02470 0.02466 4.23155 R29 4.92685 0.00000 0.00000 0.03327 0.03328 4.96012 R30 4.64254 -0.00004 0.00000 0.02673 0.02679 4.66932 R31 2.02971 -0.00002 0.00000 -0.00072 -0.00069 2.02902 R32 2.02998 -0.00014 0.00000 -0.00114 -0.00112 2.02886 A1 2.13822 -0.00003 0.00000 0.00057 0.00057 2.13879 A2 1.85128 0.00005 0.00000 0.00248 0.00246 1.85374 A3 2.29365 -0.00002 0.00000 -0.00308 -0.00308 2.29057 A4 2.13899 -0.00007 0.00000 -0.00160 -0.00159 2.13740 A5 1.85236 0.00005 0.00000 -0.00040 -0.00041 1.85195 A6 2.29178 0.00002 0.00000 0.00202 0.00202 2.29380 A7 1.93210 0.00002 0.00000 0.00036 0.00038 1.93247 A8 1.93861 -0.00004 0.00000 -0.00092 -0.00084 1.93777 A9 1.89829 0.00000 0.00000 0.00059 0.00066 1.89895 A10 1.96292 0.00009 0.00000 0.00087 0.00064 1.96356 A11 1.86390 0.00001 0.00000 -0.00138 -0.00144 1.86246 A12 1.93197 0.00000 0.00000 -0.00203 -0.00193 1.93004 A13 1.86355 -0.00007 0.00000 0.00297 0.00301 1.86656 A14 1.93855 0.00002 0.00000 -0.00053 -0.00047 1.93808 A15 1.89826 0.00008 0.00000 0.00134 0.00139 1.89965 A16 1.96286 -0.00009 0.00000 0.00039 0.00021 1.96306 A17 1.86287 -0.00002 0.00000 0.00110 0.00107 1.86394 A18 1.93032 0.00006 0.00000 0.00255 0.00260 1.93292 A19 1.86649 -0.00005 0.00000 -0.00500 -0.00495 1.86154 A20 1.25994 -0.00002 0.00000 0.01786 0.01785 1.27779 A21 2.08552 0.00001 0.00000 0.00037 0.00038 2.08590 A22 2.09463 0.00002 0.00000 0.00086 0.00088 2.09551 A23 2.07548 -0.00003 0.00000 -0.00159 -0.00161 2.07387 A24 2.08586 -0.00001 0.00000 -0.00057 -0.00056 2.08530 A25 2.07403 0.00005 0.00000 0.00258 0.00257 2.07660 A26 2.09537 -0.00004 0.00000 -0.00161 -0.00161 2.09376 A27 2.10382 0.00006 0.00000 -0.00182 -0.00183 2.10199 A28 1.88945 -0.00008 0.00000 -0.00412 -0.00410 1.88535 A29 1.64574 0.00000 0.00000 0.00358 0.00359 1.64933 A30 1.47728 0.00004 0.00000 0.00803 0.00810 1.48538 A31 1.92757 -0.00009 0.00000 -0.00888 -0.00890 1.91867 A32 1.49826 0.00007 0.00000 0.01288 0.01291 1.51118 A33 0.97637 -0.00005 0.00000 -0.00659 -0.00666 0.96971 A34 1.23359 0.00004 0.00000 0.00598 0.00597 1.23955 A35 1.56154 0.00005 0.00000 0.00705 0.00704 1.56857 A36 0.69454 -0.00001 0.00000 0.00316 0.00316 0.69770 A37 2.21563 0.00002 0.00000 0.00045 0.00035 2.21598 A38 1.31850 -0.00002 0.00000 -0.00445 -0.00443 1.31407 A39 2.14139 0.00005 0.00000 0.01323 0.01325 2.15464 A40 2.29274 0.00002 0.00000 0.00975 0.00966 2.30240 A41 1.07328 0.00003 0.00000 0.00037 0.00036 1.07364 A42 1.49027 0.00003 0.00000 0.00355 0.00356 1.49383 A43 1.88714 -0.00003 0.00000 0.00177 0.00175 1.88888 A44 2.10204 0.00004 0.00000 0.00314 0.00316 2.10520 A45 1.92171 -0.00005 0.00000 0.00354 0.00351 1.92522 A46 1.65121 -0.00005 0.00000 -0.00768 -0.00767 1.64354 A47 1.48578 -0.00002 0.00000 -0.00968 -0.00966 1.47612 A48 2.21499 0.00001 0.00000 -0.00056 -0.00063 2.21437 A49 2.29987 -0.00002 0.00000 -0.00994 -0.01000 2.28987 A50 2.15153 0.00000 0.00000 -0.00757 -0.00758 2.14396 A51 1.31425 0.00001 0.00000 0.00938 0.00940 1.32364 A52 1.07318 0.00003 0.00000 0.00022 0.00021 1.07339 A53 1.49282 -0.00001 0.00000 -0.00351 -0.00350 1.48932 A54 2.09834 -0.00001 0.00000 -0.00446 -0.00454 2.09380 A55 1.63419 0.00002 0.00000 0.01272 0.01270 1.64688 A56 1.43466 0.00001 0.00000 0.01786 0.01790 1.45256 A57 1.44284 0.00001 0.00000 0.00554 0.00550 1.44834 A58 2.03523 -0.00001 0.00000 -0.00075 -0.00068 2.03455 A59 1.70911 -0.00003 0.00000 -0.00065 -0.00062 1.70849 A60 2.15422 0.00003 0.00000 0.00094 0.00090 2.15511 A61 1.44830 -0.00003 0.00000 0.00412 0.00417 1.45247 A62 2.07916 0.00003 0.00000 0.00282 0.00281 2.08198 A63 0.81065 0.00007 0.00000 0.00269 0.00270 0.81335 A64 1.45430 -0.00006 0.00000 -0.01318 -0.01317 1.44113 A65 2.17755 0.00000 0.00000 -0.00574 -0.00577 2.17178 A66 2.09505 0.00000 0.00000 0.00511 0.00501 2.10006 A67 1.44685 -0.00002 0.00000 -0.00810 -0.00812 1.43873 A68 1.64458 -0.00002 0.00000 -0.01539 -0.01542 1.62916 A69 1.44920 -0.00001 0.00000 -0.01911 -0.01910 1.43009 A70 2.03510 0.00000 0.00000 -0.00015 -0.00009 2.03502 A71 1.45283 -0.00002 0.00000 -0.00617 -0.00611 1.44672 A72 1.70918 -0.00001 0.00000 -0.00128 -0.00125 1.70793 A73 2.15541 -0.00003 0.00000 -0.00370 -0.00371 2.15169 A74 2.08029 0.00000 0.00000 -0.00089 -0.00091 2.07938 A75 0.81249 -0.00001 0.00000 -0.00280 -0.00279 0.80970 A76 2.17318 0.00003 0.00000 0.00650 0.00649 2.17967 A77 1.44415 0.00004 0.00000 0.01285 0.01285 1.45700 A78 3.60208 0.00013 0.00000 0.01106 0.01108 3.61317 A79 3.39968 -0.00004 0.00000 -0.01199 -0.01201 3.38767 D1 -3.00222 -0.00004 0.00000 -0.00417 -0.00420 -3.00642 D2 0.14700 0.00000 0.00000 0.00045 0.00043 0.14743 D3 -2.85113 0.00000 0.00000 0.01123 0.01123 -2.83990 D4 -0.08726 0.00000 0.00000 -0.00191 -0.00188 -0.08914 D5 1.83271 0.00000 0.00000 0.00534 0.00530 1.83800 D6 2.21504 0.00002 0.00000 0.01067 0.01063 2.22567 D7 0.76572 -0.00004 0.00000 0.00250 0.00254 0.76826 D8 0.29904 0.00004 0.00000 0.01640 0.01639 0.31543 D9 3.06291 0.00004 0.00000 0.00326 0.00328 3.06619 D10 -1.30031 0.00004 0.00000 0.01050 0.01046 -1.28985 D11 -0.91798 0.00006 0.00000 0.01584 0.01580 -0.90218 D12 -2.36730 0.00000 0.00000 0.00767 0.00770 -2.35959 D13 3.00444 0.00001 0.00000 -0.00062 -0.00061 3.00383 D14 -0.14752 0.00001 0.00000 0.00126 0.00126 -0.14626 D15 0.08859 -0.00002 0.00000 -0.00250 -0.00249 0.08610 D16 2.84111 0.00003 0.00000 0.00742 0.00743 2.84854 D17 -0.76790 0.00001 0.00000 0.00346 0.00344 -0.76446 D18 -1.83752 0.00000 0.00000 0.00648 0.00652 -1.83100 D19 -2.22399 0.00002 0.00000 0.01134 0.01136 -2.21264 D20 -3.06463 -0.00002 0.00000 -0.00042 -0.00042 -3.06505 D21 -0.31210 0.00004 0.00000 0.00949 0.00950 -0.30261 D22 2.36206 0.00002 0.00000 0.00554 0.00551 2.36758 D23 1.29244 0.00000 0.00000 0.00856 0.00859 1.30103 D24 0.90597 0.00002 0.00000 0.01342 0.01343 0.91940 D25 -0.01416 0.00003 0.00000 0.04252 0.04251 0.02835 D26 2.03099 0.00006 0.00000 0.04437 0.04439 2.07538 D27 -2.18817 0.00000 0.00000 0.03927 0.03928 -2.14889 D28 -2.06062 0.00004 0.00000 0.04438 0.04435 -2.01627 D29 -0.01547 0.00007 0.00000 0.04624 0.04623 0.03076 D30 2.04856 0.00001 0.00000 0.04114 0.04112 2.08968 D31 2.16213 0.00006 0.00000 0.03979 0.03980 2.20193 D32 -2.07591 0.00010 0.00000 0.04164 0.04168 -2.03423 D33 -0.01189 0.00003 0.00000 0.03655 0.03657 0.02468 D34 1.03537 0.00003 0.00000 -0.00165 -0.00178 1.03359 D35 3.10270 0.00002 0.00000 -0.00228 -0.00231 3.10039 D36 -1.15827 -0.00006 0.00000 -0.00059 -0.00056 -1.15883 D37 0.57506 -0.00003 0.00000 -0.03100 -0.03102 0.54404 D38 -0.78514 0.00000 0.00000 -0.01742 -0.01741 -0.80255 D39 -1.19967 0.00000 0.00000 -0.02117 -0.02113 -1.22080 D40 -1.60416 0.00001 0.00000 -0.01608 -0.01609 -1.62025 D41 -2.97001 -0.00003 0.00000 -0.02053 -0.02052 -2.99053 D42 2.75499 -0.00002 0.00000 -0.03312 -0.03313 2.72186 D43 1.39479 0.00002 0.00000 -0.01954 -0.01951 1.37528 D44 0.98027 0.00001 0.00000 -0.02329 -0.02324 0.95703 D45 0.57577 0.00003 0.00000 -0.01820 -0.01820 0.55758 D46 -0.79008 -0.00001 0.00000 -0.02264 -0.02263 -0.81270 D47 -1.50577 -0.00005 0.00000 -0.03413 -0.03415 -1.53991 D48 -2.86597 -0.00001 0.00000 -0.02055 -0.02053 -2.88650 D49 3.00269 -0.00002 0.00000 -0.02430 -0.02426 2.97844 D50 2.59820 0.00000 0.00000 -0.01921 -0.01921 2.57899 D51 1.23235 -0.00004 0.00000 -0.02366 -0.02364 1.20871 D52 -0.55626 0.00000 0.00000 -0.02643 -0.02641 -0.58267 D53 1.21269 -0.00003 0.00000 -0.02028 -0.02030 1.19239 D54 1.61340 0.00004 0.00000 -0.01542 -0.01543 1.59797 D55 0.79524 -0.00003 0.00000 -0.01691 -0.01690 0.77834 D56 2.98299 -0.00002 0.00000 -0.02069 -0.02070 2.96230 D57 -2.73481 -0.00001 0.00000 -0.02797 -0.02794 -2.76275 D58 -0.96585 -0.00004 0.00000 -0.02183 -0.02184 -0.98768 D59 -0.56514 0.00003 0.00000 -0.01697 -0.01697 -0.58211 D60 -1.38330 -0.00003 0.00000 -0.01846 -0.01843 -1.40173 D61 0.80445 -0.00003 0.00000 -0.02223 -0.02223 0.78222 D62 1.52638 0.00001 0.00000 -0.02778 -0.02777 1.49861 D63 -2.98785 -0.00002 0.00000 -0.02163 -0.02166 -3.00951 D64 -2.58714 0.00005 0.00000 -0.01677 -0.01679 -2.60393 D65 2.87789 -0.00001 0.00000 -0.01827 -0.01826 2.85963 D66 -1.21755 -0.00001 0.00000 -0.02204 -0.02206 -1.23960 D67 -2.01346 -0.00001 0.00000 0.00136 0.00126 -2.01220 D68 1.80978 0.00000 0.00000 0.00938 0.00941 1.81919 D69 -0.43155 -0.00004 0.00000 -0.00003 -0.00002 -0.43158 D70 -0.69495 -0.00003 0.00000 -0.00349 -0.00351 -0.69846 D71 0.76102 -0.00004 0.00000 -0.00603 -0.00599 0.75503 D72 -0.00214 0.00001 0.00000 0.00605 0.00605 0.00391 D73 -2.89230 0.00000 0.00000 0.00449 0.00449 -2.88781 D74 2.88953 0.00001 0.00000 0.00460 0.00461 2.89414 D75 -0.00063 0.00000 0.00000 0.00304 0.00305 0.00242 D76 -2.79420 0.00000 0.00000 0.00313 0.00310 -2.79110 D77 1.76244 -0.00001 0.00000 -0.01046 -0.01043 1.75201 D78 1.72053 -0.00003 0.00000 -0.01906 -0.01908 1.70146 D79 2.14055 0.00000 0.00000 -0.00717 -0.00714 2.13340 D80 -0.06016 0.00001 0.00000 -0.00362 -0.00361 -0.06378 D81 0.59865 0.00000 0.00000 0.00465 0.00462 0.60327 D82 -1.12790 0.00000 0.00000 -0.00893 -0.00891 -1.13680 D83 -1.16980 -0.00003 0.00000 -0.01754 -0.01755 -1.18735 D84 -0.74979 0.00000 0.00000 -0.00564 -0.00562 -0.75541 D85 -2.95050 0.00001 0.00000 -0.00209 -0.00209 -2.95259 D86 -0.60370 0.00002 0.00000 0.00948 0.00953 -0.59417 D87 0.75312 -0.00001 0.00000 -0.00515 -0.00518 0.74794 D88 1.13438 -0.00001 0.00000 -0.00824 -0.00827 1.12612 D89 1.18341 -0.00002 0.00000 -0.01604 -0.01601 1.16740 D90 2.95173 0.00002 0.00000 -0.00148 -0.00147 2.95025 D91 2.79072 0.00001 0.00000 0.00776 0.00780 2.79853 D92 -2.13564 -0.00002 0.00000 -0.00688 -0.00690 -2.14254 D93 -1.75438 -0.00002 0.00000 -0.00996 -0.00999 -1.76437 D94 -1.70535 -0.00003 0.00000 -0.01776 -0.01773 -1.72308 D95 0.06297 0.00001 0.00000 -0.00320 -0.00320 0.05977 D96 -0.00075 0.00002 0.00000 0.00254 0.00252 0.00177 D97 -2.72097 -0.00004 0.00000 -0.00932 -0.00934 -2.73031 D98 1.74350 -0.00006 0.00000 -0.01443 -0.01432 1.72918 D99 -2.64629 0.00005 0.00000 0.00179 0.00191 -2.64438 D100 0.91668 -0.00001 0.00000 -0.01006 -0.00994 0.90674 D101 -0.90204 -0.00002 0.00000 -0.01518 -0.01492 -0.91696 D102 2.73210 0.00002 0.00000 -0.01241 -0.01240 2.71970 D103 0.01189 -0.00004 0.00000 -0.02427 -0.02426 -0.01237 D104 -1.80683 -0.00006 0.00000 -0.02938 -0.02924 -1.83607 D105 -1.73169 0.00003 0.00000 -0.00958 -0.00973 -1.74142 D106 1.83128 -0.00004 0.00000 -0.02143 -0.02158 1.80970 D107 0.01256 -0.00005 0.00000 -0.02655 -0.02656 -0.01400 D108 -3.07168 0.00010 0.00000 0.01688 0.01694 -3.05474 D109 -0.95622 0.00009 0.00000 0.01478 0.01478 -0.94144 D110 -0.39153 -0.00004 0.00000 0.00580 0.00583 -0.38570 D111 1.72393 -0.00005 0.00000 0.00370 0.00368 1.72761 D112 -1.13500 -0.00001 0.00000 0.00469 0.00473 -1.13027 D113 0.98046 -0.00002 0.00000 0.00259 0.00257 0.98303 D114 2.60287 0.00006 0.00000 0.01612 0.01611 2.61898 D115 0.48202 0.00005 0.00000 0.00776 0.00775 0.48977 D116 -2.15990 0.00006 0.00000 -0.00239 -0.00241 -2.16231 D117 -1.62929 0.00005 0.00000 0.01160 0.01161 -1.61768 D118 -0.49076 -0.00006 0.00000 -0.00126 -0.00122 -0.49198 D119 -2.61161 -0.00006 0.00000 -0.00962 -0.00958 -2.62119 D120 1.02966 -0.00006 0.00000 -0.01978 -0.01974 1.00992 D121 1.56027 -0.00006 0.00000 -0.00579 -0.00573 1.55455 D122 -0.05139 0.00001 0.00000 0.01220 0.01223 -0.03916 D123 -2.17224 0.00000 0.00000 0.00384 0.00387 -2.16837 D124 1.46903 0.00001 0.00000 -0.00631 -0.00629 1.46274 D125 1.99964 0.00000 0.00000 0.00768 0.00772 2.00736 D126 1.14380 -0.00001 0.00000 0.00638 0.00638 1.15018 D127 -0.97706 -0.00002 0.00000 -0.00198 -0.00198 -0.97903 D128 2.66421 -0.00001 0.00000 -0.01214 -0.01214 2.65208 D129 -3.08836 -0.00002 0.00000 0.00185 0.00188 -3.08648 D130 1.16250 -0.00001 0.00000 0.00496 0.00496 1.16746 D131 -0.95835 -0.00002 0.00000 -0.00340 -0.00341 -0.96176 D132 2.68292 -0.00001 0.00000 -0.01356 -0.01357 2.66935 D133 -3.06966 -0.00002 0.00000 0.00043 0.00045 -3.06921 D134 -2.61622 0.00002 0.00000 0.01659 0.01663 -2.59959 D135 -0.49008 0.00001 0.00000 0.00980 0.00981 -0.48027 D136 2.16270 0.00002 0.00000 -0.00267 -0.00269 2.16001 D137 1.61769 0.00002 0.00000 0.01480 0.01479 1.63248 D138 0.04212 0.00001 0.00000 0.01606 0.01607 0.05819 D139 2.16826 0.00000 0.00000 0.00927 0.00925 2.17751 D140 -1.46215 0.00001 0.00000 -0.00321 -0.00324 -1.46539 D141 -2.00716 0.00001 0.00000 0.01427 0.01423 -1.99293 D142 -1.14710 -0.00001 0.00000 0.00530 0.00533 -1.14177 D143 0.97904 -0.00002 0.00000 -0.00149 -0.00149 0.97755 D144 -2.65136 0.00000 0.00000 -0.01396 -0.01399 -2.66535 D145 3.08681 0.00000 0.00000 0.00351 0.00349 3.09030 D146 -1.16501 0.00000 0.00000 0.00446 0.00448 -1.16053 D147 0.96113 -0.00001 0.00000 -0.00233 -0.00234 0.95879 D148 -2.66928 0.00000 0.00000 -0.01481 -0.01483 -2.68411 D149 3.06890 0.00000 0.00000 0.00266 0.00265 3.07154 D150 3.05854 -0.00004 0.00000 0.01288 0.01286 3.07139 D151 0.94431 -0.00003 0.00000 0.01106 0.01106 0.95537 D152 1.13157 -0.00002 0.00000 0.00464 0.00463 1.13620 D153 -0.98265 0.00000 0.00000 0.00282 0.00283 -0.97982 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.065060 0.001800 NO RMS Displacement 0.010698 0.001200 NO Predicted change in Energy=-4.038376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785204 -0.467113 2.812213 2 6 0 1.921042 1.818209 2.929234 3 8 0 1.368650 0.671332 3.497038 4 8 0 1.598158 2.914498 3.261272 5 8 0 1.334877 -1.550627 3.033567 6 6 0 5.669419 1.268235 2.215356 7 6 0 5.588683 -0.288406 2.136412 8 1 0 5.537322 1.713932 1.238150 9 1 0 6.660368 1.550189 2.555476 10 1 0 5.444795 -0.618676 1.116409 11 1 0 6.532717 -0.705642 2.470827 12 6 0 4.230089 -0.249622 4.237850 13 1 0 3.729549 -0.794448 5.013849 14 6 0 4.316659 1.141458 4.320059 15 1 0 3.884569 1.648256 5.160326 16 6 0 2.829559 -0.018897 1.861219 17 1 0 3.112308 -0.636324 1.038901 18 6 0 2.908568 1.347807 1.931271 19 1 0 3.274632 2.005905 1.178826 20 6 0 4.514649 -0.860379 3.043301 21 1 0 4.284510 -1.901596 2.917774 22 6 0 4.679889 1.851211 3.205316 23 1 0 4.577134 2.919902 3.209510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292345 0.000000 3 O 1.392322 1.393867 0.000000 4 O 3.416421 1.190105 2.267168 0.000000 5 O 1.194066 3.421043 2.270033 4.478672 0.000000 6 C 4.295905 3.855181 4.527208 4.514342 5.234855 7 C 3.867182 4.303253 4.536637 5.239101 4.526914 8 H 4.616603 3.993511 4.854629 4.588180 5.616174 9 H 5.282296 4.761590 5.446210 5.290128 6.180978 10 H 4.036252 4.652051 4.893513 5.646270 4.629844 11 H 4.765745 5.277074 5.442128 6.170906 5.296057 12 C 2.838522 3.364536 3.095931 4.229943 3.394873 13 H 2.955474 3.800302 3.165923 4.622838 3.198089 14 C 3.356988 2.851556 3.096633 3.413934 4.218224 15 H 3.794175 2.976928 3.170293 3.230704 4.610520 16 C 1.481878 2.311064 2.299255 3.475816 2.440219 17 H 2.221368 3.319218 3.285232 4.454202 2.823811 18 C 2.309099 1.480681 2.297954 2.437334 3.477424 19 H 3.316952 2.220668 3.284503 2.823594 4.455518 20 C 2.767297 3.730234 3.528360 4.775261 3.253842 21 H 2.883646 4.407161 3.931634 5.525327 2.972696 22 C 3.729392 2.772824 3.527254 3.260487 4.774003 23 H 4.407335 2.889137 3.928500 2.979430 5.525290 6 7 8 9 10 6 C 0.000000 7 C 1.560731 0.000000 8 H 1.082140 2.195192 0.000000 9 H 1.084970 2.168998 1.738790 0.000000 10 H 2.195124 1.081752 2.337614 2.872717 0.000000 11 H 2.169502 1.084952 2.892169 2.261024 1.739421 12 C 2.909646 2.502664 3.816098 3.460629 3.369733 13 H 3.981120 3.462961 4.880155 4.486716 4.261807 14 C 2.505156 2.903596 3.363913 2.962057 3.825459 15 H 3.464528 3.974761 4.256686 3.807876 4.891477 16 C 3.137981 2.785880 3.274583 4.197514 2.784589 17 H 3.398559 2.730935 3.382912 4.435038 2.333841 18 C 2.776569 3.146790 2.743140 3.808752 3.311118 19 H 2.711743 3.396419 2.282221 3.683211 3.406160 20 C 2.559293 1.517613 3.306283 3.263881 2.153254 21 H 3.529758 2.216704 4.178841 4.206041 2.497411 22 C 1.516261 2.558597 2.150297 2.105992 3.323996 23 H 2.215724 3.531007 2.502517 2.577545 4.201838 11 12 13 14 15 11 H 0.000000 12 C 2.938098 0.000000 13 H 3.785842 1.072171 0.000000 14 C 3.426712 1.396194 2.138639 0.000000 15 H 4.448250 2.138291 2.451998 1.072192 0.000000 16 C 3.815315 2.768229 3.369055 3.098998 3.844029 17 H 3.708695 3.410608 4.025693 3.921348 4.775127 18 C 4.200266 3.101371 3.842597 2.780577 3.386687 19 H 4.431351 3.918919 4.770359 3.420589 4.043795 20 C 2.103395 1.371475 2.122212 2.382575 3.342461 21 H 2.585441 2.115321 2.434602 3.350764 4.217872 22 C 3.241904 2.383683 3.342671 1.370524 2.120328 23 H 4.185036 3.350195 4.215500 2.112825 2.429488 16 17 18 19 20 16 C 0.000000 17 H 1.066476 0.000000 18 C 1.370777 2.185088 0.000000 19 H 2.182562 2.650906 1.064552 0.000000 20 C 2.223722 2.456498 2.948252 3.637237 0.000000 21 H 2.603410 2.550517 3.664017 4.394583 1.073711 22 C 2.954255 3.652190 2.239238 2.470898 2.721446 23 H 3.675385 4.416334 2.624785 2.579841 3.784449 21 22 23 21 H 0.000000 22 C 3.784516 0.000000 23 H 4.839172 1.073629 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 -1.454071 -1.144592 -0.222637 2 6 0 -1.455909 1.147752 -0.221716 3 8 0 -2.000904 -0.000027 0.351389 4 8 0 -1.870799 2.238072 0.013697 5 8 0 -1.865197 -2.240597 0.013039 6 6 0 2.370700 0.788327 -0.522219 7 6 0 2.383581 -0.772350 -0.520900 8 1 0 2.316652 1.175308 -1.531353 9 1 0 3.304137 1.146080 -0.100476 10 1 0 2.364569 -1.161814 -1.529930 11 1 0 3.309138 -1.114734 -0.070081 12 6 0 0.814110 -0.708957 1.427450 13 1 0 0.266175 -1.242903 2.178596 14 6 0 0.815710 0.687186 1.439307 15 1 0 0.271749 1.208979 2.201824 16 6 0 -0.342640 -0.683172 -1.087377 17 1 0 0.057179 -1.323307 -1.840864 18 6 0 -0.345958 0.687601 -1.086983 19 1 0 0.059808 1.327590 -1.834671 20 6 0 1.254001 -1.361157 0.304029 21 1 0 1.095245 -2.419322 0.214933 22 6 0 1.253453 1.360179 0.328542 23 1 0 1.092708 2.419621 0.262034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367576 0.8956981 0.6730030 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8100968404 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610317897 A.U. after 12 cycles Convg = 0.5359D-08 -V/T = 2.0019 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 -0.001117452 -0.004501874 0.000651476 2 6 0.001068024 -0.002067302 -0.001354039 3 8 -0.000266775 -0.000541904 0.000218319 4 8 -0.000742138 0.002947443 0.000813114 5 8 0.001459959 0.003777722 -0.000903872 6 6 0.000729603 -0.000253061 -0.000857102 7 6 -0.000138853 0.000308374 0.000189368 8 1 0.000300445 -0.000103533 0.000343323 9 1 0.000084814 -0.000128716 0.000070661 10 1 -0.000190123 0.000004122 0.000049588 11 1 0.000161952 0.000165147 -0.000168682 12 6 0.000117576 -0.000171263 -0.000503148 13 1 0.000069015 -0.000025257 0.000010122 14 6 0.000071963 0.000125823 0.000161220 15 1 -0.000003270 -0.000024626 0.000031904 16 6 -0.000537425 0.000222033 -0.000534574 17 1 -0.000070238 0.000636258 0.000766457 18 6 -0.000106422 -0.000684544 0.000479884 19 1 0.000073231 0.000392435 -0.000010537 20 6 -0.000115225 0.000395003 0.000359558 21 1 -0.000071124 -0.000237237 0.000297232 22 6 -0.000602790 -0.000515955 0.000047030 23 1 -0.000174746 0.000280910 -0.000157303 ------------------------------------------------------------------- Cartesian Forces: Max 0.004501874 RMS 0.000952679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004146126 RMS 0.000341785 Search for a saddle point. Step number 50 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02845 -0.00366 0.00301 0.00609 0.00761 Eigenvalues --- 0.00849 0.00928 0.01081 0.01104 0.01234 Eigenvalues --- 0.01356 0.01424 0.01588 0.02056 0.02184 Eigenvalues --- 0.02301 0.02434 0.02619 0.02950 0.03013 Eigenvalues --- 0.03149 0.03343 0.03400 0.03750 0.03908 Eigenvalues --- 0.04014 0.04380 0.04727 0.05498 0.06045 Eigenvalues --- 0.07135 0.08309 0.09496 0.09906 0.11669 Eigenvalues --- 0.12253 0.13260 0.13891 0.13985 0.17584 Eigenvalues --- 0.19422 0.20112 0.22280 0.25202 0.25530 Eigenvalues --- 0.27003 0.27763 0.28296 0.28736 0.29173 Eigenvalues --- 0.30381 0.30599 0.33559 0.36991 0.38463 Eigenvalues --- 0.39632 0.40425 0.40500 0.40616 0.40804 Eigenvalues --- 0.53055 0.67518 0.76402 Eigenvectors required to have negative eigenvalues: R28 R22 R23 R29 R27 1 0.34981 0.33471 0.24189 0.23830 0.23149 R24 R25 R30 R17 D97 1 0.22609 0.20253 0.18383 -0.12153 -0.12030 RFO step: Lambda0=2.499733167D-07 Lambda=-3.67750435D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.03411795 RMS(Int)= 0.00086460 Iteration 2 RMS(Cart)= 0.00089003 RMS(Int)= 0.00041038 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00041038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63111 0.00015 0.00000 0.01047 0.01065 2.64176 R2 2.25646 -0.00415 0.00000 -0.02253 -0.02253 2.23392 R3 2.80034 -0.00019 0.00000 -0.00589 -0.00600 2.79435 R4 2.63403 0.00074 0.00000 0.00447 0.00468 2.63871 R5 2.24897 0.00314 0.00000 0.01479 0.01479 2.26377 R6 2.79808 -0.00023 0.00000 0.00069 0.00064 2.79873 R7 2.94935 -0.00044 0.00000 -0.00461 -0.00334 2.94601 R8 2.04495 -0.00036 0.00000 -0.00222 -0.00091 2.04404 R9 2.05030 0.00007 0.00000 -0.00003 -0.00003 2.05026 R10 2.86532 0.00053 0.00000 0.01026 0.01069 2.87601 R11 2.04421 -0.00002 0.00000 -0.00021 -0.00021 2.04400 R12 2.05026 0.00003 0.00000 0.00048 0.00048 2.05074 R13 2.86787 0.00009 0.00000 -0.00104 -0.00015 2.86772 R14 6.18807 0.00019 0.00000 -0.20266 -0.20410 5.98397 R15 2.02611 -0.00001 0.00000 -0.00012 -0.00012 2.02599 R16 2.63842 0.00002 0.00000 0.00117 0.00147 2.63989 R17 2.59171 -0.00047 0.00000 -0.00658 -0.00640 2.58531 R18 2.02615 0.00001 0.00000 0.00014 0.00014 2.02629 R19 2.58992 0.00003 0.00000 0.00158 0.00170 2.59161 R20 2.01535 -0.00076 0.00000 -0.00706 -0.00697 2.00838 R21 2.59039 -0.00005 0.00000 -0.00263 -0.00168 2.58872 R22 4.20223 0.00007 0.00000 0.04826 0.04796 4.25019 R23 4.91973 0.00012 0.00000 0.04103 0.04114 4.96087 R24 5.58273 -0.00008 0.00000 -0.04654 -0.04728 5.53545 R25 4.64211 -0.00018 0.00000 0.05429 0.05506 4.69717 R26 2.01171 0.00021 0.00000 0.00239 0.00257 2.01428 R27 5.57139 -0.00007 0.00000 0.03646 0.03493 5.60632 R28 4.23155 -0.00004 0.00000 -0.05815 -0.05851 4.17303 R29 4.96012 0.00000 0.00000 -0.05347 -0.05327 4.90685 R30 4.66932 0.00000 0.00000 -0.06631 -0.06587 4.60345 R31 2.02902 0.00019 0.00000 0.00177 0.00224 2.03126 R32 2.02886 0.00027 0.00000 0.00358 0.00383 2.03269 A1 2.13879 0.00008 0.00000 -0.00128 -0.00121 2.13758 A2 1.85374 -0.00010 0.00000 -0.00438 -0.00454 1.84920 A3 2.29057 0.00002 0.00000 0.00571 0.00579 2.29636 A4 2.13740 0.00024 0.00000 0.00483 0.00486 2.14226 A5 1.85195 -0.00018 0.00000 -0.00058 -0.00067 1.85128 A6 2.29380 -0.00006 0.00000 -0.00429 -0.00424 2.28955 A7 1.93247 -0.00004 0.00000 -0.00024 0.00006 1.93253 A8 1.93777 0.00012 0.00000 0.00020 0.00079 1.93856 A9 1.89895 0.00000 0.00000 0.00359 0.00400 1.90295 A10 1.96356 -0.00023 0.00000 -0.00427 -0.00534 1.95822 A11 1.86246 -0.00004 0.00000 -0.00291 -0.00331 1.85915 A12 1.93004 0.00000 0.00000 -0.00348 -0.00333 1.92671 A13 1.86656 0.00017 0.00000 0.00736 0.00769 1.87425 A14 1.93808 -0.00002 0.00000 0.00058 0.00068 1.93876 A15 1.89965 -0.00018 0.00000 -0.00277 -0.00247 1.89718 A16 1.96306 0.00020 0.00000 0.00305 0.00242 1.96549 A17 1.86394 0.00004 0.00000 0.00113 0.00102 1.86496 A18 1.93292 -0.00015 0.00000 -0.00155 -0.00130 1.93162 A19 1.86154 0.00011 0.00000 -0.00064 -0.00051 1.86103 A20 1.27779 0.00004 0.00000 0.05274 0.05246 1.33025 A21 2.08590 -0.00002 0.00000 -0.00035 -0.00033 2.08556 A22 2.09551 -0.00005 0.00000 0.00217 0.00216 2.09767 A23 2.07387 0.00007 0.00000 -0.00014 -0.00019 2.07367 A24 2.08530 0.00002 0.00000 -0.00001 0.00000 2.08529 A25 2.07660 -0.00011 0.00000 -0.00022 -0.00033 2.07628 A26 2.09376 0.00009 0.00000 -0.00134 -0.00127 2.09250 A27 2.10199 -0.00014 0.00000 0.00319 0.00341 2.10540 A28 1.88535 0.00021 0.00000 0.00705 0.00714 1.89249 A29 1.64933 -0.00002 0.00000 -0.02556 -0.02512 1.62421 A30 1.48538 -0.00013 0.00000 -0.04103 -0.04050 1.44488 A31 1.91867 0.00020 0.00000 0.02819 0.02806 1.94672 A32 1.51118 -0.00013 0.00000 -0.05657 -0.05715 1.45402 A33 0.96971 0.00009 0.00000 0.02995 0.03088 1.00059 A34 1.23955 -0.00008 0.00000 0.02191 0.02194 1.26149 A35 1.56857 -0.00006 0.00000 0.01615 0.01629 1.58486 A36 0.69770 0.00002 0.00000 0.01970 0.02007 0.71777 A37 2.21598 -0.00006 0.00000 -0.00262 -0.00303 2.21294 A38 1.31407 0.00006 0.00000 0.02659 0.02728 1.34135 A39 2.15464 -0.00008 0.00000 -0.03394 -0.03409 2.12056 A40 2.30240 -0.00002 0.00000 -0.00687 -0.00847 2.29394 A41 1.07364 -0.00006 0.00000 0.00397 0.00406 1.07770 A42 1.49383 -0.00003 0.00000 0.00073 0.00092 1.49475 A43 1.88888 0.00011 0.00000 -0.00098 -0.00112 1.88777 A44 2.10520 -0.00014 0.00000 -0.00664 -0.00637 2.09883 A45 1.92522 0.00012 0.00000 -0.02537 -0.02544 1.89978 A46 1.64354 0.00007 0.00000 0.02125 0.02153 1.66507 A47 1.47612 -0.00001 0.00000 0.03378 0.03419 1.51031 A48 2.21437 0.00001 0.00000 0.00136 0.00110 2.21546 A49 2.28987 0.00006 0.00000 0.01093 0.00978 2.29966 A50 2.14396 0.00000 0.00000 0.03308 0.03281 2.17677 A51 1.32364 -0.00006 0.00000 -0.02782 -0.02737 1.29628 A52 1.07339 -0.00005 0.00000 -0.00233 -0.00211 1.07128 A53 1.48932 0.00001 0.00000 0.00335 0.00366 1.49298 A54 2.09380 0.00003 0.00000 -0.00459 -0.00494 2.08887 A55 1.64688 -0.00005 0.00000 -0.00476 -0.00513 1.64175 A56 1.45256 -0.00001 0.00000 -0.01946 -0.01926 1.43330 A57 1.44834 -0.00004 0.00000 0.01539 0.01460 1.46294 A58 2.03455 0.00004 0.00000 0.00731 0.00799 2.04254 A59 1.70849 0.00008 0.00000 -0.00335 -0.00334 1.70515 A60 2.15511 -0.00008 0.00000 -0.00796 -0.00867 2.14645 A61 1.45247 0.00007 0.00000 -0.02046 -0.02018 1.43230 A62 2.08198 -0.00007 0.00000 0.00149 0.00121 2.08319 A63 0.81335 -0.00015 0.00000 -0.00943 -0.00907 0.80429 A64 1.44113 0.00011 0.00000 0.02036 0.02057 1.46170 A65 2.17178 -0.00002 0.00000 -0.00663 -0.00676 2.16502 A66 2.10006 0.00002 0.00000 0.00588 0.00591 2.10597 A67 1.43873 0.00005 0.00000 -0.01738 -0.01782 1.42091 A68 1.62916 0.00004 0.00000 0.00228 0.00193 1.63109 A69 1.43009 0.00001 0.00000 0.01611 0.01608 1.44617 A70 2.03502 -0.00002 0.00000 -0.00635 -0.00611 2.02891 A71 1.44672 0.00004 0.00000 0.01998 0.02016 1.46688 A72 1.70793 0.00003 0.00000 0.00288 0.00283 1.71076 A73 2.15169 0.00008 0.00000 0.00807 0.00741 2.15910 A74 2.07938 -0.00001 0.00000 -0.00105 -0.00125 2.07813 A75 0.80970 0.00004 0.00000 0.00893 0.00927 0.81897 A76 2.17967 -0.00006 0.00000 0.00312 0.00297 2.18264 A77 1.45700 -0.00009 0.00000 -0.02307 -0.02277 1.43423 A78 3.61317 -0.00028 0.00000 -0.05338 -0.05375 3.55942 A79 3.38767 0.00009 0.00000 0.00413 0.00428 3.39195 D1 -3.00642 0.00004 0.00000 0.00007 -0.00030 -3.00672 D2 0.14743 -0.00001 0.00000 -0.00349 -0.00379 0.14364 D3 -2.83990 0.00002 0.00000 -0.01934 -0.01921 -2.85911 D4 -0.08914 0.00001 0.00000 -0.00232 -0.00201 -0.09115 D5 1.83800 -0.00001 0.00000 -0.01338 -0.01405 1.82396 D6 2.22567 -0.00002 0.00000 -0.02327 -0.02400 2.20167 D7 0.76826 0.00008 0.00000 -0.00509 -0.00471 0.76355 D8 0.31543 -0.00005 0.00000 -0.02324 -0.02307 0.29237 D9 3.06619 -0.00005 0.00000 -0.00623 -0.00587 3.06032 D10 -1.28985 -0.00008 0.00000 -0.01728 -0.01790 -1.30775 D11 -0.90218 -0.00009 0.00000 -0.02718 -0.02786 -0.93004 D12 -2.35959 0.00002 0.00000 -0.00900 -0.00856 -2.36816 D13 3.00383 -0.00002 0.00000 0.01169 0.01198 3.01581 D14 -0.14626 -0.00001 0.00000 0.00723 0.00741 -0.13884 D15 0.08610 0.00002 0.00000 -0.00849 -0.00849 0.07761 D16 2.84854 -0.00002 0.00000 -0.02305 -0.02304 2.82550 D17 -0.76446 -0.00006 0.00000 -0.01183 -0.01207 -0.77653 D18 -1.83100 -0.00002 0.00000 -0.02053 -0.02008 -1.85108 D19 -2.21264 -0.00005 0.00000 -0.03201 -0.03153 -2.24417 D20 -3.06505 0.00004 0.00000 -0.01344 -0.01353 -3.07858 D21 -0.30261 -0.00001 0.00000 -0.02801 -0.02808 -0.33069 D22 2.36758 -0.00005 0.00000 -0.01679 -0.01711 2.35047 D23 1.30103 -0.00001 0.00000 -0.02548 -0.02512 1.27591 D24 0.91940 -0.00004 0.00000 -0.03697 -0.03657 0.88282 D25 0.02835 -0.00004 0.00000 0.07671 0.07669 0.10504 D26 2.07538 -0.00011 0.00000 0.07674 0.07683 2.15220 D27 -2.14889 0.00002 0.00000 0.07599 0.07606 -2.07284 D28 -2.01627 -0.00005 0.00000 0.07795 0.07783 -1.93843 D29 0.03076 -0.00013 0.00000 0.07799 0.07797 0.10873 D30 2.08968 0.00001 0.00000 0.07724 0.07719 2.16687 D31 2.20193 -0.00012 0.00000 0.06907 0.06893 2.27085 D32 -2.03423 -0.00020 0.00000 0.06910 0.06906 -1.96517 D33 0.02468 -0.00006 0.00000 0.06836 0.06829 0.09297 D34 1.03359 -0.00009 0.00000 0.00844 0.00802 1.04161 D35 3.10039 -0.00005 0.00000 0.01113 0.01128 3.11167 D36 -1.15883 0.00012 0.00000 0.01643 0.01683 -1.14201 D37 0.54404 0.00006 0.00000 -0.05072 -0.05069 0.49334 D38 -0.80255 0.00000 0.00000 -0.06194 -0.06179 -0.86434 D39 -1.22080 0.00000 0.00000 -0.05651 -0.05625 -1.27705 D40 -1.62025 -0.00004 0.00000 -0.07138 -0.07095 -1.69119 D41 -2.99053 0.00005 0.00000 -0.05522 -0.05503 -3.04555 D42 2.72186 0.00005 0.00000 -0.05630 -0.05613 2.66573 D43 1.37528 -0.00002 0.00000 -0.06752 -0.06723 1.30805 D44 0.95703 -0.00002 0.00000 -0.06209 -0.06169 0.89534 D45 0.55758 -0.00006 0.00000 -0.07696 -0.07638 0.48120 D46 -0.81270 0.00003 0.00000 -0.06080 -0.06046 -0.87316 D47 -1.53991 0.00009 0.00000 -0.05741 -0.05747 -1.59738 D48 -2.88650 0.00003 0.00000 -0.06863 -0.06856 -2.95506 D49 2.97844 0.00003 0.00000 -0.06320 -0.06302 2.91542 D50 2.57899 -0.00001 0.00000 -0.07807 -0.07772 2.50127 D51 1.20871 0.00008 0.00000 -0.06191 -0.06180 1.14691 D52 -0.58267 0.00001 0.00000 -0.04869 -0.04866 -0.63133 D53 1.19239 0.00007 0.00000 -0.05640 -0.05659 1.13580 D54 1.59797 -0.00009 0.00000 -0.07137 -0.07170 1.52627 D55 0.77834 0.00006 0.00000 -0.06224 -0.06229 0.71605 D56 2.96230 0.00002 0.00000 -0.06022 -0.06045 2.90184 D57 -2.76275 0.00000 0.00000 -0.05056 -0.05038 -2.81313 D58 -0.98768 0.00006 0.00000 -0.05827 -0.05830 -1.04599 D59 -0.58211 -0.00010 0.00000 -0.07323 -0.07341 -0.65552 D60 -1.40173 0.00005 0.00000 -0.06411 -0.06400 -1.46574 D61 0.78222 0.00001 0.00000 -0.06209 -0.06217 0.72005 D62 1.49861 -0.00003 0.00000 -0.05075 -0.05063 1.44798 D63 -3.00951 0.00003 0.00000 -0.05846 -0.05855 -3.06806 D64 -2.60393 -0.00013 0.00000 -0.07342 -0.07366 -2.67760 D65 2.85963 0.00002 0.00000 -0.06429 -0.06425 2.79537 D66 -1.23960 -0.00002 0.00000 -0.06228 -0.06242 -1.30202 D67 -2.01220 0.00001 0.00000 -0.02579 -0.02578 -2.03798 D68 1.81919 0.00004 0.00000 -0.05915 -0.05818 1.76101 D69 -0.43158 0.00011 0.00000 0.00034 -0.00023 -0.43181 D70 -0.69846 0.00008 0.00000 -0.00090 -0.00149 -0.69995 D71 0.75503 0.00011 0.00000 -0.01642 -0.01621 0.73882 D72 0.00391 0.00000 0.00000 0.01157 0.01152 0.01543 D73 -2.88781 -0.00001 0.00000 0.01874 0.01871 -2.86910 D74 2.89414 0.00000 0.00000 0.01932 0.01916 2.91330 D75 0.00242 -0.00001 0.00000 0.02649 0.02635 0.02877 D76 -2.79110 0.00001 0.00000 0.00484 0.00453 -2.78657 D77 1.75201 0.00001 0.00000 0.01360 0.01373 1.76574 D78 1.70146 0.00007 0.00000 0.04183 0.04150 1.74296 D79 2.13340 0.00001 0.00000 -0.00185 -0.00158 2.13183 D80 -0.06378 0.00002 0.00000 0.01796 0.01810 -0.04568 D81 0.60327 0.00000 0.00000 -0.00257 -0.00280 0.60047 D82 -1.13680 0.00000 0.00000 0.00618 0.00641 -1.13040 D83 -1.18735 0.00006 0.00000 0.03441 0.03418 -1.15318 D84 -0.75541 0.00001 0.00000 -0.00927 -0.00891 -0.76431 D85 -2.95259 0.00001 0.00000 0.01055 0.01077 -2.94182 D86 -0.59417 -0.00005 0.00000 -0.00017 -0.00003 -0.59420 D87 0.74794 0.00002 0.00000 -0.00980 -0.00999 0.73795 D88 1.12612 0.00002 0.00000 0.00563 0.00537 1.13149 D89 1.16740 0.00004 0.00000 0.03276 0.03285 1.20026 D90 2.95025 -0.00003 0.00000 0.00556 0.00543 2.95568 D91 2.79853 -0.00005 0.00000 0.00684 0.00701 2.80553 D92 -2.14254 0.00002 0.00000 -0.00279 -0.00296 -2.14550 D93 -1.76437 0.00002 0.00000 0.01264 0.01241 -1.75196 D94 -1.72308 0.00004 0.00000 0.03977 0.03989 -1.68319 D95 0.05977 -0.00003 0.00000 0.01257 0.01247 0.07223 D96 0.00177 -0.00004 0.00000 0.00677 0.00660 0.00836 D97 -2.73031 0.00005 0.00000 0.02479 0.02454 -2.70577 D98 1.72918 0.00008 0.00000 0.05864 0.05910 1.78828 D99 -2.64438 -0.00009 0.00000 -0.03288 -0.03186 -2.67624 D100 0.90674 -0.00001 0.00000 -0.01487 -0.01392 0.89282 D101 -0.91696 0.00002 0.00000 0.01899 0.02065 -0.89632 D102 2.71970 -0.00005 0.00000 0.02713 0.02724 2.74694 D103 -0.01237 0.00003 0.00000 0.04514 0.04518 0.03281 D104 -1.83607 0.00006 0.00000 0.07900 0.07974 -1.75633 D105 -1.74142 -0.00004 0.00000 0.06193 0.06112 -1.68030 D106 1.80970 0.00004 0.00000 0.07995 0.07906 1.88876 D107 -0.01400 0.00007 0.00000 0.11381 0.11362 0.09962 D108 -3.05474 -0.00023 0.00000 -0.04320 -0.04267 -3.09741 D109 -0.94144 -0.00020 0.00000 -0.04947 -0.04933 -0.99076 D110 -0.38570 0.00006 0.00000 0.01603 0.01653 -0.36917 D111 1.72761 0.00009 0.00000 0.00976 0.00987 1.73748 D112 -1.13027 0.00001 0.00000 0.00262 0.00283 -1.12745 D113 0.98303 0.00004 0.00000 -0.00365 -0.00383 0.97920 D114 2.61898 -0.00011 0.00000 -0.02417 -0.02411 2.59487 D115 0.48977 -0.00012 0.00000 -0.02957 -0.02939 0.46037 D116 -2.16231 -0.00015 0.00000 0.01394 0.01389 -2.14842 D117 -1.61768 -0.00012 0.00000 -0.04382 -0.04376 -1.66144 D118 -0.49198 0.00013 0.00000 0.00209 0.00257 -0.48941 D119 -2.62119 0.00012 0.00000 -0.00331 -0.00272 -2.62391 D120 1.00992 0.00009 0.00000 0.04019 0.04057 1.05049 D121 1.55455 0.00012 0.00000 -0.01756 -0.01708 1.53746 D122 -0.03916 -0.00003 0.00000 -0.02208 -0.02170 -0.06086 D123 -2.16837 -0.00003 0.00000 -0.02748 -0.02698 -2.19536 D124 1.46274 -0.00006 0.00000 0.01603 0.01630 1.47904 D125 2.00736 -0.00003 0.00000 -0.04173 -0.04135 1.96601 D126 1.15018 0.00005 0.00000 0.02158 0.02138 1.17156 D127 -0.97903 0.00005 0.00000 0.01618 0.01609 -0.96294 D128 2.65208 0.00002 0.00000 0.05969 0.05938 2.71145 D129 -3.08648 0.00004 0.00000 0.00193 0.00172 -3.08476 D130 1.16746 0.00006 0.00000 0.02290 0.02287 1.19032 D131 -0.96176 0.00005 0.00000 0.01750 0.01758 -0.94418 D132 2.66935 0.00002 0.00000 0.06101 0.06086 2.73021 D133 -3.06921 0.00005 0.00000 0.00325 0.00321 -3.06600 D134 -2.59959 0.00001 0.00000 -0.01968 -0.01944 -2.61903 D135 -0.48027 0.00003 0.00000 -0.02328 -0.02344 -0.50372 D136 2.16001 -0.00002 0.00000 0.02088 0.02059 2.18060 D137 1.63248 -0.00001 0.00000 -0.03815 -0.03807 1.59441 D138 0.05819 -0.00008 0.00000 -0.02140 -0.02147 0.03671 D139 2.17751 -0.00006 0.00000 -0.02499 -0.02548 2.15203 D140 -1.46539 -0.00011 0.00000 0.01916 0.01855 -1.44684 D141 -1.99293 -0.00010 0.00000 -0.03987 -0.04011 -2.03304 D142 -1.14177 0.00000 0.00000 0.02012 0.02050 -1.12128 D143 0.97755 0.00002 0.00000 0.01652 0.01649 0.99404 D144 -2.66535 -0.00003 0.00000 0.06068 0.06052 -2.60483 D145 3.09030 -0.00002 0.00000 0.00165 0.00186 3.09216 D146 -1.16053 -0.00002 0.00000 0.02123 0.02148 -1.13905 D147 0.95879 0.00001 0.00000 0.01764 0.01748 0.97627 D148 -2.68411 -0.00004 0.00000 0.06179 0.06150 -2.62260 D149 3.07154 -0.00003 0.00000 0.00276 0.00285 3.07439 D150 3.07139 0.00016 0.00000 -0.03762 -0.03764 3.03375 D151 0.95537 0.00013 0.00000 -0.04452 -0.04450 0.91087 D152 1.13620 0.00006 0.00000 0.00289 0.00303 1.13923 D153 -0.97982 0.00002 0.00000 -0.00400 -0.00383 -0.98365 Item Value Threshold Converged? Maximum Force 0.004146 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.178056 0.001800 NO RMS Displacement 0.034081 0.001200 NO Predicted change in Energy=-8.182404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.794741 -0.483044 2.764418 2 6 0 1.918072 1.803204 2.973189 3 8 0 1.365614 0.630599 3.492388 4 8 0 1.597547 2.893513 3.352049 5 8 0 1.351580 -1.564926 2.939344 6 6 0 5.652844 1.247651 2.180029 7 6 0 5.600678 -0.310398 2.168646 8 1 0 5.469455 1.650122 1.192925 9 1 0 6.650758 1.566165 2.462588 10 1 0 5.496095 -0.688849 1.160785 11 1 0 6.540994 -0.692822 2.552346 12 6 0 4.218656 -0.237628 4.246020 13 1 0 3.706688 -0.766581 5.025450 14 6 0 4.324483 1.153683 4.313702 15 1 0 3.904761 1.674652 5.151666 16 6 0 2.837785 0.012506 1.840805 17 1 0 3.144881 -0.571252 1.007478 18 6 0 2.908345 1.375517 1.958363 19 1 0 3.255813 2.064707 1.223214 20 6 0 4.508504 -0.864250 3.064921 21 1 0 4.256027 -1.901947 2.943090 22 6 0 4.681791 1.848130 3.186370 23 1 0 4.597241 2.920453 3.184373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299071 0.000000 3 O 1.397960 1.396346 0.000000 4 O 3.432978 1.197934 2.279094 0.000000 5 O 1.182142 3.415605 2.264152 4.484251 0.000000 6 C 4.268697 3.858272 4.525857 4.530775 5.195000 7 C 3.856151 4.321596 4.535806 5.262181 4.496960 8 H 4.530289 3.975562 4.813364 4.604292 5.508486 9 H 5.279323 4.766048 5.465210 5.299805 6.173517 10 H 4.039061 4.722011 4.923230 5.730064 4.594321 11 H 4.755618 5.270547 5.423992 6.159464 5.276396 12 C 2.851445 3.328330 3.075976 4.180125 3.418954 13 H 2.974592 3.743624 3.127782 4.543681 3.245878 14 C 3.388030 2.830135 3.114977 3.374606 4.256506 15 H 3.847959 2.951139 3.207884 3.169776 4.680595 16 C 1.478706 2.309711 2.297184 3.481702 2.429791 17 H 2.217543 3.317698 3.284055 4.460477 2.816989 18 C 2.311728 1.481023 2.299599 2.442307 3.468724 19 H 3.316788 2.218186 3.283089 2.822889 4.443585 20 C 2.756833 3.719417 3.506432 4.762027 3.236184 21 H 2.846601 4.381220 3.882011 5.498291 2.923938 22 C 3.734632 2.772293 3.545851 3.260803 4.774964 23 H 4.428788 2.910462 3.972622 3.004497 5.541929 6 7 8 9 10 6 C 0.000000 7 C 1.558964 0.000000 8 H 1.081660 2.193830 0.000000 9 H 1.084953 2.170382 1.736251 0.000000 10 H 2.193960 1.081641 2.339344 2.848338 0.000000 11 H 2.166302 1.085205 2.913007 2.263433 1.740193 12 C 2.920833 2.496150 3.801248 3.514174 3.369589 13 H 3.992627 3.457836 4.861692 4.547253 4.259537 14 C 2.515141 2.893695 3.361051 3.001386 3.835164 15 H 3.474010 3.964211 4.256818 3.844919 4.903632 16 C 3.092768 2.800951 3.166580 4.164041 2.832126 17 H 3.312576 2.728973 3.220643 4.356268 2.359139 18 C 2.756404 3.183580 2.687116 3.781037 3.405024 19 H 2.707182 3.468913 2.252334 3.648321 3.550329 20 C 2.559819 1.517532 3.278698 3.295295 2.152170 21 H 3.528927 2.222809 4.141580 4.241865 2.487165 22 C 1.521920 2.557217 2.152544 2.116647 3.346991 23 H 2.218394 3.532278 2.518008 2.563592 4.234373 11 12 13 14 15 11 H 0.000000 12 C 2.910153 0.000000 13 H 3.762310 1.072107 0.000000 14 C 3.380071 1.396970 2.139081 0.000000 15 H 4.394442 2.139051 2.452505 1.072268 0.000000 16 C 3.836344 2.784678 3.391745 3.102866 3.855252 17 H 3.732959 3.428185 4.061758 3.911263 4.774494 18 C 4.222201 3.090716 3.825304 2.757223 3.358498 19 H 4.490320 3.919844 4.761983 3.394575 4.000752 20 C 2.103125 1.368087 2.120406 2.380204 3.341411 21 H 2.614525 2.113996 2.434553 3.349647 4.218205 22 C 3.211707 2.384898 3.342118 1.371423 2.120438 23 H 4.151313 3.353193 4.216263 2.114535 2.429360 16 17 18 19 20 16 C 0.000000 17 H 1.062787 0.000000 18 C 1.369890 2.179459 0.000000 19 H 2.183506 2.647098 1.065909 0.000000 20 C 2.249103 2.485637 2.966738 3.679662 0.000000 21 H 2.625181 2.598459 3.678003 4.437652 1.074897 22 C 2.929236 3.600427 2.208274 2.436043 2.720621 23 H 3.654726 4.363511 2.596593 2.525445 3.787627 21 22 23 21 H 0.000000 22 C 3.782002 0.000000 23 H 4.840474 1.075654 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 -1.436927 -1.168613 -0.232514 2 6 0 -1.466945 1.130189 -0.214181 3 8 0 -2.002752 -0.029985 0.348571 4 8 0 -1.887103 2.224291 0.033714 5 8 0 -1.833402 -2.259443 -0.008110 6 6 0 2.355899 0.758848 -0.580562 7 6 0 2.394324 -0.794984 -0.460154 8 1 0 2.254035 1.066537 -1.612521 9 1 0 3.298957 1.164336 -0.229357 10 1 0 2.417498 -1.260423 -1.436256 11 1 0 3.309672 -1.082118 0.047154 12 6 0 0.800772 -0.644179 1.455209 13 1 0 0.241177 -1.140358 2.223370 14 6 0 0.819266 0.751956 1.410580 15 1 0 0.285145 1.310763 2.153687 16 6 0 -0.333055 -0.682454 -1.087901 17 1 0 0.092347 -1.310739 -1.832083 18 6 0 -0.353174 0.687283 -1.084110 19 1 0 0.029307 1.335601 -1.838799 20 6 0 1.247862 -1.344587 0.368378 21 1 0 1.069218 -2.403124 0.313706 22 6 0 1.252225 1.374167 0.267688 23 1 0 1.107212 2.434858 0.163107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2354447 0.8983670 0.6742072 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1608799630 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609892866 A.U. after 13 cycles Convg = 0.6544D-08 -V/T = 2.0019 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 0.006333879 0.017509195 -0.002386790 2 6 -0.004184432 0.006956344 0.004258488 3 8 0.000888575 0.003496951 -0.000383734 4 8 0.002533685 -0.011118425 -0.003560290 5 8 -0.007011579 -0.017014213 0.002782467 6 6 -0.001148638 0.000574751 0.000925666 7 6 0.000333623 -0.000583963 -0.000272749 8 1 0.000200509 0.000062607 -0.000078561 9 1 -0.000264027 -0.000463699 0.000812772 10 1 -0.000053280 0.000274365 -0.000071565 11 1 -0.000068945 -0.000251249 -0.000145543 12 6 -0.000264048 0.001208204 0.001462664 13 1 -0.000056163 0.000104621 0.000087274 14 6 0.000478715 -0.000836401 0.000437268 15 1 0.000061710 0.000044587 -0.000085457 16 6 0.000173414 0.000679427 0.000441366 17 1 0.000563788 -0.001196158 -0.001394822 18 6 -0.000550755 0.000575859 -0.000433916 19 1 -0.000072935 -0.000506268 0.000389611 20 6 -0.000447197 -0.000369320 -0.001879804 21 1 0.000779897 0.000661785 0.000166713 22 6 0.001941550 0.001305376 -0.001183840 23 1 -0.000167346 -0.001114374 0.000112782 ------------------------------------------------------------------- Cartesian Forces: Max 0.017509195 RMS 0.003742497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018611434 RMS 0.001399833 Search for a saddle point. Step number 51 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 16 17 23 24 31 38 39 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02835 -0.00032 0.00293 0.00469 0.00764 Eigenvalues --- 0.00850 0.00919 0.01083 0.01090 0.01229 Eigenvalues --- 0.01331 0.01434 0.01595 0.02054 0.02188 Eigenvalues --- 0.02318 0.02436 0.02629 0.02982 0.02997 Eigenvalues --- 0.03163 0.03350 0.03408 0.03745 0.03918 Eigenvalues --- 0.04040 0.04411 0.04741 0.05524 0.06060 Eigenvalues --- 0.07137 0.08361 0.09509 0.09942 0.11727 Eigenvalues --- 0.12245 0.13317 0.13942 0.14028 0.17632 Eigenvalues --- 0.19619 0.20158 0.22298 0.25257 0.25685 Eigenvalues --- 0.27145 0.27839 0.28455 0.28896 0.29341 Eigenvalues --- 0.30544 0.30836 0.33704 0.37092 0.38610 Eigenvalues --- 0.39633 0.40428 0.40507 0.40618 0.40812 Eigenvalues --- 0.53189 0.68410 0.77402 Eigenvectors required to have negative eigenvalues: R28 R22 R23 R27 R29 1 0.34366 0.34106 0.24968 0.23616 0.23298 R24 R25 R30 R17 D91 1 0.22289 0.20901 0.18649 -0.12229 0.12113 RFO step: Lambda0=1.814908775D-07 Lambda=-8.34605075D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.03153242 RMS(Int)= 0.00161561 Iteration 2 RMS(Cart)= 0.00131670 RMS(Int)= 0.00034759 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00034758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64176 0.00039 0.00000 -0.00689 -0.00677 2.63500 R2 2.23392 0.01861 0.00000 0.01030 0.01030 2.24423 R3 2.79435 0.00061 0.00000 0.00366 0.00360 2.79795 R4 2.63871 -0.00323 0.00000 -0.00081 -0.00068 2.63803 R5 2.26377 -0.01192 0.00000 -0.00526 -0.00526 2.25850 R6 2.79873 0.00025 0.00000 -0.00166 -0.00170 2.79703 R7 2.94601 0.00021 0.00000 0.00071 0.00208 2.94809 R8 2.04404 0.00023 0.00000 -0.00063 0.00083 2.04487 R9 2.05026 -0.00017 0.00000 0.00030 0.00030 2.05056 R10 2.87601 -0.00110 0.00000 -0.00645 -0.00625 2.86976 R11 2.04400 -0.00002 0.00000 0.00011 0.00011 2.04412 R12 2.05074 -0.00002 0.00000 -0.00051 -0.00051 2.05023 R13 2.86772 -0.00013 0.00000 0.00002 0.00099 2.86871 R14 5.98397 -0.00024 0.00000 0.23218 0.23074 6.21471 R15 2.02599 0.00004 0.00000 0.00016 0.00016 2.02615 R16 2.63989 -0.00077 0.00000 -0.00018 -0.00018 2.63971 R17 2.58531 0.00151 0.00000 0.00382 0.00386 2.58917 R18 2.02629 -0.00007 0.00000 -0.00011 -0.00011 2.02619 R19 2.59161 0.00029 0.00000 -0.00171 -0.00174 2.58987 R20 2.00838 0.00146 0.00000 0.00332 0.00320 2.01158 R21 2.58872 -0.00055 0.00000 0.00007 0.00062 2.58934 R22 4.25019 0.00006 0.00000 -0.04463 -0.04471 4.20548 R23 4.96087 -0.00009 0.00000 -0.03771 -0.03763 4.92324 R24 5.53545 0.00010 0.00000 0.04407 0.04377 5.57922 R25 4.69717 0.00037 0.00000 -0.06082 -0.06033 4.63684 R26 2.01428 -0.00036 0.00000 -0.00184 -0.00173 2.01255 R27 5.60632 -0.00019 0.00000 -0.03577 -0.03676 5.56956 R28 4.17303 0.00054 0.00000 0.05005 0.04987 4.22291 R29 4.90685 0.00003 0.00000 0.04422 0.04434 4.95120 R30 4.60345 0.00011 0.00000 0.04071 0.04090 4.64436 R31 2.03126 -0.00071 0.00000 -0.00198 -0.00168 2.02958 R32 2.03269 -0.00094 0.00000 -0.00221 -0.00207 2.03062 A1 2.13758 0.00001 0.00000 0.00077 0.00082 2.13841 A2 1.84920 -0.00012 0.00000 0.00266 0.00256 1.85175 A3 2.29636 0.00011 0.00000 -0.00344 -0.00339 2.29297 A4 2.14226 -0.00121 0.00000 -0.00213 -0.00210 2.14016 A5 1.85128 0.00090 0.00000 0.00004 -0.00002 1.85126 A6 2.28955 0.00031 0.00000 0.00214 0.00217 2.29172 A7 1.93253 -0.00001 0.00000 -0.00098 -0.00082 1.93172 A8 1.93856 -0.00026 0.00000 0.00227 0.00321 1.94177 A9 1.90295 -0.00011 0.00000 -0.00580 -0.00538 1.89757 A10 1.95822 0.00049 0.00000 0.00607 0.00459 1.96280 A11 1.85915 0.00023 0.00000 0.00200 0.00156 1.86071 A12 1.92671 0.00003 0.00000 0.00449 0.00457 1.93128 A13 1.87425 -0.00040 0.00000 -0.00987 -0.00942 1.86484 A14 1.93876 0.00005 0.00000 -0.00031 0.00004 1.93880 A15 1.89718 0.00018 0.00000 0.00054 0.00085 1.89803 A16 1.96549 -0.00042 0.00000 -0.00098 -0.00204 1.96345 A17 1.86496 -0.00009 0.00000 -0.00139 -0.00158 1.86338 A18 1.93162 0.00030 0.00000 -0.00062 -0.00030 1.93132 A19 1.86103 -0.00002 0.00000 0.00290 0.00320 1.86423 A20 1.33025 -0.00003 0.00000 -0.06380 -0.06397 1.26628 A21 2.08556 0.00000 0.00000 -0.00079 -0.00074 2.08482 A22 2.09767 0.00024 0.00000 -0.00284 -0.00284 2.09483 A23 2.07367 -0.00023 0.00000 0.00118 0.00107 2.07474 A24 2.08529 -0.00002 0.00000 0.00000 0.00007 2.08536 A25 2.07628 0.00016 0.00000 -0.00065 -0.00082 2.07545 A26 2.09250 -0.00015 0.00000 0.00210 0.00220 2.09470 A27 2.10540 0.00032 0.00000 -0.00237 -0.00221 2.10319 A28 1.89249 -0.00045 0.00000 -0.00439 -0.00434 1.88815 A29 1.62421 0.00020 0.00000 0.02091 0.02128 1.64548 A30 1.44488 0.00041 0.00000 0.02952 0.02987 1.47475 A31 1.94672 -0.00024 0.00000 -0.01669 -0.01670 1.93003 A32 1.45402 0.00011 0.00000 0.04231 0.04178 1.49580 A33 1.00059 0.00003 0.00000 -0.02277 -0.02188 0.97871 A34 1.26149 -0.00009 0.00000 -0.02271 -0.02302 1.23847 A35 1.58486 -0.00020 0.00000 -0.01607 -0.01631 1.56856 A36 0.71777 -0.00013 0.00000 -0.02143 -0.02123 0.69654 A37 2.21294 0.00012 0.00000 0.00331 0.00310 2.21604 A38 1.34135 -0.00012 0.00000 -0.02418 -0.02384 1.31751 A39 2.12056 -0.00006 0.00000 0.01928 0.01911 2.13966 A40 2.29394 -0.00008 0.00000 0.00658 0.00568 2.29962 A41 1.07770 -0.00004 0.00000 -0.00370 -0.00384 1.07386 A42 1.49475 -0.00019 0.00000 -0.00091 -0.00097 1.49378 A43 1.88777 -0.00033 0.00000 0.00119 0.00112 1.88889 A44 2.09883 0.00032 0.00000 0.00332 0.00341 2.10224 A45 1.89978 -0.00015 0.00000 0.01888 0.01891 1.91869 A46 1.66507 0.00021 0.00000 -0.01544 -0.01521 1.64985 A47 1.51031 0.00038 0.00000 -0.02386 -0.02357 1.48674 A48 2.21546 0.00000 0.00000 0.00268 0.00250 2.21796 A49 2.29966 -0.00021 0.00000 -0.00495 -0.00550 2.29416 A50 2.17677 -0.00011 0.00000 -0.02594 -0.02612 2.15065 A51 1.29628 0.00002 0.00000 0.01149 0.01169 1.30796 A52 1.07128 -0.00002 0.00000 0.00295 0.00293 1.07421 A53 1.49298 -0.00023 0.00000 -0.00157 -0.00153 1.49145 A54 2.08887 -0.00008 0.00000 0.00672 0.00630 2.09517 A55 1.64175 0.00017 0.00000 -0.00135 -0.00173 1.64002 A56 1.43330 0.00004 0.00000 0.00565 0.00572 1.43902 A57 1.46294 0.00020 0.00000 -0.01339 -0.01417 1.44877 A58 2.04254 -0.00010 0.00000 -0.00648 -0.00573 2.03681 A59 1.70515 -0.00003 0.00000 0.00723 0.00737 1.71251 A60 2.14645 0.00028 0.00000 0.01333 0.01314 2.15959 A61 1.43230 0.00001 0.00000 0.01753 0.01777 1.45007 A62 2.08319 0.00008 0.00000 -0.00350 -0.00377 2.07942 A63 0.80429 0.00020 0.00000 0.00838 0.00861 0.81290 A64 1.46170 -0.00008 0.00000 -0.01331 -0.01330 1.44840 A65 2.16502 0.00004 0.00000 0.00674 0.00676 2.17178 A66 2.10597 -0.00005 0.00000 -0.00822 -0.00817 2.09780 A67 1.42091 0.00001 0.00000 0.01945 0.01899 1.43989 A68 1.63109 0.00004 0.00000 0.00708 0.00675 1.63784 A69 1.44617 0.00013 0.00000 -0.00211 -0.00229 1.44388 A70 2.02891 0.00014 0.00000 0.00450 0.00471 2.03362 A71 1.46688 0.00011 0.00000 -0.01734 -0.01715 1.44972 A72 1.71076 0.00000 0.00000 -0.00616 -0.00610 1.70466 A73 2.15910 -0.00011 0.00000 -0.00853 -0.00875 2.15035 A74 2.07813 -0.00011 0.00000 0.00344 0.00325 2.08138 A75 0.81897 -0.00020 0.00000 -0.00720 -0.00701 0.81196 A76 2.18264 -0.00009 0.00000 -0.00403 -0.00404 2.17860 A77 1.43423 0.00009 0.00000 0.01379 0.01396 1.44820 A78 3.55942 0.00043 0.00000 0.03994 0.03957 3.59899 A79 3.39195 -0.00007 0.00000 0.00280 0.00327 3.39522 D1 -3.00672 0.00008 0.00000 0.00784 0.00765 -2.99906 D2 0.14364 0.00003 0.00000 0.00877 0.00862 0.15226 D3 -2.85911 0.00008 0.00000 0.00348 0.00357 -2.85554 D4 -0.09115 0.00005 0.00000 -0.00422 -0.00406 -0.09521 D5 1.82396 0.00013 0.00000 0.00525 0.00479 1.82874 D6 2.20167 0.00005 0.00000 0.01204 0.01163 2.21330 D7 0.76355 0.00005 0.00000 -0.00223 -0.00203 0.76153 D8 0.29237 0.00001 0.00000 0.00449 0.00463 0.29699 D9 3.06032 -0.00001 0.00000 -0.00321 -0.00300 3.05732 D10 -1.30775 0.00007 0.00000 0.00625 0.00584 -1.30191 D11 -0.93004 -0.00001 0.00000 0.01305 0.01269 -0.91736 D12 -2.36816 -0.00001 0.00000 -0.00123 -0.00097 -2.36913 D13 3.01581 -0.00006 0.00000 -0.01378 -0.01367 3.00214 D14 -0.13884 -0.00008 0.00000 -0.00961 -0.00952 -0.14837 D15 0.07761 0.00009 0.00000 0.00672 0.00673 0.08433 D16 2.82550 0.00007 0.00000 0.02378 0.02376 2.84926 D17 -0.77653 0.00014 0.00000 0.00932 0.00908 -0.76745 D18 -1.85108 0.00009 0.00000 0.01286 0.01308 -1.83800 D19 -2.24417 0.00024 0.00000 0.02114 0.02135 -2.22282 D20 -3.07858 0.00006 0.00000 0.01134 0.01133 -3.06725 D21 -0.33069 0.00004 0.00000 0.02841 0.02836 -0.30233 D22 2.35047 0.00011 0.00000 0.01394 0.01368 2.36415 D23 1.27591 0.00006 0.00000 0.01748 0.01769 1.29360 D24 0.88282 0.00021 0.00000 0.02576 0.02596 0.90878 D25 0.10504 -0.00007 0.00000 -0.09741 -0.09734 0.00771 D26 2.15220 -0.00003 0.00000 -0.09895 -0.09872 2.05349 D27 -2.07284 -0.00019 0.00000 -0.09560 -0.09543 -2.16827 D28 -1.93843 -0.00013 0.00000 -0.09764 -0.09783 -2.03626 D29 0.10873 -0.00010 0.00000 -0.09918 -0.09921 0.00952 D30 2.16687 -0.00025 0.00000 -0.09583 -0.09592 2.07095 D31 2.27085 0.00013 0.00000 -0.08531 -0.08542 2.18543 D32 -1.96517 0.00017 0.00000 -0.08685 -0.08681 -2.05198 D33 0.09297 0.00002 0.00000 -0.08350 -0.08351 0.00946 D34 1.04161 0.00029 0.00000 -0.00765 -0.00823 1.03338 D35 3.11167 0.00015 0.00000 -0.01219 -0.01201 3.09966 D36 -1.14201 -0.00017 0.00000 -0.02045 -0.01994 -1.16195 D37 0.49334 0.00016 0.00000 0.06355 0.06347 0.55681 D38 -0.86434 0.00000 0.00000 0.06954 0.06967 -0.79468 D39 -1.27705 0.00014 0.00000 0.06792 0.06800 -1.20905 D40 -1.69119 0.00022 0.00000 0.07724 0.07737 -1.61383 D41 -3.04555 0.00008 0.00000 0.06371 0.06377 -2.98178 D42 2.66573 0.00019 0.00000 0.07432 0.07455 2.74028 D43 1.30805 0.00004 0.00000 0.08031 0.08074 1.38879 D44 0.89534 0.00018 0.00000 0.07869 0.07908 0.97442 D45 0.48120 0.00025 0.00000 0.08801 0.08845 0.56965 D46 -0.87316 0.00011 0.00000 0.07448 0.07485 -0.79831 D47 -1.59738 0.00026 0.00000 0.07350 0.07349 -1.52389 D48 -2.95506 0.00011 0.00000 0.07949 0.07968 -2.87538 D49 2.91542 0.00025 0.00000 0.07787 0.07802 2.99343 D50 2.50127 0.00032 0.00000 0.08720 0.08739 2.58866 D51 1.14691 0.00018 0.00000 0.07367 0.07379 1.22070 D52 -0.63133 -0.00006 0.00000 0.05820 0.05828 -0.57305 D53 1.13580 -0.00001 0.00000 0.06707 0.06704 1.20284 D54 1.52627 0.00027 0.00000 0.07859 0.07860 1.60487 D55 0.71605 0.00009 0.00000 0.06905 0.06899 0.78505 D56 2.90184 0.00022 0.00000 0.06795 0.06784 2.96969 D57 -2.81313 -0.00005 0.00000 0.05983 0.05999 -2.75313 D58 -1.04599 0.00001 0.00000 0.06870 0.06875 -0.97724 D59 -0.65552 0.00028 0.00000 0.08022 0.08031 -0.57521 D60 -1.46574 0.00010 0.00000 0.07068 0.07070 -1.39504 D61 0.72005 0.00023 0.00000 0.06959 0.06955 0.78960 D62 1.44798 -0.00009 0.00000 0.06017 0.06021 1.50820 D63 -3.06806 -0.00004 0.00000 0.06904 0.06897 -2.99909 D64 -2.67760 0.00024 0.00000 0.08055 0.08053 -2.59706 D65 2.79537 0.00006 0.00000 0.07101 0.07092 2.86630 D66 -1.30202 0.00019 0.00000 0.06992 0.06977 -1.23225 D67 -2.03798 0.00000 0.00000 0.02700 0.02699 -2.01099 D68 1.76101 -0.00002 0.00000 0.04935 0.04995 1.81096 D69 -0.43181 -0.00020 0.00000 0.00348 0.00299 -0.42883 D70 -0.69995 -0.00008 0.00000 0.00641 0.00592 -0.69403 D71 0.73882 -0.00017 0.00000 0.02006 0.02042 0.75924 D72 0.01543 -0.00010 0.00000 -0.01226 -0.01231 0.00311 D73 -2.86910 -0.00003 0.00000 -0.01885 -0.01897 -2.88807 D74 2.91330 -0.00003 0.00000 -0.02382 -0.02389 2.88941 D75 0.02877 0.00004 0.00000 -0.03042 -0.03055 -0.00178 D76 -2.78657 0.00015 0.00000 -0.00720 -0.00751 -2.79408 D77 1.76574 -0.00002 0.00000 -0.01148 -0.01141 1.75434 D78 1.74296 -0.00004 0.00000 -0.02948 -0.02982 1.71314 D79 2.13183 -0.00011 0.00000 -0.00036 -0.00009 2.13174 D80 -0.04568 -0.00018 0.00000 -0.01777 -0.01766 -0.06334 D81 0.60047 0.00011 0.00000 0.00415 0.00383 0.60431 D82 -1.13040 -0.00005 0.00000 -0.00013 -0.00006 -1.13046 D83 -1.15318 -0.00007 0.00000 -0.01813 -0.01848 -1.17165 D84 -0.76431 -0.00015 0.00000 0.01099 0.01125 -0.75306 D85 -2.94182 -0.00021 0.00000 -0.00642 -0.00632 -2.94814 D86 -0.59420 -0.00013 0.00000 -0.00264 -0.00239 -0.59660 D87 0.73795 -0.00003 0.00000 0.01154 0.01143 0.74938 D88 1.13149 -0.00010 0.00000 -0.00001 -0.00007 1.13142 D89 1.20026 -0.00008 0.00000 -0.01886 -0.01873 1.18153 D90 2.95568 -0.00011 0.00000 -0.00294 -0.00293 2.95276 D91 2.80553 -0.00008 0.00000 -0.00894 -0.00876 2.79677 D92 -2.14550 0.00002 0.00000 0.00523 0.00506 -2.14044 D93 -1.75196 -0.00005 0.00000 -0.00631 -0.00644 -1.75840 D94 -1.68319 -0.00002 0.00000 -0.02516 -0.02510 -1.70829 D95 0.07223 -0.00005 0.00000 -0.00925 -0.00930 0.06294 D96 0.00836 -0.00001 0.00000 -0.00170 -0.00181 0.00656 D97 -2.70577 -0.00007 0.00000 -0.02038 -0.02052 -2.72629 D98 1.78828 0.00010 0.00000 -0.03748 -0.03722 1.75107 D99 -2.67624 0.00010 0.00000 0.03056 0.03124 -2.64499 D100 0.89282 0.00004 0.00000 0.01188 0.01253 0.90535 D101 -0.89632 0.00021 0.00000 -0.00522 -0.00417 -0.90048 D102 2.74694 0.00001 0.00000 -0.01172 -0.01169 2.73525 D103 0.03281 -0.00004 0.00000 -0.03040 -0.03041 0.00240 D104 -1.75633 0.00013 0.00000 -0.04750 -0.04710 -1.80343 D105 -1.68030 -0.00013 0.00000 -0.04198 -0.04253 -1.72283 D106 1.88876 -0.00019 0.00000 -0.06066 -0.06124 1.82751 D107 0.09962 -0.00002 0.00000 -0.07776 -0.07794 0.02168 D108 -3.09741 0.00038 0.00000 0.02403 0.02459 -3.07282 D109 -0.99076 0.00032 0.00000 0.03181 0.03191 -0.95886 D110 -0.36917 -0.00010 0.00000 -0.02095 -0.02036 -0.38953 D111 1.73748 -0.00016 0.00000 -0.01318 -0.01305 1.72443 D112 -1.12745 0.00000 0.00000 -0.00623 -0.00581 -1.13326 D113 0.97920 -0.00005 0.00000 0.00155 0.00150 0.98070 D114 2.59487 0.00019 0.00000 0.01191 0.01197 2.60684 D115 0.46037 0.00027 0.00000 0.02043 0.02055 0.48093 D116 -2.14842 0.00037 0.00000 -0.00821 -0.00825 -2.15666 D117 -1.66144 0.00036 0.00000 0.03052 0.03051 -1.63094 D118 -0.48941 -0.00016 0.00000 -0.00285 -0.00212 -0.49153 D119 -2.62391 -0.00007 0.00000 0.00566 0.00647 -2.61744 D120 1.05049 0.00003 0.00000 -0.02298 -0.02234 1.02815 D121 1.53746 0.00001 0.00000 0.01575 0.01642 1.55388 D122 -0.06086 0.00004 0.00000 0.01311 0.01327 -0.04759 D123 -2.19536 0.00013 0.00000 0.02163 0.02186 -2.17350 D124 1.47904 0.00023 0.00000 -0.00701 -0.00694 1.47210 D125 1.96601 0.00022 0.00000 0.03172 0.03181 1.99782 D126 1.17156 -0.00018 0.00000 -0.02213 -0.02229 1.14927 D127 -0.96294 -0.00010 0.00000 -0.01361 -0.01370 -0.97664 D128 2.71145 0.00000 0.00000 -0.04226 -0.04250 2.66895 D129 -3.08476 -0.00001 0.00000 -0.00353 -0.00375 -3.08851 D130 1.19032 -0.00021 0.00000 -0.02213 -0.02217 1.16815 D131 -0.94418 -0.00012 0.00000 -0.01361 -0.01358 -0.95776 D132 2.73021 -0.00002 0.00000 -0.04225 -0.04238 2.68783 D133 -3.06600 -0.00004 0.00000 -0.00352 -0.00363 -3.06963 D134 -2.61903 -0.00025 0.00000 0.00733 0.00762 -2.61141 D135 -0.50372 -0.00038 0.00000 0.01362 0.01347 -0.49025 D136 2.18060 -0.00011 0.00000 -0.01312 -0.01337 2.16723 D137 1.59441 -0.00027 0.00000 0.02317 0.02317 1.61758 D138 0.03671 -0.00003 0.00000 0.00244 0.00259 0.03931 D139 2.15203 -0.00016 0.00000 0.00873 0.00844 2.16046 D140 -1.44684 0.00011 0.00000 -0.01801 -0.01839 -1.46524 D141 -2.03304 -0.00005 0.00000 0.01828 0.01814 -2.01490 D142 -1.12128 0.00008 0.00000 -0.02090 -0.02046 -1.14174 D143 0.99404 -0.00005 0.00000 -0.01461 -0.01462 0.97942 D144 -2.60483 0.00022 0.00000 -0.04135 -0.04145 -2.64629 D145 3.09216 0.00005 0.00000 -0.00507 -0.00492 3.08724 D146 -1.13905 0.00009 0.00000 -0.02063 -0.02027 -1.15932 D147 0.97627 -0.00004 0.00000 -0.01434 -0.01442 0.96184 D148 -2.62260 0.00023 0.00000 -0.04108 -0.04126 -2.66386 D149 3.07439 0.00007 0.00000 -0.00480 -0.00472 3.06967 D150 3.03375 -0.00045 0.00000 0.02349 0.02339 3.05714 D151 0.91087 -0.00040 0.00000 0.03143 0.03136 0.94222 D152 1.13923 -0.00017 0.00000 -0.00622 -0.00623 1.13300 D153 -0.98365 -0.00012 0.00000 0.00171 0.00174 -0.98192 Item Value Threshold Converged? Maximum Force 0.018611 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.191021 0.001800 NO RMS Displacement 0.031822 0.001200 NO Predicted change in Energy=-4.817933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.786058 -0.478516 2.800270 2 6 0 1.917120 1.808652 2.940069 3 8 0 1.367362 0.653422 3.498629 4 8 0 1.592179 2.906939 3.281477 5 8 0 1.335802 -1.558130 3.005410 6 6 0 5.674965 1.263485 2.213136 7 6 0 5.582848 -0.291893 2.134973 8 1 0 5.557942 1.712996 1.235802 9 1 0 6.664916 1.536595 2.563672 10 1 0 5.427268 -0.621825 1.116634 11 1 0 6.528093 -0.713967 2.459701 12 6 0 4.232109 -0.240149 4.241458 13 1 0 3.731736 -0.780239 5.020895 14 6 0 4.317814 1.152081 4.316394 15 1 0 3.884806 1.663128 5.153636 16 6 0 2.831065 -0.016683 1.858529 17 1 0 3.127039 -0.627002 1.038145 18 6 0 2.905168 1.349199 1.938356 19 1 0 3.268294 2.017230 1.192645 20 6 0 4.511970 -0.857098 3.050533 21 1 0 4.277177 -1.898535 2.933153 22 6 0 4.680936 1.854825 3.197214 23 1 0 4.580682 2.924688 3.193425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295181 0.000000 3 O 1.394380 1.395986 0.000000 4 O 3.424975 1.195149 2.275090 0.000000 5 O 1.187594 3.417224 2.266104 4.480936 0.000000 6 C 4.301499 3.866140 4.536531 4.528955 5.236177 7 C 3.859153 4.300934 4.530287 5.241415 4.516460 8 H 4.634371 4.021102 4.878938 4.619259 5.626566 9 H 5.283929 4.770456 5.451441 5.303371 6.178342 10 H 4.014172 4.642550 4.876781 5.643281 4.602633 11 H 4.760076 5.277825 5.438958 6.176530 5.288695 12 C 2.849036 3.354158 3.091446 4.218407 3.413720 13 H 2.967806 3.784841 3.156413 4.604189 3.226111 14 C 3.371537 2.844062 3.102026 3.402891 4.237489 15 H 3.811786 2.965273 3.177433 3.210636 4.635601 16 C 1.480610 2.310167 2.298128 3.479538 2.434585 17 H 2.219316 3.318679 3.284803 4.458371 2.818805 18 C 2.309945 1.480124 2.298565 2.440178 3.471898 19 H 3.318167 2.218709 3.284977 2.822085 4.450151 20 C 2.763431 3.721784 3.517246 4.769328 3.252925 21 H 2.870503 4.394673 3.911428 5.515716 2.961888 22 C 3.739300 2.776137 3.537512 3.264118 4.782779 23 H 4.421119 2.899015 3.946799 2.989852 5.537170 6 7 8 9 10 6 C 0.000000 7 C 1.560063 0.000000 8 H 1.082098 2.197432 0.000000 9 H 1.085111 2.167492 1.737742 0.000000 10 H 2.195009 1.081700 2.341509 2.878275 0.000000 11 H 2.167703 1.084935 2.886048 2.257113 1.739004 12 C 2.908064 2.502889 3.821855 3.448236 3.367285 13 H 3.979505 3.463185 4.886530 4.473165 4.259481 14 C 2.505587 2.905851 3.367876 2.954450 3.823100 15 H 3.465677 3.977157 4.260433 3.801701 4.888515 16 C 3.138844 2.779293 3.288683 4.196226 2.767106 17 H 3.383264 2.710411 3.379933 4.418706 2.301574 18 C 2.784713 3.146714 2.768237 3.815998 3.304716 19 H 2.720588 3.402527 2.310175 3.694288 3.410507 20 C 2.559427 1.518054 3.315523 3.256068 2.152461 21 H 3.531375 2.218822 4.191004 4.199754 2.500488 22 C 1.518613 2.559336 2.153228 2.106851 3.319581 23 H 2.217660 3.531437 2.501104 2.582135 4.196132 11 12 13 14 15 11 H 0.000000 12 C 2.944606 0.000000 13 H 3.792588 1.072191 0.000000 14 C 3.437263 1.396876 2.138613 0.000000 15 H 4.460362 2.138960 2.451753 1.072212 0.000000 16 C 3.809938 2.773303 3.375616 3.101214 3.845759 17 H 3.687215 3.410580 4.031308 3.915355 4.770343 18 C 4.201671 3.096947 3.836635 2.772993 3.375836 19 H 4.437472 3.914072 4.764044 3.407020 4.024292 20 C 2.105783 1.370128 2.120613 2.382625 3.341843 21 H 2.587273 2.112803 2.430382 3.349815 4.215441 22 C 3.248785 2.383445 3.342209 1.370501 2.120886 23 H 4.191726 3.352025 4.217445 2.114781 2.432736 16 17 18 19 20 16 C 0.000000 17 H 1.064481 0.000000 18 C 1.370218 2.182882 0.000000 19 H 2.184347 2.652505 1.064993 0.000000 20 C 2.225446 2.453709 2.947286 3.641461 0.000000 21 H 2.605268 2.555518 3.663305 4.402321 1.074010 22 C 2.952396 3.638083 2.234666 2.457688 2.721139 23 H 3.673523 4.401456 2.620060 2.559095 3.785109 21 22 23 21 H 0.000000 22 C 3.784239 0.000000 23 H 4.839766 1.074556 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 -1.458106 -1.147439 -0.220631 2 6 0 -1.452762 1.147735 -0.222826 3 8 0 -2.000925 0.000992 0.354475 4 8 0 -1.863902 2.245610 0.009584 5 8 0 -1.874519 -2.235313 0.010694 6 6 0 2.382021 0.765554 -0.531717 7 6 0 2.373669 -0.794383 -0.513741 8 1 0 2.345132 1.146403 -1.543908 9 1 0 3.316071 1.113827 -0.103087 10 1 0 2.340341 -1.194958 -1.517983 11 1 0 3.299532 -1.142958 -0.068368 12 6 0 0.811421 -0.686141 1.438724 13 1 0 0.259785 -1.203433 2.198789 14 6 0 0.821612 0.710657 1.427894 15 1 0 0.280183 1.248172 2.181266 16 6 0 -0.344832 -0.688322 -1.082046 17 1 0 0.063507 -1.331242 -1.825709 18 6 0 -0.345401 0.681885 -1.087408 19 1 0 0.060221 1.321240 -1.836346 20 6 0 1.242391 -1.359564 0.326062 21 1 0 1.071542 -2.417594 0.256208 22 6 0 1.264176 1.361413 0.305874 23 1 0 1.113324 2.421857 0.220005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364576 0.8953638 0.6724930 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7193692018 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610294245 A.U. after 13 cycles Convg = 0.5076D-08 -V/T = 2.0019 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 0.002808130 0.006766024 -0.001221652 2 6 -0.002044258 0.004227009 0.001957846 3 8 0.000172282 0.002232960 -0.000307789 4 8 0.001527784 -0.006248416 -0.001579571 5 8 -0.002863190 -0.007257625 0.001390824 6 6 -0.000056291 0.000432729 0.000353305 7 6 -0.000035177 -0.000196237 -0.000181201 8 1 -0.000265364 -0.000385011 0.000148521 9 1 -0.000104413 0.000004067 0.000147986 10 1 0.000003892 0.000036960 -0.000002104 11 1 0.000003190 -0.000027552 -0.000029588 12 6 -0.000577707 0.000710782 0.000388776 13 1 0.000130719 -0.000002359 0.000110838 14 6 0.000243201 -0.000349905 0.000100652 15 1 0.000059012 0.000001633 -0.000002694 16 6 -0.000099438 0.000812548 0.000116384 17 1 -0.000173737 -0.000110588 -0.000567991 18 6 0.000329307 0.000140793 -0.000149958 19 1 -0.000046958 -0.000143470 -0.000191289 20 6 0.000531623 -0.000117663 -0.000216934 21 1 0.000263485 -0.000072178 -0.000067744 22 6 0.000417478 -0.000010259 -0.000268292 23 1 -0.000223570 -0.000444243 0.000071676 ------------------------------------------------------------------- Cartesian Forces: Max 0.007257625 RMS 0.001689199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007923513 RMS 0.000652899 Search for a saddle point. Step number 52 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02827 -0.00477 0.00156 0.00322 0.00758 Eigenvalues --- 0.00862 0.00883 0.01091 0.01101 0.01225 Eigenvalues --- 0.01338 0.01435 0.01598 0.02040 0.02172 Eigenvalues --- 0.02307 0.02436 0.02628 0.02961 0.03003 Eigenvalues --- 0.03163 0.03343 0.03401 0.03735 0.03908 Eigenvalues --- 0.04053 0.04393 0.04737 0.05531 0.06051 Eigenvalues --- 0.07140 0.08337 0.09504 0.09909 0.11687 Eigenvalues --- 0.12250 0.13277 0.13916 0.14007 0.17593 Eigenvalues --- 0.19407 0.20122 0.22298 0.25237 0.25579 Eigenvalues --- 0.27044 0.27791 0.28332 0.28757 0.29344 Eigenvalues --- 0.30395 0.30641 0.33557 0.37001 0.38556 Eigenvalues --- 0.39632 0.40426 0.40503 0.40618 0.40805 Eigenvalues --- 0.53063 0.70606 0.80569 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R24 1 0.35076 0.32991 0.24300 0.23496 0.22796 R27 R25 R30 D91 R17 1 0.22764 0.19177 0.18562 0.12260 -0.12161 RFO step: Lambda0=4.227520518D-07 Lambda=-4.78471017D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.03505953 RMS(Int)= 0.00079463 Iteration 2 RMS(Cart)= 0.00062973 RMS(Int)= 0.00043951 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00043951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 0.00058 0.00000 0.00394 0.00406 2.63906 R2 2.24423 0.00792 0.00000 0.02323 0.02323 2.26746 R3 2.79795 0.00029 0.00000 0.00094 0.00081 2.79876 R4 2.63803 -0.00165 0.00000 -0.00650 -0.00629 2.63174 R5 2.25850 -0.00661 0.00000 -0.02690 -0.02690 2.23160 R6 2.79703 -0.00002 0.00000 -0.00208 -0.00207 2.79495 R7 2.94809 0.00005 0.00000 -0.00390 -0.00382 2.94427 R8 2.04487 -0.00011 0.00000 -0.00267 -0.00319 2.04168 R9 2.05056 -0.00005 0.00000 0.00048 0.00048 2.05104 R10 2.86976 -0.00038 0.00000 -0.00430 -0.00449 2.86527 R11 2.04412 -0.00001 0.00000 -0.00017 -0.00017 2.04395 R12 2.05023 0.00000 0.00000 -0.00045 -0.00045 2.04978 R13 2.86871 -0.00007 0.00000 0.00094 0.00095 2.86966 R14 6.21471 -0.00027 0.00000 -0.04382 -0.04398 6.17073 R15 2.02615 0.00002 0.00000 -0.00002 -0.00002 2.02612 R16 2.63971 -0.00043 0.00000 -0.00563 -0.00475 2.63496 R17 2.58917 0.00058 0.00000 0.01487 0.01530 2.60447 R18 2.02619 -0.00003 0.00000 -0.00022 -0.00022 2.02596 R19 2.58987 0.00003 0.00000 -0.00006 0.00035 2.59023 R20 2.01158 0.00032 0.00000 -0.00466 -0.00426 2.00732 R21 2.58934 -0.00033 0.00000 0.00013 0.00112 2.59045 R22 4.20548 0.00017 0.00000 -0.09918 -0.09906 4.10642 R23 4.92324 0.00017 0.00000 -0.13367 -0.13349 4.78975 R24 5.57922 -0.00007 0.00000 0.03731 0.03611 5.61533 R25 4.63684 0.00029 0.00000 -0.10957 -0.10938 4.52746 R26 2.01255 -0.00002 0.00000 0.00297 0.00381 2.01636 R27 5.56956 -0.00011 0.00000 -0.07082 -0.07207 5.49750 R28 4.22291 0.00012 0.00000 0.06445 0.06431 4.28722 R29 4.95120 -0.00011 0.00000 0.08709 0.08732 5.03852 R30 4.64436 0.00011 0.00000 0.00557 0.00582 4.65018 R31 2.02958 -0.00004 0.00000 -0.00026 0.00013 2.02972 R32 2.03062 -0.00032 0.00000 0.00129 0.00185 2.03247 A1 2.13841 0.00023 0.00000 0.00831 0.00846 2.14687 A2 1.85175 -0.00025 0.00000 -0.00395 -0.00432 1.84743 A3 2.29297 0.00002 0.00000 -0.00424 -0.00409 2.28888 A4 2.14016 -0.00075 0.00000 -0.01132 -0.01126 2.12890 A5 1.85126 0.00050 0.00000 0.00352 0.00338 1.85464 A6 2.29172 0.00025 0.00000 0.00775 0.00781 2.29954 A7 1.93172 -0.00001 0.00000 -0.00053 -0.00040 1.93132 A8 1.94177 -0.00012 0.00000 0.00297 0.00279 1.94456 A9 1.89757 0.00001 0.00000 -0.00145 -0.00125 1.89632 A10 1.96280 0.00012 0.00000 0.00236 0.00233 1.96513 A11 1.86071 0.00008 0.00000 -0.00247 -0.00256 1.85816 A12 1.93128 0.00002 0.00000 -0.00112 -0.00110 1.93018 A13 1.86484 -0.00010 0.00000 -0.00074 -0.00067 1.86417 A14 1.93880 0.00004 0.00000 0.00158 0.00137 1.94017 A15 1.89803 0.00004 0.00000 -0.00129 -0.00106 1.89697 A16 1.96345 -0.00014 0.00000 -0.00565 -0.00566 1.95778 A17 1.86338 -0.00003 0.00000 0.00091 0.00090 1.86428 A18 1.93132 0.00008 0.00000 0.00124 0.00128 1.93260 A19 1.86423 0.00002 0.00000 0.00358 0.00354 1.86777 A20 1.26628 0.00009 0.00000 0.00734 0.00733 1.27361 A21 2.08482 0.00000 0.00000 0.00127 0.00121 2.08603 A22 2.09483 0.00011 0.00000 0.00026 0.00027 2.09510 A23 2.07474 -0.00010 0.00000 -0.00511 -0.00523 2.06951 A24 2.08536 -0.00003 0.00000 0.00200 0.00198 2.08734 A25 2.07545 0.00007 0.00000 -0.00148 -0.00157 2.07388 A26 2.09470 -0.00004 0.00000 0.00030 0.00036 2.09506 A27 2.10319 0.00010 0.00000 -0.00252 -0.00254 2.10065 A28 1.88815 -0.00009 0.00000 0.00016 -0.00017 1.88798 A29 1.64548 0.00006 0.00000 -0.00948 -0.00855 1.63694 A30 1.47475 0.00012 0.00000 -0.03519 -0.03484 1.43991 A31 1.93003 -0.00008 0.00000 0.03963 0.04005 1.97008 A32 1.49580 0.00005 0.00000 -0.04543 -0.04565 1.45014 A33 0.97871 -0.00002 0.00000 0.03709 0.03716 1.01586 A34 1.23847 -0.00007 0.00000 0.00917 0.00904 1.24752 A35 1.56856 -0.00009 0.00000 0.02168 0.02186 1.59042 A36 0.69654 -0.00005 0.00000 0.00111 0.00095 0.69749 A37 2.21604 -0.00001 0.00000 0.00619 0.00665 2.22269 A38 1.31751 0.00000 0.00000 0.00108 0.00174 1.31925 A39 2.13966 0.00000 0.00000 -0.04534 -0.04581 2.09386 A40 2.29962 -0.00004 0.00000 0.02169 0.01996 2.31957 A41 1.07386 -0.00005 0.00000 -0.00237 -0.00236 1.07150 A42 1.49378 -0.00008 0.00000 0.01122 0.01160 1.50538 A43 1.88889 -0.00015 0.00000 -0.00136 -0.00196 1.88693 A44 2.10224 0.00014 0.00000 0.00101 0.00100 2.10324 A45 1.91869 -0.00008 0.00000 -0.03939 -0.03888 1.87981 A46 1.64985 0.00003 0.00000 0.01102 0.01183 1.66169 A47 1.48674 0.00009 0.00000 0.03671 0.03725 1.52398 A48 2.21796 0.00000 0.00000 0.01375 0.01377 2.23173 A49 2.29416 -0.00003 0.00000 -0.01848 -0.02015 2.27401 A50 2.15065 -0.00004 0.00000 0.02721 0.02631 2.17696 A51 1.30796 0.00005 0.00000 -0.04405 -0.04331 1.26465 A52 1.07421 -0.00004 0.00000 0.00396 0.00405 1.07827 A53 1.49145 -0.00010 0.00000 -0.00447 -0.00419 1.48726 A54 2.09517 0.00000 0.00000 -0.00568 -0.00616 2.08901 A55 1.64002 0.00004 0.00000 0.01429 0.01442 1.65444 A56 1.43902 0.00001 0.00000 -0.01107 -0.01134 1.42768 A57 1.44877 0.00005 0.00000 0.03364 0.03407 1.48284 A58 2.03681 -0.00005 0.00000 0.00269 0.00280 2.03961 A59 1.71251 -0.00004 0.00000 0.02765 0.02754 1.74005 A60 2.15959 0.00001 0.00000 0.03977 0.03942 2.19901 A61 1.45007 0.00000 0.00000 0.00335 0.00318 1.45325 A62 2.07942 0.00005 0.00000 -0.00403 -0.00375 2.07566 A63 0.81290 -0.00001 0.00000 0.01423 0.01502 0.82792 A64 1.44840 -0.00002 0.00000 -0.01100 -0.01036 1.43804 A65 2.17178 -0.00003 0.00000 -0.02194 -0.02245 2.14934 A66 2.09780 0.00003 0.00000 0.00854 0.00830 2.10609 A67 1.43989 0.00004 0.00000 -0.02155 -0.02114 1.41875 A68 1.63784 0.00001 0.00000 0.00107 0.00109 1.63893 A69 1.44388 0.00000 0.00000 0.02401 0.02438 1.46826 A70 2.03362 0.00002 0.00000 -0.00712 -0.00722 2.02641 A71 1.44972 0.00008 0.00000 -0.00348 -0.00349 1.44624 A72 1.70466 0.00004 0.00000 -0.02935 -0.02943 1.67522 A73 2.15035 0.00003 0.00000 -0.03255 -0.03361 2.11675 A74 2.08138 -0.00006 0.00000 0.00377 0.00409 2.08547 A75 0.81196 -0.00007 0.00000 -0.00134 -0.00086 0.81110 A76 2.17860 -0.00009 0.00000 0.01564 0.01502 2.19362 A77 1.44820 0.00000 0.00000 -0.00667 -0.00612 1.44207 A78 3.59899 0.00014 0.00000 -0.04796 -0.04819 3.55080 A79 3.39522 0.00000 0.00000 0.00756 0.00649 3.40171 D1 -2.99906 -0.00002 0.00000 0.03599 0.03554 -2.96353 D2 0.15226 -0.00006 0.00000 0.02489 0.02442 0.17668 D3 -2.85554 0.00011 0.00000 -0.05717 -0.05728 -2.91282 D4 -0.09521 0.00009 0.00000 -0.04651 -0.04612 -0.14133 D5 1.82874 0.00007 0.00000 -0.03970 -0.04020 1.78854 D6 2.21330 0.00007 0.00000 -0.03590 -0.03682 2.17648 D7 0.76153 0.00009 0.00000 -0.02866 -0.02839 0.73313 D8 0.29699 0.00006 0.00000 -0.06975 -0.06976 0.22723 D9 3.05732 0.00004 0.00000 -0.05908 -0.05860 2.99872 D10 -1.30191 0.00002 0.00000 -0.05227 -0.05268 -1.35459 D11 -0.91736 0.00002 0.00000 -0.04848 -0.04930 -0.96665 D12 -2.36913 0.00005 0.00000 -0.04123 -0.04087 -2.41000 D13 3.00214 0.00003 0.00000 0.00923 0.00967 3.01181 D14 -0.14837 0.00001 0.00000 0.00382 0.00420 -0.14417 D15 0.08433 0.00003 0.00000 -0.03396 -0.03412 0.05021 D16 2.84926 -0.00002 0.00000 0.00154 0.00137 2.85063 D17 -0.76745 0.00000 0.00000 -0.01350 -0.01374 -0.78119 D18 -1.83800 0.00002 0.00000 -0.02606 -0.02546 -1.86345 D19 -2.22282 0.00006 0.00000 -0.02746 -0.02635 -2.24917 D20 -3.06725 0.00001 0.00000 -0.04017 -0.04049 -3.10774 D21 -0.30233 -0.00004 0.00000 -0.00467 -0.00499 -0.30732 D22 2.36415 -0.00002 0.00000 -0.01971 -0.02010 2.34405 D23 1.29360 0.00000 0.00000 -0.03227 -0.03182 1.26178 D24 0.90878 0.00004 0.00000 -0.03368 -0.03271 0.87607 D25 0.00771 0.00000 0.00000 0.03354 0.03349 0.04119 D26 2.05349 0.00001 0.00000 0.03478 0.03473 2.08822 D27 -2.16827 -0.00003 0.00000 0.03495 0.03502 -2.13325 D28 -2.03626 -0.00003 0.00000 0.03572 0.03575 -2.00051 D29 0.00952 -0.00003 0.00000 0.03696 0.03700 0.04651 D30 2.07095 -0.00006 0.00000 0.03713 0.03728 2.10823 D31 2.18543 0.00001 0.00000 0.03615 0.03598 2.22141 D32 -2.05198 0.00002 0.00000 0.03739 0.03722 -2.01475 D33 0.00946 -0.00001 0.00000 0.03756 0.03751 0.04697 D34 1.03338 0.00009 0.00000 -0.01518 -0.01505 1.01833 D35 3.09966 0.00008 0.00000 -0.01679 -0.01657 3.08309 D36 -1.16195 0.00002 0.00000 -0.01964 -0.01936 -1.18130 D37 0.55681 0.00008 0.00000 -0.02517 -0.02511 0.53170 D38 -0.79468 -0.00003 0.00000 -0.00530 -0.00514 -0.79982 D39 -1.20905 0.00002 0.00000 0.00699 0.00730 -1.20175 D40 -1.61383 0.00004 0.00000 -0.00360 -0.00266 -1.61648 D41 -2.98178 0.00004 0.00000 -0.01050 -0.01013 -2.99191 D42 2.74028 0.00002 0.00000 -0.02035 -0.02052 2.71976 D43 1.38879 -0.00009 0.00000 -0.00048 -0.00055 1.38824 D44 0.97442 -0.00004 0.00000 0.01181 0.01188 0.98630 D45 0.56965 -0.00002 0.00000 0.00122 0.00193 0.57157 D46 -0.79831 -0.00002 0.00000 -0.00568 -0.00554 -0.80386 D47 -1.52389 0.00006 0.00000 -0.02428 -0.02450 -1.54839 D48 -2.87538 -0.00005 0.00000 -0.00441 -0.00452 -2.87990 D49 2.99343 0.00000 0.00000 0.00788 0.00791 3.00134 D50 2.58866 0.00002 0.00000 -0.00271 -0.00204 2.58662 D51 1.22070 0.00002 0.00000 -0.00961 -0.00952 1.21118 D52 -0.57305 0.00002 0.00000 -0.03883 -0.03881 -0.61187 D53 1.20284 -0.00001 0.00000 0.00111 0.00092 1.20376 D54 1.60487 0.00004 0.00000 -0.00004 -0.00075 1.60412 D55 0.78505 0.00005 0.00000 -0.01265 -0.01301 0.77204 D56 2.96969 0.00003 0.00000 -0.01927 -0.01955 2.95014 D57 -2.75313 0.00001 0.00000 -0.03763 -0.03736 -2.79049 D58 -0.97724 -0.00001 0.00000 0.00231 0.00238 -0.97487 D59 -0.57521 0.00003 0.00000 0.00116 0.00070 -0.57451 D60 -1.39504 0.00004 0.00000 -0.01145 -0.01155 -1.40659 D61 0.78960 0.00003 0.00000 -0.01807 -0.01810 0.77151 D62 1.50820 0.00000 0.00000 -0.04137 -0.04111 1.46708 D63 -2.99909 -0.00003 0.00000 -0.00143 -0.00138 -3.00047 D64 -2.59706 0.00001 0.00000 -0.00259 -0.00305 -2.60011 D65 2.86630 0.00003 0.00000 -0.01519 -0.01530 2.85099 D66 -1.23225 0.00001 0.00000 -0.02182 -0.02185 -1.25410 D67 -2.01099 -0.00005 0.00000 0.00919 0.00959 -2.00140 D68 1.81096 0.00000 0.00000 -0.01785 -0.01765 1.79331 D69 -0.42883 -0.00007 0.00000 0.01358 0.01344 -0.41538 D70 -0.69403 -0.00005 0.00000 0.00782 0.00749 -0.68654 D71 0.75924 -0.00007 0.00000 -0.00056 -0.00054 0.75870 D72 0.00311 -0.00006 0.00000 0.00679 0.00677 0.00989 D73 -2.88807 -0.00004 0.00000 0.00310 0.00330 -2.88477 D74 2.88941 0.00004 0.00000 -0.00875 -0.00899 2.88042 D75 -0.00178 0.00006 0.00000 -0.01244 -0.01246 -0.01424 D76 -2.79408 0.00006 0.00000 0.01026 0.01002 -2.78406 D77 1.75434 0.00004 0.00000 -0.02210 -0.02228 1.73206 D78 1.71314 0.00004 0.00000 0.00136 0.00233 1.71547 D79 2.13174 0.00001 0.00000 -0.03299 -0.03344 2.09830 D80 -0.06334 0.00003 0.00000 -0.00826 -0.00817 -0.07151 D81 0.60431 -0.00002 0.00000 0.02574 0.02573 0.63003 D82 -1.13046 -0.00004 0.00000 -0.00661 -0.00657 -1.13703 D83 -1.17165 -0.00004 0.00000 0.01685 0.01803 -1.15362 D84 -0.75306 -0.00007 0.00000 -0.01750 -0.01773 -0.77079 D85 -2.94814 -0.00005 0.00000 0.00723 0.00754 -2.94060 D86 -0.59660 -0.00008 0.00000 0.01261 0.01258 -0.58402 D87 0.74938 0.00001 0.00000 -0.01731 -0.01706 0.73232 D88 1.13142 -0.00004 0.00000 -0.00209 -0.00241 1.12901 D89 1.18153 -0.00004 0.00000 0.02917 0.02816 1.20969 D90 2.95276 -0.00006 0.00000 -0.00006 -0.00041 2.95234 D91 2.79677 -0.00006 0.00000 0.00865 0.00886 2.80563 D92 -2.14044 0.00003 0.00000 -0.02127 -0.02078 -2.16122 D93 -1.75840 -0.00002 0.00000 -0.00605 -0.00613 -1.76453 D94 -1.70829 -0.00002 0.00000 0.02521 0.02444 -1.68385 D95 0.06294 -0.00004 0.00000 -0.00402 -0.00413 0.05880 D96 0.00656 -0.00002 0.00000 0.04938 0.04925 0.05581 D97 -2.72629 0.00001 0.00000 0.01475 0.01432 -2.71196 D98 1.75107 -0.00005 0.00000 0.09119 0.08995 1.84102 D99 -2.64499 0.00007 0.00000 0.01755 0.01727 -2.62772 D100 0.90535 0.00009 0.00000 -0.01708 -0.01765 0.88769 D101 -0.90048 0.00003 0.00000 0.05937 0.05798 -0.84251 D102 2.73525 -0.00001 0.00000 0.05834 0.05866 2.79391 D103 0.00240 0.00001 0.00000 0.02371 0.02374 0.02614 D104 -1.80343 -0.00005 0.00000 0.10015 0.09936 -1.70406 D105 -1.72283 -0.00008 0.00000 0.08897 0.09003 -1.63280 D106 1.82751 -0.00005 0.00000 0.05434 0.05510 1.88261 D107 0.02168 -0.00011 0.00000 0.13079 0.13073 0.15241 D108 -3.07282 0.00010 0.00000 -0.05423 -0.05423 -3.12705 D109 -0.95886 0.00010 0.00000 -0.05245 -0.05218 -1.01104 D110 -0.38953 -0.00005 0.00000 -0.00614 -0.00615 -0.39569 D111 1.72443 -0.00005 0.00000 -0.00436 -0.00411 1.72032 D112 -1.13326 -0.00002 0.00000 -0.00331 -0.00310 -1.13636 D113 0.98070 -0.00002 0.00000 -0.00153 -0.00105 0.97965 D114 2.60684 0.00006 0.00000 -0.02083 -0.02072 2.58612 D115 0.48093 0.00006 0.00000 -0.03529 -0.03517 0.44576 D116 -2.15666 0.00003 0.00000 0.03274 0.03312 -2.12354 D117 -1.63094 0.00010 0.00000 -0.04175 -0.04196 -1.67289 D118 -0.49153 -0.00001 0.00000 -0.00254 -0.00254 -0.49407 D119 -2.61744 -0.00002 0.00000 -0.01701 -0.01699 -2.63443 D120 1.02815 -0.00005 0.00000 0.05103 0.05131 1.07946 D121 1.55388 0.00003 0.00000 -0.02346 -0.02377 1.53011 D122 -0.04759 0.00001 0.00000 -0.00606 -0.00570 -0.05329 D123 -2.17350 0.00001 0.00000 -0.02052 -0.02015 -2.19365 D124 1.47210 -0.00002 0.00000 0.04751 0.04814 1.52024 D125 1.99782 0.00005 0.00000 -0.02698 -0.02694 1.97089 D126 1.14927 -0.00003 0.00000 0.01510 0.01502 1.16429 D127 -0.97664 -0.00004 0.00000 0.00063 0.00057 -0.97607 D128 2.66895 -0.00007 0.00000 0.06867 0.06886 2.73781 D129 -3.08851 0.00000 0.00000 -0.00582 -0.00622 -3.09472 D130 1.16815 -0.00004 0.00000 0.01773 0.01759 1.18574 D131 -0.95776 -0.00005 0.00000 0.00326 0.00314 -0.95462 D132 2.68783 -0.00008 0.00000 0.07130 0.07144 2.75927 D133 -3.06963 -0.00001 0.00000 -0.00319 -0.00364 -3.07327 D134 -2.61141 -0.00008 0.00000 -0.01475 -0.01471 -2.62611 D135 -0.49025 -0.00010 0.00000 -0.02866 -0.02858 -0.51883 D136 2.16723 -0.00006 0.00000 0.03299 0.03271 2.19994 D137 1.61758 -0.00005 0.00000 -0.03709 -0.03670 1.58088 D138 0.03931 -0.00001 0.00000 -0.03958 -0.04004 -0.00073 D139 2.16046 -0.00002 0.00000 -0.05349 -0.05391 2.10655 D140 -1.46524 0.00002 0.00000 0.00816 0.00737 -1.45787 D141 -2.01490 0.00003 0.00000 -0.06192 -0.06203 -2.07693 D142 -1.14174 -0.00001 0.00000 0.02317 0.02320 -1.11854 D143 0.97942 -0.00003 0.00000 0.00927 0.00932 0.98874 D144 -2.64629 0.00001 0.00000 0.07091 0.07061 -2.57568 D145 3.08724 0.00002 0.00000 0.00083 0.00120 3.08845 D146 -1.15932 -0.00002 0.00000 0.02774 0.02790 -1.13141 D147 0.96184 -0.00003 0.00000 0.01383 0.01403 0.97587 D148 -2.66386 0.00001 0.00000 0.07548 0.07531 -2.58855 D149 3.06967 0.00002 0.00000 0.00540 0.00591 3.07558 D150 3.05714 -0.00011 0.00000 -0.05736 -0.05747 2.99967 D151 0.94222 -0.00015 0.00000 -0.06160 -0.06165 0.88058 D152 1.13300 -0.00001 0.00000 -0.00583 -0.00636 1.12664 D153 -0.98192 -0.00005 0.00000 -0.01007 -0.01054 -0.99246 Item Value Threshold Converged? Maximum Force 0.007924 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.198652 0.001800 NO RMS Displacement 0.035044 0.001200 NO Predicted change in Energy=-8.150722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.794104 -0.515535 2.760626 2 6 0 1.909667 1.764359 2.985782 3 8 0 1.374784 0.588467 3.506043 4 8 0 1.583936 2.828261 3.381468 5 8 0 1.329670 -1.613043 2.900288 6 6 0 5.686503 1.251216 2.196889 7 6 0 5.571747 -0.301728 2.145034 8 1 0 5.563553 1.688804 1.216740 9 1 0 6.685968 1.514541 2.528164 10 1 0 5.431629 -0.649273 1.130410 11 1 0 6.503249 -0.731048 2.497958 12 6 0 4.212598 -0.194403 4.247433 13 1 0 3.692980 -0.714977 5.027539 14 6 0 4.333243 1.193341 4.309555 15 1 0 3.913459 1.724634 5.140755 16 6 0 2.849663 -0.012551 1.851630 17 1 0 3.186276 -0.607513 1.038587 18 6 0 2.885723 1.354022 1.953089 19 1 0 3.235545 2.055550 1.229216 20 6 0 4.470171 -0.825517 3.049577 21 1 0 4.202250 -1.859764 2.939129 22 6 0 4.718973 1.874189 3.184190 23 1 0 4.647661 2.947171 3.164055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293898 0.000000 3 O 1.396529 1.392657 0.000000 4 O 3.407431 1.180913 2.252985 0.000000 5 O 1.199886 3.427908 2.283773 4.474524 0.000000 6 C 4.311610 3.892320 4.554562 4.552071 5.261249 7 C 3.833439 4.287936 4.501031 5.218068 4.503906 8 H 4.631571 4.060308 4.898718 4.671376 5.626926 9 H 5.301470 4.804672 5.479283 5.337108 6.213710 10 H 3.988368 4.655345 4.861441 5.653781 4.570272 11 H 4.721386 5.250335 5.390594 6.135870 5.263621 12 C 2.857067 3.275973 3.035742 4.098323 3.484051 13 H 2.963849 3.673702 3.063976 4.439837 3.304081 14 C 3.430257 2.819957 3.124738 3.330615 4.345489 15 H 3.895515 2.942901 3.226148 3.120858 4.778676 16 C 1.481038 2.308095 2.296426 3.465932 2.443693 17 H 2.216308 3.323714 3.286366 4.456582 2.814961 18 C 2.310627 1.479026 2.297973 2.430699 3.481661 19 H 3.321664 2.219970 3.286138 2.820830 4.459083 20 C 2.709413 3.642486 3.433531 4.668040 3.241178 21 H 2.763689 4.288633 3.782827 5.387838 2.883417 22 C 3.800664 2.818444 3.597259 3.282930 4.871218 23 H 4.505095 2.987881 4.048724 3.073730 5.645723 6 7 8 9 10 6 C 0.000000 7 C 1.558041 0.000000 8 H 1.080413 2.196365 0.000000 9 H 1.085364 2.164974 1.734940 0.000000 10 H 2.194127 1.081611 2.343387 2.865166 0.000000 11 H 2.164968 1.084697 2.894863 2.253213 1.739323 12 C 2.909801 2.505770 3.815318 3.463226 3.377687 13 H 3.981536 3.465454 4.878463 4.491727 4.267884 14 C 2.509585 2.907623 3.365212 2.968474 3.835184 15 H 3.469028 3.978744 4.256993 3.815308 4.901340 16 C 3.124735 2.753080 3.265409 4.184131 2.755380 17 H 3.323803 2.647300 3.310024 4.355433 2.247617 18 C 2.813249 3.161182 2.797331 3.846861 3.342398 19 H 2.755093 3.442866 2.356752 3.726309 3.485486 20 C 2.553303 1.518558 3.297967 3.264583 2.153755 21 H 3.525922 2.221167 4.172782 4.209951 2.499625 22 C 1.516236 2.557672 2.149080 2.104468 3.330728 23 H 2.211531 3.528128 2.492867 2.571281 4.205321 11 12 13 14 15 11 H 0.000000 12 C 2.931848 0.000000 13 H 3.781092 1.072179 0.000000 14 C 3.419661 1.394363 2.137082 0.000000 15 H 4.440919 2.137806 2.452169 1.072094 0.000000 16 C 3.779242 2.762342 3.360206 3.113934 3.868827 17 H 3.625925 3.394213 4.022441 3.906128 4.774462 18 C 4.210806 3.069565 3.792712 2.770210 3.369690 19 H 4.478027 3.889287 4.723593 3.381839 3.983618 20 C 2.108699 1.378226 2.128046 2.383711 3.344582 21 H 2.600621 2.117827 2.435436 3.349130 4.216452 22 C 3.231380 2.380331 3.339818 1.370689 2.121171 23 H 4.173271 3.351488 4.218450 2.118242 2.437415 16 17 18 19 20 16 C 0.000000 17 H 1.062227 0.000000 18 C 1.370809 2.185009 0.000000 19 H 2.193934 2.670332 1.067009 0.000000 20 C 2.173025 2.395828 2.909150 3.624716 0.000000 21 H 2.534628 2.492467 3.610254 4.380411 1.074080 22 C 2.971503 3.620997 2.268698 2.460767 2.714486 23 H 3.703406 4.391929 2.666269 2.555908 3.778595 21 22 23 21 H 0.000000 22 C 3.777495 0.000000 23 H 4.832764 1.075538 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 -1.504627 -1.106337 -0.202877 2 6 0 -1.399253 1.184785 -0.243168 3 8 0 -1.991729 0.076610 0.357178 4 8 0 -1.757577 2.286439 -0.013999 5 8 0 -1.987466 -2.182051 0.019463 6 6 0 2.435522 0.604970 -0.572511 7 6 0 2.317471 -0.943638 -0.448536 8 1 0 2.416508 0.920597 -1.605618 9 1 0 3.397219 0.912742 -0.174478 10 1 0 2.280254 -1.411681 -1.422924 11 1 0 3.205224 -1.321297 0.047281 12 6 0 0.750213 -0.592878 1.474886 13 1 0 0.150125 -1.019138 2.254478 14 6 0 0.872086 0.793009 1.381543 15 1 0 0.372305 1.417746 2.095202 16 6 0 -0.358308 -0.709571 -1.052583 17 1 0 0.056499 -1.395867 -1.749188 18 6 0 -0.324738 0.659485 -1.113221 19 1 0 0.101754 1.271044 -1.876509 20 6 0 1.125713 -1.361893 0.394551 21 1 0 0.864411 -2.403633 0.382496 22 6 0 1.375414 1.335948 0.227999 23 1 0 1.312926 2.398220 0.071618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2415750 0.8962995 0.6732621 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5419055126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609014519 A.U. after 15 cycles Convg = 0.6281D-08 -V/T = 2.0019 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 -0.006981592 -0.009041280 0.001226130 2 6 0.005008803 -0.015472305 -0.006638057 3 8 -0.001034476 -0.007923714 -0.001214098 4 8 -0.005568622 0.020554119 0.005982783 5 8 0.006785048 0.014192679 0.000133497 6 6 0.000658827 0.000528354 0.000774106 7 6 0.000014038 -0.000516112 0.000671242 8 1 -0.000786076 0.000117280 -0.001116787 9 1 -0.000093640 0.000083112 0.000164062 10 1 0.000020739 0.000131982 -0.000093888 11 1 -0.000252075 -0.000356916 0.000141865 12 6 -0.000250749 -0.002456732 -0.004022776 13 1 0.000544216 -0.000126460 0.000155644 14 6 0.001299530 -0.000904689 0.000320424 15 1 0.000206939 0.000105619 0.000002620 16 6 0.000258548 0.000258672 0.002704258 17 1 -0.002195823 0.000186120 -0.003715221 18 6 0.004510382 0.003649303 -0.000565791 19 1 -0.000877350 -0.001972957 0.000154582 20 6 0.000436236 -0.000133218 0.005167941 21 1 0.001633808 -0.000584959 0.000588617 22 6 -0.002388724 0.000912804 -0.001345314 23 1 -0.000947986 -0.001230702 0.000524161 ------------------------------------------------------------------- Cartesian Forces: Max 0.020554119 RMS 0.004469187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022058140 RMS 0.001762696 Search for a saddle point. Step number 53 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 17 23 24 27 28 31 34 35 38 39 42 43 45 49 50 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02831 -0.00088 0.00159 0.00452 0.00761 Eigenvalues --- 0.00875 0.00940 0.01087 0.01119 0.01226 Eigenvalues --- 0.01344 0.01436 0.01606 0.02066 0.02175 Eigenvalues --- 0.02317 0.02435 0.02625 0.02990 0.02996 Eigenvalues --- 0.03165 0.03355 0.03406 0.03745 0.03919 Eigenvalues --- 0.04062 0.04404 0.04752 0.05544 0.06058 Eigenvalues --- 0.07148 0.08395 0.09520 0.09950 0.11691 Eigenvalues --- 0.12243 0.13247 0.13934 0.14042 0.17632 Eigenvalues --- 0.19475 0.20152 0.22325 0.25256 0.25725 Eigenvalues --- 0.27151 0.27829 0.28433 0.28860 0.29398 Eigenvalues --- 0.30499 0.30788 0.33636 0.37080 0.38721 Eigenvalues --- 0.39633 0.40429 0.40509 0.40620 0.40811 Eigenvalues --- 0.53075 0.71609 0.81624 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 -0.34809 -0.33253 -0.24078 -0.23779 -0.22940 R24 R25 R30 D91 R17 1 -0.22687 -0.19019 -0.18703 -0.12253 0.12105 RFO step: Lambda0=1.586123418D-06 Lambda=-2.30627442D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.02905505 RMS(Int)= 0.00054074 Iteration 2 RMS(Cart)= 0.00049453 RMS(Int)= 0.00027630 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63906 -0.00381 0.00000 0.00283 0.00296 2.64202 R2 2.26746 -0.01559 0.00000 -0.00315 -0.00315 2.26431 R3 2.79876 -0.00058 0.00000 -0.00144 -0.00155 2.79721 R4 2.63174 0.00421 0.00000 -0.00085 -0.00068 2.63106 R5 2.23160 0.02206 0.00000 0.00109 0.00109 2.23270 R6 2.79495 0.00116 0.00000 0.00151 0.00150 2.79646 R7 2.94427 0.00050 0.00000 0.00017 0.00098 2.94525 R8 2.04168 0.00097 0.00000 0.00057 0.00062 2.04231 R9 2.05104 -0.00002 0.00000 -0.00073 -0.00073 2.05031 R10 2.86527 -0.00027 0.00000 0.00392 0.00346 2.86873 R11 2.04395 0.00004 0.00000 0.00023 0.00023 2.04418 R12 2.04978 -0.00003 0.00000 0.00073 0.00073 2.05051 R13 2.86966 -0.00054 0.00000 -0.00252 -0.00203 2.86763 R14 6.17073 -0.00013 0.00000 -0.13045 -0.13091 6.03982 R15 2.02612 -0.00009 0.00000 -0.00008 -0.00008 2.02604 R16 2.63496 0.00081 0.00000 0.00111 0.00126 2.63622 R17 2.60447 -0.00370 0.00000 -0.00475 -0.00465 2.59982 R18 2.02596 -0.00003 0.00000 0.00024 0.00024 2.02621 R19 2.59023 0.00013 0.00000 0.00147 0.00151 2.59174 R20 2.00732 0.00127 0.00000 0.00105 0.00111 2.00843 R21 2.59045 0.00031 0.00000 -0.00146 -0.00103 2.58942 R22 4.10642 0.00078 0.00000 0.09348 0.09347 4.19989 R23 4.78975 0.00110 0.00000 0.11478 0.11490 4.90466 R24 5.61533 -0.00067 0.00000 -0.05374 -0.05433 5.56100 R25 4.52746 0.00171 0.00000 0.09894 0.09894 4.62640 R26 2.01636 -0.00144 0.00000 -0.00109 -0.00067 2.01569 R27 5.49750 0.00111 0.00000 0.07369 0.07309 5.57059 R28 4.28722 -0.00058 0.00000 -0.07535 -0.07542 4.21180 R29 5.03852 -0.00108 0.00000 -0.09404 -0.09382 4.94470 R30 4.65018 -0.00036 0.00000 -0.02898 -0.02872 4.62145 R31 2.02972 -0.00044 0.00000 0.00035 0.00057 2.03028 R32 2.03247 -0.00037 0.00000 -0.00133 -0.00112 2.03135 A1 2.14687 -0.00179 0.00000 -0.00401 -0.00386 2.14301 A2 1.84743 0.00152 0.00000 0.00168 0.00137 1.84881 A3 2.28888 0.00027 0.00000 0.00233 0.00248 2.29136 A4 2.12890 0.00239 0.00000 0.00372 0.00379 2.13269 A5 1.85464 -0.00139 0.00000 -0.00129 -0.00144 1.85320 A6 2.29954 -0.00100 0.00000 -0.00239 -0.00231 2.29722 A7 1.93132 -0.00002 0.00000 0.00080 0.00084 1.93216 A8 1.94456 0.00013 0.00000 -0.00554 -0.00484 1.93972 A9 1.89632 -0.00001 0.00000 0.00366 0.00375 1.90007 A10 1.96513 -0.00018 0.00000 -0.00615 -0.00648 1.95866 A11 1.85816 0.00012 0.00000 0.00220 0.00211 1.86027 A12 1.93018 -0.00007 0.00000 0.00016 -0.00055 1.92963 A13 1.86417 0.00001 0.00000 0.00682 0.00710 1.87126 A14 1.94017 -0.00019 0.00000 0.00071 0.00088 1.94105 A15 1.89697 0.00028 0.00000 -0.00235 -0.00228 1.89469 A16 1.95778 0.00008 0.00000 0.00642 0.00604 1.96383 A17 1.86428 0.00004 0.00000 0.00061 0.00054 1.86481 A18 1.93260 0.00013 0.00000 -0.00018 -0.00023 1.93237 A19 1.86777 -0.00034 0.00000 -0.00582 -0.00556 1.86222 A20 1.27361 -0.00008 0.00000 0.04381 0.04368 1.31729 A21 2.08603 -0.00033 0.00000 0.00172 0.00168 2.08771 A22 2.09510 -0.00028 0.00000 0.00161 0.00158 2.09668 A23 2.06951 0.00066 0.00000 0.00044 0.00039 2.06989 A24 2.08734 0.00025 0.00000 -0.00193 -0.00192 2.08542 A25 2.07388 -0.00029 0.00000 0.00193 0.00183 2.07572 A26 2.09506 0.00001 0.00000 -0.00239 -0.00237 2.09269 A27 2.10065 0.00013 0.00000 0.00211 0.00214 2.10280 A28 1.88798 -0.00007 0.00000 0.00146 0.00122 1.88920 A29 1.63694 -0.00006 0.00000 -0.00411 -0.00356 1.63338 A30 1.43991 0.00017 0.00000 0.01543 0.01562 1.45553 A31 1.97008 -0.00021 0.00000 -0.02760 -0.02735 1.94273 A32 1.45014 0.00011 0.00000 0.01684 0.01656 1.46670 A33 1.01586 -0.00013 0.00000 -0.02086 -0.02060 0.99526 A34 1.24752 0.00020 0.00000 0.00864 0.00809 1.25560 A35 1.59042 -0.00003 0.00000 -0.00609 -0.00642 1.58400 A36 0.69749 0.00011 0.00000 0.01383 0.01376 0.71124 A37 2.22269 -0.00019 0.00000 -0.00351 -0.00323 2.21946 A38 1.31925 0.00030 0.00000 0.00090 0.00112 1.32036 A39 2.09386 0.00022 0.00000 0.02880 0.02855 2.12240 A40 2.31957 -0.00010 0.00000 -0.01447 -0.01513 2.30444 A41 1.07150 0.00005 0.00000 0.00427 0.00401 1.07552 A42 1.50538 -0.00018 0.00000 -0.00758 -0.00755 1.49783 A43 1.88693 0.00001 0.00000 0.00163 0.00126 1.88820 A44 2.10324 -0.00008 0.00000 0.00207 0.00192 2.10516 A45 1.87981 0.00028 0.00000 0.02583 0.02610 1.90590 A46 1.66169 0.00025 0.00000 -0.00046 -0.00004 1.66165 A47 1.52398 0.00008 0.00000 -0.01920 -0.01898 1.50500 A48 2.23173 -0.00010 0.00000 -0.01494 -0.01494 2.21679 A49 2.27401 -0.00016 0.00000 0.01722 0.01658 2.29059 A50 2.17696 0.00005 0.00000 -0.01603 -0.01648 2.16047 A51 1.26465 0.00046 0.00000 0.02933 0.02977 1.29442 A52 1.07827 -0.00015 0.00000 -0.00509 -0.00531 1.07296 A53 1.48726 -0.00013 0.00000 0.00361 0.00353 1.49079 A54 2.08901 0.00016 0.00000 -0.00283 -0.00313 2.08588 A55 1.65444 -0.00012 0.00000 0.00212 0.00185 1.65629 A56 1.42768 -0.00015 0.00000 0.02192 0.02151 1.44919 A57 1.48284 -0.00015 0.00000 -0.01253 -0.01267 1.47018 A58 2.03961 -0.00013 0.00000 0.00097 0.00115 2.04076 A59 1.74005 0.00003 0.00000 -0.02897 -0.02891 1.71115 A60 2.19901 0.00015 0.00000 -0.03990 -0.03982 2.15920 A61 1.45325 0.00016 0.00000 -0.01200 -0.01204 1.44121 A62 2.07566 -0.00013 0.00000 0.00620 0.00634 2.08201 A63 0.82792 0.00004 0.00000 -0.01504 -0.01453 0.81339 A64 1.43804 0.00021 0.00000 0.00876 0.00902 1.44706 A65 2.14934 0.00032 0.00000 0.01321 0.01307 2.16240 A66 2.10609 -0.00055 0.00000 0.00371 0.00369 2.10979 A67 1.41875 0.00016 0.00000 0.00450 0.00448 1.42323 A68 1.63893 0.00014 0.00000 -0.01014 -0.01039 1.62854 A69 1.46826 0.00014 0.00000 -0.02909 -0.02919 1.43907 A70 2.02641 0.00008 0.00000 0.00408 0.00391 2.03032 A71 1.44624 -0.00019 0.00000 0.01154 0.01152 1.45776 A72 1.67522 0.00019 0.00000 0.02807 0.02814 1.70337 A73 2.11675 -0.00004 0.00000 0.03437 0.03408 2.15082 A74 2.08547 0.00041 0.00000 -0.00949 -0.00926 2.07621 A75 0.81110 -0.00013 0.00000 0.00429 0.00453 0.81562 A76 2.19362 -0.00005 0.00000 -0.01035 -0.01050 2.18312 A77 1.44207 0.00011 0.00000 -0.00043 -0.00002 1.44206 A78 3.55080 0.00024 0.00000 0.01894 0.01870 3.56950 A79 3.40171 -0.00026 0.00000 -0.00798 -0.00809 3.39362 D1 -2.96353 -0.00041 0.00000 -0.02669 -0.02695 -2.99048 D2 0.17668 -0.00016 0.00000 -0.02180 -0.02200 0.15468 D3 -2.91282 0.00058 0.00000 0.04176 0.04167 -2.87115 D4 -0.14133 0.00022 0.00000 0.04107 0.04120 -0.10014 D5 1.78854 0.00030 0.00000 0.03464 0.03437 1.82291 D6 2.17648 0.00016 0.00000 0.03094 0.03050 2.20698 D7 0.73313 0.00024 0.00000 0.02731 0.02731 0.76044 D8 0.22723 0.00085 0.00000 0.04721 0.04720 0.27444 D9 2.99872 0.00049 0.00000 0.04652 0.04673 3.04545 D10 -1.35459 0.00057 0.00000 0.04009 0.03991 -1.31469 D11 -0.96665 0.00043 0.00000 0.03638 0.03603 -0.93062 D12 -2.41000 0.00051 0.00000 0.03275 0.03284 -2.37716 D13 3.01181 0.00000 0.00000 -0.00665 -0.00645 3.00536 D14 -0.14417 0.00009 0.00000 -0.00366 -0.00346 -0.14763 D15 0.05021 0.00011 0.00000 0.03026 0.03014 0.08035 D16 2.85063 -0.00037 0.00000 -0.00294 -0.00317 2.84746 D17 -0.78119 0.00012 0.00000 0.01444 0.01431 -0.76688 D18 -1.86345 0.00022 0.00000 0.02165 0.02190 -1.84155 D19 -2.24917 0.00025 0.00000 0.01896 0.01945 -2.22972 D20 -3.10774 0.00025 0.00000 0.03373 0.03360 -3.07414 D21 -0.30732 -0.00023 0.00000 0.00053 0.00028 -0.30703 D22 2.34405 0.00026 0.00000 0.01791 0.01776 2.36181 D23 1.26178 0.00036 0.00000 0.02512 0.02536 1.28714 D24 0.87607 0.00039 0.00000 0.02244 0.02291 0.89898 D25 0.04119 0.00011 0.00000 0.06043 0.06077 0.10196 D26 2.08822 0.00023 0.00000 0.06015 0.06054 2.14875 D27 -2.13325 0.00003 0.00000 0.05530 0.05582 -2.07743 D28 -2.00051 -0.00010 0.00000 0.05872 0.05871 -1.94180 D29 0.04651 0.00001 0.00000 0.05844 0.05848 0.10499 D30 2.10823 -0.00019 0.00000 0.05359 0.05376 2.16200 D31 2.22141 -0.00001 0.00000 0.05159 0.05140 2.27281 D32 -2.01475 0.00011 0.00000 0.05131 0.05117 -1.96359 D33 0.04697 -0.00009 0.00000 0.04646 0.04645 0.09342 D34 1.01833 0.00000 0.00000 0.01882 0.01887 1.03720 D35 3.08309 0.00014 0.00000 0.02152 0.02202 3.10510 D36 -1.18130 0.00019 0.00000 0.03091 0.03132 -1.14998 D37 0.53170 -0.00010 0.00000 -0.03495 -0.03489 0.49681 D38 -0.79982 -0.00014 0.00000 -0.05059 -0.05054 -0.85035 D39 -1.20175 -0.00031 0.00000 -0.06233 -0.06222 -1.26398 D40 -1.61648 0.00001 0.00000 -0.05825 -0.05785 -1.67433 D41 -2.99191 -0.00017 0.00000 -0.04182 -0.04157 -3.03349 D42 2.71976 -0.00010 0.00000 -0.04679 -0.04652 2.67324 D43 1.38824 -0.00014 0.00000 -0.06244 -0.06216 1.32608 D44 0.98630 -0.00032 0.00000 -0.07417 -0.07385 0.91245 D45 0.57157 0.00001 0.00000 -0.07010 -0.06947 0.50210 D46 -0.80386 -0.00018 0.00000 -0.05367 -0.05320 -0.85706 D47 -1.54839 0.00001 0.00000 -0.04028 -0.04031 -1.58869 D48 -2.87990 -0.00003 0.00000 -0.05593 -0.05595 -2.93585 D49 3.00134 -0.00020 0.00000 -0.06767 -0.06764 2.93371 D50 2.58662 0.00012 0.00000 -0.06359 -0.06326 2.52336 D51 1.21118 -0.00006 0.00000 -0.04716 -0.04698 1.16420 D52 -0.61187 -0.00018 0.00000 -0.02564 -0.02555 -0.63742 D53 1.20376 -0.00019 0.00000 -0.05900 -0.05896 1.14480 D54 1.60412 -0.00006 0.00000 -0.06008 -0.06015 1.54397 D55 0.77204 -0.00012 0.00000 -0.04658 -0.04655 0.72549 D56 2.95014 0.00013 0.00000 -0.03814 -0.03829 2.91184 D57 -2.79049 -0.00009 0.00000 -0.03122 -0.03106 -2.82155 D58 -0.97487 -0.00010 0.00000 -0.06457 -0.06447 -1.03934 D59 -0.57451 0.00003 0.00000 -0.06565 -0.06566 -0.64016 D60 -1.40659 -0.00003 0.00000 -0.05215 -0.05205 -1.45864 D61 0.77151 0.00022 0.00000 -0.04372 -0.04380 0.72771 D62 1.46708 -0.00002 0.00000 -0.02853 -0.02841 1.43867 D63 -3.00047 -0.00002 0.00000 -0.06188 -0.06183 -3.06230 D64 -2.60011 0.00011 0.00000 -0.06296 -0.06301 -2.66313 D65 2.85099 0.00005 0.00000 -0.04946 -0.04941 2.80158 D66 -1.25410 0.00030 0.00000 -0.04103 -0.04116 -1.29526 D67 -2.00140 -0.00023 0.00000 -0.01777 -0.01808 -2.01948 D68 1.79331 0.00006 0.00000 -0.01356 -0.01420 1.77910 D69 -0.41538 -0.00002 0.00000 -0.01595 -0.01611 -0.43149 D70 -0.68654 0.00007 0.00000 -0.01519 -0.01541 -0.70195 D71 0.75870 -0.00015 0.00000 -0.01736 -0.01723 0.74148 D72 0.00989 -0.00008 0.00000 0.00594 0.00594 0.01582 D73 -2.88477 0.00003 0.00000 0.01708 0.01710 -2.86767 D74 2.88042 0.00010 0.00000 0.02154 0.02148 2.90190 D75 -0.01424 0.00021 0.00000 0.03268 0.03264 0.01840 D76 -2.78406 0.00024 0.00000 -0.00238 -0.00262 -2.78668 D77 1.73206 0.00032 0.00000 0.01374 0.01361 1.74567 D78 1.71547 0.00021 0.00000 -0.00196 -0.00147 1.71400 D79 2.09830 0.00035 0.00000 0.01887 0.01874 2.11704 D80 -0.07151 -0.00008 0.00000 0.00907 0.00911 -0.06240 D81 0.63003 0.00007 0.00000 -0.01808 -0.01826 0.61178 D82 -1.13703 0.00015 0.00000 -0.00196 -0.00202 -1.13906 D83 -1.15362 0.00004 0.00000 -0.01766 -0.01710 -1.17072 D84 -0.77079 0.00018 0.00000 0.00317 0.00311 -0.76769 D85 -2.94060 -0.00025 0.00000 -0.00663 -0.00652 -2.94712 D86 -0.58402 -0.00019 0.00000 -0.00819 -0.00807 -0.59208 D87 0.73232 0.00004 0.00000 0.00358 0.00370 0.73602 D88 1.12901 -0.00001 0.00000 -0.00218 -0.00216 1.12685 D89 1.20969 -0.00045 0.00000 -0.02011 -0.02053 1.18915 D90 2.95234 -0.00004 0.00000 -0.00413 -0.00415 2.94820 D91 2.80563 -0.00012 0.00000 0.00293 0.00308 2.80871 D92 -2.16122 0.00011 0.00000 0.01471 0.01485 -2.14637 D93 -1.76453 0.00006 0.00000 0.00894 0.00899 -1.75555 D94 -1.68385 -0.00038 0.00000 -0.00899 -0.00939 -1.69324 D95 0.05880 0.00004 0.00000 0.00700 0.00700 0.06580 D96 0.05581 -0.00043 0.00000 -0.04341 -0.04345 0.01236 D97 -2.71196 0.00009 0.00000 -0.01177 -0.01202 -2.72399 D98 1.84102 -0.00040 0.00000 -0.06002 -0.06061 1.78041 D99 -2.62772 -0.00045 0.00000 -0.03684 -0.03716 -2.66488 D100 0.88769 0.00007 0.00000 -0.00519 -0.00574 0.88195 D101 -0.84251 -0.00042 0.00000 -0.05344 -0.05433 -0.89683 D102 2.79391 -0.00074 0.00000 -0.04251 -0.04238 2.75153 D103 0.02614 -0.00021 0.00000 -0.01086 -0.01096 0.01518 D104 -1.70406 -0.00070 0.00000 -0.05911 -0.05954 -1.76361 D105 -1.63280 -0.00056 0.00000 -0.06059 -0.06014 -1.69295 D106 1.88261 -0.00004 0.00000 -0.02895 -0.02872 1.85389 D107 0.15241 -0.00053 0.00000 -0.07720 -0.07731 0.07510 D108 -3.12705 0.00021 0.00000 0.04100 0.04138 -3.08567 D109 -1.01104 0.00035 0.00000 0.03276 0.03302 -0.97802 D110 -0.39569 0.00004 0.00000 0.02324 0.02383 -0.37185 D111 1.72032 0.00017 0.00000 0.01500 0.01548 1.73580 D112 -1.13636 -0.00001 0.00000 0.01082 0.01130 -1.12506 D113 0.97965 0.00013 0.00000 0.00258 0.00294 0.98258 D114 2.58612 0.00009 0.00000 0.01785 0.01797 2.60409 D115 0.44576 0.00065 0.00000 0.01812 0.01814 0.46390 D116 -2.12354 0.00014 0.00000 -0.02747 -0.02721 -2.15075 D117 -1.67289 0.00029 0.00000 0.02432 0.02414 -1.64876 D118 -0.49407 -0.00020 0.00000 0.00359 0.00414 -0.48993 D119 -2.63443 0.00037 0.00000 0.00386 0.00431 -2.63011 D120 1.07946 -0.00014 0.00000 -0.04173 -0.04104 1.03842 D121 1.53011 0.00001 0.00000 0.01006 0.01031 1.54042 D122 -0.05329 -0.00023 0.00000 0.01191 0.01212 -0.04117 D123 -2.19365 0.00034 0.00000 0.01218 0.01230 -2.18135 D124 1.52024 -0.00017 0.00000 -0.03341 -0.03306 1.48718 D125 1.97089 -0.00002 0.00000 0.01838 0.01829 1.98918 D126 1.16429 0.00000 0.00000 0.00385 0.00384 1.16812 D127 -0.97607 0.00057 0.00000 0.00411 0.00401 -0.97207 D128 2.73781 0.00006 0.00000 -0.04148 -0.04134 2.69647 D129 -3.09472 0.00021 0.00000 0.01031 0.01000 -3.08472 D130 1.18574 -0.00005 0.00000 0.00046 0.00044 1.18618 D131 -0.95462 0.00052 0.00000 0.00073 0.00061 -0.95400 D132 2.75927 0.00001 0.00000 -0.04486 -0.04474 2.71453 D133 -3.07327 0.00016 0.00000 0.00693 0.00661 -3.06666 D134 -2.62611 -0.00019 0.00000 0.01739 0.01746 -2.60865 D135 -0.51883 -0.00003 0.00000 0.01894 0.01902 -0.49981 D136 2.19994 -0.00012 0.00000 -0.02359 -0.02381 2.17613 D137 1.58088 -0.00001 0.00000 0.02150 0.02161 1.60249 D138 -0.00073 0.00028 0.00000 0.04287 0.04270 0.04197 D139 2.10655 0.00044 0.00000 0.04443 0.04426 2.15081 D140 -1.45787 0.00035 0.00000 0.00189 0.00143 -1.45643 D141 -2.07693 0.00047 0.00000 0.04698 0.04685 -2.03008 D142 -1.11854 -0.00010 0.00000 0.00062 0.00068 -1.11786 D143 0.98874 0.00006 0.00000 0.00218 0.00224 0.99098 D144 -2.57568 -0.00003 0.00000 -0.04035 -0.04059 -2.61626 D145 3.08845 0.00008 0.00000 0.00474 0.00483 3.09328 D146 -1.13141 -0.00018 0.00000 -0.00450 -0.00436 -1.13577 D147 0.97587 -0.00002 0.00000 -0.00294 -0.00280 0.97307 D148 -2.58855 -0.00011 0.00000 -0.04548 -0.04563 -2.63417 D149 3.07558 0.00000 0.00000 -0.00039 -0.00021 3.07537 D150 2.99967 0.00031 0.00000 0.04257 0.04229 3.04197 D151 0.88058 0.00082 0.00000 0.03643 0.03625 0.91682 D152 1.12664 0.00011 0.00000 0.01259 0.01211 1.13874 D153 -0.99246 0.00062 0.00000 0.00644 0.00606 -0.98640 Item Value Threshold Converged? Maximum Force 0.022058 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.144688 0.001800 NO RMS Displacement 0.029074 0.001200 NO Predicted change in Energy=-1.304336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791926 -0.480838 2.780081 2 6 0 1.916940 1.803819 2.965309 3 8 0 1.371545 0.640464 3.501635 4 8 0 1.591007 2.878807 3.331496 5 8 0 1.336805 -1.574900 2.957929 6 6 0 5.659852 1.254300 2.185639 7 6 0 5.598310 -0.302832 2.159846 8 1 0 5.486987 1.667510 1.202085 9 1 0 6.658225 1.561132 2.479384 10 1 0 5.496255 -0.673836 1.148863 11 1 0 6.535372 -0.691895 2.544493 12 6 0 4.216313 -0.234612 4.242577 13 1 0 3.698235 -0.766198 5.016195 14 6 0 4.327383 1.154062 4.315723 15 1 0 3.905555 1.673851 5.153304 16 6 0 2.836376 0.003051 1.849480 17 1 0 3.143783 -0.594650 1.026177 18 6 0 2.903885 1.367764 1.952556 19 1 0 3.264603 2.050250 1.216450 20 6 0 4.499232 -0.855825 3.048098 21 1 0 4.247530 -1.892706 2.922335 22 6 0 4.692240 1.850545 3.191993 23 1 0 4.604991 2.921941 3.192507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295560 0.000000 3 O 1.398098 1.392299 0.000000 4 O 3.410519 1.181492 2.255502 0.000000 5 O 1.198222 3.428170 2.281373 4.476569 0.000000 6 C 4.280761 3.862545 4.527496 4.528522 5.223939 7 C 3.860691 4.317318 4.533845 5.249196 4.518353 8 H 4.556199 3.984066 4.824896 4.602205 5.551596 9 H 5.285917 4.772295 5.462747 5.304625 6.195257 10 H 4.052182 4.716965 4.927084 5.712803 4.624463 11 H 4.753980 5.266459 5.418156 6.149474 5.289208 12 C 2.842037 3.327722 3.067158 4.173209 3.426113 13 H 2.952228 3.739536 3.112246 4.534829 3.235244 14 C 3.385209 2.838317 3.108617 3.381006 4.270175 15 H 3.839570 2.959528 3.196421 3.182458 4.687486 16 C 1.480217 2.309373 2.298183 3.466596 2.442806 17 H 2.217352 3.319342 3.285457 4.448652 2.820944 18 C 2.310536 1.479822 2.297102 2.430714 3.482209 19 H 3.319658 2.221583 3.285306 2.821497 4.459918 20 C 2.746262 3.707937 3.496713 4.741894 3.244402 21 H 2.836124 4.370103 3.876059 5.476482 2.928239 22 C 3.743907 2.784934 3.547843 3.270233 4.800770 23 H 4.434223 2.920177 3.969366 3.017495 5.563959 6 7 8 9 10 6 C 0.000000 7 C 1.558561 0.000000 8 H 1.080742 2.193615 0.000000 9 H 1.084979 2.167922 1.736262 0.000000 10 H 2.195308 1.081732 2.341970 2.848779 0.000000 11 H 2.164021 1.085085 2.909977 2.257314 1.740078 12 C 2.920900 2.500468 3.804901 3.506634 3.376720 13 H 3.992793 3.461751 4.865183 4.540200 4.265872 14 C 2.514513 2.895790 3.362001 2.995107 3.838812 15 H 3.472839 3.966545 4.255948 3.839237 4.906883 16 C 3.106548 2.796098 3.196136 4.175035 2.832666 17 H 3.330701 2.719386 3.261736 4.371556 2.357000 18 C 2.768133 3.177072 2.706561 3.796052 3.396239 19 H 2.703717 3.445748 2.255147 3.653889 3.522143 20 C 2.558026 1.517486 3.278817 3.290344 2.152735 21 H 3.527183 2.221192 4.143749 4.235168 2.488003 22 C 1.518068 2.554080 2.150548 2.111082 3.345642 23 H 2.215297 3.528772 2.512627 2.564393 4.230892 11 12 13 14 15 11 H 0.000000 12 C 2.910435 0.000000 13 H 3.763532 1.072135 0.000000 14 C 3.379353 1.395028 2.138664 0.000000 15 H 4.395291 2.137340 2.452676 1.072222 0.000000 16 C 3.827344 2.772656 3.370849 3.103269 3.853565 17 H 3.717205 3.409571 4.032007 3.908966 4.770698 18 C 4.216668 3.087762 3.817154 2.767052 3.367762 19 H 4.470010 3.909449 4.749576 3.396785 4.006409 20 C 2.103891 1.375765 2.126743 2.382446 3.344189 21 H 2.611308 2.119738 2.440286 3.351224 4.220722 22 C 3.206305 2.382879 3.341123 1.371488 2.120574 23 H 4.148024 3.349260 4.213123 2.112836 2.427274 16 17 18 19 20 16 C 0.000000 17 H 1.062814 0.000000 18 C 1.370264 2.183299 0.000000 19 H 2.185207 2.654486 1.066657 0.000000 20 C 2.222485 2.448187 2.947829 3.650276 0.000000 21 H 2.595432 2.549239 3.657392 4.407164 1.074380 22 C 2.942754 3.614893 2.228788 2.445567 2.717056 23 H 3.667647 4.381155 2.616622 2.541906 3.782003 21 22 23 21 H 0.000000 22 C 3.779207 0.000000 23 H 4.835452 1.074942 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 -1.455199 -1.144756 -0.224414 2 6 0 -1.450256 1.150797 -0.221149 3 8 0 -1.997826 0.006899 0.353449 4 8 0 -1.859579 2.233021 0.017950 5 8 0 -1.878331 -2.243465 -0.001854 6 6 0 2.374380 0.737067 -0.567904 7 6 0 2.383933 -0.818269 -0.468158 8 1 0 2.288256 1.061187 -1.595295 9 1 0 3.321885 1.117955 -0.201383 10 1 0 2.405282 -1.273297 -1.449300 11 1 0 3.291327 -1.126095 0.041045 12 6 0 0.788492 -0.656874 1.450398 13 1 0 0.215475 -1.151573 2.209606 14 6 0 0.830508 0.737118 1.416847 15 1 0 0.300475 1.299135 2.160393 16 6 0 -0.340619 -0.682554 -1.081808 17 1 0 0.077636 -1.326965 -1.816226 18 6 0 -0.343989 0.687691 -1.088086 19 1 0 0.062155 1.327380 -1.838821 20 6 0 1.222562 -1.355479 0.347555 21 1 0 1.031020 -2.410792 0.284964 22 6 0 1.281001 1.360136 0.281117 23 1 0 1.147497 2.422165 0.182259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2385543 0.8965335 0.6735854 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2472552834 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609849384 A.U. after 15 cycles Convg = 0.6106D-08 -V/T = 2.0019 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 -0.005293702 -0.007009823 0.001711337 2 6 0.004529205 -0.015616491 -0.005558847 3 8 -0.000275279 -0.006872612 -0.000921229 4 8 -0.004909557 0.019240271 0.005488372 5 8 0.004712775 0.011440166 -0.000773552 6 6 0.000058041 -0.000083366 0.000908541 7 6 0.000197039 -0.000624175 0.000044500 8 1 -0.000023261 0.000413408 -0.000550764 9 1 -0.000060505 -0.000285487 0.000408957 10 1 -0.000223217 0.000427466 -0.000154171 11 1 -0.000222333 -0.000547393 -0.000128843 12 6 0.000602676 -0.002120054 -0.003775055 13 1 0.000368840 -0.000027415 0.000139253 14 6 0.000331311 -0.000763468 0.000176269 15 1 0.000248364 0.000118792 0.000024827 16 6 0.000453558 -0.000540915 0.002009613 17 1 -0.000241521 -0.000489117 -0.002161046 18 6 0.002213580 0.001360438 -0.001124421 19 1 -0.001165534 -0.000905333 0.000636806 20 6 -0.000984988 0.001514466 0.004070738 21 1 0.000570963 0.000235551 0.000449617 22 6 -0.000829309 0.001666704 -0.000863483 23 1 -0.000057148 -0.000531612 -0.000057419 ------------------------------------------------------------------- Cartesian Forces: Max 0.019240271 RMS 0.003936707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020561297 RMS 0.001549177 Search for a saddle point. Step number 54 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 16 17 23 24 27 28 31 33 34 35 38 39 42 43 45 47 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02874 -0.01123 0.00073 0.00600 0.00767 Eigenvalues --- 0.00818 0.00907 0.01085 0.01099 0.01226 Eigenvalues --- 0.01322 0.01432 0.01607 0.02021 0.02164 Eigenvalues --- 0.02325 0.02430 0.02616 0.02963 0.02980 Eigenvalues --- 0.03166 0.03350 0.03404 0.03751 0.03917 Eigenvalues --- 0.04075 0.04374 0.04743 0.05552 0.06036 Eigenvalues --- 0.07149 0.08311 0.09539 0.09973 0.11727 Eigenvalues --- 0.12234 0.13295 0.13953 0.14104 0.17622 Eigenvalues --- 0.19627 0.20147 0.22344 0.25290 0.25672 Eigenvalues --- 0.27190 0.27871 0.28375 0.29033 0.29521 Eigenvalues --- 0.30611 0.30793 0.33719 0.37121 0.38594 Eigenvalues --- 0.39633 0.40428 0.40509 0.40623 0.40818 Eigenvalues --- 0.53160 0.73946 0.85439 Eigenvectors required to have negative eigenvalues: R22 R28 R23 R27 R25 1 0.36493 0.32020 0.28328 0.25250 0.24019 R29 R24 R30 D76 D91 1 0.21109 0.20966 0.16913 -0.11950 0.11729 RFO step: Lambda0=6.701499847D-06 Lambda=-1.12882984D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.02145274 RMS(Int)= 0.00053145 Iteration 2 RMS(Cart)= 0.00043351 RMS(Int)= 0.00034103 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00034103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64202 -0.00362 0.00000 -0.02051 -0.02043 2.62159 R2 2.26431 -0.01235 0.00000 -0.01680 -0.01680 2.24751 R3 2.79721 -0.00045 0.00000 0.00079 0.00066 2.79787 R4 2.63106 0.00327 0.00000 0.00483 0.00492 2.63598 R5 2.23270 0.02056 0.00000 0.04572 0.04572 2.27842 R6 2.79646 0.00103 0.00000 0.00007 0.00012 2.79658 R7 2.94525 0.00026 0.00000 -0.00206 -0.00156 2.94369 R8 2.04231 0.00065 0.00000 -0.00279 -0.00193 2.04038 R9 2.05031 -0.00003 0.00000 -0.00018 -0.00018 2.05014 R10 2.86873 -0.00038 0.00000 -0.00361 -0.00299 2.86574 R11 2.04418 0.00002 0.00000 0.00041 0.00041 2.04459 R12 2.05051 -0.00004 0.00000 -0.00027 -0.00027 2.05025 R13 2.86763 -0.00031 0.00000 0.00050 0.00089 2.86852 R14 6.03982 0.00004 0.00000 -0.02652 -0.02726 6.01256 R15 2.02604 -0.00006 0.00000 -0.00004 -0.00004 2.02600 R16 2.63622 0.00061 0.00000 0.00872 0.00907 2.64530 R17 2.59982 -0.00348 0.00000 -0.02048 -0.02032 2.57950 R18 2.02621 -0.00002 0.00000 -0.00026 -0.00026 2.02594 R19 2.59174 0.00007 0.00000 -0.00589 -0.00572 2.58602 R20 2.00843 0.00125 0.00000 0.00867 0.00837 2.01680 R21 2.58942 0.00018 0.00000 -0.00792 -0.00747 2.58195 R22 4.19989 0.00006 0.00000 -0.07328 -0.07356 4.12633 R23 4.90466 0.00007 0.00000 -0.11272 -0.11240 4.79225 R24 5.56100 -0.00034 0.00000 0.06327 0.06249 5.62349 R25 4.62640 0.00076 0.00000 -0.11258 -0.11187 4.51453 R26 2.01569 -0.00101 0.00000 -0.00403 -0.00401 2.01168 R27 5.57059 0.00038 0.00000 -0.05409 -0.05496 5.51563 R28 4.21180 -0.00011 0.00000 0.09747 0.09708 4.30888 R29 4.94470 -0.00029 0.00000 0.09757 0.09772 5.04242 R30 4.62145 -0.00015 0.00000 0.05950 0.05990 4.68135 R31 2.03028 -0.00042 0.00000 -0.00358 -0.00339 2.02689 R32 2.03135 -0.00024 0.00000 -0.00287 -0.00289 2.02846 A1 2.14301 -0.00153 0.00000 0.00106 0.00114 2.14415 A2 1.84881 0.00125 0.00000 0.00164 0.00131 1.85012 A3 2.29136 0.00027 0.00000 -0.00263 -0.00255 2.28881 A4 2.13269 0.00199 0.00000 0.00466 0.00465 2.13734 A5 1.85320 -0.00112 0.00000 -0.00264 -0.00264 1.85056 A6 2.29722 -0.00087 0.00000 -0.00209 -0.00211 2.29511 A7 1.93216 0.00008 0.00000 -0.00100 -0.00102 1.93114 A8 1.93972 0.00003 0.00000 -0.01372 -0.01371 1.92601 A9 1.90007 -0.00008 0.00000 0.00511 0.00525 1.90532 A10 1.95866 0.00007 0.00000 -0.00070 -0.00111 1.95755 A11 1.86027 0.00012 0.00000 0.00400 0.00383 1.86410 A12 1.92963 -0.00009 0.00000 -0.00229 -0.00206 1.92757 A13 1.87126 -0.00005 0.00000 0.00890 0.00894 1.88020 A14 1.94105 -0.00012 0.00000 0.00087 0.00077 1.94182 A15 1.89469 0.00029 0.00000 0.00344 0.00340 1.89809 A16 1.96383 -0.00013 0.00000 -0.00342 -0.00329 1.96054 A17 1.86481 0.00000 0.00000 0.00166 0.00171 1.86653 A18 1.93237 0.00024 0.00000 0.00750 0.00753 1.93990 A19 1.86222 -0.00027 0.00000 -0.01035 -0.01045 1.85177 A20 1.31729 -0.00016 0.00000 0.02735 0.02725 1.34454 A21 2.08771 -0.00039 0.00000 -0.00330 -0.00336 2.08435 A22 2.09668 -0.00027 0.00000 0.00468 0.00454 2.10122 A23 2.06989 0.00070 0.00000 -0.00350 -0.00333 2.06657 A24 2.08542 0.00028 0.00000 -0.00055 -0.00068 2.08474 A25 2.07572 -0.00032 0.00000 0.00139 0.00158 2.07730 A26 2.09269 0.00005 0.00000 -0.00044 -0.00050 2.09219 A27 2.10280 0.00013 0.00000 -0.01121 -0.01092 2.09188 A28 1.88920 -0.00005 0.00000 -0.00058 -0.00047 1.88873 A29 1.63338 -0.00002 0.00000 0.01330 0.01294 1.64632 A30 1.45553 0.00007 0.00000 0.02614 0.02638 1.48191 A31 1.94273 -0.00006 0.00000 -0.01971 -0.02005 1.92268 A32 1.46670 -0.00003 0.00000 0.03255 0.03262 1.49932 A33 0.99526 -0.00001 0.00000 -0.01998 -0.02000 0.97526 A34 1.25560 0.00008 0.00000 -0.00383 -0.00362 1.25198 A35 1.58400 -0.00002 0.00000 0.00028 0.00043 1.58443 A36 0.71124 0.00002 0.00000 -0.00219 -0.00196 0.70928 A37 2.21946 -0.00014 0.00000 0.01447 0.01409 2.23355 A38 1.32036 0.00015 0.00000 -0.05323 -0.05285 1.26751 A39 2.12240 0.00000 0.00000 0.01589 0.01532 2.13773 A40 2.30444 0.00000 0.00000 0.02249 0.02144 2.32588 A41 1.07552 0.00001 0.00000 -0.00763 -0.00752 1.06799 A42 1.49783 -0.00010 0.00000 0.00379 0.00396 1.50178 A43 1.88820 -0.00015 0.00000 -0.00210 -0.00243 1.88577 A44 2.10516 -0.00006 0.00000 -0.00594 -0.00707 2.09809 A45 1.90590 -0.00003 0.00000 -0.00040 -0.00090 1.90501 A46 1.66165 0.00017 0.00000 -0.03471 -0.03474 1.62691 A47 1.50500 0.00019 0.00000 -0.03761 -0.03771 1.46730 A48 2.21679 0.00013 0.00000 0.03070 0.03034 2.24713 A49 2.29059 -0.00022 0.00000 -0.01995 -0.02062 2.26997 A50 2.16047 0.00020 0.00000 -0.01697 -0.01641 2.14406 A51 1.29442 0.00017 0.00000 -0.00266 -0.00248 1.29194 A52 1.07296 -0.00010 0.00000 -0.00020 -0.00010 1.07286 A53 1.49079 -0.00013 0.00000 -0.01007 -0.00982 1.48098 A54 2.08588 0.00015 0.00000 -0.00005 -0.00068 2.08520 A55 1.65629 0.00000 0.00000 0.03161 0.03143 1.68772 A56 1.44919 -0.00015 0.00000 0.04100 0.04121 1.49040 A57 1.47018 0.00003 0.00000 0.01201 0.01184 1.48202 A58 2.04076 -0.00015 0.00000 -0.01694 -0.01658 2.02419 A59 1.71115 0.00010 0.00000 0.00679 0.00680 1.71794 A60 2.15920 0.00032 0.00000 0.01863 0.01785 2.17704 A61 1.44121 0.00015 0.00000 0.02244 0.02263 1.46384 A62 2.08201 -0.00010 0.00000 0.01155 0.01172 2.09372 A63 0.81339 0.00016 0.00000 0.01496 0.01520 0.82859 A64 1.44706 0.00000 0.00000 -0.05364 -0.05363 1.39342 A65 2.16240 0.00012 0.00000 -0.02150 -0.02181 2.14059 A66 2.10979 -0.00055 0.00000 0.00628 0.00579 2.11558 A67 1.42323 0.00007 0.00000 -0.00883 -0.00902 1.41421 A68 1.62854 0.00013 0.00000 -0.03082 -0.03081 1.59773 A69 1.43907 0.00028 0.00000 -0.03203 -0.03201 1.40706 A70 2.03032 0.00007 0.00000 0.00436 0.00447 2.03480 A71 1.45776 -0.00029 0.00000 -0.02265 -0.02243 1.43533 A72 1.70337 -0.00004 0.00000 -0.01002 -0.01016 1.69321 A73 2.15082 -0.00024 0.00000 -0.01620 -0.01643 2.13440 A74 2.07621 0.00045 0.00000 0.00296 0.00265 2.07886 A75 0.81562 -0.00008 0.00000 -0.00621 -0.00615 0.80947 A76 2.18312 0.00006 0.00000 -0.00002 -0.00003 2.18309 A77 1.44206 0.00007 0.00000 0.01560 0.01576 1.45781 A78 3.56950 0.00010 0.00000 0.02134 0.02170 3.59120 A79 3.39362 -0.00010 0.00000 0.00142 0.00219 3.39582 D1 -2.99048 -0.00015 0.00000 0.04902 0.04884 -2.94164 D2 0.15468 0.00003 0.00000 0.03111 0.03104 0.18572 D3 -2.87115 0.00014 0.00000 -0.04135 -0.04131 -2.91246 D4 -0.10014 -0.00007 0.00000 -0.03110 -0.03108 -0.13122 D5 1.82291 0.00003 0.00000 -0.01636 -0.01687 1.80604 D6 2.20698 -0.00005 0.00000 0.00159 0.00107 2.20805 D7 0.76044 0.00002 0.00000 -0.01644 -0.01651 0.74393 D8 0.27444 0.00034 0.00000 -0.06140 -0.06118 0.21326 D9 3.04545 0.00014 0.00000 -0.05115 -0.05095 2.99450 D10 -1.31469 0.00023 0.00000 -0.03640 -0.03674 -1.35142 D11 -0.93062 0.00015 0.00000 -0.01845 -0.01880 -0.94942 D12 -2.37716 0.00022 0.00000 -0.03648 -0.03638 -2.41354 D13 3.00536 0.00003 0.00000 -0.01356 -0.01370 2.99166 D14 -0.14763 0.00006 0.00000 -0.01992 -0.01994 -0.16756 D15 0.08035 -0.00009 0.00000 -0.00071 -0.00071 0.07965 D16 2.84746 -0.00024 0.00000 0.06181 0.06112 2.90858 D17 -0.76688 0.00004 0.00000 0.01149 0.01139 -0.75550 D18 -1.84155 0.00008 0.00000 0.02370 0.02377 -1.81778 D19 -2.22972 0.00010 0.00000 0.03561 0.03534 -2.19438 D20 -3.07414 -0.00004 0.00000 -0.00785 -0.00768 -3.08181 D21 -0.30703 -0.00019 0.00000 0.05467 0.05415 -0.25288 D22 2.36181 0.00009 0.00000 0.00435 0.00442 2.36623 D23 1.28714 0.00014 0.00000 0.01656 0.01681 1.30395 D24 0.89898 0.00016 0.00000 0.02847 0.02837 0.92734 D25 0.10196 0.00000 0.00000 0.06365 0.06350 0.16546 D26 2.14875 0.00011 0.00000 0.06828 0.06812 2.21687 D27 -2.07743 -0.00012 0.00000 0.05566 0.05545 -2.02198 D28 -1.94180 -0.00012 0.00000 0.06364 0.06365 -1.87816 D29 0.10499 -0.00001 0.00000 0.06827 0.06827 0.17326 D30 2.16200 -0.00023 0.00000 0.05564 0.05559 2.21759 D31 2.27281 -0.00004 0.00000 0.04970 0.04976 2.32257 D32 -1.96359 0.00007 0.00000 0.05433 0.05438 -1.90921 D33 0.09342 -0.00016 0.00000 0.04170 0.04171 0.13512 D34 1.03720 0.00003 0.00000 -0.01528 -0.01530 1.02190 D35 3.10510 0.00002 0.00000 -0.01424 -0.01422 3.09088 D36 -1.14998 -0.00001 0.00000 -0.00261 -0.00250 -1.15248 D37 0.49681 -0.00008 0.00000 -0.03935 -0.03941 0.45739 D38 -0.85035 0.00006 0.00000 -0.00464 -0.00465 -0.85500 D39 -1.26398 -0.00002 0.00000 -0.00952 -0.00926 -1.27324 D40 -1.67433 0.00016 0.00000 -0.00129 -0.00124 -1.67556 D41 -3.03349 -0.00005 0.00000 -0.00092 -0.00083 -3.03431 D42 2.67324 -0.00006 0.00000 -0.05955 -0.05962 2.61362 D43 1.32608 0.00008 0.00000 -0.02484 -0.02485 1.30123 D44 0.91245 0.00001 0.00000 -0.02973 -0.02946 0.88299 D45 0.50210 0.00019 0.00000 -0.02150 -0.02144 0.48067 D46 -0.85706 -0.00003 0.00000 -0.02113 -0.02103 -0.87808 D47 -1.58869 0.00002 0.00000 -0.05095 -0.05104 -1.63973 D48 -2.93585 0.00016 0.00000 -0.01625 -0.01628 -2.95213 D49 2.93371 0.00008 0.00000 -0.02113 -0.02089 2.91282 D50 2.52336 0.00026 0.00000 -0.01290 -0.01287 2.51049 D51 1.16420 0.00004 0.00000 -0.01253 -0.01246 1.15174 D52 -0.63742 -0.00011 0.00000 -0.03376 -0.03382 -0.67124 D53 1.14480 0.00004 0.00000 -0.00696 -0.00705 1.13775 D54 1.54397 0.00021 0.00000 0.01294 0.01300 1.55698 D55 0.72549 0.00005 0.00000 -0.00028 -0.00022 0.72527 D56 2.91184 0.00017 0.00000 -0.02229 -0.02249 2.88935 D57 -2.82155 -0.00003 0.00000 -0.03813 -0.03818 -2.85973 D58 -1.03934 0.00012 0.00000 -0.01133 -0.01140 -1.05074 D59 -0.64016 0.00029 0.00000 0.00857 0.00865 -0.63152 D60 -1.45864 0.00013 0.00000 -0.00465 -0.00458 -1.46322 D61 0.72771 0.00025 0.00000 -0.02666 -0.02685 0.70086 D62 1.43867 0.00000 0.00000 -0.03812 -0.03814 1.40053 D63 -3.06230 0.00015 0.00000 -0.01133 -0.01136 -3.07366 D64 -2.66313 0.00032 0.00000 0.00858 0.00869 -2.65444 D65 2.80158 0.00016 0.00000 -0.00464 -0.00454 2.79704 D66 -1.29526 0.00028 0.00000 -0.02665 -0.02680 -1.32206 D67 -2.01948 -0.00007 0.00000 0.03972 0.03926 -1.98022 D68 1.77910 0.00011 0.00000 0.03587 0.03628 1.81538 D69 -0.43149 0.00003 0.00000 0.00034 0.00047 -0.43102 D70 -0.70195 0.00008 0.00000 -0.01255 -0.01261 -0.71456 D71 0.74148 -0.00005 0.00000 -0.00739 -0.00732 0.73416 D72 0.01582 -0.00006 0.00000 0.00713 0.00700 0.02282 D73 -2.86767 -0.00006 0.00000 0.00546 0.00532 -2.86235 D74 2.90190 0.00005 0.00000 -0.00134 -0.00146 2.90043 D75 0.01840 0.00005 0.00000 -0.00301 -0.00314 0.01527 D76 -2.78668 0.00025 0.00000 0.00138 0.00142 -2.78527 D77 1.74567 0.00015 0.00000 -0.03984 -0.03956 1.70611 D78 1.71400 0.00011 0.00000 -0.06954 -0.07026 1.64375 D79 2.11704 0.00016 0.00000 -0.02625 -0.02608 2.09096 D80 -0.06240 -0.00004 0.00000 -0.01709 -0.01710 -0.07950 D81 0.61178 0.00016 0.00000 0.01110 0.01117 0.62294 D82 -1.13906 0.00006 0.00000 -0.03012 -0.02982 -1.16887 D83 -1.17072 0.00002 0.00000 -0.05982 -0.06051 -1.23123 D84 -0.76769 0.00007 0.00000 -0.01653 -0.01633 -0.78402 D85 -2.94712 -0.00014 0.00000 -0.00737 -0.00735 -2.95447 D86 -0.59208 -0.00002 0.00000 0.01768 0.01778 -0.57430 D87 0.73602 0.00003 0.00000 -0.00911 -0.00942 0.72661 D88 1.12685 -0.00002 0.00000 -0.02373 -0.02388 1.10297 D89 1.18915 -0.00024 0.00000 -0.03472 -0.03452 1.15463 D90 2.94820 0.00004 0.00000 -0.02206 -0.02218 2.92602 D91 2.80871 -0.00006 0.00000 0.01603 0.01612 2.82483 D92 -2.14637 -0.00001 0.00000 -0.01077 -0.01107 -2.15744 D93 -1.75555 -0.00005 0.00000 -0.02539 -0.02553 -1.78108 D94 -1.69324 -0.00028 0.00000 -0.03637 -0.03618 -1.72942 D95 0.06580 0.00001 0.00000 -0.02372 -0.02383 0.04197 D96 0.01236 -0.00009 0.00000 0.01882 0.01867 0.03103 D97 -2.72399 0.00014 0.00000 -0.03798 -0.03876 -2.76275 D98 1.78041 -0.00008 0.00000 -0.04694 -0.04619 1.73422 D99 -2.66488 -0.00008 0.00000 0.03361 0.03442 -2.63046 D100 0.88195 0.00014 0.00000 -0.02319 -0.02301 0.85894 D101 -0.89683 -0.00007 0.00000 -0.03215 -0.03044 -0.92727 D102 2.75153 -0.00023 0.00000 0.02258 0.02271 2.77424 D103 0.01518 -0.00001 0.00000 -0.03423 -0.03473 -0.01955 D104 -1.76361 -0.00022 0.00000 -0.04319 -0.04215 -1.80576 D105 -1.69295 -0.00014 0.00000 -0.02799 -0.02922 -1.72216 D106 1.85389 0.00009 0.00000 -0.08480 -0.08665 1.76724 D107 0.07510 -0.00013 0.00000 -0.09376 -0.09408 -0.01898 D108 -3.08567 -0.00001 0.00000 0.03378 0.03381 -3.05185 D109 -0.97802 0.00017 0.00000 0.04178 0.04173 -0.93629 D110 -0.37185 -0.00008 0.00000 0.00336 0.00324 -0.36861 D111 1.73580 0.00009 0.00000 0.01136 0.01115 1.74695 D112 -1.12506 -0.00007 0.00000 0.00492 0.00463 -1.12043 D113 0.98258 0.00010 0.00000 0.01292 0.01255 0.99513 D114 2.60409 -0.00006 0.00000 0.02875 0.02876 2.63285 D115 0.46390 0.00046 0.00000 0.01457 0.01456 0.47846 D116 -2.15075 0.00026 0.00000 -0.00644 -0.00637 -2.15712 D117 -1.64876 0.00009 0.00000 0.02787 0.02790 -1.62085 D118 -0.48993 -0.00018 0.00000 -0.00012 -0.00005 -0.48998 D119 -2.63011 0.00033 0.00000 -0.01430 -0.01425 -2.64436 D120 1.03842 0.00014 0.00000 -0.03531 -0.03518 1.00324 D121 1.54042 -0.00004 0.00000 -0.00100 -0.00091 1.53950 D122 -0.04117 -0.00022 0.00000 0.06292 0.06320 0.02203 D123 -2.18135 0.00030 0.00000 0.04874 0.04900 -2.13235 D124 1.48718 0.00010 0.00000 0.02773 0.02807 1.51525 D125 1.98918 -0.00007 0.00000 0.06204 0.06234 2.05151 D126 1.16812 -0.00007 0.00000 0.00418 0.00435 1.17247 D127 -0.97207 0.00044 0.00000 -0.01000 -0.00985 -0.98192 D128 2.69647 0.00025 0.00000 -0.03101 -0.03078 2.66569 D129 -3.08472 0.00008 0.00000 0.00330 0.00349 -3.08123 D130 1.18618 -0.00010 0.00000 -0.00371 -0.00367 1.18252 D131 -0.95400 0.00041 0.00000 -0.01789 -0.01787 -0.97187 D132 2.71453 0.00022 0.00000 -0.03890 -0.03880 2.67573 D133 -3.06666 0.00005 0.00000 -0.00459 -0.00453 -3.07119 D134 -2.60865 -0.00025 0.00000 0.04401 0.04395 -2.56470 D135 -0.49981 -0.00013 0.00000 0.03703 0.03686 -0.46295 D136 2.17613 -0.00001 0.00000 -0.00064 -0.00068 2.17545 D137 1.60249 -0.00012 0.00000 0.06176 0.06131 1.66379 D138 0.04197 -0.00005 0.00000 -0.00440 -0.00412 0.03785 D139 2.15081 0.00007 0.00000 -0.01139 -0.01121 2.13960 D140 -1.45643 0.00020 0.00000 -0.04905 -0.04875 -1.50518 D141 -2.03008 0.00009 0.00000 0.01335 0.01324 -2.01684 D142 -1.11786 -0.00007 0.00000 0.00236 0.00247 -1.11539 D143 0.99098 0.00005 0.00000 -0.00462 -0.00462 0.98636 D144 -2.61626 0.00018 0.00000 -0.04228 -0.04216 -2.65842 D145 3.09328 0.00007 0.00000 0.02011 0.01982 3.11310 D146 -1.13577 -0.00009 0.00000 0.00039 0.00032 -1.13546 D147 0.97307 0.00003 0.00000 -0.00659 -0.00677 0.96629 D148 -2.63417 0.00015 0.00000 -0.04426 -0.04431 -2.67849 D149 3.07537 0.00004 0.00000 0.01814 0.01767 3.09304 D150 3.04197 -0.00014 0.00000 0.02512 0.02520 3.06716 D151 0.91682 0.00040 0.00000 0.02616 0.02607 0.94289 D152 1.13874 -0.00002 0.00000 0.00669 0.00708 1.14582 D153 -0.98640 0.00052 0.00000 0.00773 0.00795 -0.97845 Item Value Threshold Converged? Maximum Force 0.020561 0.000450 NO RMS Force 0.001549 0.000300 NO Maximum Displacement 0.117343 0.001800 NO RMS Displacement 0.021476 0.001200 NO Predicted change in Energy=-2.173827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791757 -0.475493 2.811788 2 6 0 1.932179 1.804293 2.945323 3 8 0 1.404222 0.650139 3.524064 4 8 0 1.609720 2.911045 3.298598 5 8 0 1.311354 -1.548787 2.990012 6 6 0 5.656849 1.270198 2.190747 7 6 0 5.604801 -0.286385 2.161100 8 1 0 5.447482 1.671662 1.210547 9 1 0 6.660658 1.588107 2.452051 10 1 0 5.535617 -0.657327 1.147085 11 1 0 6.528604 -0.674251 2.577335 12 6 0 4.205644 -0.250001 4.222028 13 1 0 3.672722 -0.787582 4.981256 14 6 0 4.327699 1.140948 4.321475 15 1 0 3.904986 1.648062 5.166170 16 6 0 2.832589 -0.019616 1.862615 17 1 0 3.137946 -0.656745 1.062716 18 6 0 2.898538 1.343743 1.923508 19 1 0 3.278087 2.025507 1.199367 20 6 0 4.487591 -0.842665 3.025149 21 1 0 4.240570 -1.874351 2.866905 22 6 0 4.705523 1.854880 3.216831 23 1 0 4.608214 2.923822 3.227484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288006 0.000000 3 O 1.387288 1.394902 0.000000 4 O 3.426188 1.205688 2.281395 0.000000 5 O 1.189332 3.410361 2.264753 4.480441 0.000000 6 C 4.286265 3.837683 4.499672 4.505438 5.241072 7 C 3.872784 4.298149 4.514378 5.241958 4.551312 8 H 4.531950 3.922294 4.769049 4.541414 5.535823 9 H 5.300382 4.759051 5.446019 5.289497 6.224512 10 H 4.101315 4.719957 4.942461 5.724941 4.694196 11 H 4.746809 5.235047 5.376765 6.129436 5.306111 12 C 2.804723 3.319448 3.024131 4.193298 3.403178 13 H 2.888256 3.727242 3.055576 4.557100 3.181280 14 C 3.364972 2.841186 3.069769 3.401019 4.255091 15 H 3.810294 2.974649 3.153758 3.217328 4.656440 16 C 1.480569 2.304266 2.291118 3.485145 2.433833 17 H 2.214572 3.324874 3.282069 4.479259 2.801186 18 C 2.307298 1.479886 2.296922 2.451196 3.467465 19 H 3.326271 2.215573 3.287434 2.823897 4.455336 20 C 2.729076 3.680066 3.461870 4.737853 3.253970 21 H 2.820732 4.343643 3.853541 5.477933 2.949823 22 C 3.752963 2.787061 3.527660 3.272027 4.812149 23 H 4.434025 2.914468 3.939945 2.999365 5.561467 6 7 8 9 10 6 C 0.000000 7 C 1.557735 0.000000 8 H 1.079722 2.182257 0.000000 9 H 1.084886 2.170992 1.737846 0.000000 10 H 2.195286 1.081948 2.331520 2.830305 0.000000 11 H 2.165707 1.084944 2.922369 2.269669 1.741242 12 C 2.922859 2.491262 3.782058 3.540982 3.374910 13 H 3.994767 3.455055 4.838998 4.579142 4.264764 14 C 2.514627 2.887124 3.348648 3.022812 3.843125 15 H 3.473464 3.957512 4.245799 3.868303 4.911906 16 C 3.122137 2.800967 3.181710 4.193605 2.867929 17 H 3.366072 2.725617 3.282878 4.402171 2.399155 18 C 2.772203 3.168221 2.667013 3.806917 3.400191 19 H 2.685487 3.418095 2.198092 3.633500 3.506676 20 C 2.554914 1.517955 3.245922 3.310485 2.158665 21 H 3.514431 2.209281 4.095652 4.244708 2.473070 22 C 1.516484 2.551134 2.146916 2.116273 3.359180 23 H 2.215611 3.526441 2.517997 2.568649 4.244144 11 12 13 14 15 11 H 0.000000 12 C 2.877699 0.000000 13 H 3.734667 1.072113 0.000000 14 C 3.343793 1.399830 2.140919 0.000000 15 H 4.356441 2.141131 2.453672 1.072083 0.000000 16 C 3.820981 2.739560 3.319868 3.102943 3.852878 17 H 3.713615 3.359564 3.957026 3.907265 4.768524 18 C 4.204422 3.087351 3.806801 2.798906 3.408872 19 H 4.444474 3.895481 4.729894 3.410526 4.033732 20 C 2.096339 1.365014 2.119764 2.375025 3.335734 21 H 2.599844 2.115678 2.444176 3.348939 4.219791 22 C 3.182623 2.385545 3.341030 1.368462 2.117441 23 H 4.129978 3.350273 4.210153 2.110485 2.424994 16 17 18 19 20 16 C 0.000000 17 H 1.067245 0.000000 18 C 1.366311 2.190943 0.000000 19 H 2.195654 2.689384 1.064537 0.000000 20 C 2.183558 2.388985 2.918747 3.608711 0.000000 21 H 2.535952 2.439968 3.612088 4.349247 1.072584 22 C 2.975823 3.661389 2.280162 2.477266 2.713114 23 H 3.698587 4.434903 2.668332 2.586400 3.773846 21 22 23 21 H 0.000000 22 C 3.774360 0.000000 23 H 4.825727 1.073414 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 -1.471232 -1.124913 -0.208212 2 6 0 -1.422853 1.162447 -0.233024 3 8 0 -1.970462 0.031645 0.372916 4 8 0 -1.818382 2.277259 0.000286 5 8 0 -1.931475 -2.201754 -0.000604 6 6 0 2.377038 0.730886 -0.553020 7 6 0 2.380977 -0.824656 -0.470496 8 1 0 2.260293 1.052303 -1.577160 9 1 0 3.335846 1.108027 -0.213273 10 1 0 2.433193 -1.269603 -1.455334 11 1 0 3.267512 -1.143138 0.067768 12 6 0 0.768989 -0.699317 1.424807 13 1 0 0.176352 -1.202972 2.162737 14 6 0 0.832735 0.699046 1.431284 15 1 0 0.305243 1.247195 2.186695 16 6 0 -0.350818 -0.695167 -1.075434 17 1 0 0.059651 -1.374558 -1.788845 18 6 0 -0.337770 0.670620 -1.110956 19 1 0 0.093847 1.314105 -1.840938 20 6 0 1.197156 -1.363712 0.311921 21 1 0 1.003408 -2.413424 0.207032 22 6 0 1.302250 1.347350 0.321353 23 1 0 1.168372 2.409362 0.241194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2393579 0.8995616 0.6752703 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.0143116325 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.608770768 A.U. after 14 cycles Convg = 0.9249D-08 -V/T = 2.0019 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 -0.000700896 0.002661997 -0.004265580 2 6 -0.004405959 0.021641196 0.006941218 3 8 -0.003005843 0.003868062 0.001702103 4 8 0.006099992 -0.023147759 -0.007555734 5 8 0.000046909 -0.004869495 0.002382738 6 6 -0.000386327 -0.001162656 -0.001447852 7 6 -0.000021775 0.000553458 0.001915601 8 1 0.001123001 0.001997740 -0.000762075 9 1 -0.000151512 -0.000384461 0.000713942 10 1 -0.000890185 0.000509953 -0.000022675 11 1 0.000223006 -0.000224624 -0.000646119 12 6 -0.001114688 0.002660250 0.003539916 13 1 0.000587267 -0.000149500 0.000336183 14 6 0.000805548 0.000232972 -0.000793549 15 1 -0.000171383 -0.000025706 -0.000097815 16 6 0.002177346 -0.001759710 -0.004860705 17 1 -0.001869748 0.003022249 -0.001159391 18 6 -0.002956052 0.004142461 0.003348061 19 1 -0.000674246 -0.001949657 -0.001061182 20 6 0.004810629 -0.005829138 -0.001799166 21 1 0.000074787 -0.001681618 0.002333352 22 6 0.000536207 -0.000531555 0.001406574 23 1 -0.000136079 0.000425540 -0.000147843 ------------------------------------------------------------------- Cartesian Forces: Max 0.023147759 RMS 0.004577521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025093625 RMS 0.001658536 Search for a saddle point. Step number 55 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 17 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02889 -0.00168 0.00108 0.00629 0.00784 Eigenvalues --- 0.00906 0.00917 0.01085 0.01105 0.01227 Eigenvalues --- 0.01406 0.01466 0.01614 0.02075 0.02161 Eigenvalues --- 0.02322 0.02431 0.02618 0.02958 0.02971 Eigenvalues --- 0.03167 0.03358 0.03394 0.03749 0.03917 Eigenvalues --- 0.04069 0.04394 0.04723 0.05542 0.06022 Eigenvalues --- 0.07151 0.08326 0.09532 0.09953 0.11703 Eigenvalues --- 0.12228 0.13253 0.13902 0.14056 0.17578 Eigenvalues --- 0.19625 0.20088 0.22314 0.25183 0.25505 Eigenvalues --- 0.27015 0.27815 0.28203 0.28995 0.29466 Eigenvalues --- 0.30623 0.30750 0.33707 0.37179 0.38488 Eigenvalues --- 0.39633 0.40427 0.40507 0.40623 0.40821 Eigenvalues --- 0.53088 0.74738 0.86689 Eigenvectors required to have negative eigenvalues: R22 R28 R23 R27 R29 1 -0.34766 -0.33813 -0.25622 -0.23897 -0.23185 R24 R25 R30 D91 D97 1 -0.22264 -0.21236 -0.18137 -0.12057 0.11836 RFO step: Lambda0=8.386182130D-05 Lambda=-2.59633180D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.02692791 RMS(Int)= 0.00069618 Iteration 2 RMS(Cart)= 0.00068626 RMS(Int)= 0.00033932 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00033932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62159 0.00367 0.00000 0.00757 0.00767 2.62927 R2 2.24751 0.00473 0.00000 0.00456 0.00456 2.25207 R3 2.79787 0.00130 0.00000 -0.00271 -0.00283 2.79504 R4 2.63598 -0.00031 0.00000 -0.00646 -0.00631 2.62967 R5 2.27842 -0.02509 0.00000 -0.00714 -0.00714 2.27128 R6 2.79658 -0.00081 0.00000 0.00449 0.00452 2.80110 R7 2.94369 -0.00006 0.00000 0.00255 0.00306 2.94676 R8 2.04038 0.00073 0.00000 0.00096 0.00225 2.04263 R9 2.05014 -0.00008 0.00000 0.00020 0.00020 2.05033 R10 2.86574 0.00047 0.00000 0.00085 0.00142 2.86716 R11 2.04459 -0.00010 0.00000 -0.00056 -0.00056 2.04402 R12 2.05025 0.00002 0.00000 -0.00005 -0.00005 2.05020 R13 2.86852 -0.00049 0.00000 -0.00120 -0.00061 2.86791 R14 6.01256 0.00052 0.00000 0.11471 0.11376 6.12632 R15 2.02600 0.00002 0.00000 0.00009 0.00009 2.02609 R16 2.64530 -0.00041 0.00000 -0.00438 -0.00412 2.64118 R17 2.57950 0.00361 0.00000 0.00201 0.00212 2.58163 R18 2.02594 -0.00002 0.00000 0.00003 0.00003 2.02597 R19 2.58602 -0.00041 0.00000 0.00355 0.00369 2.58971 R20 2.01680 -0.00162 0.00000 -0.00047 -0.00068 2.01612 R21 2.58195 0.00057 0.00000 0.00340 0.00380 2.58575 R22 4.12633 0.00171 0.00000 0.07227 0.07203 4.19836 R23 4.79225 0.00185 0.00000 0.10734 0.10759 4.89985 R24 5.62349 0.00076 0.00000 -0.04469 -0.04537 5.57812 R25 4.51453 0.00125 0.00000 0.11152 0.11205 4.62658 R26 2.01168 -0.00072 0.00000 0.00100 0.00101 2.01269 R27 5.51563 0.00182 0.00000 0.04856 0.04775 5.56338 R28 4.30888 0.00052 0.00000 -0.07777 -0.07806 4.23082 R29 5.04242 0.00022 0.00000 -0.08718 -0.08705 4.95537 R30 4.68135 0.00037 0.00000 -0.04923 -0.04887 4.63248 R31 2.02689 0.00034 0.00000 0.00082 0.00101 2.02790 R32 2.02846 0.00039 0.00000 -0.00036 -0.00033 2.02813 A1 2.14415 0.00023 0.00000 -0.00471 -0.00462 2.13952 A2 1.85012 -0.00008 0.00000 0.00060 0.00033 1.85044 A3 2.28881 -0.00014 0.00000 0.00432 0.00441 2.29322 A4 2.13734 -0.00093 0.00000 0.00216 0.00217 2.13951 A5 1.85056 0.00119 0.00000 0.00208 0.00206 1.85262 A6 2.29511 -0.00025 0.00000 -0.00420 -0.00419 2.29092 A7 1.93114 -0.00115 0.00000 0.00172 0.00176 1.93291 A8 1.92601 0.00046 0.00000 0.00502 0.00534 1.93135 A9 1.90532 -0.00003 0.00000 -0.00539 -0.00481 1.90051 A10 1.95755 -0.00021 0.00000 0.00817 0.00676 1.96431 A11 1.86410 -0.00013 0.00000 0.00050 0.00011 1.86422 A12 1.92757 -0.00008 0.00000 0.00406 0.00455 1.93212 A13 1.88020 -0.00002 0.00000 -0.01336 -0.01303 1.86717 A14 1.94182 -0.00036 0.00000 -0.00365 -0.00355 1.93827 A15 1.89809 -0.00004 0.00000 0.00225 0.00270 1.90079 A16 1.96054 0.00053 0.00000 -0.00028 -0.00128 1.95926 A17 1.86653 0.00014 0.00000 -0.00162 -0.00177 1.86475 A18 1.93990 -0.00024 0.00000 -0.00610 -0.00569 1.93421 A19 1.85177 -0.00003 0.00000 0.01025 0.01040 1.86217 A20 1.34454 -0.00013 0.00000 -0.05007 -0.05008 1.29446 A21 2.08435 0.00035 0.00000 -0.00087 -0.00082 2.08353 A22 2.10122 0.00056 0.00000 -0.00415 -0.00417 2.09705 A23 2.06657 -0.00092 0.00000 0.00698 0.00692 2.07349 A24 2.08474 -0.00038 0.00000 0.00124 0.00124 2.08598 A25 2.07730 0.00076 0.00000 -0.00334 -0.00335 2.07395 A26 2.09219 -0.00037 0.00000 0.00180 0.00183 2.09402 A27 2.09188 0.00029 0.00000 0.00796 0.00814 2.10002 A28 1.88873 -0.00051 0.00000 0.00191 0.00203 1.89075 A29 1.64632 0.00023 0.00000 -0.01181 -0.01193 1.63439 A30 1.48191 0.00016 0.00000 -0.02240 -0.02211 1.45980 A31 1.92268 0.00001 0.00000 0.01565 0.01552 1.93820 A32 1.49932 -0.00015 0.00000 -0.02171 -0.02125 1.47808 A33 0.97526 0.00019 0.00000 0.01768 0.01743 0.99269 A34 1.25198 0.00011 0.00000 -0.00757 -0.00772 1.24427 A35 1.58443 0.00011 0.00000 -0.01105 -0.01126 1.57317 A36 0.70928 0.00008 0.00000 -0.00566 -0.00563 0.70365 A37 2.23355 0.00009 0.00000 -0.01203 -0.01231 2.22124 A38 1.26751 0.00044 0.00000 0.04778 0.04794 1.31545 A39 2.13773 -0.00006 0.00000 -0.00975 -0.01026 2.12746 A40 2.32588 -0.00018 0.00000 -0.02206 -0.02282 2.30306 A41 1.06799 -0.00007 0.00000 0.00459 0.00448 1.07247 A42 1.50178 -0.00017 0.00000 -0.00697 -0.00696 1.49482 A43 1.88577 0.00062 0.00000 -0.00177 -0.00201 1.88376 A44 2.09809 0.00030 0.00000 0.00116 0.00051 2.09860 A45 1.90501 0.00046 0.00000 -0.00270 -0.00302 1.90199 A46 1.62691 0.00028 0.00000 0.02705 0.02710 1.65401 A47 1.46730 0.00007 0.00000 0.03181 0.03189 1.49919 A48 2.24713 -0.00101 0.00000 -0.01596 -0.01640 2.23073 A49 2.26997 0.00004 0.00000 0.02101 0.02051 2.29049 A50 2.14406 -0.00057 0.00000 0.02013 0.02049 2.16456 A51 1.29194 0.00028 0.00000 -0.00229 -0.00211 1.28982 A52 1.07286 -0.00016 0.00000 -0.00022 -0.00029 1.07257 A53 1.48098 -0.00008 0.00000 0.00796 0.00799 1.48897 A54 2.08520 -0.00031 0.00000 0.01118 0.01041 2.09561 A55 1.68772 -0.00043 0.00000 -0.03956 -0.03974 1.64798 A56 1.49040 -0.00021 0.00000 -0.04986 -0.04967 1.44073 A57 1.48202 -0.00026 0.00000 -0.01887 -0.01907 1.46295 A58 2.02419 0.00050 0.00000 0.00634 0.00694 2.03113 A59 1.71794 0.00012 0.00000 -0.00334 -0.00315 1.71479 A60 2.17704 -0.00037 0.00000 -0.01232 -0.01269 2.16436 A61 1.46384 -0.00011 0.00000 -0.01691 -0.01657 1.44727 A62 2.09372 -0.00009 0.00000 -0.00955 -0.00956 2.08416 A63 0.82859 -0.00048 0.00000 -0.01337 -0.01317 0.81542 A64 1.39342 0.00059 0.00000 0.04726 0.04726 1.44068 A65 2.14059 0.00002 0.00000 0.02130 0.02118 2.16177 A66 2.11558 0.00017 0.00000 -0.01359 -0.01420 2.10138 A67 1.41421 -0.00018 0.00000 0.01690 0.01669 1.43090 A68 1.59773 0.00001 0.00000 0.03744 0.03729 1.63502 A69 1.40706 -0.00015 0.00000 0.04373 0.04370 1.45076 A70 2.03480 0.00013 0.00000 -0.00194 -0.00177 2.03303 A71 1.43533 0.00058 0.00000 0.01677 0.01714 1.45246 A72 1.69321 0.00040 0.00000 0.00674 0.00691 1.70012 A73 2.13440 0.00022 0.00000 0.01099 0.01100 2.14540 A74 2.07886 -0.00034 0.00000 0.00310 0.00285 2.08171 A75 0.80947 -0.00035 0.00000 0.00517 0.00524 0.81472 A76 2.18309 -0.00022 0.00000 -0.00535 -0.00536 2.17773 A77 1.45781 0.00011 0.00000 -0.02048 -0.02034 1.43747 A78 3.59120 0.00014 0.00000 -0.01375 -0.01311 3.57809 A79 3.39582 -0.00049 0.00000 0.00773 0.00835 3.40417 D1 -2.94164 -0.00085 0.00000 -0.03735 -0.03742 -2.97907 D2 0.18572 -0.00043 0.00000 -0.02427 -0.02435 0.16137 D3 -2.91246 0.00059 0.00000 0.03384 0.03390 -2.87856 D4 -0.13122 0.00028 0.00000 0.02552 0.02556 -0.10566 D5 1.80604 0.00020 0.00000 0.01053 0.01014 1.81618 D6 2.20805 0.00005 0.00000 -0.00605 -0.00637 2.20168 D7 0.74393 0.00018 0.00000 0.01193 0.01201 0.75594 D8 0.21326 0.00107 0.00000 0.04833 0.04848 0.26174 D9 2.99450 0.00076 0.00000 0.04001 0.04014 3.03464 D10 -1.35142 0.00068 0.00000 0.02501 0.02471 -1.32671 D11 -0.94942 0.00053 0.00000 0.00844 0.00821 -0.94121 D12 -2.41354 0.00066 0.00000 0.02641 0.02659 -2.38695 D13 2.99166 -0.00005 0.00000 0.01246 0.01243 3.00409 D14 -0.16756 0.00033 0.00000 0.01455 0.01459 -0.15298 D15 0.07965 -0.00001 0.00000 0.00226 0.00220 0.08185 D16 2.90858 -0.00045 0.00000 -0.04880 -0.04906 2.85952 D17 -0.75550 -0.00029 0.00000 -0.01008 -0.01026 -0.76576 D18 -1.81778 -0.00017 0.00000 -0.02011 -0.01994 -1.83772 D19 -2.19438 -0.00017 0.00000 -0.03058 -0.03062 -2.22501 D20 -3.08181 0.00040 0.00000 0.00471 0.00473 -3.07709 D21 -0.25288 -0.00004 0.00000 -0.04634 -0.04653 -0.29941 D22 2.36623 0.00012 0.00000 -0.00763 -0.00774 2.35849 D23 1.30395 0.00025 0.00000 -0.01765 -0.01741 1.28653 D24 0.92734 0.00024 0.00000 -0.02812 -0.02810 0.89924 D25 0.16546 -0.00032 0.00000 -0.11677 -0.11693 0.04853 D26 2.21687 -0.00037 0.00000 -0.11951 -0.11952 2.09736 D27 -2.02198 -0.00012 0.00000 -0.10562 -0.10571 -2.12769 D28 -1.87816 -0.00041 0.00000 -0.11709 -0.11729 -1.99545 D29 0.17326 -0.00047 0.00000 -0.11983 -0.11988 0.05337 D30 2.21759 -0.00022 0.00000 -0.10594 -0.10607 2.11152 D31 2.32257 -0.00023 0.00000 -0.10196 -0.10207 2.22050 D32 -1.90921 -0.00029 0.00000 -0.10471 -0.10466 -2.01386 D33 0.13512 -0.00003 0.00000 -0.09082 -0.09084 0.04428 D34 1.02190 -0.00019 0.00000 0.01285 0.01204 1.03394 D35 3.09088 -0.00005 0.00000 0.00943 0.00927 3.10015 D36 -1.15248 -0.00019 0.00000 -0.00404 -0.00379 -1.15627 D37 0.45739 0.00027 0.00000 0.07363 0.07351 0.53090 D38 -0.85500 -0.00025 0.00000 0.03759 0.03779 -0.81721 D39 -1.27324 -0.00023 0.00000 0.04426 0.04467 -1.22857 D40 -1.67556 0.00007 0.00000 0.03638 0.03652 -1.63904 D41 -3.03431 0.00006 0.00000 0.03549 0.03572 -2.99859 D42 2.61362 0.00066 0.00000 0.08898 0.08882 2.70244 D43 1.30123 0.00014 0.00000 0.05295 0.05310 1.35433 D44 0.88299 0.00016 0.00000 0.05961 0.05998 0.94297 D45 0.48067 0.00046 0.00000 0.05173 0.05183 0.53250 D46 -0.87808 0.00045 0.00000 0.05085 0.05103 -0.82705 D47 -1.63973 0.00045 0.00000 0.08412 0.08393 -1.55580 D48 -2.95213 -0.00007 0.00000 0.04808 0.04821 -2.90392 D49 2.91282 -0.00004 0.00000 0.05475 0.05509 2.96791 D50 2.51049 0.00026 0.00000 0.04687 0.04694 2.55743 D51 1.15174 0.00025 0.00000 0.04598 0.04615 1.19789 D52 -0.67124 0.00017 0.00000 0.07054 0.07044 -0.60079 D53 1.13775 -0.00003 0.00000 0.04536 0.04494 1.18269 D54 1.55698 -0.00052 0.00000 0.02704 0.02694 1.58391 D55 0.72527 -0.00006 0.00000 0.03760 0.03736 0.76263 D56 2.88935 -0.00006 0.00000 0.05321 0.05284 2.94219 D57 -2.85973 0.00042 0.00000 0.08034 0.08048 -2.77925 D58 -1.05074 0.00023 0.00000 0.05516 0.05497 -0.99577 D59 -0.63152 -0.00026 0.00000 0.03685 0.03697 -0.59454 D60 -1.46322 0.00020 0.00000 0.04741 0.04740 -1.41583 D61 0.70086 0.00020 0.00000 0.06301 0.06287 0.76373 D62 1.40053 0.00039 0.00000 0.07953 0.07958 1.48011 D63 -3.07366 0.00020 0.00000 0.05435 0.05407 -3.01959 D64 -2.65444 -0.00029 0.00000 0.03603 0.03607 -2.61836 D65 2.79704 0.00017 0.00000 0.04660 0.04650 2.84354 D66 -1.32206 0.00017 0.00000 0.06220 0.06198 -1.26009 D67 -1.98022 0.00000 0.00000 -0.03572 -0.03624 -2.01646 D68 1.81538 -0.00014 0.00000 -0.02535 -0.02509 1.79029 D69 -0.43102 0.00026 0.00000 -0.00115 -0.00104 -0.43207 D70 -0.71456 0.00043 0.00000 0.01229 0.01220 -0.70236 D71 0.73416 0.00004 0.00000 0.01364 0.01387 0.74803 D72 0.02282 -0.00002 0.00000 -0.01530 -0.01538 0.00744 D73 -2.86235 -0.00001 0.00000 -0.01429 -0.01445 -2.87680 D74 2.90043 -0.00003 0.00000 -0.00779 -0.00780 2.89263 D75 0.01527 -0.00001 0.00000 -0.00678 -0.00687 0.00839 D76 -2.78527 -0.00020 0.00000 -0.00669 -0.00691 -2.79218 D77 1.70611 0.00032 0.00000 0.03900 0.03924 1.74534 D78 1.64375 0.00067 0.00000 0.06548 0.06504 1.70879 D79 2.09096 0.00011 0.00000 0.02757 0.02777 2.11873 D80 -0.07950 0.00018 0.00000 0.01543 0.01540 -0.06409 D81 0.62294 -0.00015 0.00000 -0.01481 -0.01509 0.60785 D82 -1.16887 0.00036 0.00000 0.03088 0.03106 -1.13781 D83 -1.23123 0.00071 0.00000 0.05737 0.05686 -1.17437 D84 -0.78402 0.00015 0.00000 0.01945 0.01959 -0.76443 D85 -2.95447 0.00022 0.00000 0.00731 0.00722 -2.94725 D86 -0.57430 -0.00009 0.00000 -0.02073 -0.02033 -0.59463 D87 0.72661 0.00002 0.00000 0.01508 0.01484 0.74145 D88 1.10297 0.00020 0.00000 0.02524 0.02511 1.12808 D89 1.15463 -0.00002 0.00000 0.03755 0.03770 1.19233 D90 2.92602 0.00003 0.00000 0.01944 0.01953 2.94554 D91 2.82483 -0.00007 0.00000 -0.01963 -0.01930 2.80553 D92 -2.15744 0.00004 0.00000 0.01618 0.01587 -2.14157 D93 -1.78108 0.00022 0.00000 0.02634 0.02614 -1.75494 D94 -1.72942 -0.00001 0.00000 0.03865 0.03872 -1.69070 D95 0.04197 0.00004 0.00000 0.02054 0.02055 0.06252 D96 0.03103 -0.00004 0.00000 -0.01649 -0.01652 0.01451 D97 -2.76275 0.00009 0.00000 0.03587 0.03546 -2.72729 D98 1.73422 0.00063 0.00000 0.03505 0.03578 1.77000 D99 -2.63046 -0.00050 0.00000 -0.01678 -0.01595 -2.64641 D100 0.85894 -0.00037 0.00000 0.03559 0.03604 0.89498 D101 -0.92727 0.00017 0.00000 0.03476 0.03635 -0.89092 D102 2.77424 -0.00035 0.00000 -0.01991 -0.01975 2.75448 D103 -0.01955 -0.00022 0.00000 0.03246 0.03223 0.01268 D104 -1.80576 0.00032 0.00000 0.03163 0.03254 -1.77322 D105 -1.72216 0.00033 0.00000 0.02558 0.02445 -1.69772 D106 1.76724 0.00047 0.00000 0.07795 0.07643 1.84367 D107 -0.01898 0.00101 0.00000 0.07712 0.07674 0.05777 D108 -3.05185 0.00020 0.00000 -0.03676 -0.03662 -3.08847 D109 -0.93629 -0.00020 0.00000 -0.03560 -0.03568 -0.97197 D110 -0.36861 0.00013 0.00000 -0.01535 -0.01532 -0.38394 D111 1.74695 -0.00027 0.00000 -0.01419 -0.01439 1.73256 D112 -1.12043 0.00009 0.00000 -0.01277 -0.01274 -1.13317 D113 0.99513 -0.00030 0.00000 -0.01161 -0.01180 0.98333 D114 2.63285 0.00033 0.00000 -0.03683 -0.03681 2.59604 D115 0.47846 0.00027 0.00000 -0.01340 -0.01345 0.46502 D116 -2.15712 0.00032 0.00000 0.00732 0.00734 -2.14978 D117 -1.62085 0.00032 0.00000 -0.02822 -0.02819 -1.64904 D118 -0.48998 -0.00013 0.00000 -0.00059 -0.00022 -0.49020 D119 -2.64436 -0.00019 0.00000 0.02284 0.02315 -2.62122 D120 1.00324 -0.00014 0.00000 0.04356 0.04393 1.04717 D121 1.53950 -0.00014 0.00000 0.00802 0.00840 1.54790 D122 0.02203 -0.00021 0.00000 -0.06589 -0.06570 -0.04366 D123 -2.13235 -0.00027 0.00000 -0.04246 -0.04233 -2.17468 D124 1.51525 -0.00022 0.00000 -0.02174 -0.02154 1.49370 D125 2.05151 -0.00022 0.00000 -0.05728 -0.05707 1.99444 D126 1.17247 0.00009 0.00000 -0.01510 -0.01495 1.15752 D127 -0.98192 0.00002 0.00000 0.00833 0.00842 -0.97349 D128 2.66569 0.00008 0.00000 0.02904 0.02921 2.69489 D129 -3.08123 0.00007 0.00000 -0.00649 -0.00632 -3.08756 D130 1.18252 0.00023 0.00000 -0.00841 -0.00839 1.17412 D131 -0.97187 0.00017 0.00000 0.01502 0.01497 -0.95690 D132 2.67573 0.00022 0.00000 0.03574 0.03576 2.71149 D133 -3.07119 0.00022 0.00000 0.00020 0.00023 -3.07096 D134 -2.56470 0.00006 0.00000 -0.05066 -0.05064 -2.61534 D135 -0.46295 -0.00020 0.00000 -0.03311 -0.03323 -0.49618 D136 2.17545 0.00006 0.00000 -0.00104 -0.00108 2.17437 D137 1.66379 -0.00038 0.00000 -0.05059 -0.05091 1.61289 D138 0.03785 0.00055 0.00000 -0.01781 -0.01765 0.02020 D139 2.13960 0.00030 0.00000 -0.00027 -0.00024 2.13936 D140 -1.50518 0.00056 0.00000 0.03180 0.03191 -1.47328 D141 -2.01684 0.00012 0.00000 -0.01774 -0.01792 -2.03476 D142 -1.11539 0.00006 0.00000 -0.01637 -0.01626 -1.13165 D143 0.98636 -0.00019 0.00000 0.00118 0.00115 0.98751 D144 -2.65842 0.00007 0.00000 0.03325 0.03330 -2.62513 D145 3.11310 -0.00037 0.00000 -0.01630 -0.01653 3.09658 D146 -1.13546 0.00004 0.00000 -0.01342 -0.01339 -1.14885 D147 0.96629 -0.00021 0.00000 0.00413 0.00402 0.97032 D148 -2.67849 0.00005 0.00000 0.03620 0.03617 -2.64232 D149 3.09304 -0.00039 0.00000 -0.01335 -0.01366 3.07938 D150 3.06716 0.00032 0.00000 -0.03069 -0.03074 3.03642 D151 0.94289 0.00011 0.00000 -0.02369 -0.02379 0.91910 D152 1.14582 -0.00007 0.00000 -0.01252 -0.01235 1.13347 D153 -0.97845 -0.00028 0.00000 -0.00552 -0.00540 -0.98385 Item Value Threshold Converged? Maximum Force 0.025094 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.154691 0.001800 NO RMS Displacement 0.026935 0.001200 NO Predicted change in Energy=-1.688446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.793975 -0.484548 2.787845 2 6 0 1.915260 1.795855 2.958415 3 8 0 1.378802 0.633627 3.504200 4 8 0 1.587576 2.893284 3.322912 5 8 0 1.335507 -1.569537 2.969123 6 6 0 5.671580 1.256929 2.202546 7 6 0 5.589102 -0.299282 2.147772 8 1 0 5.529341 1.681210 1.218612 9 1 0 6.665878 1.544790 2.527676 10 1 0 5.454914 -0.645794 1.131951 11 1 0 6.527910 -0.713693 2.499835 12 6 0 4.222041 -0.231821 4.239135 13 1 0 3.708891 -0.764208 5.015515 14 6 0 4.323214 1.160169 4.313693 15 1 0 3.893026 1.677076 5.148640 16 6 0 2.834857 -0.006537 1.852042 17 1 0 3.142140 -0.615310 1.031545 18 6 0 2.901584 1.357153 1.942615 19 1 0 3.259381 2.043420 1.210910 20 6 0 4.502737 -0.849575 3.053420 21 1 0 4.258532 -1.887098 2.928938 22 6 0 4.690659 1.857012 3.192342 23 1 0 4.596442 2.926081 3.184474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289987 0.000000 3 O 1.391348 1.391562 0.000000 4 O 3.426171 1.201909 2.276511 0.000000 5 O 1.191745 3.414980 2.267622 4.483913 0.000000 6 C 4.290819 3.869331 4.528880 4.540040 5.232406 7 C 3.853181 4.306258 4.520713 5.252204 4.514558 8 H 4.594122 4.012685 4.852661 4.629764 5.587476 9 H 5.284064 4.776708 5.453163 5.314131 6.189245 10 H 4.021251 4.671913 4.886632 5.681698 4.604130 11 H 4.748221 5.271117 5.416395 6.172086 5.283346 12 C 2.840003 3.327604 3.061558 4.188812 3.425564 13 H 2.950869 3.742018 3.109233 4.554353 3.235619 14 C 3.380881 2.835334 3.098724 3.386598 4.264452 15 H 3.827791 2.953431 3.180298 3.182380 4.672440 16 C 1.479073 2.306152 2.293367 3.482547 2.436983 17 H 2.217935 3.321412 3.283782 4.469594 2.815790 18 C 2.309345 1.482277 2.298021 2.447762 3.474453 19 H 3.320355 2.218495 3.283789 2.824492 4.454891 20 C 2.746118 3.701671 3.487415 4.751819 3.249122 21 H 2.839206 4.365311 3.870119 5.490107 2.940498 22 C 3.746638 2.785911 3.544337 3.274146 4.800844 23 H 4.432101 2.918433 3.963683 3.012228 5.557936 6 7 8 9 10 6 C 0.000000 7 C 1.559357 0.000000 8 H 1.080912 2.188437 0.000000 9 H 1.084990 2.168957 1.738958 0.000000 10 H 2.193962 1.081651 2.329806 2.865857 0.000000 11 H 2.169109 1.084917 2.893827 2.262865 1.739838 12 C 2.909507 2.499441 3.806872 3.472430 3.368373 13 H 3.981198 3.460535 4.869351 4.501620 4.259658 14 C 2.506870 2.902358 3.362403 2.970836 3.829586 15 H 3.466879 3.973396 4.257072 3.817808 4.895816 16 C 3.125091 2.785502 3.241908 4.188056 2.791394 17 H 3.357765 2.708037 3.317790 4.395586 2.315154 18 C 2.783969 3.163640 2.744868 3.814107 3.344916 19 H 2.724080 3.434176 2.298690 3.686018 3.472531 20 C 2.554905 1.517633 3.290184 3.269338 2.154114 21 H 3.522677 2.214001 4.156079 4.211197 2.490247 22 C 1.517235 2.558892 2.151721 2.107309 3.330665 23 H 2.214988 3.530310 2.506913 2.573308 4.208101 11 12 13 14 15 11 H 0.000000 12 C 2.928208 0.000000 13 H 3.778633 1.072159 0.000000 14 C 3.414986 1.397651 2.138497 0.000000 15 H 4.435602 2.139939 2.451835 1.072097 0.000000 16 C 3.815540 2.770062 3.368318 3.104213 3.849914 17 H 3.691747 3.406154 4.026835 3.914046 4.771723 18 C 4.212973 3.089084 3.820292 2.771614 3.371039 19 H 4.466127 3.908142 4.749722 3.396931 4.005176 20 C 2.103865 1.366137 2.118324 2.378989 3.338512 21 H 2.590577 2.111371 2.432445 3.347770 4.214737 22 C 3.234746 2.382981 3.340452 1.370414 2.120306 23 H 4.176991 3.350347 4.214106 2.113821 2.431616 16 17 18 19 20 16 C 0.000000 17 H 1.066884 0.000000 18 C 1.368322 2.185984 0.000000 19 H 2.189428 2.667352 1.065070 0.000000 20 C 2.221676 2.448282 2.944015 3.648315 0.000000 21 H 2.592887 2.542416 3.652301 4.404418 1.073120 22 C 2.951816 3.630335 2.238853 2.451403 2.716657 23 H 3.671349 4.392214 2.622268 2.542002 3.779092 21 22 23 21 H 0.000000 22 C 3.778157 0.000000 23 H 4.831788 1.073242 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 -1.456551 -1.145185 -0.217466 2 6 0 -1.448768 1.144773 -0.225926 3 8 0 -1.990738 0.003633 0.357607 4 8 0 -1.858241 2.249684 0.010906 5 8 0 -1.885992 -2.234140 0.006167 6 6 0 2.385273 0.736514 -0.550227 7 6 0 2.373784 -0.821364 -0.483327 8 1 0 2.329546 1.074604 -1.575391 9 1 0 3.327130 1.098327 -0.151228 10 1 0 2.361455 -1.252825 -1.475123 11 1 0 3.286883 -1.159436 -0.004784 12 6 0 0.793202 -0.658312 1.446020 13 1 0 0.224003 -1.153077 2.208087 14 6 0 0.828020 0.738545 1.414298 15 1 0 0.291473 1.297265 2.155473 16 6 0 -0.344002 -0.690711 -1.079641 17 1 0 0.072729 -1.345904 -1.811283 18 6 0 -0.343913 0.677506 -1.096617 19 1 0 0.059838 1.321229 -1.842927 20 6 0 1.222213 -1.352448 0.350366 21 1 0 1.035775 -2.407442 0.288611 22 6 0 1.281805 1.362690 0.281798 23 1 0 1.144560 2.421796 0.175465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375340 0.8966510 0.6731488 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1162399471 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610006820 A.U. after 14 cycles Convg = 0.5627D-08 -V/T = 2.0019 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 -0.001037131 -0.000875902 -0.001833565 2 6 -0.003022560 0.016724577 0.005112148 3 8 -0.001832407 0.001955847 0.001519478 4 8 0.004622745 -0.017014272 -0.005779261 5 8 0.000860528 -0.000322616 0.000690825 6 6 0.000250479 -0.000397369 -0.000750021 7 6 -0.000440064 0.000446354 0.001057304 8 1 0.000123119 0.001124338 -0.000254069 9 1 -0.000053768 -0.000066913 0.000019618 10 1 -0.000201099 0.000008777 0.000077290 11 1 0.000068123 0.000050407 -0.000102519 12 6 -0.001001860 0.001949378 0.003168556 13 1 0.000245911 -0.000096175 0.000165931 14 6 0.000217543 0.000140866 -0.000641866 15 1 0.000091439 0.000001498 0.000066784 16 6 0.001306848 -0.001883945 -0.002827235 17 1 -0.000960072 0.001482083 0.000483209 18 6 -0.001587630 0.002102074 0.001397627 19 1 -0.000056785 -0.001043069 -0.000623788 20 6 0.002360222 -0.003209743 -0.002818669 21 1 -0.000060676 -0.000866552 0.000657442 22 6 0.000322063 -0.000766181 0.001021118 23 1 -0.000214968 0.000556538 0.000193662 ------------------------------------------------------------------- Cartesian Forces: Max 0.017014272 RMS 0.003293613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018548225 RMS 0.001189752 Search for a saddle point. Step number 56 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 17 18 22 23 24 26 27 28 30 31 32 33 34 35 38 39 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02812 -0.00416 0.00301 0.00530 0.00739 Eigenvalues --- 0.00850 0.00912 0.01087 0.01101 0.01224 Eigenvalues --- 0.01372 0.01439 0.01596 0.02049 0.02152 Eigenvalues --- 0.02331 0.02425 0.02613 0.02929 0.02986 Eigenvalues --- 0.03187 0.03356 0.03402 0.03793 0.03908 Eigenvalues --- 0.04082 0.04408 0.04738 0.05566 0.06039 Eigenvalues --- 0.07152 0.08455 0.09550 0.09975 0.11707 Eigenvalues --- 0.12234 0.13293 0.13952 0.14136 0.17614 Eigenvalues --- 0.19527 0.20160 0.22354 0.25267 0.25810 Eigenvalues --- 0.27234 0.27872 0.28359 0.28968 0.29493 Eigenvalues --- 0.30728 0.30759 0.33678 0.37268 0.38654 Eigenvalues --- 0.39633 0.40429 0.40508 0.40625 0.40818 Eigenvalues --- 0.53119 0.77814 0.88077 Eigenvectors required to have negative eigenvalues: R28 R22 R23 R29 R27 1 0.34321 0.34018 0.25122 0.23816 0.23316 R24 R25 R30 D97 D76 1 0.22985 0.20001 0.18845 -0.11926 -0.11913 RFO step: Lambda0=1.718753990D-05 Lambda=-4.27229043D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.04440714 RMS(Int)= 0.00143598 Iteration 2 RMS(Cart)= 0.00122684 RMS(Int)= 0.00073090 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00073090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62927 0.00229 0.00000 0.00297 0.00324 2.63251 R2 2.25207 0.00007 0.00000 -0.00911 -0.00911 2.24296 R3 2.79504 0.00066 0.00000 0.00329 0.00335 2.79840 R4 2.62967 0.00027 0.00000 0.01757 0.01762 2.64729 R5 2.27128 -0.01855 0.00000 -0.04359 -0.04359 2.22769 R6 2.80110 -0.00074 0.00000 -0.00353 -0.00372 2.79738 R7 2.94676 0.00009 0.00000 -0.00238 -0.00127 2.94548 R8 2.04263 0.00034 0.00000 -0.00084 -0.00037 2.04225 R9 2.05033 -0.00006 0.00000 -0.00135 -0.00135 2.04898 R10 2.86716 0.00028 0.00000 0.00366 0.00392 2.87108 R11 2.04402 -0.00005 0.00000 0.00033 0.00033 2.04435 R12 2.05020 0.00001 0.00000 0.00027 0.00027 2.05047 R13 2.86791 -0.00042 0.00000 -0.00643 -0.00566 2.86225 R14 6.12632 0.00021 0.00000 0.14777 0.14614 6.27246 R15 2.02609 0.00005 0.00000 0.00004 0.00004 2.02613 R16 2.64118 -0.00035 0.00000 -0.00757 -0.00626 2.63491 R17 2.58163 0.00309 0.00000 0.02451 0.02504 2.60667 R18 2.02597 0.00002 0.00000 0.00004 0.00004 2.02601 R19 2.58971 -0.00017 0.00000 0.00312 0.00384 2.59355 R20 2.01612 -0.00131 0.00000 -0.00675 -0.00599 2.01013 R21 2.58575 0.00056 0.00000 0.00797 0.01034 2.59609 R22 4.19836 0.00062 0.00000 0.00118 0.00071 4.19907 R23 4.89985 0.00073 0.00000 0.02285 0.02282 4.92267 R24 5.57812 0.00058 0.00000 -0.01775 -0.01961 5.55851 R25 4.62658 0.00016 0.00000 -0.02576 -0.02487 4.60172 R26 2.01269 -0.00033 0.00000 -0.00025 0.00067 2.01336 R27 5.56338 0.00081 0.00000 -0.01771 -0.02011 5.54328 R28 4.23082 0.00019 0.00000 -0.05836 -0.05842 4.17240 R29 4.95537 0.00019 0.00000 -0.07190 -0.07140 4.88397 R30 4.63248 0.00016 0.00000 -0.00686 -0.00642 4.62606 R31 2.02790 0.00036 0.00000 0.00203 0.00325 2.03115 R32 2.02813 0.00045 0.00000 0.00482 0.00536 2.03350 A1 2.13952 0.00017 0.00000 -0.00099 -0.00107 2.13845 A2 1.85044 -0.00002 0.00000 0.00565 0.00570 1.85615 A3 2.29322 -0.00016 0.00000 -0.00467 -0.00477 2.28845 A4 2.13951 -0.00059 0.00000 -0.00115 -0.00103 2.13848 A5 1.85262 0.00070 0.00000 -0.00225 -0.00253 1.85009 A6 2.29092 -0.00011 0.00000 0.00329 0.00343 2.29435 A7 1.93291 -0.00080 0.00000 -0.00711 -0.00665 1.92626 A8 1.93135 0.00028 0.00000 -0.01335 -0.01301 1.91834 A9 1.90051 0.00005 0.00000 0.01264 0.01348 1.91399 A10 1.96431 -0.00021 0.00000 -0.00386 -0.00580 1.95851 A11 1.86422 -0.00010 0.00000 0.00674 0.00618 1.87039 A12 1.93212 -0.00008 0.00000 -0.01063 -0.01011 1.92201 A13 1.86717 0.00006 0.00000 0.01044 0.01094 1.87811 A14 1.93827 -0.00013 0.00000 -0.00273 -0.00270 1.93556 A15 1.90079 -0.00012 0.00000 0.00535 0.00597 1.90676 A16 1.95926 0.00041 0.00000 0.00433 0.00324 1.96251 A17 1.86475 0.00009 0.00000 0.00090 0.00071 1.86546 A18 1.93421 -0.00025 0.00000 -0.00940 -0.00894 1.92526 A19 1.86217 -0.00001 0.00000 0.00191 0.00207 1.86425 A20 1.29446 0.00000 0.00000 -0.03221 -0.03236 1.26210 A21 2.08353 0.00034 0.00000 0.00616 0.00635 2.08988 A22 2.09705 0.00039 0.00000 -0.00194 -0.00171 2.09534 A23 2.07349 -0.00075 0.00000 -0.00298 -0.00349 2.06999 A24 2.08598 -0.00028 0.00000 0.00065 0.00070 2.08668 A25 2.07395 0.00053 0.00000 -0.00308 -0.00338 2.07057 A26 2.09402 -0.00023 0.00000 0.00330 0.00348 2.09750 A27 2.10002 0.00014 0.00000 -0.00502 -0.00467 2.09535 A28 1.89075 -0.00028 0.00000 -0.00571 -0.00631 1.88444 A29 1.63439 0.00012 0.00000 0.02856 0.02986 1.66425 A30 1.45980 0.00010 0.00000 0.05928 0.06056 1.52035 A31 1.93820 -0.00008 0.00000 -0.04928 -0.04877 1.88942 A32 1.47808 0.00004 0.00000 0.07659 0.07562 1.55370 A33 0.99269 -0.00003 0.00000 -0.05694 -0.05596 0.93673 A34 1.24427 0.00010 0.00000 -0.02061 -0.02038 1.22389 A35 1.57317 0.00015 0.00000 -0.02306 -0.02261 1.55057 A36 0.70365 0.00003 0.00000 -0.01395 -0.01393 0.68972 A37 2.22124 0.00009 0.00000 0.01098 0.01136 2.23260 A38 1.31545 0.00013 0.00000 -0.04224 -0.04075 1.27470 A39 2.12746 0.00006 0.00000 0.05682 0.05574 2.18321 A40 2.30306 -0.00007 0.00000 -0.01245 -0.01601 2.28705 A41 1.07247 0.00000 0.00000 0.00097 0.00134 1.07381 A42 1.49482 0.00001 0.00000 -0.00123 -0.00062 1.49420 A43 1.88376 0.00042 0.00000 0.00521 0.00523 1.88898 A44 2.09860 0.00008 0.00000 -0.00563 -0.00537 2.09322 A45 1.90199 0.00028 0.00000 0.02988 0.03043 1.93242 A46 1.65401 -0.00002 0.00000 -0.05349 -0.05216 1.60185 A47 1.49919 -0.00018 0.00000 -0.07792 -0.07700 1.42219 A48 2.23073 -0.00052 0.00000 0.00219 0.00193 2.23266 A49 2.29049 0.00010 0.00000 0.02314 0.01985 2.31034 A50 2.16456 -0.00030 0.00000 -0.02975 -0.03082 2.13374 A51 1.28982 0.00015 0.00000 0.03950 0.04027 1.33009 A52 1.07257 -0.00001 0.00000 0.00545 0.00592 1.07849 A53 1.48897 0.00008 0.00000 0.01367 0.01430 1.50328 A54 2.09561 -0.00024 0.00000 0.00933 0.00881 2.10442 A55 1.64798 -0.00021 0.00000 -0.01007 -0.01023 1.63775 A56 1.44073 -0.00001 0.00000 0.01911 0.01962 1.46034 A57 1.46295 -0.00020 0.00000 -0.03993 -0.04028 1.42267 A58 2.03113 0.00029 0.00000 -0.01588 -0.01510 2.01603 A59 1.71479 0.00008 0.00000 -0.00809 -0.00823 1.70656 A60 2.16436 -0.00024 0.00000 -0.01001 -0.01171 2.15264 A61 1.44727 -0.00006 0.00000 0.01711 0.01723 1.46450 A62 2.08416 0.00001 0.00000 0.00892 0.00883 2.09300 A63 0.81542 -0.00023 0.00000 0.00614 0.00714 0.82256 A64 1.44068 0.00024 0.00000 -0.02141 -0.02038 1.42030 A65 2.16177 0.00003 0.00000 0.02017 0.01903 2.18080 A66 2.10138 0.00024 0.00000 -0.00827 -0.00875 2.09264 A67 1.43090 -0.00015 0.00000 0.03278 0.03288 1.46377 A68 1.63502 -0.00008 0.00000 0.00321 0.00306 1.63808 A69 1.45076 -0.00021 0.00000 -0.02147 -0.02126 1.42950 A70 2.03303 0.00005 0.00000 0.00369 0.00386 2.03689 A71 1.45246 0.00037 0.00000 -0.00200 -0.00190 1.45057 A72 1.70012 0.00028 0.00000 0.03003 0.02985 1.72997 A73 2.14540 0.00019 0.00000 0.03500 0.03387 2.17927 A74 2.08171 -0.00031 0.00000 -0.00385 -0.00368 2.07803 A75 0.81472 -0.00014 0.00000 0.00461 0.00544 0.82016 A76 2.17773 -0.00008 0.00000 -0.01235 -0.01300 2.16472 A77 1.43747 0.00008 0.00000 0.00917 0.00985 1.44733 A78 3.57809 0.00019 0.00000 0.07157 0.07096 3.64905 A79 3.40417 -0.00029 0.00000 -0.00687 -0.00693 3.39724 D1 -2.97907 -0.00042 0.00000 0.03571 0.03498 -2.94409 D2 0.16137 -0.00020 0.00000 0.02045 0.01993 0.18130 D3 -2.87856 0.00020 0.00000 -0.00709 -0.00713 -2.88569 D4 -0.10566 0.00011 0.00000 -0.00389 -0.00353 -0.10919 D5 1.81618 0.00002 0.00000 -0.00823 -0.00954 1.80664 D6 2.20168 0.00003 0.00000 0.00253 0.00054 2.20222 D7 0.75594 -0.00003 0.00000 -0.02788 -0.02703 0.72891 D8 0.26174 0.00045 0.00000 -0.02422 -0.02397 0.23777 D9 3.03464 0.00035 0.00000 -0.02103 -0.02037 3.01427 D10 -1.32671 0.00027 0.00000 -0.02537 -0.02638 -1.35309 D11 -0.94121 0.00027 0.00000 -0.01460 -0.01630 -0.95751 D12 -2.38695 0.00021 0.00000 -0.04502 -0.04387 -2.43082 D13 3.00409 -0.00006 0.00000 -0.02161 -0.02110 2.98299 D14 -0.15298 0.00015 0.00000 -0.02802 -0.02750 -0.18048 D15 0.08185 0.00001 0.00000 0.02571 0.02552 0.10736 D16 2.85952 -0.00016 0.00000 0.03085 0.03064 2.89016 D17 -0.76576 -0.00013 0.00000 0.01255 0.01145 -0.75430 D18 -1.83772 -0.00009 0.00000 0.02803 0.02912 -1.80860 D19 -2.22501 -0.00012 0.00000 0.02890 0.02984 -2.19517 D20 -3.07709 0.00024 0.00000 0.01846 0.01825 -3.05884 D21 -0.29941 0.00007 0.00000 0.02360 0.02337 -0.27604 D22 2.35849 0.00010 0.00000 0.00529 0.00419 2.36268 D23 1.28653 0.00014 0.00000 0.02078 0.02185 1.30838 D24 0.89924 0.00011 0.00000 0.02165 0.02257 0.92182 D25 0.04853 -0.00002 0.00000 -0.08262 -0.08287 -0.03434 D26 2.09736 -0.00006 0.00000 -0.07986 -0.07994 2.01742 D27 -2.12769 0.00009 0.00000 -0.07143 -0.07149 -2.19917 D28 -1.99545 -0.00009 0.00000 -0.09067 -0.09082 -2.08627 D29 0.05337 -0.00013 0.00000 -0.08791 -0.08789 -0.03451 D30 2.11152 0.00002 0.00000 -0.07948 -0.07943 2.03208 D31 2.22050 -0.00007 0.00000 -0.10961 -0.10981 2.11069 D32 -2.01386 -0.00010 0.00000 -0.10685 -0.10688 -2.12074 D33 0.04428 0.00004 0.00000 -0.09841 -0.09843 -0.05415 D34 1.03394 -0.00026 0.00000 -0.01076 -0.01127 1.02267 D35 3.10015 -0.00010 0.00000 0.00111 0.00138 3.10152 D36 -1.15627 -0.00013 0.00000 0.01182 0.01257 -1.14370 D37 0.53090 0.00018 0.00000 0.08716 0.08719 0.61809 D38 -0.81721 -0.00011 0.00000 0.06648 0.06681 -0.75040 D39 -1.22857 -0.00014 0.00000 0.05145 0.05201 -1.17656 D40 -1.63904 0.00002 0.00000 0.06120 0.06242 -1.57663 D41 -2.99859 0.00005 0.00000 0.06310 0.06357 -2.93502 D42 2.70244 0.00033 0.00000 0.05866 0.05861 2.76105 D43 1.35433 0.00005 0.00000 0.03798 0.03823 1.39256 D44 0.94297 0.00001 0.00000 0.02295 0.02343 0.96640 D45 0.53250 0.00017 0.00000 0.03271 0.03383 0.56633 D46 -0.82705 0.00020 0.00000 0.03460 0.03498 -0.79206 D47 -1.55580 0.00020 0.00000 0.06706 0.06682 -1.48899 D48 -2.90392 -0.00009 0.00000 0.04638 0.04644 -2.85748 D49 2.96791 -0.00012 0.00000 0.03135 0.03164 2.99955 D50 2.55743 0.00004 0.00000 0.04111 0.04204 2.59948 D51 1.19789 0.00007 0.00000 0.04300 0.04319 1.24108 D52 -0.60079 0.00008 0.00000 0.06963 0.06977 -0.53103 D53 1.18269 0.00000 0.00000 0.05591 0.05556 1.23824 D54 1.58391 -0.00027 0.00000 0.07189 0.07055 1.65446 D55 0.76263 -0.00006 0.00000 0.06309 0.06274 0.82537 D56 2.94219 -0.00007 0.00000 0.06150 0.06119 3.00338 D57 -2.77925 0.00013 0.00000 0.07714 0.07769 -2.70156 D58 -0.99577 0.00005 0.00000 0.06343 0.06348 -0.93229 D59 -0.59454 -0.00022 0.00000 0.07941 0.07847 -0.51607 D60 -1.41583 -0.00001 0.00000 0.07060 0.07067 -1.34516 D61 0.76373 -0.00002 0.00000 0.06901 0.06911 0.83285 D62 1.48011 0.00016 0.00000 0.07987 0.08030 1.56042 D63 -3.01959 0.00007 0.00000 0.06615 0.06609 -2.95350 D64 -2.61836 -0.00019 0.00000 0.08213 0.08108 -2.53728 D65 2.84354 0.00002 0.00000 0.07333 0.07328 2.91682 D66 -1.26009 0.00000 0.00000 0.07174 0.07172 -1.18836 D67 -2.01646 0.00010 0.00000 0.03299 0.03323 -1.98322 D68 1.79029 -0.00003 0.00000 0.05012 0.05138 1.84167 D69 -0.43207 0.00016 0.00000 -0.00494 -0.00550 -0.43756 D70 -0.70236 0.00021 0.00000 -0.00516 -0.00590 -0.70827 D71 0.74803 0.00004 0.00000 0.01829 0.01860 0.76663 D72 0.00744 0.00002 0.00000 -0.01359 -0.01364 -0.00620 D73 -2.87680 -0.00001 0.00000 -0.01781 -0.01760 -2.89440 D74 2.89263 0.00001 0.00000 -0.00854 -0.00892 2.88371 D75 0.00839 -0.00002 0.00000 -0.01276 -0.01287 -0.00448 D76 -2.79218 -0.00012 0.00000 -0.00285 -0.00334 -2.79552 D77 1.74534 0.00014 0.00000 0.01170 0.01171 1.75706 D78 1.70879 0.00026 0.00000 -0.03009 -0.02954 1.67925 D79 2.11873 0.00010 0.00000 0.03604 0.03580 2.15453 D80 -0.06409 0.00010 0.00000 -0.00010 0.00019 -0.06391 D81 0.60785 -0.00011 0.00000 -0.00915 -0.00929 0.59856 D82 -1.13781 0.00015 0.00000 0.00539 0.00576 -1.13205 D83 -1.17437 0.00028 0.00000 -0.03639 -0.03549 -1.20986 D84 -0.76443 0.00011 0.00000 0.02974 0.02985 -0.73458 D85 -2.94725 0.00011 0.00000 -0.00641 -0.00577 -2.95302 D86 -0.59463 -0.00007 0.00000 -0.02627 -0.02612 -0.62075 D87 0.74145 -0.00007 0.00000 0.01361 0.01378 0.75523 D88 1.12808 0.00006 0.00000 -0.00590 -0.00635 1.12173 D89 1.19233 -0.00002 0.00000 -0.03697 -0.03827 1.15405 D90 2.94554 -0.00001 0.00000 -0.00316 -0.00355 2.94199 D91 2.80553 -0.00009 0.00000 -0.03011 -0.02967 2.77586 D92 -2.14157 -0.00009 0.00000 0.00977 0.01023 -2.13134 D93 -1.75494 0.00004 0.00000 -0.00973 -0.00990 -1.76484 D94 -1.69070 -0.00005 0.00000 -0.04080 -0.04183 -1.73252 D95 0.06252 -0.00004 0.00000 -0.00699 -0.00711 0.05541 D96 0.01451 -0.00001 0.00000 -0.01372 -0.01389 0.00062 D97 -2.72729 -0.00002 0.00000 -0.01732 -0.01765 -2.74494 D98 1.77000 0.00018 0.00000 -0.10786 -0.10899 1.66100 D99 -2.64641 -0.00022 0.00000 0.03036 0.03054 -2.61586 D100 0.89498 -0.00022 0.00000 0.02676 0.02678 0.92176 D101 -0.89092 -0.00002 0.00000 -0.06378 -0.06456 -0.95549 D102 2.75448 -0.00011 0.00000 -0.01500 -0.01478 2.73970 D103 0.01268 -0.00012 0.00000 -0.01859 -0.01854 -0.00586 D104 -1.77322 0.00008 0.00000 -0.10914 -0.10988 -1.88310 D105 -1.69772 0.00014 0.00000 -0.08681 -0.08614 -1.78385 D106 1.84367 0.00013 0.00000 -0.09040 -0.08990 1.75377 D107 0.05777 0.00034 0.00000 -0.18095 -0.18124 -0.12348 D108 -3.08847 0.00025 0.00000 0.06865 0.06912 -3.01935 D109 -0.97197 -0.00003 0.00000 0.07460 0.07460 -0.89737 D110 -0.38394 0.00008 0.00000 -0.01100 -0.01044 -0.39437 D111 1.73256 -0.00020 0.00000 -0.00505 -0.00495 1.72761 D112 -1.13317 0.00009 0.00000 -0.00412 -0.00324 -1.13641 D113 0.98333 -0.00019 0.00000 0.00183 0.00224 0.98557 D114 2.59604 0.00028 0.00000 0.03606 0.03560 2.63164 D115 0.46502 0.00008 0.00000 0.05164 0.05135 0.51636 D116 -2.14978 0.00014 0.00000 -0.02483 -0.02459 -2.17437 D117 -1.64904 0.00022 0.00000 0.06139 0.06080 -1.58825 D118 -0.49020 -0.00007 0.00000 -0.00228 -0.00230 -0.49250 D119 -2.62122 -0.00027 0.00000 0.01330 0.01345 -2.60777 D120 1.04717 -0.00021 0.00000 -0.06316 -0.06249 0.98468 D121 1.54790 -0.00013 0.00000 0.02305 0.02290 1.57080 D122 -0.04366 0.00001 0.00000 0.03583 0.03651 -0.00715 D123 -2.17468 -0.00018 0.00000 0.05141 0.05226 -2.12242 D124 1.49370 -0.00012 0.00000 -0.02505 -0.02368 1.47003 D125 1.99444 -0.00005 0.00000 0.06116 0.06171 2.05615 D126 1.15752 0.00009 0.00000 -0.02903 -0.02950 1.12802 D127 -0.97349 -0.00011 0.00000 -0.01345 -0.01375 -0.98725 D128 2.69489 -0.00005 0.00000 -0.08992 -0.08969 2.60520 D129 -3.08756 0.00003 0.00000 -0.00370 -0.00430 -3.09186 D130 1.17412 0.00015 0.00000 -0.03411 -0.03464 1.13949 D131 -0.95690 -0.00004 0.00000 -0.01853 -0.01889 -0.97579 D132 2.71149 0.00002 0.00000 -0.09499 -0.09483 2.61666 D133 -3.07096 0.00009 0.00000 -0.00878 -0.00944 -3.08040 D134 -2.61534 0.00023 0.00000 0.04124 0.04117 -2.57417 D135 -0.49618 0.00004 0.00000 0.05581 0.05511 -0.44107 D136 2.17437 0.00004 0.00000 -0.02218 -0.02260 2.15177 D137 1.61289 0.00001 0.00000 0.08405 0.08421 1.69709 D138 0.02020 0.00040 0.00000 0.03124 0.03069 0.05089 D139 2.13936 0.00021 0.00000 0.04581 0.04463 2.18399 D140 -1.47328 0.00021 0.00000 -0.03218 -0.03308 -1.50636 D141 -2.03476 0.00018 0.00000 0.07405 0.07373 -1.96103 D142 -1.13165 0.00004 0.00000 -0.03824 -0.03769 -1.16934 D143 0.98751 -0.00015 0.00000 -0.02367 -0.02376 0.96375 D144 -2.62513 -0.00015 0.00000 -0.10166 -0.10146 -2.72659 D145 3.09658 -0.00018 0.00000 0.00457 0.00535 3.10192 D146 -1.14885 0.00003 0.00000 -0.04037 -0.03983 -1.18868 D147 0.97032 -0.00016 0.00000 -0.02579 -0.02590 0.94442 D148 -2.64232 -0.00016 0.00000 -0.10379 -0.10361 -2.74593 D149 3.07938 -0.00019 0.00000 0.00244 0.00320 3.08259 D150 3.03642 0.00034 0.00000 0.06477 0.06477 3.10119 D151 0.91910 0.00006 0.00000 0.06796 0.06816 0.98726 D152 1.13347 0.00000 0.00000 0.00193 0.00171 1.13518 D153 -0.98385 -0.00027 0.00000 0.00512 0.00511 -0.97875 Item Value Threshold Converged? Maximum Force 0.018548 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.207502 0.001800 NO RMS Displacement 0.044438 0.001200 NO Predicted change in Energy=-1.756877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785109 -0.454497 2.839503 2 6 0 1.961319 1.831509 2.907168 3 8 0 1.413419 0.699880 3.524986 4 8 0 1.659635 2.929262 3.213107 5 8 0 1.288968 -1.511336 3.053345 6 6 0 5.673027 1.281507 2.243183 7 6 0 5.577818 -0.269190 2.117616 8 1 0 5.561039 1.737194 1.269657 9 1 0 6.653308 1.557943 2.615053 10 1 0 5.386248 -0.562457 1.094072 11 1 0 6.528569 -0.709918 2.399014 12 6 0 4.235540 -0.258036 4.243757 13 1 0 3.752090 -0.817926 5.019882 14 6 0 4.290247 1.132820 4.325623 15 1 0 3.842591 1.631366 5.162580 16 6 0 2.826381 -0.045994 1.869044 17 1 0 3.100059 -0.698753 1.075007 18 6 0 2.930439 1.323231 1.910283 19 1 0 3.308254 1.974214 1.156220 20 6 0 4.530988 -0.860721 3.038686 21 1 0 4.329818 -1.907300 2.899118 22 6 0 4.640886 1.844308 3.205601 23 1 0 4.507600 2.912094 3.201652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293785 0.000000 3 O 1.393063 1.400885 0.000000 4 O 3.406633 1.178845 2.264517 0.000000 5 O 1.186926 3.412921 2.264378 4.458905 0.000000 6 C 4.299443 3.810532 4.486153 4.445577 5.260827 7 C 3.865243 4.256218 4.501334 5.175167 4.562099 8 H 4.639566 3.955796 4.833764 4.518736 5.655535 9 H 5.272538 4.709026 5.387085 5.212960 6.195862 10 H 4.003297 4.555055 4.825578 5.529019 4.639701 11 H 4.770712 5.251366 5.424030 6.132935 5.340772 12 C 2.831102 3.365226 3.065714 4.225683 3.416157 13 H 2.958910 3.832744 3.163516 4.656632 3.227236 14 C 3.317204 2.814975 3.017382 3.374169 4.197371 15 H 3.739083 2.943829 3.074127 3.201605 4.565789 16 C 1.480848 2.313233 2.301071 3.466980 2.431755 17 H 2.214092 3.325021 3.286841 4.450706 2.802528 18 C 2.309880 1.480311 2.301561 2.427268 3.469263 19 H 3.324462 2.213688 3.290194 2.803720 4.452601 20 C 2.782902 3.724056 3.520113 4.758052 3.306691 21 H 2.930825 4.425895 3.961626 5.533606 3.070398 22 C 3.684290 2.696165 3.439225 3.172544 4.745406 23 H 4.344772 2.781714 3.817380 2.848039 5.472505 6 7 8 9 10 6 C 0.000000 7 C 1.558683 0.000000 8 H 1.080715 2.178277 0.000000 9 H 1.084276 2.177736 1.742203 0.000000 10 H 2.191552 1.081826 2.312958 2.900848 0.000000 11 H 2.173018 1.085059 2.863550 2.281540 1.740551 12 C 2.904971 2.514420 3.818790 3.434539 3.367092 13 H 3.975886 3.472397 4.885194 4.454775 4.260014 14 C 2.504145 2.915264 3.364388 2.948023 3.810262 15 H 3.463491 3.986844 4.256654 3.794129 4.873242 16 C 3.163168 2.771644 3.319244 4.215983 2.724011 17 H 3.450541 2.722288 3.468162 4.482186 2.290327 18 C 2.763033 3.096353 2.738945 3.796253 3.202032 19 H 2.693228 3.332875 2.268057 3.672990 3.279728 20 C 2.554646 1.514640 3.307511 3.245557 2.145216 21 H 3.521782 2.202647 4.177724 4.181770 2.486531 22 C 1.519312 2.555079 2.146167 2.116741 3.287345 23 H 2.221643 3.527190 2.494539 2.604206 4.157694 11 12 13 14 15 11 H 0.000000 12 C 2.977458 0.000000 13 H 3.819614 1.072181 0.000000 14 C 3.481033 1.394336 2.139396 0.000000 15 H 4.509255 2.137401 2.455113 1.072120 0.000000 16 C 3.798403 2.769467 3.373513 3.093102 3.833223 17 H 3.675297 3.394779 4.000174 3.916339 4.763304 18 C 4.161621 3.106250 3.863841 2.778345 3.391814 19 H 4.372588 3.921183 4.787579 3.423064 4.056350 20 C 2.102916 1.379389 2.129237 2.385029 3.345939 21 H 2.553103 2.130026 2.453191 3.358394 4.228806 22 C 3.276889 2.379480 3.342015 1.372448 2.124238 23 H 4.224632 3.348092 4.217796 2.115743 2.434695 16 17 18 19 20 16 C 0.000000 17 H 1.063715 0.000000 18 C 1.373792 2.194282 0.000000 19 H 2.195805 2.682292 1.065426 0.000000 20 C 2.222054 2.435124 2.933375 3.616021 0.000000 21 H 2.604963 2.510035 3.656827 4.375778 1.074838 22 C 2.941437 3.657969 2.207940 2.448008 2.712401 23 H 3.654124 4.420634 2.584484 2.549870 3.776405 21 22 23 21 H 0.000000 22 C 3.776938 0.000000 23 H 4.832152 1.076079 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 -1.472007 -1.120686 -0.212180 2 6 0 -1.407777 1.172114 -0.231991 3 8 0 -1.966042 0.040866 0.377185 4 8 0 -1.789579 2.265073 -0.009857 5 8 0 -1.939539 -2.191303 -0.002454 6 6 0 2.374426 0.781295 -0.481689 7 6 0 2.363440 -0.776067 -0.544883 8 1 0 2.345439 1.190467 -1.481530 9 1 0 3.296351 1.121358 -0.023360 10 1 0 2.294647 -1.120310 -1.568167 11 1 0 3.298115 -1.156857 -0.146467 12 6 0 0.804793 -0.744651 1.427917 13 1 0 0.267889 -1.295638 2.174723 14 6 0 0.787414 0.649389 1.450858 15 1 0 0.231642 1.158909 2.213057 16 6 0 -0.353574 -0.700901 -1.087280 17 1 0 0.031831 -1.371234 -1.817764 18 6 0 -0.316653 0.672348 -1.098595 19 1 0 0.108855 1.309871 -1.838623 20 6 0 1.253007 -1.380804 0.289003 21 1 0 1.115385 -2.440967 0.177696 22 6 0 1.221871 1.330908 0.341628 23 1 0 1.041469 2.389645 0.274705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2397821 0.9050899 0.6805870 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.2399780433 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609313912 A.U. after 14 cycles Convg = 0.7902D-08 -V/T = 2.0018 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 0.000726546 0.008134793 -0.004085568 2 6 0.004491678 -0.024353088 -0.004928104 3 8 0.000543187 0.001953192 -0.002703023 4 8 -0.006922242 0.023652493 0.006390085 5 8 -0.002438916 -0.009749354 0.003327933 6 6 -0.002547437 -0.000372008 -0.002257247 7 6 0.001404548 0.000575096 0.000957246 8 1 0.001634586 0.001751984 -0.000155300 9 1 -0.000106435 -0.000614797 0.000756910 10 1 0.000808610 -0.000236594 0.000037192 11 1 0.000436334 0.000645029 -0.000173127 12 6 0.002303129 -0.002230879 -0.005055801 13 1 0.000230495 -0.000047056 -0.000096096 14 6 -0.000046373 -0.001940778 0.000505452 15 1 -0.000030892 -0.000099078 -0.000105095 16 6 0.002858546 0.000570016 0.003778551 17 1 -0.000640223 0.000941049 -0.002302049 18 6 0.000654657 0.000800060 0.003299366 19 1 -0.000857735 -0.001653268 -0.001325093 20 6 -0.004339732 0.001379875 0.003066984 21 1 -0.000752343 0.000340223 0.002482828 22 6 0.001703150 0.002006057 -0.001673230 23 1 0.000886861 -0.001452967 0.000257184 ------------------------------------------------------------------- Cartesian Forces: Max 0.024353088 RMS 0.004892773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025455358 RMS 0.001773420 Search for a saddle point. Step number 57 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 18 19 21 22 25 26 27 28 29 30 32 33 34 35 36 37 39 40 41 42 43 44 45 47 48 49 50 52 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02840 0.00033 0.00272 0.00396 0.00690 Eigenvalues --- 0.00841 0.00899 0.01080 0.01083 0.01224 Eigenvalues --- 0.01380 0.01503 0.01589 0.02116 0.02136 Eigenvalues --- 0.02322 0.02440 0.02612 0.02931 0.02972 Eigenvalues --- 0.03181 0.03352 0.03392 0.03771 0.03891 Eigenvalues --- 0.04069 0.04394 0.04707 0.05543 0.06038 Eigenvalues --- 0.07148 0.08365 0.09542 0.09938 0.11671 Eigenvalues --- 0.12242 0.13281 0.13855 0.14123 0.17540 Eigenvalues --- 0.19306 0.20058 0.22339 0.25147 0.25540 Eigenvalues --- 0.26986 0.27781 0.28167 0.28752 0.29398 Eigenvalues --- 0.30426 0.30625 0.33516 0.37223 0.38419 Eigenvalues --- 0.39632 0.40424 0.40500 0.40626 0.40811 Eigenvalues --- 0.53049 0.79471 0.88344 Eigenvectors required to have negative eigenvalues: R22 R28 R23 R29 R27 1 0.34329 0.34305 0.24656 0.24158 0.23229 R24 R25 R30 D97 D76 1 0.23211 0.21656 0.17898 -0.12106 -0.11692 RFO step: Lambda0=4.444527213D-05 Lambda=-1.98472544D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01572698 RMS(Int)= 0.00022573 Iteration 2 RMS(Cart)= 0.00018408 RMS(Int)= 0.00010506 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00031 0.00000 0.00239 0.00245 2.63496 R2 2.24296 0.01030 0.00000 0.01049 0.01049 2.25346 R3 2.79840 0.00019 0.00000 0.00004 0.00009 2.79849 R4 2.64729 -0.00171 0.00000 -0.01186 -0.01189 2.63540 R5 2.22769 0.02546 0.00000 0.02530 0.02530 2.25299 R6 2.79738 0.00119 0.00000 0.00009 0.00004 2.79742 R7 2.94548 -0.00074 0.00000 0.00159 0.00168 2.94716 R8 2.04225 0.00016 0.00000 0.00137 0.00137 2.04363 R9 2.04898 0.00001 0.00000 0.00117 0.00117 2.05016 R10 2.87108 -0.00098 0.00000 -0.00386 -0.00386 2.86722 R11 2.04435 -0.00011 0.00000 -0.00015 -0.00015 2.04420 R12 2.05047 0.00008 0.00000 -0.00017 -0.00017 2.05030 R13 2.86225 0.00150 0.00000 0.00601 0.00606 2.86832 R14 6.27246 0.00113 0.00000 0.02223 0.02210 6.29456 R15 2.02613 -0.00015 0.00000 0.00006 0.00006 2.02618 R16 2.63491 -0.00018 0.00000 0.00256 0.00271 2.63762 R17 2.60667 -0.00538 0.00000 -0.01556 -0.01554 2.59113 R18 2.02601 -0.00012 0.00000 0.00005 0.00005 2.02606 R19 2.59355 0.00057 0.00000 -0.00306 -0.00293 2.59062 R20 2.01013 0.00069 0.00000 0.00213 0.00221 2.01234 R21 2.59609 -0.00033 0.00000 -0.00643 -0.00618 2.58991 R22 4.19907 -0.00023 0.00000 0.00993 0.00976 4.20883 R23 4.92267 -0.00009 0.00000 0.01490 0.01483 4.93750 R24 5.55851 -0.00057 0.00000 0.02198 0.02172 5.58023 R25 4.60172 0.00037 0.00000 0.02843 0.02855 4.63027 R26 2.01336 -0.00012 0.00000 -0.00055 -0.00051 2.01286 R27 5.54328 -0.00023 0.00000 0.02137 0.02124 5.56452 R28 4.17240 0.00021 0.00000 0.04387 0.04405 4.21645 R29 4.88397 -0.00016 0.00000 0.05087 0.05101 4.93498 R30 4.62606 0.00019 0.00000 0.03458 0.03452 4.66058 R31 2.03115 -0.00046 0.00000 -0.00185 -0.00164 2.02951 R32 2.03350 -0.00105 0.00000 -0.00398 -0.00405 2.02945 A1 2.13845 0.00074 0.00000 0.00072 0.00064 2.13909 A2 1.85615 -0.00091 0.00000 -0.00398 -0.00404 1.85210 A3 2.28845 0.00017 0.00000 0.00361 0.00353 2.29198 A4 2.13848 0.00013 0.00000 0.00015 0.00019 2.13867 A5 1.85009 -0.00056 0.00000 0.00165 0.00151 1.85160 A6 2.29435 0.00044 0.00000 -0.00153 -0.00149 2.29286 A7 1.92626 0.00126 0.00000 0.00526 0.00521 1.93146 A8 1.91834 0.00038 0.00000 0.01820 0.01812 1.93646 A9 1.91399 -0.00037 0.00000 -0.01390 -0.01389 1.90011 A10 1.95851 0.00001 0.00000 0.00379 0.00356 1.96207 A11 1.87039 0.00003 0.00000 -0.00548 -0.00539 1.86500 A12 1.92201 0.00013 0.00000 0.00868 0.00844 1.93045 A13 1.87811 -0.00020 0.00000 -0.01260 -0.01260 1.86551 A14 1.93556 -0.00008 0.00000 0.00208 0.00202 1.93758 A15 1.90676 -0.00021 0.00000 -0.00747 -0.00746 1.89931 A16 1.96251 -0.00021 0.00000 0.00085 0.00090 1.96341 A17 1.86546 -0.00025 0.00000 -0.00253 -0.00252 1.86294 A18 1.92526 0.00032 0.00000 0.00455 0.00453 1.92980 A19 1.86425 0.00044 0.00000 0.00213 0.00211 1.86635 A20 1.26210 -0.00044 0.00000 -0.01334 -0.01328 1.24882 A21 2.08988 -0.00042 0.00000 -0.00376 -0.00371 2.08617 A22 2.09534 -0.00066 0.00000 -0.00112 -0.00109 2.09425 A23 2.06999 0.00110 0.00000 0.00491 0.00483 2.07482 A24 2.08668 0.00018 0.00000 -0.00125 -0.00127 2.08541 A25 2.07057 -0.00049 0.00000 0.00359 0.00361 2.07417 A26 2.09750 0.00030 0.00000 -0.00155 -0.00156 2.09594 A27 2.09535 -0.00020 0.00000 0.00461 0.00467 2.10002 A28 1.88444 0.00033 0.00000 0.00307 0.00286 1.88730 A29 1.66425 0.00028 0.00000 -0.00367 -0.00364 1.66061 A30 1.52035 -0.00009 0.00000 -0.01838 -0.01816 1.50219 A31 1.88942 0.00078 0.00000 0.02161 0.02163 1.91105 A32 1.55370 -0.00024 0.00000 -0.02463 -0.02468 1.52902 A33 0.93673 0.00005 0.00000 0.01897 0.01911 0.95584 A34 1.22389 0.00006 0.00000 0.00263 0.00264 1.22653 A35 1.55057 0.00010 0.00000 0.00507 0.00506 1.55562 A36 0.68972 -0.00019 0.00000 -0.00098 -0.00102 0.68869 A37 2.23260 -0.00036 0.00000 -0.01410 -0.01409 2.21851 A38 1.27470 0.00049 0.00000 0.02588 0.02612 1.30082 A39 2.18321 -0.00042 0.00000 -0.02008 -0.02030 2.16291 A40 2.28705 0.00001 0.00000 0.00736 0.00701 2.29406 A41 1.07381 -0.00016 0.00000 -0.00130 -0.00124 1.07257 A42 1.49420 -0.00027 0.00000 -0.00347 -0.00338 1.49082 A43 1.88898 -0.00009 0.00000 -0.00062 -0.00053 1.88845 A44 2.09322 0.00035 0.00000 0.01058 0.01041 2.10363 A45 1.93242 0.00026 0.00000 0.00324 0.00326 1.93568 A46 1.60185 0.00082 0.00000 0.03218 0.03231 1.63417 A47 1.42219 0.00078 0.00000 0.03717 0.03725 1.45943 A48 2.23266 -0.00042 0.00000 -0.01640 -0.01650 2.21617 A49 2.31034 -0.00051 0.00000 -0.01179 -0.01224 2.29810 A50 2.13374 -0.00027 0.00000 -0.00035 -0.00052 2.13322 A51 1.33009 0.00034 0.00000 0.00011 0.00000 1.33009 A52 1.07849 -0.00025 0.00000 -0.00380 -0.00378 1.07471 A53 1.50328 -0.00048 0.00000 -0.00989 -0.00983 1.49344 A54 2.10442 -0.00012 0.00000 -0.00482 -0.00486 2.09956 A55 1.63775 0.00012 0.00000 0.00046 0.00044 1.63820 A56 1.46034 -0.00003 0.00000 -0.01061 -0.01049 1.44985 A57 1.42267 0.00012 0.00000 0.01054 0.01053 1.43320 A58 2.01603 0.00052 0.00000 0.01578 0.01575 2.03177 A59 1.70656 0.00021 0.00000 0.00047 0.00045 1.70701 A60 2.15264 0.00036 0.00000 0.00081 0.00047 2.15312 A61 1.46450 0.00023 0.00000 -0.00678 -0.00676 1.45773 A62 2.09300 -0.00061 0.00000 -0.01264 -0.01257 2.08043 A63 0.82256 0.00000 0.00000 -0.00803 -0.00793 0.81463 A64 1.42030 0.00039 0.00000 0.02068 0.02085 1.44115 A65 2.18080 0.00016 0.00000 -0.00016 -0.00047 2.18033 A66 2.09264 -0.00034 0.00000 0.00117 0.00111 2.09374 A67 1.46377 0.00040 0.00000 -0.00905 -0.00897 1.45481 A68 1.63808 0.00040 0.00000 0.00075 0.00077 1.63885 A69 1.42950 0.00014 0.00000 0.00419 0.00413 1.43362 A70 2.03689 -0.00016 0.00000 0.00132 0.00128 2.03817 A71 1.45057 -0.00063 0.00000 -0.00553 -0.00557 1.44500 A72 1.72997 -0.00048 0.00000 -0.01634 -0.01636 1.71361 A73 2.17927 -0.00049 0.00000 -0.02017 -0.02014 2.15913 A74 2.07803 0.00049 0.00000 0.00100 0.00106 2.07910 A75 0.82016 -0.00012 0.00000 -0.00936 -0.00925 0.81091 A76 2.16472 0.00015 0.00000 0.00667 0.00663 2.17135 A77 1.44733 0.00034 0.00000 0.00848 0.00850 1.45583 A78 3.64905 -0.00045 0.00000 -0.02002 -0.02001 3.62904 A79 3.39724 -0.00047 0.00000 -0.00491 -0.00471 3.39253 D1 -2.94409 -0.00037 0.00000 -0.04771 -0.04773 -2.99182 D2 0.18130 -0.00010 0.00000 -0.02697 -0.02696 0.15434 D3 -2.88569 0.00079 0.00000 0.03823 0.03827 -2.84742 D4 -0.10919 0.00017 0.00000 0.01916 0.01909 -0.09010 D5 1.80664 0.00046 0.00000 0.02809 0.02793 1.83457 D6 2.20222 0.00021 0.00000 0.02054 0.02021 2.22242 D7 0.72891 0.00059 0.00000 0.03218 0.03222 0.76112 D8 0.23777 0.00110 0.00000 0.06139 0.06153 0.29930 D9 3.01427 0.00048 0.00000 0.04232 0.04235 3.05661 D10 -1.35309 0.00077 0.00000 0.05125 0.05119 -1.30190 D11 -0.95751 0.00052 0.00000 0.04371 0.04346 -0.91405 D12 -2.43082 0.00090 0.00000 0.05535 0.05547 -2.37535 D13 2.98299 -0.00015 0.00000 0.01257 0.01255 2.99554 D14 -0.18048 0.00012 0.00000 0.02421 0.02428 -0.15620 D15 0.10736 -0.00016 0.00000 -0.01200 -0.01204 0.09533 D16 2.89016 -0.00066 0.00000 -0.03215 -0.03242 2.85775 D17 -0.75430 -0.00011 0.00000 -0.00744 -0.00746 -0.76176 D18 -1.80860 -0.00014 0.00000 -0.01616 -0.01608 -1.82469 D19 -2.19517 0.00015 0.00000 -0.01094 -0.01111 -2.20627 D20 -3.05884 0.00015 0.00000 0.00114 0.00118 -3.05766 D21 -0.27604 -0.00036 0.00000 -0.01901 -0.01920 -0.29524 D22 2.36268 0.00019 0.00000 0.00570 0.00576 2.36843 D23 1.30838 0.00017 0.00000 -0.00303 -0.00287 1.30551 D24 0.92182 0.00046 0.00000 0.00220 0.00211 0.92393 D25 -0.03434 0.00009 0.00000 0.00363 0.00357 -0.03077 D26 2.01742 -0.00039 0.00000 -0.00281 -0.00288 2.01454 D27 -2.19917 -0.00011 0.00000 -0.00454 -0.00459 -2.20377 D28 -2.08627 0.00004 0.00000 0.00780 0.00784 -2.07843 D29 -0.03451 -0.00043 0.00000 0.00136 0.00140 -0.03312 D30 2.03208 -0.00015 0.00000 -0.00037 -0.00032 2.03176 D31 2.11069 0.00053 0.00000 0.03054 0.03053 2.14122 D32 -2.12074 0.00005 0.00000 0.02410 0.02409 -2.09665 D33 -0.05415 0.00033 0.00000 0.02237 0.02237 -0.03177 D34 1.02267 0.00043 0.00000 0.00852 0.00866 1.03133 D35 3.10152 0.00022 0.00000 -0.00127 -0.00120 3.10032 D36 -1.14370 0.00007 0.00000 -0.01476 -0.01480 -1.15850 D37 0.61809 -0.00061 0.00000 -0.02783 -0.02779 0.59030 D38 -0.75040 -0.00019 0.00000 -0.01555 -0.01549 -0.76588 D39 -1.17656 -0.00023 0.00000 -0.00939 -0.00933 -1.18589 D40 -1.57663 -0.00003 0.00000 -0.00689 -0.00684 -1.58346 D41 -2.93502 -0.00054 0.00000 -0.01857 -0.01851 -2.95353 D42 2.76105 -0.00003 0.00000 0.00450 0.00456 2.76561 D43 1.39256 0.00039 0.00000 0.01678 0.01687 1.40942 D44 0.96640 0.00036 0.00000 0.02294 0.02302 0.98942 D45 0.56633 0.00055 0.00000 0.02544 0.02552 0.59185 D46 -0.79206 0.00005 0.00000 0.01376 0.01384 -0.77822 D47 -1.48899 -0.00003 0.00000 -0.00452 -0.00454 -1.49352 D48 -2.85748 0.00038 0.00000 0.00775 0.00777 -2.84971 D49 2.99955 0.00035 0.00000 0.01391 0.01392 3.01347 D50 2.59948 0.00054 0.00000 0.01641 0.01642 2.61590 D51 1.24108 0.00004 0.00000 0.00473 0.00474 1.24583 D52 -0.53103 -0.00052 0.00000 -0.01099 -0.01096 -0.54199 D53 1.23824 -0.00022 0.00000 -0.01105 -0.01107 1.22717 D54 1.65446 -0.00014 0.00000 -0.01822 -0.01838 1.63608 D55 0.82537 -0.00014 0.00000 -0.01102 -0.01103 0.81434 D56 3.00338 0.00017 0.00000 -0.00380 -0.00376 2.99962 D57 -2.70156 -0.00050 0.00000 -0.01775 -0.01771 -2.71927 D58 -0.93229 -0.00019 0.00000 -0.01781 -0.01782 -0.95011 D59 -0.51607 -0.00012 0.00000 -0.02498 -0.02512 -0.54120 D60 -1.34516 -0.00012 0.00000 -0.01778 -0.01778 -1.36293 D61 0.83285 0.00019 0.00000 -0.01056 -0.01051 0.82234 D62 1.56042 -0.00061 0.00000 -0.01829 -0.01824 1.54218 D63 -2.95350 -0.00031 0.00000 -0.01835 -0.01835 -2.97185 D64 -2.53728 -0.00023 0.00000 -0.02552 -0.02566 -2.56294 D65 2.91682 -0.00023 0.00000 -0.01832 -0.01831 2.89851 D66 -1.18836 0.00008 0.00000 -0.01110 -0.01104 -1.19940 D67 -1.98322 -0.00001 0.00000 -0.01506 -0.01516 -1.99839 D68 1.84167 0.00030 0.00000 -0.00476 -0.00473 1.83694 D69 -0.43756 0.00025 0.00000 0.00462 0.00460 -0.43296 D70 -0.70827 0.00048 0.00000 0.01116 0.01109 -0.69718 D71 0.76663 -0.00008 0.00000 -0.00055 -0.00051 0.76612 D72 -0.00620 -0.00009 0.00000 0.00060 0.00058 -0.00562 D73 -2.89440 -0.00012 0.00000 -0.00262 -0.00263 -2.89703 D74 2.88371 -0.00009 0.00000 0.00060 0.00056 2.88427 D75 -0.00448 -0.00011 0.00000 -0.00262 -0.00266 -0.00714 D76 -2.79552 0.00027 0.00000 -0.00074 -0.00077 -2.79628 D77 1.75706 0.00002 0.00000 -0.00045 -0.00044 1.75662 D78 1.67925 0.00014 0.00000 0.01768 0.01768 1.69693 D79 2.15453 -0.00004 0.00000 -0.01019 -0.01023 2.14430 D80 -0.06391 -0.00019 0.00000 -0.00185 -0.00182 -0.06573 D81 0.59856 0.00023 0.00000 -0.00035 -0.00036 0.59820 D82 -1.13205 -0.00002 0.00000 -0.00006 -0.00003 -1.13208 D83 -1.20986 0.00010 0.00000 0.01806 0.01808 -1.19177 D84 -0.73458 -0.00008 0.00000 -0.00981 -0.00982 -0.74440 D85 -2.95302 -0.00023 0.00000 -0.00146 -0.00141 -2.95443 D86 -0.62075 0.00003 0.00000 0.01574 0.01573 -0.60502 D87 0.75523 0.00020 0.00000 0.00143 0.00147 0.75671 D88 1.12173 0.00012 0.00000 0.00695 0.00695 1.12869 D89 1.15405 -0.00042 0.00000 0.00792 0.00784 1.16189 D90 2.94199 0.00012 0.00000 0.00620 0.00618 2.94818 D91 2.77586 0.00003 0.00000 0.01245 0.01245 2.78830 D92 -2.13134 0.00019 0.00000 -0.00185 -0.00181 -2.13316 D93 -1.76484 0.00011 0.00000 0.00367 0.00367 -1.76118 D94 -1.73252 -0.00042 0.00000 0.00463 0.00455 -1.72797 D95 0.05541 0.00011 0.00000 0.00291 0.00290 0.05831 D96 0.00062 0.00005 0.00000 -0.00382 -0.00382 -0.00320 D97 -2.74494 0.00039 0.00000 0.01076 0.01069 -2.73425 D98 1.66100 0.00086 0.00000 0.04333 0.04305 1.70405 D99 -2.61586 -0.00044 0.00000 -0.01758 -0.01763 -2.63350 D100 0.92176 -0.00010 0.00000 -0.00300 -0.00312 0.91864 D101 -0.95549 0.00036 0.00000 0.02957 0.02924 -0.92624 D102 2.73970 -0.00057 0.00000 -0.01925 -0.01915 2.72055 D103 -0.00586 -0.00023 0.00000 -0.00467 -0.00464 -0.01050 D104 -1.88310 0.00023 0.00000 0.02790 0.02772 -1.85538 D105 -1.78385 -0.00014 0.00000 0.01558 0.01572 -1.76814 D106 1.75377 0.00020 0.00000 0.03015 0.03023 1.78400 D107 -0.12348 0.00066 0.00000 0.06272 0.06259 -0.06088 D108 -3.01935 -0.00042 0.00000 -0.02407 -0.02400 -3.04336 D109 -0.89737 -0.00048 0.00000 -0.02883 -0.02881 -0.92618 D110 -0.39437 0.00008 0.00000 0.00038 0.00043 -0.39394 D111 1.72761 0.00002 0.00000 -0.00438 -0.00438 1.72323 D112 -1.13641 0.00032 0.00000 0.00265 0.00276 -1.13365 D113 0.98557 0.00027 0.00000 -0.00211 -0.00205 0.98352 D114 2.63164 0.00016 0.00000 -0.00948 -0.00958 2.62206 D115 0.51636 0.00047 0.00000 -0.01365 -0.01377 0.50259 D116 -2.17437 -0.00002 0.00000 0.00483 0.00476 -2.16961 D117 -1.58825 0.00028 0.00000 -0.01267 -0.01281 -1.60106 D118 -0.49250 -0.00008 0.00000 0.00099 0.00099 -0.49152 D119 -2.60777 0.00023 0.00000 -0.00318 -0.00321 -2.61098 D120 0.98468 -0.00026 0.00000 0.01530 0.01533 1.00000 D121 1.57080 0.00004 0.00000 -0.00220 -0.00225 1.56855 D122 -0.00715 -0.00015 0.00000 -0.02520 -0.02501 -0.03216 D123 -2.12242 0.00016 0.00000 -0.02937 -0.02921 -2.15163 D124 1.47003 -0.00033 0.00000 -0.01089 -0.01067 1.45936 D125 2.05615 -0.00003 0.00000 -0.02839 -0.02825 2.02791 D126 1.12802 0.00032 0.00000 0.00762 0.00761 1.13563 D127 -0.98725 0.00063 0.00000 0.00345 0.00341 -0.98383 D128 2.60520 0.00015 0.00000 0.02193 0.02195 2.62715 D129 -3.09186 0.00044 0.00000 0.00443 0.00438 -3.08748 D130 1.13949 0.00043 0.00000 0.01336 0.01328 1.15277 D131 -0.97579 0.00074 0.00000 0.00919 0.00908 -0.96670 D132 2.61666 0.00025 0.00000 0.02767 0.02762 2.64428 D133 -3.08040 0.00055 0.00000 0.01017 0.01005 -3.07035 D134 -2.57417 -0.00026 0.00000 -0.02296 -0.02307 -2.59724 D135 -0.44107 -0.00046 0.00000 -0.02862 -0.02880 -0.46987 D136 2.15177 -0.00011 0.00000 0.00026 0.00021 2.15198 D137 1.69709 -0.00101 0.00000 -0.04977 -0.04985 1.64724 D138 0.05089 0.00051 0.00000 0.00614 0.00609 0.05698 D139 2.18399 0.00031 0.00000 0.00048 0.00036 2.18435 D140 -1.50636 0.00066 0.00000 0.02936 0.02937 -1.47699 D141 -1.96103 -0.00024 0.00000 -0.02066 -0.02069 -1.98172 D142 -1.16934 0.00047 0.00000 0.01284 0.01287 -1.15648 D143 0.96375 0.00027 0.00000 0.00718 0.00714 0.97089 D144 -2.72659 0.00063 0.00000 0.03606 0.03615 -2.69044 D145 3.10192 -0.00027 0.00000 -0.01396 -0.01391 3.08801 D146 -1.18868 0.00035 0.00000 0.01273 0.01274 -1.17593 D147 0.94442 0.00014 0.00000 0.00707 0.00702 0.95144 D148 -2.74593 0.00050 0.00000 0.03595 0.03603 -2.70990 D149 3.08259 -0.00040 0.00000 -0.01407 -0.01403 3.06855 D150 3.10119 0.00028 0.00000 -0.01558 -0.01550 3.08569 D151 0.98726 0.00062 0.00000 -0.01409 -0.01401 0.97325 D152 1.13518 0.00040 0.00000 -0.00175 -0.00170 1.13348 D153 -0.97875 0.00075 0.00000 -0.00026 -0.00021 -0.97896 Item Value Threshold Converged? Maximum Force 0.025455 0.000450 NO RMS Force 0.001773 0.000300 NO Maximum Displacement 0.097550 0.001800 NO RMS Displacement 0.015709 0.001200 NO Predicted change in Energy=-1.047457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779471 -0.463470 2.825634 2 6 0 1.927743 1.823864 2.913414 3 8 0 1.373440 0.686953 3.500837 4 8 0 1.608014 2.928629 3.227555 5 8 0 1.316075 -1.538417 3.053133 6 6 0 5.678703 1.274211 2.232250 7 6 0 5.580266 -0.278245 2.120683 8 1 0 5.579394 1.738789 1.260746 9 1 0 6.661940 1.537332 2.607765 10 1 0 5.401371 -0.583141 1.098328 11 1 0 6.530823 -0.711258 2.414119 12 6 0 4.240085 -0.253397 4.238956 13 1 0 3.751368 -0.805313 5.017531 14 6 0 4.308429 1.138281 4.321031 15 1 0 3.866718 1.639789 5.159407 16 6 0 2.824258 -0.031601 1.869099 17 1 0 3.103833 -0.661869 1.057567 18 6 0 2.914242 1.334866 1.923926 19 1 0 3.286945 1.983342 1.165550 20 6 0 4.525330 -0.861053 3.043346 21 1 0 4.309120 -1.906008 2.921979 22 6 0 4.666777 1.849730 3.205333 23 1 0 4.549005 2.917190 3.205964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293815 0.000000 3 O 1.394358 1.394592 0.000000 4 O 3.420128 1.192232 2.270423 0.000000 5 O 1.192477 3.420320 2.270683 4.479972 0.000000 6 C 4.309948 3.851727 4.526530 4.505357 5.255212 7 C 3.870053 4.288148 4.531426 5.223791 4.543218 8 H 4.662428 4.009127 4.880002 4.588673 5.668212 9 H 5.281020 4.752699 5.430373 5.278448 6.183596 10 H 4.014482 4.599381 4.858953 5.590680 4.628549 11 H 4.775572 5.278683 5.452940 6.176124 5.318471 12 C 2.845388 3.379202 3.105919 4.251590 3.406947 13 H 2.968105 3.829555 3.190887 4.662649 3.213558 14 C 3.346259 2.849400 3.080678 3.419543 4.210280 15 H 3.771842 2.972876 3.142480 3.239584 4.587282 16 C 1.480895 2.310212 2.298644 3.476725 2.438657 17 H 2.217962 3.317563 3.283771 4.453987 2.818990 18 C 2.309717 1.480332 2.297936 2.438393 3.476349 19 H 3.318922 2.219885 3.285680 2.822099 4.455343 20 C 2.783022 3.738064 3.541191 4.786059 3.279976 21 H 2.913644 4.425266 3.959387 5.546447 3.018385 22 C 3.719086 2.754668 3.505060 3.243540 4.767589 23 H 4.386779 2.855164 3.891673 2.941092 5.507052 6 7 8 9 10 6 C 0.000000 7 C 1.559570 0.000000 8 H 1.081441 2.192697 0.000000 9 H 1.084896 2.168775 1.739814 0.000000 10 H 2.193730 1.081746 2.334402 2.892031 0.000000 11 H 2.168242 1.084972 2.870230 2.260718 1.738788 12 C 2.903459 2.506748 3.825218 3.425328 3.364649 13 H 3.974522 3.466179 4.891581 4.445940 4.258172 14 C 2.501826 2.909579 3.367686 2.938288 3.813612 15 H 3.461962 3.981073 4.259415 3.786112 4.877391 16 C 3.159886 2.778437 3.330938 4.211292 2.745869 17 H 3.429029 2.722150 3.454394 4.460910 2.299248 18 C 2.782263 3.122263 2.775968 3.814954 3.247488 19 H 2.713157 3.359520 2.307421 3.697229 3.325981 20 C 2.558808 1.517848 3.323837 3.241463 2.151227 21 H 3.530620 2.215288 4.202123 4.182234 2.503736 22 C 1.517269 2.557187 2.150952 2.106028 3.301206 23 H 2.218945 3.528759 2.496838 2.593520 4.173844 11 12 13 14 15 11 H 0.000000 12 C 2.964313 0.000000 13 H 3.809459 1.072210 0.000000 14 C 3.463545 1.395770 2.138454 0.000000 15 H 4.490155 2.137939 2.451929 1.072144 0.000000 16 C 3.807573 2.769474 3.372060 3.095700 3.834891 17 H 3.686046 3.402816 4.015120 3.916859 4.764946 18 C 4.184086 3.104803 3.853769 2.780021 3.386521 19 H 4.398015 3.918839 4.778079 3.422662 4.050316 20 C 2.107218 1.371166 2.121210 2.382617 3.341511 21 H 2.573191 2.114313 2.431863 3.350380 4.215979 22 C 3.264865 2.381929 3.342347 1.370896 2.121928 23 H 4.209544 3.348899 4.216044 2.113237 2.431709 16 17 18 19 20 16 C 0.000000 17 H 1.064887 0.000000 18 C 1.370523 2.184828 0.000000 19 H 2.183816 2.653739 1.065159 0.000000 20 C 2.227217 2.450234 2.944617 3.626334 0.000000 21 H 2.612810 2.544923 3.666751 4.388271 1.073968 22 C 2.952931 3.655655 2.231248 2.466273 2.719300 23 H 3.668423 4.417441 2.611478 2.574520 3.781815 21 22 23 21 H 0.000000 22 C 3.783355 0.000000 23 H 4.837503 1.073938 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 -1.462577 -1.139624 -0.217935 2 6 0 -1.446661 1.154129 -0.223680 3 8 0 -1.996625 0.012322 0.358301 4 8 0 -1.855541 2.250565 0.004490 5 8 0 -1.888674 -2.229277 0.012498 6 6 0 2.378361 0.795182 -0.499664 7 6 0 2.375070 -0.763659 -0.547216 8 1 0 2.354423 1.212530 -1.497042 9 1 0 3.302447 1.130233 -0.040529 10 1 0 2.318456 -1.120551 -1.566822 11 1 0 3.312348 -1.128269 -0.140113 12 6 0 0.825465 -0.728761 1.422884 13 1 0 0.289763 -1.275330 2.173829 14 6 0 0.810489 0.666743 1.445693 15 1 0 0.258993 1.176121 2.211120 16 6 0 -0.349874 -0.687923 -1.084484 17 1 0 0.044710 -1.334025 -1.833376 18 6 0 -0.339214 0.682558 -1.085403 19 1 0 0.074017 1.319551 -1.832426 20 6 0 1.263831 -1.367908 0.291768 21 1 0 1.117411 -2.427776 0.198779 22 6 0 1.242710 1.350897 0.339134 23 1 0 1.068556 2.408836 0.277669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365078 0.8952250 0.6727877 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7632840890 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610327783 A.U. after 13 cycles Convg = 0.9304D-08 -V/T = 2.0019 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 -0.000911199 -0.000976389 0.000056154 2 6 -0.000214991 0.000522023 0.000181374 3 8 -0.000208476 -0.000267562 -0.000312297 4 8 0.000264030 -0.000789663 -0.000115134 5 8 0.000880688 0.001402283 0.000076601 6 6 -0.000284287 0.000031381 -0.000240329 7 6 0.000073927 -0.000140893 -0.000135369 8 1 0.000237391 0.000151397 -0.000087350 9 1 0.000008784 0.000009343 0.000026805 10 1 0.000126950 -0.000146072 0.000010376 11 1 -0.000029808 0.000033104 0.000081913 12 6 0.000078002 -0.000045546 0.000039823 13 1 0.000040704 -0.000011915 0.000008544 14 6 -0.000182661 0.000099843 -0.000052487 15 1 0.000016750 0.000020509 0.000006327 16 6 0.000393437 -0.000240650 0.000248429 17 1 0.000005819 0.000215239 -0.000393376 18 6 -0.000014486 0.000269758 0.000443954 19 1 -0.000180871 -0.000114918 -0.000025047 20 6 -0.000117138 -0.000039987 -0.000061050 21 1 -0.000207407 -0.000070648 0.000115597 22 6 0.000022217 0.000035383 0.000236656 23 1 0.000202628 0.000053981 -0.000110114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402283 RMS 0.000322299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001591694 RMS 0.000121928 Search for a saddle point. Step number 58 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 18 19 21 22 25 26 27 28 29 30 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 52 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02768 -0.00075 0.00288 0.00622 0.00753 Eigenvalues --- 0.00793 0.00920 0.01074 0.01079 0.01218 Eigenvalues --- 0.01390 0.01467 0.01576 0.02121 0.02150 Eigenvalues --- 0.02324 0.02437 0.02609 0.02952 0.02987 Eigenvalues --- 0.03200 0.03346 0.03404 0.03789 0.03903 Eigenvalues --- 0.04079 0.04432 0.04726 0.05562 0.06044 Eigenvalues --- 0.07152 0.08412 0.09550 0.09954 0.11688 Eigenvalues --- 0.12254 0.13303 0.13957 0.14179 0.17595 Eigenvalues --- 0.19389 0.20130 0.22423 0.25268 0.25694 Eigenvalues --- 0.27126 0.27838 0.28248 0.28767 0.29510 Eigenvalues --- 0.30522 0.30760 0.33575 0.37302 0.38515 Eigenvalues --- 0.39633 0.40426 0.40503 0.40628 0.40818 Eigenvalues --- 0.53036 0.81174 0.88534 Eigenvectors required to have negative eigenvalues: R28 R22 R23 R29 R27 1 0.34256 0.34250 0.24976 0.23849 0.23545 R24 R25 R30 D76 D97 1 0.22854 0.20570 0.18514 -0.11772 -0.11661 RFO step: Lambda0=4.836097243D-07 Lambda=-8.71196745D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.04140524 RMS(Int)= 0.00122588 Iteration 2 RMS(Cart)= 0.00114808 RMS(Int)= 0.00062301 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00062301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63496 -0.00035 0.00000 -0.00809 -0.00783 2.62712 R2 2.25346 -0.00159 0.00000 -0.01078 -0.01078 2.24268 R3 2.79849 -0.00001 0.00000 -0.00261 -0.00270 2.79579 R4 2.63540 -0.00003 0.00000 0.00373 0.00395 2.63935 R5 2.25299 -0.00083 0.00000 -0.01418 -0.01418 2.23882 R6 2.79742 -0.00004 0.00000 0.00234 0.00224 2.79967 R7 2.94716 0.00016 0.00000 0.00080 0.00216 2.94932 R8 2.04363 0.00006 0.00000 0.00033 0.00148 2.04511 R9 2.05016 0.00002 0.00000 0.00052 0.00052 2.05068 R10 2.86722 0.00012 0.00000 0.00404 0.00456 2.87178 R11 2.04420 0.00001 0.00000 -0.00036 -0.00036 2.04384 R12 2.05030 -0.00002 0.00000 0.00017 0.00017 2.05047 R13 2.86832 0.00008 0.00000 -0.00302 -0.00206 2.86626 R14 6.29456 0.00012 0.00000 -0.19043 -0.19228 6.10228 R15 2.02618 -0.00001 0.00000 0.00000 0.00000 2.02619 R16 2.63762 0.00006 0.00000 0.00098 0.00182 2.63944 R17 2.59113 0.00002 0.00000 0.00298 0.00346 2.59459 R18 2.02606 0.00001 0.00000 0.00038 0.00038 2.02644 R19 2.59062 -0.00003 0.00000 0.00023 0.00056 2.59117 R20 2.01234 0.00014 0.00000 0.00147 0.00170 2.01404 R21 2.58991 -0.00001 0.00000 -0.00050 0.00152 2.59143 R22 4.20883 -0.00006 0.00000 0.03339 0.03300 4.24183 R23 4.93750 -0.00001 0.00000 0.03433 0.03444 4.97193 R24 5.58023 -0.00001 0.00000 -0.02445 -0.02591 5.55433 R25 4.63027 0.00004 0.00000 0.06300 0.06446 4.69473 R26 2.01286 -0.00006 0.00000 -0.00078 0.00003 2.01289 R27 5.56452 0.00000 0.00000 0.04743 0.04509 5.60961 R28 4.21645 0.00001 0.00000 -0.01404 -0.01445 4.20199 R29 4.93498 0.00006 0.00000 0.00187 0.00220 4.93718 R30 4.66058 0.00000 0.00000 -0.00459 -0.00440 4.65618 R31 2.02951 0.00005 0.00000 0.00163 0.00244 2.03194 R32 2.02945 0.00000 0.00000 0.00078 0.00140 2.03084 A1 2.13909 -0.00016 0.00000 -0.00424 -0.00425 2.13484 A2 1.85210 0.00010 0.00000 0.00200 0.00186 1.85396 A3 2.29198 0.00005 0.00000 0.00217 0.00217 2.29415 A4 2.13867 -0.00007 0.00000 -0.00020 -0.00015 2.13852 A5 1.85160 0.00002 0.00000 -0.00079 -0.00090 1.85070 A6 2.29286 0.00004 0.00000 0.00100 0.00105 2.29391 A7 1.93146 0.00000 0.00000 0.00196 0.00242 1.93388 A8 1.93646 0.00003 0.00000 0.00479 0.00525 1.94172 A9 1.90011 0.00000 0.00000 -0.00561 -0.00491 1.89520 A10 1.96207 -0.00001 0.00000 0.00438 0.00289 1.96496 A11 1.86500 -0.00002 0.00000 -0.00214 -0.00272 1.86228 A12 1.93045 0.00004 0.00000 0.00159 0.00213 1.93257 A13 1.86551 -0.00004 0.00000 -0.00388 -0.00350 1.86201 A14 1.93758 0.00004 0.00000 0.00551 0.00561 1.94320 A15 1.89931 0.00003 0.00000 -0.00344 -0.00302 1.89629 A16 1.96341 -0.00005 0.00000 0.00061 -0.00024 1.96317 A17 1.86294 -0.00002 0.00000 0.00000 -0.00014 1.86280 A18 1.92980 0.00001 0.00000 0.00076 0.00107 1.93087 A19 1.86635 -0.00002 0.00000 -0.00396 -0.00379 1.86256 A20 1.24882 -0.00006 0.00000 0.04420 0.04388 1.29270 A21 2.08617 0.00000 0.00000 -0.00120 -0.00116 2.08501 A22 2.09425 -0.00001 0.00000 0.00219 0.00222 2.09647 A23 2.07482 0.00001 0.00000 0.00132 0.00113 2.07595 A24 2.08541 0.00002 0.00000 0.00046 0.00052 2.08593 A25 2.07417 0.00001 0.00000 0.00243 0.00208 2.07625 A26 2.09594 -0.00002 0.00000 -0.00343 -0.00320 2.09274 A27 2.10002 0.00008 0.00000 0.01311 0.01353 2.11355 A28 1.88730 -0.00006 0.00000 0.00187 0.00174 1.88904 A29 1.66061 -0.00003 0.00000 -0.03655 -0.03569 1.62492 A30 1.50219 -0.00003 0.00000 -0.05682 -0.05583 1.44636 A31 1.91105 -0.00004 0.00000 0.03409 0.03429 1.94534 A32 1.52902 -0.00005 0.00000 -0.07311 -0.07408 1.45494 A33 0.95584 0.00004 0.00000 0.04869 0.04972 1.00555 A34 1.22653 0.00004 0.00000 0.02354 0.02378 1.25031 A35 1.55562 0.00005 0.00000 0.01884 0.01922 1.57484 A36 0.68869 0.00003 0.00000 0.01882 0.01919 0.70788 A37 2.21851 -0.00002 0.00000 -0.01236 -0.01254 2.20597 A38 1.30082 0.00004 0.00000 0.04413 0.04541 1.34624 A39 2.16291 -0.00001 0.00000 -0.04615 -0.04695 2.11596 A40 2.29406 0.00005 0.00000 0.00606 0.00303 2.29709 A41 1.07257 0.00003 0.00000 0.00444 0.00471 1.07728 A42 1.49082 0.00004 0.00000 0.00151 0.00196 1.49278 A43 1.88845 -0.00005 0.00000 -0.00189 -0.00209 1.88636 A44 2.10363 0.00006 0.00000 0.00194 0.00144 2.10507 A45 1.93568 -0.00005 0.00000 -0.02945 -0.02937 1.90631 A46 1.63417 0.00003 0.00000 0.04131 0.04219 1.67636 A47 1.45943 0.00007 0.00000 0.06306 0.06386 1.52330 A48 2.21617 -0.00003 0.00000 -0.01458 -0.01453 2.20163 A49 2.29810 -0.00001 0.00000 -0.00377 -0.00659 2.29151 A50 2.13322 0.00003 0.00000 0.04446 0.04421 2.17742 A51 1.33009 0.00000 0.00000 -0.01684 -0.01608 1.31401 A52 1.07471 0.00002 0.00000 -0.00441 -0.00395 1.07076 A53 1.49344 0.00001 0.00000 -0.00477 -0.00427 1.48918 A54 2.09956 0.00003 0.00000 -0.00569 -0.00607 2.09349 A55 1.63820 0.00001 0.00000 -0.00044 -0.00081 1.63738 A56 1.44985 -0.00003 0.00000 -0.02587 -0.02526 1.42459 A57 1.43320 0.00005 0.00000 0.02861 0.02785 1.46105 A58 2.03177 -0.00002 0.00000 0.00682 0.00749 2.03927 A59 1.70701 -0.00001 0.00000 -0.00459 -0.00462 1.70239 A60 2.15312 0.00002 0.00000 -0.00602 -0.00771 2.14541 A61 1.45773 -0.00003 0.00000 -0.02842 -0.02814 1.42959 A62 2.08043 -0.00001 0.00000 0.00024 0.00009 2.08052 A63 0.81463 0.00002 0.00000 -0.01133 -0.01058 0.80405 A64 1.44115 0.00002 0.00000 0.03189 0.03240 1.47355 A65 2.18033 0.00000 0.00000 -0.00476 -0.00527 2.17506 A66 2.09374 0.00003 0.00000 0.00787 0.00786 2.10160 A67 1.45481 -0.00002 0.00000 -0.02622 -0.02647 1.42833 A68 1.63885 0.00000 0.00000 0.00418 0.00397 1.64282 A69 1.43362 0.00001 0.00000 0.02516 0.02508 1.45870 A70 2.03817 -0.00003 0.00000 -0.00882 -0.00843 2.02974 A71 1.44500 -0.00001 0.00000 0.01362 0.01387 1.45887 A72 1.71361 -0.00003 0.00000 -0.01346 -0.01378 1.69983 A73 2.15913 -0.00004 0.00000 -0.01519 -0.01630 2.14283 A74 2.07910 0.00001 0.00000 0.00147 0.00125 2.08035 A75 0.81091 -0.00002 0.00000 -0.00020 0.00052 0.81143 A76 2.17135 0.00003 0.00000 0.01433 0.01372 2.18508 A77 1.45583 0.00002 0.00000 -0.01444 -0.01360 1.44223 A78 3.62904 0.00002 0.00000 -0.06000 -0.06054 3.56849 A79 3.39253 -0.00001 0.00000 0.00826 0.00882 3.40135 D1 -2.99182 -0.00013 0.00000 -0.03239 -0.03290 -3.02472 D2 0.15434 -0.00007 0.00000 -0.01639 -0.01682 0.13752 D3 -2.84742 0.00007 0.00000 0.00470 0.00474 -2.84268 D4 -0.09010 0.00004 0.00000 0.00751 0.00788 -0.08222 D5 1.83457 0.00005 0.00000 0.00421 0.00308 1.83764 D6 2.22242 0.00006 0.00000 -0.00726 -0.00843 2.21400 D7 0.76112 0.00003 0.00000 0.01548 0.01604 0.77717 D8 0.29930 0.00015 0.00000 0.02268 0.02290 0.32219 D9 3.05661 0.00012 0.00000 0.02549 0.02603 3.08265 D10 -1.30190 0.00013 0.00000 0.02219 0.02123 -1.28067 D11 -0.91405 0.00014 0.00000 0.01072 0.00973 -0.90432 D12 -2.37535 0.00011 0.00000 0.03346 0.03420 -2.34115 D13 2.99554 0.00005 0.00000 0.01815 0.01855 3.01409 D14 -0.15620 0.00006 0.00000 0.01848 0.01883 -0.13737 D15 0.09533 -0.00004 0.00000 -0.01348 -0.01361 0.08171 D16 2.85775 -0.00007 0.00000 -0.05192 -0.05198 2.80576 D17 -0.76176 0.00001 0.00000 -0.00596 -0.00675 -0.76851 D18 -1.82469 -0.00003 0.00000 -0.02193 -0.02117 -1.84586 D19 -2.20627 -0.00004 0.00000 -0.03072 -0.02984 -2.23611 D20 -3.05766 -0.00003 0.00000 -0.01311 -0.01331 -3.07097 D21 -0.29524 -0.00006 0.00000 -0.05155 -0.05168 -0.34692 D22 2.36843 0.00002 0.00000 -0.00560 -0.00645 2.36199 D23 1.30551 -0.00002 0.00000 -0.02157 -0.02087 1.28464 D24 0.92393 -0.00003 0.00000 -0.03036 -0.02953 0.89439 D25 -0.03077 -0.00001 0.00000 0.07864 0.07851 0.04774 D26 2.01454 0.00001 0.00000 0.07976 0.07975 2.09429 D27 -2.20377 -0.00002 0.00000 0.07296 0.07295 -2.13082 D28 -2.07843 0.00000 0.00000 0.08187 0.08176 -1.99666 D29 -0.03312 0.00002 0.00000 0.08298 0.08301 0.04989 D30 2.03176 -0.00001 0.00000 0.07619 0.07620 2.10797 D31 2.14122 0.00006 0.00000 0.08767 0.08755 2.22877 D32 -2.09665 0.00008 0.00000 0.08878 0.08879 -2.00786 D33 -0.03177 0.00005 0.00000 0.08199 0.08199 0.05021 D34 1.03133 0.00003 0.00000 0.01270 0.01222 1.04355 D35 3.10032 0.00003 0.00000 0.00731 0.00757 3.10789 D36 -1.15850 -0.00001 0.00000 0.00232 0.00297 -1.15552 D37 0.59030 -0.00004 0.00000 -0.06855 -0.06847 0.52183 D38 -0.76588 -0.00002 0.00000 -0.06656 -0.06636 -0.83224 D39 -1.18589 -0.00001 0.00000 -0.05682 -0.05622 -1.24211 D40 -1.58346 0.00000 0.00000 -0.06770 -0.06668 -1.65014 D41 -2.95353 -0.00004 0.00000 -0.06695 -0.06651 -3.02005 D42 2.76561 0.00002 0.00000 -0.05781 -0.05776 2.70785 D43 1.40942 0.00004 0.00000 -0.05581 -0.05564 1.35378 D44 0.98942 0.00005 0.00000 -0.04608 -0.04550 0.94392 D45 0.59185 0.00006 0.00000 -0.05695 -0.05596 0.53589 D46 -0.77822 0.00002 0.00000 -0.05621 -0.05580 -0.83402 D47 -1.49352 -0.00001 0.00000 -0.06171 -0.06187 -1.55539 D48 -2.84971 0.00002 0.00000 -0.05972 -0.05975 -2.90946 D49 3.01347 0.00002 0.00000 -0.04998 -0.04961 2.96386 D50 2.61590 0.00003 0.00000 -0.06085 -0.06007 2.55583 D51 1.24583 -0.00001 0.00000 -0.06011 -0.05991 1.18592 D52 -0.54199 -0.00003 0.00000 -0.05303 -0.05290 -0.59489 D53 1.22717 -0.00003 0.00000 -0.05974 -0.05991 1.16726 D54 1.63608 -0.00003 0.00000 -0.07786 -0.07878 1.55730 D55 0.81434 -0.00004 0.00000 -0.06731 -0.06732 0.74702 D56 2.99962 -0.00002 0.00000 -0.05686 -0.05710 2.94252 D57 -2.71927 -0.00006 0.00000 -0.06130 -0.06093 -2.78020 D58 -0.95011 -0.00006 0.00000 -0.06801 -0.06794 -1.01805 D59 -0.54120 -0.00005 0.00000 -0.08613 -0.08681 -0.62801 D60 -1.36293 -0.00007 0.00000 -0.07558 -0.07535 -1.43829 D61 0.82234 -0.00004 0.00000 -0.06513 -0.06513 0.75721 D62 1.54218 -0.00003 0.00000 -0.05946 -0.05918 1.48300 D63 -2.97185 -0.00003 0.00000 -0.06617 -0.06619 -3.03804 D64 -2.56294 -0.00002 0.00000 -0.08429 -0.08506 -2.64800 D65 2.89851 -0.00004 0.00000 -0.07375 -0.07360 2.82491 D66 -1.19940 -0.00001 0.00000 -0.06329 -0.06338 -1.26278 D67 -1.99839 -0.00004 0.00000 -0.04328 -0.04329 -2.04167 D68 1.83694 -0.00004 0.00000 -0.06429 -0.06274 1.77420 D69 -0.43296 0.00000 0.00000 0.00076 0.00016 -0.43280 D70 -0.69718 -0.00001 0.00000 0.00046 -0.00029 -0.69746 D71 0.76612 0.00000 0.00000 -0.01797 -0.01770 0.74842 D72 -0.00562 0.00001 0.00000 0.01089 0.01076 0.00514 D73 -2.89703 0.00000 0.00000 0.01383 0.01389 -2.88314 D74 2.88427 0.00001 0.00000 0.02142 0.02096 2.90523 D75 -0.00714 0.00000 0.00000 0.02436 0.02409 0.01696 D76 -2.79628 0.00003 0.00000 0.00658 0.00625 -2.79003 D77 1.75662 0.00001 0.00000 0.01124 0.01141 1.76803 D78 1.69693 0.00004 0.00000 0.05212 0.05181 1.74874 D79 2.14430 -0.00001 0.00000 -0.01097 -0.01081 2.13350 D80 -0.06573 0.00001 0.00000 0.01195 0.01217 -0.05355 D81 0.59820 0.00003 0.00000 -0.00350 -0.00352 0.59468 D82 -1.13208 0.00001 0.00000 0.00116 0.00164 -1.13044 D83 -1.19177 0.00004 0.00000 0.04205 0.04204 -1.14974 D84 -0.74440 -0.00001 0.00000 -0.02105 -0.02058 -0.76497 D85 -2.95443 0.00001 0.00000 0.00187 0.00240 -2.95203 D86 -0.60502 0.00002 0.00000 0.01283 0.01296 -0.59206 D87 0.75671 -0.00001 0.00000 -0.01174 -0.01174 0.74497 D88 1.12869 0.00000 0.00000 0.01146 0.01105 1.13974 D89 1.16189 0.00002 0.00000 0.04339 0.04242 1.20432 D90 2.94818 0.00002 0.00000 0.01348 0.01309 2.96127 D91 2.78830 0.00000 0.00000 0.01521 0.01556 2.80386 D92 -2.13316 -0.00003 0.00000 -0.00936 -0.00914 -2.14230 D93 -1.76118 -0.00001 0.00000 0.01385 0.01365 -1.74753 D94 -1.72797 0.00000 0.00000 0.04578 0.04502 -1.68295 D95 0.05831 0.00001 0.00000 0.01586 0.01569 0.07400 D96 -0.00320 -0.00001 0.00000 0.00334 0.00323 0.00003 D97 -2.73425 0.00000 0.00000 0.04005 0.03960 -2.69465 D98 1.70405 0.00004 0.00000 0.08898 0.08886 1.79291 D99 -2.63350 -0.00002 0.00000 -0.03644 -0.03542 -2.66891 D100 0.91864 -0.00001 0.00000 0.00028 0.00095 0.91959 D101 -0.92624 0.00003 0.00000 0.04920 0.05021 -0.87603 D102 2.72055 -0.00001 0.00000 0.01399 0.01425 2.73480 D103 -0.01050 0.00000 0.00000 0.05070 0.05062 0.04012 D104 -1.85538 0.00004 0.00000 0.09963 0.09988 -1.75550 D105 -1.76814 0.00008 0.00000 0.07954 0.07925 -1.68889 D106 1.78400 0.00008 0.00000 0.11626 0.11562 1.89962 D107 -0.06088 0.00013 0.00000 0.16519 0.16488 0.10399 D108 -3.04336 -0.00002 0.00000 -0.05671 -0.05616 -3.09951 D109 -0.92618 0.00001 0.00000 -0.06336 -0.06326 -0.98944 D110 -0.39394 -0.00003 0.00000 0.01372 0.01434 -0.37960 D111 1.72323 0.00000 0.00000 0.00707 0.00724 1.73047 D112 -1.13365 -0.00005 0.00000 0.00173 0.00218 -1.13147 D113 0.98352 -0.00002 0.00000 -0.00492 -0.00492 0.97861 D114 2.62206 0.00002 0.00000 -0.03814 -0.03812 2.58394 D115 0.50259 -0.00001 0.00000 -0.04910 -0.04893 0.45366 D116 -2.16961 0.00005 0.00000 0.02134 0.02150 -2.14811 D117 -1.60106 -0.00002 0.00000 -0.06442 -0.06456 -1.66562 D118 -0.49152 0.00002 0.00000 0.00114 0.00138 -0.49014 D119 -2.61098 -0.00001 0.00000 -0.00981 -0.00943 -2.62042 D120 1.00000 0.00004 0.00000 0.06063 0.06100 1.06100 D121 1.56855 -0.00003 0.00000 -0.02513 -0.02507 1.54349 D122 -0.03216 -0.00005 0.00000 -0.04733 -0.04648 -0.07865 D123 -2.15163 -0.00008 0.00000 -0.05828 -0.05730 -2.20893 D124 1.45936 -0.00002 0.00000 0.01216 0.01314 1.47249 D125 2.02791 -0.00009 0.00000 -0.07360 -0.07293 1.95498 D126 1.13563 0.00003 0.00000 0.02382 0.02347 1.15910 D127 -0.98383 -0.00001 0.00000 0.01287 0.01266 -0.97118 D128 2.62715 0.00005 0.00000 0.08330 0.08309 2.71024 D129 -3.08748 -0.00002 0.00000 -0.00245 -0.00297 -3.09046 D130 1.15277 0.00004 0.00000 0.02592 0.02563 1.17839 D131 -0.96670 0.00001 0.00000 0.01497 0.01481 -0.95189 D132 2.64428 0.00006 0.00000 0.08540 0.08525 2.72953 D133 -3.07035 0.00000 0.00000 -0.00035 -0.00082 -3.07117 D134 -2.59724 -0.00010 0.00000 -0.03699 -0.03679 -2.63404 D135 -0.46987 -0.00007 0.00000 -0.04252 -0.04305 -0.51293 D136 2.15198 0.00000 0.00000 0.02434 0.02390 2.17587 D137 1.64724 -0.00011 0.00000 -0.06486 -0.06491 1.58233 D138 0.05698 -0.00001 0.00000 -0.00422 -0.00418 0.05280 D139 2.18435 0.00002 0.00000 -0.00974 -0.01044 2.17391 D140 -1.47699 0.00009 0.00000 0.05712 0.05651 -1.42048 D141 -1.98172 -0.00002 0.00000 -0.03208 -0.03229 -2.01402 D142 -1.15648 -0.00002 0.00000 0.02916 0.02984 -1.12663 D143 0.97089 0.00001 0.00000 0.02363 0.02358 0.99447 D144 -2.69044 0.00008 0.00000 0.09050 0.09053 -2.59991 D145 3.08801 -0.00003 0.00000 0.00129 0.00173 3.08973 D146 -1.17593 -0.00001 0.00000 0.03316 0.03363 -1.14230 D147 0.95144 0.00001 0.00000 0.02763 0.02737 0.97881 D148 -2.70990 0.00009 0.00000 0.09449 0.09432 -2.61558 D149 3.06855 -0.00002 0.00000 0.00529 0.00551 3.07407 D150 3.08569 -0.00007 0.00000 -0.05901 -0.05911 3.02658 D151 0.97325 -0.00010 0.00000 -0.06571 -0.06567 0.90757 D152 1.13348 0.00001 0.00000 -0.00286 -0.00280 1.13068 D153 -0.97896 -0.00001 0.00000 -0.00955 -0.00936 -0.98832 Item Value Threshold Converged? Maximum Force 0.001592 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.202483 0.001800 NO RMS Displacement 0.041327 0.001200 NO Predicted change in Energy=-4.027787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.795591 -0.481423 2.774623 2 6 0 1.901486 1.802146 2.966283 3 8 0 1.355857 0.627371 3.488696 4 8 0 1.568822 2.877871 3.334705 5 8 0 1.368918 -1.571578 2.969419 6 6 0 5.669368 1.247547 2.194526 7 6 0 5.591353 -0.310648 2.152457 8 1 0 5.530062 1.674022 1.209681 9 1 0 6.663336 1.535410 2.521266 10 1 0 5.460549 -0.670957 1.141107 11 1 0 6.533139 -0.714957 2.508729 12 6 0 4.219802 -0.230004 4.244652 13 1 0 3.711867 -0.759019 5.026818 14 6 0 4.323627 1.161268 4.311329 15 1 0 3.898487 1.683360 5.145958 16 6 0 2.835643 0.011459 1.845007 17 1 0 3.143356 -0.568714 1.005595 18 6 0 2.900308 1.376570 1.958246 19 1 0 3.236399 2.053999 1.208091 20 6 0 4.508589 -0.861863 3.060389 21 1 0 4.264228 -1.902935 2.947992 22 6 0 4.691149 1.854287 3.186689 23 1 0 4.611413 2.925991 3.181898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294043 0.000000 3 O 1.390213 1.396682 0.000000 4 O 3.413206 1.184730 2.265793 0.000000 5 O 1.186774 3.415501 2.259469 4.468892 0.000000 6 C 4.281588 3.885888 4.545974 4.557680 5.200173 7 C 3.850203 4.329126 4.539256 5.267364 4.481778 8 H 4.587075 4.033439 4.869638 4.653644 5.562887 9 H 5.275106 4.790031 5.470812 5.330850 6.155085 10 H 4.016990 4.702599 4.903604 5.705400 4.571136 11 H 4.750747 5.291254 5.437502 6.183453 5.255018 12 C 2.846225 3.337431 3.083625 4.185043 3.399056 13 H 2.970111 3.752712 3.136667 4.547841 3.222197 14 C 3.383913 2.843702 3.125609 3.389613 4.242579 15 H 3.838188 2.958565 3.213503 3.183526 4.661616 16 C 1.479468 2.310079 2.295828 3.469921 2.433432 17 H 2.225656 3.317757 3.285052 4.447792 2.830366 18 C 2.310629 1.481519 2.299762 2.433392 3.472636 19 H 3.310334 2.221860 3.282204 2.825255 4.442361 20 C 2.754406 3.728644 3.512974 4.764776 3.220172 21 H 2.853931 4.394372 3.892742 5.501897 2.914289 22 C 3.742939 2.798842 3.566609 3.289158 4.777130 23 H 4.439054 2.941636 3.997052 3.046806 5.548608 6 7 8 9 10 6 C 0.000000 7 C 1.560714 0.000000 8 H 1.082223 2.198067 0.000000 9 H 1.085171 2.166355 1.738902 0.000000 10 H 2.198626 1.081556 2.347011 2.866983 0.000000 11 H 2.167082 1.085060 2.898432 2.254164 1.738613 12 C 2.913317 2.502986 3.814859 3.472406 3.371333 13 H 3.984971 3.463445 4.878120 4.500373 4.261971 14 C 2.509845 2.904203 3.367287 2.969603 3.834052 15 H 3.469424 3.975287 4.261032 3.815139 4.901192 16 C 3.111283 2.791455 3.229187 4.175043 2.802017 17 H 3.330631 2.715618 3.281445 4.372054 2.323403 18 C 2.782116 3.182161 2.750351 3.808228 3.378597 19 H 2.746408 3.468313 2.324925 3.706381 3.518056 20 C 2.558660 1.516758 3.301399 3.268104 2.150887 21 H 3.530959 2.220251 4.173569 4.214265 2.492747 22 C 1.519683 2.562606 2.155187 2.105705 3.339647 23 H 2.216156 3.534949 2.510176 2.565256 4.221836 11 12 13 14 15 11 H 0.000000 12 C 2.932599 0.000000 13 H 3.781837 1.072212 0.000000 14 C 3.413434 1.396733 2.138616 0.000000 15 H 4.432639 2.139289 2.452394 1.072347 0.000000 16 C 3.826184 2.780737 3.389001 3.101436 3.849827 17 H 3.710987 3.430008 4.065668 3.913280 4.773328 18 C 4.227881 3.090274 3.825637 2.758476 3.354398 19 H 4.497473 3.924851 4.766740 3.407216 4.010303 20 C 2.103500 1.372998 2.124191 2.385817 3.346638 21 H 2.598500 2.117074 2.436220 3.354335 4.222125 22 C 3.233198 2.384475 3.342818 1.371190 2.120439 23 H 4.171653 3.353075 4.218082 2.114872 2.431034 16 17 18 19 20 16 C 0.000000 17 H 1.065786 0.000000 18 C 1.371325 2.179620 0.000000 19 H 2.176749 2.632163 1.065176 0.000000 20 C 2.244681 2.484346 2.968479 3.681267 0.000000 21 H 2.631034 2.609484 3.687144 4.443086 1.075257 22 C 2.939223 3.608846 2.223600 2.463947 2.725207 23 H 3.665397 4.370864 2.612644 2.558700 3.791197 21 22 23 21 H 0.000000 22 C 3.788926 0.000000 23 H 4.847038 1.074677 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 -1.433688 -1.165569 -0.231435 2 6 0 -1.481744 1.127922 -0.216460 3 8 0 -2.009981 -0.038023 0.342341 4 8 0 -1.913431 2.203781 0.027998 5 8 0 -1.814273 -2.263964 0.007555 6 6 0 2.372316 0.768187 -0.558422 7 6 0 2.390053 -0.790517 -0.481250 8 1 0 2.312858 1.109532 -1.583680 9 1 0 3.307901 1.144992 -0.158053 10 1 0 2.387651 -1.233431 -1.467954 11 1 0 3.311041 -1.103661 -0.000546 12 6 0 0.803518 -0.644557 1.449175 13 1 0 0.247746 -1.146030 2.216821 14 6 0 0.818537 0.751616 1.412572 15 1 0 0.278213 1.305397 2.155071 16 6 0 -0.332037 -0.675801 -1.088942 17 1 0 0.095599 -1.295518 -1.843248 18 6 0 -0.359272 0.695232 -1.081177 19 1 0 0.013891 1.335375 -1.846399 20 6 0 1.251679 -1.342781 0.355210 21 1 0 1.081562 -2.403254 0.303890 22 6 0 1.261416 1.381311 0.277889 23 1 0 1.120344 2.441993 0.177979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394071 0.8945412 0.6725861 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8885912592 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610013963 A.U. after 13 cycles Convg = 0.6853D-08 -V/T = 2.0019 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 0.004384384 0.006220853 -0.001214669 2 6 0.003267136 -0.011689843 -0.003087288 3 8 0.000166799 0.003985454 0.000770761 4 8 -0.003755275 0.011578827 0.003901512 5 8 -0.004253886 -0.010275391 0.000522761 6 6 0.000198515 0.000142829 0.000637785 7 6 0.000127050 0.000082883 0.000443895 8 1 -0.000327100 -0.000171433 0.000355916 9 1 -0.000030591 0.000037658 -0.000260739 10 1 -0.000096279 0.000593173 -0.000203175 11 1 0.000080939 -0.000121138 -0.000089406 12 6 0.001345710 -0.000822277 -0.001757902 13 1 -0.000088629 -0.000043490 -0.000219272 14 6 0.000181807 -0.000751981 0.000049181 15 1 0.000196381 -0.000079265 0.000048718 16 6 0.000249423 0.001101074 -0.000656653 17 1 -0.000509719 -0.000553995 0.000961956 18 6 -0.000024035 -0.002631962 -0.002296468 19 1 0.001015341 0.001106357 0.000951773 20 6 -0.001429803 0.001626309 0.002128155 21 1 0.000008323 0.001128592 -0.000047935 22 6 -0.000408625 -0.000018529 -0.000976498 23 1 -0.000297864 -0.000444706 0.000037591 ------------------------------------------------------------------- Cartesian Forces: Max 0.011689843 RMS 0.002844534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012781212 RMS 0.001089821 Search for a saddle point. Step number 59 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 17 23 24 26 27 28 31 32 33 34 35 38 39 41 42 43 44 45 47 48 49 50 51 52 53 54 56 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02792 0.00070 0.00228 0.00316 0.00637 Eigenvalues --- 0.00797 0.00904 0.01079 0.01086 0.01235 Eigenvalues --- 0.01380 0.01514 0.01582 0.02123 0.02181 Eigenvalues --- 0.02336 0.02440 0.02631 0.02983 0.02996 Eigenvalues --- 0.03206 0.03368 0.03419 0.03806 0.03921 Eigenvalues --- 0.04100 0.04454 0.04754 0.05595 0.06065 Eigenvalues --- 0.07159 0.08486 0.09581 0.10016 0.11763 Eigenvalues --- 0.12261 0.13375 0.14096 0.14260 0.17677 Eigenvalues --- 0.19613 0.20232 0.22546 0.25396 0.25970 Eigenvalues --- 0.27413 0.27991 0.28503 0.29030 0.29696 Eigenvalues --- 0.30828 0.31046 0.33755 0.37467 0.38734 Eigenvalues --- 0.39635 0.40431 0.40511 0.40631 0.40832 Eigenvalues --- 0.53167 0.83360 0.89472 Eigenvectors required to have negative eigenvalues: R22 R28 R23 R27 R29 1 0.34690 0.33618 0.25644 0.24008 0.23009 R24 R25 R30 D76 D97 1 0.22397 0.20971 0.17745 -0.11866 -0.11794 RFO step: Lambda0=2.458174551D-07 Lambda=-6.53377826D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01565461 RMS(Int)= 0.00019230 Iteration 2 RMS(Cart)= 0.00017461 RMS(Int)= 0.00009591 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62712 0.00298 0.00000 0.01081 0.01085 2.63797 R2 2.24268 0.01105 0.00000 0.01131 0.01131 2.25398 R3 2.79579 0.00074 0.00000 0.00277 0.00276 2.79855 R4 2.63935 -0.00119 0.00000 -0.00775 -0.00772 2.63163 R5 2.23882 0.01278 0.00000 0.01561 0.01561 2.25442 R6 2.79967 0.00063 0.00000 -0.00071 -0.00072 2.79894 R7 2.94932 -0.00057 0.00000 -0.00225 -0.00206 2.94726 R8 2.04511 -0.00024 0.00000 -0.00161 -0.00148 2.04362 R9 2.05068 -0.00010 0.00000 -0.00032 -0.00032 2.05035 R10 2.87178 -0.00081 0.00000 -0.00350 -0.00341 2.86837 R11 2.04384 0.00000 0.00000 0.00019 0.00019 2.04404 R12 2.05047 0.00009 0.00000 -0.00005 -0.00005 2.05042 R13 2.86626 0.00007 0.00000 0.00149 0.00161 2.86787 R14 6.10228 -0.00009 0.00000 0.06194 0.06168 6.16396 R15 2.02619 -0.00010 0.00000 -0.00013 -0.00013 2.02606 R16 2.63944 -0.00014 0.00000 -0.00133 -0.00121 2.63824 R17 2.59459 -0.00222 0.00000 -0.00483 -0.00475 2.58985 R18 2.02644 -0.00008 0.00000 -0.00030 -0.00030 2.02614 R19 2.59117 0.00012 0.00000 -0.00058 -0.00055 2.59062 R20 2.01404 -0.00055 0.00000 -0.00150 -0.00150 2.01254 R21 2.59143 -0.00023 0.00000 -0.00316 -0.00284 2.58858 R22 4.24183 0.00004 0.00000 -0.01691 -0.01699 4.22484 R23 4.97193 -0.00051 0.00000 -0.02828 -0.02828 4.94365 R24 5.55433 -0.00016 0.00000 0.01723 0.01700 5.57132 R25 4.69473 -0.00005 0.00000 -0.02679 -0.02650 4.66823 R26 2.01289 0.00029 0.00000 0.00059 0.00074 2.01363 R27 5.60961 -0.00046 0.00000 -0.02440 -0.02473 5.58488 R28 4.20199 -0.00006 0.00000 0.01245 0.01241 4.21440 R29 4.93718 -0.00026 0.00000 0.00730 0.00738 4.94456 R30 4.65618 -0.00023 0.00000 0.00072 0.00069 4.65687 R31 2.03194 -0.00057 0.00000 -0.00303 -0.00290 2.02904 R32 2.03084 -0.00026 0.00000 -0.00118 -0.00111 2.02973 A1 2.13484 0.00136 0.00000 0.00388 0.00387 2.13871 A2 1.85396 -0.00099 0.00000 -0.00257 -0.00259 1.85137 A3 2.29415 -0.00037 0.00000 -0.00112 -0.00113 2.29302 A4 2.13852 -0.00022 0.00000 -0.00046 -0.00046 2.13807 A5 1.85070 0.00027 0.00000 0.00314 0.00314 1.85383 A6 2.29391 -0.00005 0.00000 -0.00268 -0.00268 2.29123 A7 1.93388 0.00015 0.00000 -0.00140 -0.00132 1.93256 A8 1.94172 -0.00002 0.00000 -0.00387 -0.00383 1.93789 A9 1.89520 -0.00001 0.00000 0.00317 0.00326 1.89845 A10 1.96496 -0.00003 0.00000 -0.00088 -0.00104 1.96392 A11 1.86228 -0.00002 0.00000 0.00025 0.00019 1.86246 A12 1.93257 -0.00003 0.00000 -0.00162 -0.00158 1.93099 A13 1.86201 0.00012 0.00000 0.00348 0.00352 1.86552 A14 1.94320 -0.00027 0.00000 -0.00511 -0.00510 1.93809 A15 1.89629 -0.00001 0.00000 0.00237 0.00241 1.89870 A16 1.96317 0.00004 0.00000 -0.00017 -0.00024 1.96292 A17 1.86280 0.00003 0.00000 0.00087 0.00086 1.86366 A18 1.93087 0.00022 0.00000 0.00116 0.00118 1.93205 A19 1.86256 0.00000 0.00000 0.00127 0.00128 1.86384 A20 1.29270 0.00009 0.00000 -0.01089 -0.01095 1.28175 A21 2.08501 -0.00004 0.00000 0.00100 0.00099 2.08600 A22 2.09647 -0.00034 0.00000 -0.00136 -0.00138 2.09509 A23 2.07595 0.00036 0.00000 -0.00073 -0.00073 2.07522 A24 2.08593 0.00004 0.00000 0.00012 0.00012 2.08605 A25 2.07625 -0.00023 0.00000 -0.00077 -0.00083 2.07542 A26 2.09274 0.00019 0.00000 0.00162 0.00166 2.09440 A27 2.11355 -0.00042 0.00000 -0.00894 -0.00886 2.10469 A28 1.88904 0.00039 0.00000 0.00001 -0.00001 1.88903 A29 1.62492 0.00007 0.00000 0.01259 0.01267 1.63760 A30 1.44636 -0.00001 0.00000 0.01974 0.01988 1.46624 A31 1.94534 0.00031 0.00000 -0.01397 -0.01394 1.93139 A32 1.45494 0.00022 0.00000 0.03281 0.03265 1.48759 A33 1.00555 -0.00019 0.00000 -0.02101 -0.02087 0.98469 A34 1.25031 -0.00012 0.00000 -0.00858 -0.00852 1.24179 A35 1.57484 -0.00015 0.00000 -0.00577 -0.00570 1.56914 A36 0.70788 -0.00016 0.00000 -0.00721 -0.00712 0.70076 A37 2.20597 0.00002 0.00000 0.00779 0.00775 2.21372 A38 1.34624 0.00007 0.00000 -0.01836 -0.01814 1.32810 A39 2.11596 0.00003 0.00000 0.02171 0.02156 2.13752 A40 2.29709 -0.00024 0.00000 -0.00016 -0.00059 2.29650 A41 1.07728 -0.00019 0.00000 -0.00350 -0.00346 1.07383 A42 1.49278 -0.00025 0.00000 -0.00118 -0.00110 1.49168 A43 1.88636 0.00018 0.00000 0.00109 0.00106 1.88742 A44 2.10507 -0.00037 0.00000 -0.00401 -0.00423 2.10084 A45 1.90631 0.00015 0.00000 0.00914 0.00911 1.91542 A46 1.67636 -0.00007 0.00000 -0.01998 -0.01985 1.65651 A47 1.52330 -0.00018 0.00000 -0.02779 -0.02766 1.49564 A48 2.20163 0.00027 0.00000 0.01166 0.01169 2.21333 A49 2.29151 0.00000 0.00000 0.00371 0.00325 2.29476 A50 2.17742 0.00000 0.00000 -0.01519 -0.01520 2.16222 A51 1.31401 -0.00016 0.00000 0.00125 0.00131 1.31532 A52 1.07076 -0.00013 0.00000 0.00145 0.00152 1.07228 A53 1.48918 -0.00016 0.00000 0.00062 0.00068 1.48986 A54 2.09349 -0.00008 0.00000 0.00125 0.00119 2.09468 A55 1.63738 -0.00002 0.00000 0.00218 0.00211 1.63950 A56 1.42459 0.00012 0.00000 0.01248 0.01258 1.43716 A57 1.46105 -0.00011 0.00000 -0.00920 -0.00930 1.45175 A58 2.03927 0.00011 0.00000 -0.00231 -0.00225 2.03702 A59 1.70239 0.00027 0.00000 0.00630 0.00631 1.70870 A60 2.14541 0.00014 0.00000 0.00802 0.00772 2.15313 A61 1.42959 0.00030 0.00000 0.01461 0.01465 1.44424 A62 2.08052 -0.00008 0.00000 0.00022 0.00024 2.08076 A63 0.80405 -0.00009 0.00000 0.00498 0.00508 0.80913 A64 1.47355 -0.00010 0.00000 -0.01930 -0.01922 1.45432 A65 2.17506 -0.00011 0.00000 -0.00305 -0.00312 2.17194 A66 2.10160 -0.00019 0.00000 -0.00248 -0.00248 2.09912 A67 1.42833 0.00019 0.00000 0.00827 0.00823 1.43656 A68 1.64282 0.00010 0.00000 -0.00496 -0.00497 1.63785 A69 1.45870 0.00006 0.00000 -0.01160 -0.01162 1.44708 A70 2.02974 -0.00007 0.00000 0.00294 0.00299 2.03272 A71 1.45887 -0.00011 0.00000 -0.00490 -0.00485 1.45402 A72 1.69983 0.00002 0.00000 0.00613 0.00605 1.70588 A73 2.14283 0.00012 0.00000 0.00748 0.00733 2.15016 A74 2.08035 0.00022 0.00000 -0.00023 -0.00025 2.08010 A75 0.81143 0.00010 0.00000 -0.00009 0.00001 0.81144 A76 2.18508 -0.00007 0.00000 -0.00477 -0.00486 2.18022 A77 1.44223 -0.00011 0.00000 0.00462 0.00473 1.44696 A78 3.56849 -0.00019 0.00000 0.02387 0.02379 3.59228 A79 3.40135 0.00000 0.00000 -0.00412 -0.00400 3.39736 D1 -3.02472 0.00024 0.00000 0.00625 0.00619 -3.01853 D2 0.13752 0.00000 0.00000 -0.00175 -0.00180 0.13572 D3 -2.84268 0.00002 0.00000 0.00146 0.00144 -2.84123 D4 -0.08222 0.00001 0.00000 0.00084 0.00088 -0.08134 D5 1.83764 -0.00009 0.00000 0.00148 0.00130 1.83894 D6 2.21400 -0.00020 0.00000 0.00718 0.00699 2.22099 D7 0.77717 0.00013 0.00000 -0.00221 -0.00215 0.77502 D8 0.32219 -0.00027 0.00000 -0.00765 -0.00762 0.31458 D9 3.08265 -0.00028 0.00000 -0.00826 -0.00818 3.07447 D10 -1.28067 -0.00038 0.00000 -0.00762 -0.00776 -1.28843 D11 -0.90432 -0.00049 0.00000 -0.00193 -0.00207 -0.90638 D12 -2.34115 -0.00016 0.00000 -0.01131 -0.01121 -2.35236 D13 3.01409 -0.00004 0.00000 0.00210 0.00214 3.01622 D14 -0.13737 -0.00001 0.00000 0.00183 0.00188 -0.13549 D15 0.08171 0.00001 0.00000 -0.00109 -0.00112 0.08059 D16 2.80576 0.00025 0.00000 0.02111 0.02103 2.82679 D17 -0.76851 -0.00021 0.00000 -0.00421 -0.00434 -0.77285 D18 -1.84586 -0.00003 0.00000 0.00164 0.00175 -1.84411 D19 -2.23611 0.00004 0.00000 0.00579 0.00588 -2.23023 D20 -3.07097 0.00005 0.00000 -0.00137 -0.00139 -3.07236 D21 -0.34692 0.00029 0.00000 0.02084 0.02076 -0.32616 D22 2.36199 -0.00017 0.00000 -0.00448 -0.00460 2.35739 D23 1.28464 0.00000 0.00000 0.00136 0.00149 1.28613 D24 0.89439 0.00008 0.00000 0.00551 0.00561 0.90000 D25 0.04774 0.00010 0.00000 -0.02202 -0.02203 0.02570 D26 2.09429 -0.00003 0.00000 -0.02247 -0.02247 2.07182 D27 -2.13082 -0.00001 0.00000 -0.01947 -0.01947 -2.15029 D28 -1.99666 0.00014 0.00000 -0.02202 -0.02202 -2.01869 D29 0.04989 0.00002 0.00000 -0.02247 -0.02246 0.02743 D30 2.10797 0.00003 0.00000 -0.01947 -0.01946 2.08851 D31 2.22877 0.00002 0.00000 -0.02786 -0.02788 2.20089 D32 -2.00786 -0.00011 0.00000 -0.02831 -0.02832 -2.03618 D33 0.05021 -0.00009 0.00000 -0.02531 -0.02531 0.02490 D34 1.04355 -0.00002 0.00000 -0.00671 -0.00676 1.03679 D35 3.10789 -0.00005 0.00000 -0.00487 -0.00483 3.10306 D36 -1.15552 0.00006 0.00000 -0.00143 -0.00136 -1.15689 D37 0.52183 0.00005 0.00000 0.02247 0.02250 0.54433 D38 -0.83224 0.00001 0.00000 0.02239 0.02242 -0.80982 D39 -1.24211 0.00000 0.00000 0.01877 0.01889 -1.22322 D40 -1.65014 -0.00008 0.00000 0.02159 0.02174 -1.62840 D41 -3.02005 0.00000 0.00000 0.02310 0.02318 -2.99687 D42 2.70785 -0.00003 0.00000 0.01543 0.01545 2.72330 D43 1.35378 -0.00007 0.00000 0.01535 0.01537 1.36915 D44 0.94392 -0.00008 0.00000 0.01173 0.01184 0.95576 D45 0.53589 -0.00016 0.00000 0.01456 0.01469 0.55058 D46 -0.83402 -0.00008 0.00000 0.01606 0.01613 -0.81789 D47 -1.55539 0.00000 0.00000 0.01686 0.01684 -1.53855 D48 -2.90946 -0.00004 0.00000 0.01678 0.01676 -2.89270 D49 2.96386 -0.00005 0.00000 0.01316 0.01323 2.97709 D50 2.55583 -0.00013 0.00000 0.01598 0.01608 2.57190 D51 1.18592 -0.00005 0.00000 0.01748 0.01752 1.20344 D52 -0.59489 -0.00015 0.00000 0.01317 0.01318 -0.58171 D53 1.16726 0.00014 0.00000 0.02205 0.02205 1.18931 D54 1.55730 0.00007 0.00000 0.03021 0.03005 1.58735 D55 0.74702 0.00015 0.00000 0.02443 0.02444 0.77146 D56 2.94252 -0.00001 0.00000 0.01541 0.01538 2.95790 D57 -2.78020 0.00001 0.00000 0.01913 0.01918 -2.76102 D58 -1.01805 0.00030 0.00000 0.02802 0.02804 -0.99001 D59 -0.62801 0.00023 0.00000 0.03617 0.03604 -0.59196 D60 -1.43829 0.00031 0.00000 0.03039 0.03044 -1.40785 D61 0.75721 0.00015 0.00000 0.02137 0.02137 0.77858 D62 1.48300 -0.00014 0.00000 0.01678 0.01682 1.49982 D63 -3.03804 0.00015 0.00000 0.02567 0.02569 -3.01235 D64 -2.64800 0.00008 0.00000 0.03383 0.03369 -2.61431 D65 2.82491 0.00016 0.00000 0.02804 0.02808 2.85299 D66 -1.26278 0.00000 0.00000 0.01902 0.01902 -1.24376 D67 -2.04167 0.00007 0.00000 0.01786 0.01780 -2.02387 D68 1.77420 0.00012 0.00000 0.02340 0.02361 1.79781 D69 -0.43280 0.00009 0.00000 0.00158 0.00151 -0.43129 D70 -0.69746 0.00016 0.00000 0.00107 0.00097 -0.69649 D71 0.74842 -0.00008 0.00000 0.00497 0.00498 0.75340 D72 0.00514 0.00008 0.00000 -0.00065 -0.00067 0.00447 D73 -2.88314 0.00002 0.00000 -0.00515 -0.00515 -2.88828 D74 2.90523 -0.00004 0.00000 -0.00586 -0.00595 2.89929 D75 0.01696 -0.00009 0.00000 -0.01037 -0.01042 0.00654 D76 -2.79003 0.00007 0.00000 0.00068 0.00065 -2.78938 D77 1.76803 -0.00005 0.00000 -0.00597 -0.00593 1.76210 D78 1.74874 -0.00014 0.00000 -0.02311 -0.02321 1.72552 D79 2.13350 0.00000 0.00000 0.00285 0.00290 2.13640 D80 -0.05355 -0.00003 0.00000 -0.00218 -0.00215 -0.05571 D81 0.59468 0.00014 0.00000 0.00559 0.00562 0.60030 D82 -1.13044 0.00002 0.00000 -0.00105 -0.00096 -1.13141 D83 -1.14974 -0.00006 0.00000 -0.01819 -0.01825 -1.16798 D84 -0.76497 0.00007 0.00000 0.00777 0.00787 -0.75710 D85 -2.95203 0.00004 0.00000 0.00274 0.00281 -2.94921 D86 -0.59206 -0.00011 0.00000 -0.00439 -0.00438 -0.59643 D87 0.74497 0.00009 0.00000 0.00297 0.00297 0.74793 D88 1.13974 -0.00003 0.00000 -0.00704 -0.00709 1.13265 D89 1.20432 -0.00009 0.00000 -0.01707 -0.01722 1.18710 D90 2.96127 0.00001 0.00000 -0.00573 -0.00579 2.95548 D91 2.80386 -0.00014 0.00000 -0.00869 -0.00864 2.79522 D92 -2.14230 0.00006 0.00000 -0.00133 -0.00130 -2.14360 D93 -1.74753 -0.00006 0.00000 -0.01133 -0.01136 -1.75889 D94 -1.68295 -0.00012 0.00000 -0.02136 -0.02149 -1.70444 D95 0.07400 -0.00002 0.00000 -0.01003 -0.01005 0.06394 D96 0.00003 0.00009 0.00000 0.00059 0.00058 0.00061 D97 -2.69465 0.00002 0.00000 -0.01818 -0.01828 -2.71293 D98 1.79291 0.00000 0.00000 -0.03621 -0.03625 1.75667 D99 -2.66891 0.00008 0.00000 0.01506 0.01521 -2.65370 D100 0.91959 0.00002 0.00000 -0.00371 -0.00365 0.91594 D101 -0.87603 0.00000 0.00000 -0.02174 -0.02162 -0.89765 D102 2.73480 -0.00004 0.00000 -0.00487 -0.00482 2.72998 D103 0.04012 -0.00010 0.00000 -0.02364 -0.02369 0.01643 D104 -1.75550 -0.00013 0.00000 -0.04167 -0.04165 -1.79715 D105 -1.68889 -0.00016 0.00000 -0.02713 -0.02719 -1.71608 D106 1.89962 -0.00022 0.00000 -0.04590 -0.04606 1.85356 D107 0.10399 -0.00025 0.00000 -0.06393 -0.06402 0.03997 D108 -3.09951 -0.00019 0.00000 0.02157 0.02163 -3.07788 D109 -0.98944 -0.00024 0.00000 0.02425 0.02428 -0.96516 D110 -0.37960 0.00001 0.00000 -0.00575 -0.00565 -0.38525 D111 1.73047 -0.00003 0.00000 -0.00306 -0.00301 1.72747 D112 -1.13147 0.00016 0.00000 -0.00094 -0.00091 -1.13238 D113 0.97861 0.00011 0.00000 0.00175 0.00174 0.98034 D114 2.58394 -0.00010 0.00000 0.01599 0.01600 2.59994 D115 0.45366 0.00011 0.00000 0.01922 0.01924 0.47290 D116 -2.14811 -0.00022 0.00000 -0.00788 -0.00785 -2.15595 D117 -1.66562 -0.00006 0.00000 0.02465 0.02462 -1.64100 D118 -0.49014 -0.00004 0.00000 -0.00079 -0.00078 -0.49092 D119 -2.62042 0.00017 0.00000 0.00244 0.00246 -2.61796 D120 1.06100 -0.00015 0.00000 -0.02467 -0.02463 1.03637 D121 1.54349 0.00000 0.00000 0.00787 0.00784 1.55133 D122 -0.07865 0.00015 0.00000 0.02196 0.02214 -0.05651 D123 -2.20893 0.00037 0.00000 0.02519 0.02538 -2.18355 D124 1.47249 0.00004 0.00000 -0.00192 -0.00171 1.47078 D125 1.95498 0.00019 0.00000 0.03062 0.03076 1.98574 D126 1.15910 0.00009 0.00000 -0.00625 -0.00628 1.15282 D127 -0.97118 0.00030 0.00000 -0.00302 -0.00304 -0.97422 D128 2.71024 -0.00003 0.00000 -0.03012 -0.03013 2.68011 D129 -3.09046 0.00012 0.00000 0.00241 0.00234 -3.08812 D130 1.17839 0.00006 0.00000 -0.00695 -0.00698 1.17141 D131 -0.95189 0.00027 0.00000 -0.00372 -0.00374 -0.95563 D132 2.72953 -0.00006 0.00000 -0.03083 -0.03083 2.69870 D133 -3.07117 0.00009 0.00000 0.00170 0.00164 -3.06953 D134 -2.63404 0.00033 0.00000 0.01747 0.01749 -2.61654 D135 -0.51293 0.00021 0.00000 0.01776 0.01766 -0.49527 D136 2.17587 0.00005 0.00000 -0.00858 -0.00862 2.16726 D137 1.58233 0.00030 0.00000 0.02777 0.02771 1.61004 D138 0.05280 -0.00026 0.00000 -0.00533 -0.00528 0.04752 D139 2.17391 -0.00038 0.00000 -0.00505 -0.00511 2.16880 D140 -1.42048 -0.00054 0.00000 -0.03139 -0.03139 -1.45186 D141 -2.01402 -0.00029 0.00000 0.00496 0.00494 -2.00908 D142 -1.12663 0.00011 0.00000 -0.01119 -0.01108 -1.13771 D143 0.99447 -0.00001 0.00000 -0.01091 -0.01092 0.98356 D144 -2.59991 -0.00017 0.00000 -0.03725 -0.03719 -2.63710 D145 3.08973 0.00008 0.00000 -0.00090 -0.00086 3.08887 D146 -1.14230 0.00006 0.00000 -0.01290 -0.01282 -1.15512 D147 0.97881 -0.00006 0.00000 -0.01262 -0.01266 0.96615 D148 -2.61558 -0.00022 0.00000 -0.03896 -0.03893 -2.65451 D149 3.07407 0.00003 0.00000 -0.00261 -0.00261 3.07146 D150 3.02658 0.00039 0.00000 0.02374 0.02371 3.05028 D151 0.90757 0.00056 0.00000 0.02624 0.02624 0.93381 D152 1.13068 0.00017 0.00000 0.00261 0.00263 1.13332 D153 -0.98832 0.00034 0.00000 0.00511 0.00516 -0.98316 Item Value Threshold Converged? Maximum Force 0.012781 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.077090 0.001800 NO RMS Displacement 0.015680 0.001200 NO Predicted change in Energy=-3.477673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.788726 -0.477291 2.792841 2 6 0 1.913481 1.808622 2.944865 3 8 0 1.358191 0.653356 3.489234 4 8 0 1.591024 2.902042 3.296539 5 8 0 1.348270 -1.565855 3.001877 6 6 0 5.671656 1.258813 2.209099 7 6 0 5.587808 -0.297136 2.142611 8 1 0 5.541977 1.696737 1.228836 9 1 0 6.662954 1.540911 2.548178 10 1 0 5.442029 -0.635154 1.125519 11 1 0 6.532181 -0.712655 2.478473 12 6 0 4.227858 -0.239123 4.242479 13 1 0 3.727411 -0.777848 5.022749 14 6 0 4.318955 1.152044 4.316228 15 1 0 3.891051 1.665831 5.154385 16 6 0 2.831237 -0.007111 1.851966 17 1 0 3.126219 -0.609508 1.024737 18 6 0 2.905776 1.357714 1.941972 19 1 0 3.257572 2.028760 1.192728 20 6 0 4.512541 -0.859472 3.054052 21 1 0 4.275423 -1.900007 2.935978 22 6 0 4.682633 1.852794 3.195493 23 1 0 4.588380 2.922738 3.193318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294357 0.000000 3 O 1.395954 1.392596 0.000000 4 O 3.422381 1.192988 2.268906 0.000000 5 O 1.192757 3.421960 2.272117 4.484179 0.000000 6 C 4.293246 3.868789 4.539968 4.531478 5.224837 7 C 3.858533 4.310280 4.539438 5.247912 4.507956 8 H 4.610792 4.015378 4.868482 4.619327 5.601372 9 H 5.281202 4.773523 5.460206 5.304450 6.172820 10 H 4.018894 4.661836 4.891334 5.661742 4.598455 11 H 4.759683 5.282684 5.445897 6.176592 5.279662 12 C 2.847374 3.351627 3.098207 4.208874 3.404606 13 H 2.970072 3.781240 3.164367 4.591900 3.219502 14 C 3.373055 2.845705 3.114279 3.397627 4.235500 15 H 3.819638 2.968696 3.195812 3.204675 4.641425 16 C 1.480927 2.309458 2.299289 3.476794 2.439502 17 H 2.220937 3.317376 3.285498 4.455210 2.825736 18 C 2.310632 1.481136 2.298948 2.438929 3.478000 19 H 3.316347 2.219240 3.282275 2.822415 4.454179 20 C 2.762872 3.726360 3.525330 4.768967 3.242578 21 H 2.868496 4.396905 3.916120 5.513227 2.946901 22 C 3.737127 2.780822 3.546386 3.266371 4.779396 23 H 4.422515 2.908276 3.958760 2.999204 5.539172 6 7 8 9 10 6 C 0.000000 7 C 1.559625 0.000000 8 H 1.081439 2.193768 0.000000 9 H 1.084999 2.167681 1.738256 0.000000 10 H 2.194080 1.081658 2.336318 2.872259 0.000000 11 H 2.167890 1.085034 2.889164 2.258432 1.739230 12 C 2.909124 2.502454 3.815299 3.459605 3.368455 13 H 3.980541 3.462276 4.879549 4.485260 4.260127 14 C 2.506231 2.904259 3.365184 2.961680 3.825702 15 H 3.465679 3.975300 4.258691 3.806753 4.892017 16 C 3.130190 2.786983 3.261825 4.190840 2.781798 17 H 3.372327 2.721514 3.346089 4.410631 2.318144 18 C 2.780510 3.157861 2.751919 3.810175 3.327266 19 H 2.730134 3.426670 2.308690 3.697548 3.445694 20 C 2.558247 1.517612 3.305353 3.262211 2.152559 21 H 3.529301 2.218328 4.177925 4.206020 2.497716 22 C 1.517878 2.559317 2.151875 2.106646 3.324359 23 H 2.216037 3.531350 2.504319 2.574784 4.202750 11 12 13 14 15 11 H 0.000000 12 C 2.940382 0.000000 13 H 3.787390 1.072144 0.000000 14 C 3.428237 1.396095 2.138593 0.000000 15 H 4.448962 2.138658 2.452687 1.072188 0.000000 16 C 3.819331 2.778297 3.383937 3.103149 3.850703 17 H 3.704667 3.421207 4.046464 3.919132 4.776623 18 C 4.210116 3.096793 3.837564 2.770644 3.374212 19 H 4.459995 3.922464 4.771463 3.413417 4.028367 20 C 2.105182 1.370487 2.121051 2.382594 3.342873 21 H 2.590767 2.113704 2.431907 3.349925 4.217140 22 C 3.242911 2.383090 3.342393 1.370898 2.121041 23 H 4.183951 3.350832 4.216921 2.113971 2.431433 16 17 18 19 20 16 C 0.000000 17 H 1.064990 0.000000 18 C 1.369820 2.181715 0.000000 19 H 2.182001 2.646872 1.065565 0.000000 20 C 2.235691 2.470322 2.955390 3.658053 0.000000 21 H 2.616067 2.576605 3.671066 4.417029 1.073722 22 C 2.948216 3.632841 2.230166 2.464311 2.721272 23 H 3.670258 4.395159 2.616548 2.563709 3.785532 21 22 23 21 H 0.000000 22 C 3.783739 0.000000 23 H 4.839735 1.074089 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 -1.449357 -1.153558 -0.225201 2 6 0 -1.462827 1.140754 -0.220316 3 8 0 -2.009097 -0.008817 0.344839 4 8 0 -1.877629 2.232991 0.020885 5 8 0 -1.850480 -2.251100 0.013902 6 6 0 2.375158 0.771769 -0.538508 7 6 0 2.381567 -0.787483 -0.505010 8 1 0 2.324312 1.137950 -1.554794 9 1 0 3.309695 1.133806 -0.122825 10 1 0 2.359837 -1.197581 -1.505675 11 1 0 3.306962 -1.123412 -0.048837 12 6 0 0.810820 -0.677852 1.439986 13 1 0 0.261834 -1.194961 2.202028 14 6 0 0.819631 0.718143 1.425837 15 1 0 0.280694 1.257550 2.179610 16 6 0 -0.341740 -0.682417 -1.087961 17 1 0 0.068764 -1.317375 -1.837973 18 6 0 -0.349652 0.687379 -1.085795 19 1 0 0.041442 1.329355 -1.841005 20 6 0 1.249362 -1.354263 0.331662 21 1 0 1.081434 -2.412546 0.262978 22 6 0 1.259321 1.366818 0.301002 23 1 0 1.108980 2.426876 0.215306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2358169 0.8951928 0.6723059 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5275426235 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610329764 A.U. after 13 cycles Convg = 0.3991D-08 -V/T = 2.0019 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 -0.000497465 -0.000985145 0.000591020 2 6 -0.000525659 0.002524641 0.000677587 3 8 0.000467662 -0.001454739 -0.000047186 4 8 0.000499961 -0.001987657 -0.000842592 5 8 0.000389725 0.002133218 -0.000497682 6 6 0.000192318 0.000091421 0.000032492 7 6 -0.000128402 -0.000147740 0.000043141 8 1 -0.000040889 0.000211677 -0.000120032 9 1 -0.000017246 -0.000016058 0.000069009 10 1 -0.000054061 -0.000019022 0.000032641 11 1 -0.000017505 -0.000038148 -0.000027054 12 6 0.000112525 -0.000329432 0.000045610 13 1 -0.000114660 0.000048463 -0.000002911 14 6 0.000304715 0.000137087 0.000026410 15 1 -0.000070268 0.000014665 -0.000044611 16 6 -0.000396489 -0.000231994 0.000291904 17 1 0.000088586 -0.000268341 0.000128789 18 6 -0.000453961 0.000261147 -0.000663413 19 1 0.000511600 -0.000066270 0.000552040 20 6 0.000095818 0.000376038 -0.000120694 21 1 0.000007676 -0.000171602 0.000015678 22 6 -0.000076222 -0.000026604 -0.000130457 23 1 -0.000277758 -0.000055606 -0.000009688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524641 RMS 0.000580720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002205284 RMS 0.000211784 Search for a saddle point. Step number 60 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02797 -0.00130 0.00292 0.00620 0.00742 Eigenvalues --- 0.00808 0.00929 0.01079 0.01111 0.01239 Eigenvalues --- 0.01382 0.01498 0.01575 0.02134 0.02176 Eigenvalues --- 0.02328 0.02436 0.02634 0.02973 0.02986 Eigenvalues --- 0.03205 0.03368 0.03414 0.03798 0.03920 Eigenvalues --- 0.04101 0.04449 0.04745 0.05589 0.06056 Eigenvalues --- 0.07160 0.08469 0.09581 0.10010 0.11744 Eigenvalues --- 0.12264 0.13361 0.14102 0.14305 0.17653 Eigenvalues --- 0.19539 0.20220 0.22725 0.25408 0.25889 Eigenvalues --- 0.27347 0.27975 0.28411 0.28970 0.29786 Eigenvalues --- 0.30718 0.31041 0.33707 0.37459 0.38674 Eigenvalues --- 0.39634 0.40429 0.40509 0.40632 0.40830 Eigenvalues --- 0.53123 0.84988 0.90211 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 0.34470 0.33471 0.23977 0.23948 0.23151 R24 R25 R30 D97 D76 1 0.22909 0.19369 0.17706 -0.12191 -0.11989 RFO step: Lambda0=6.295431727D-07 Lambda=-1.33315436D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.03534813 RMS(Int)= 0.00088560 Iteration 2 RMS(Cart)= 0.00081161 RMS(Int)= 0.00048088 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00048088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63797 -0.00097 0.00000 -0.02277 -0.02256 2.61541 R2 2.25398 -0.00218 0.00000 -0.00958 -0.00958 2.24441 R3 2.79855 -0.00034 0.00000 -0.00070 -0.00078 2.79776 R4 2.63163 0.00048 0.00000 0.01464 0.01484 2.64646 R5 2.25442 -0.00221 0.00000 -0.01125 -0.01125 2.24317 R6 2.79894 -0.00004 0.00000 0.00071 0.00064 2.79958 R7 2.94726 0.00016 0.00000 0.00186 0.00328 2.95055 R8 2.04362 0.00012 0.00000 0.00137 0.00293 2.04656 R9 2.05035 0.00000 0.00000 -0.00007 -0.00007 2.05028 R10 2.86837 -0.00002 0.00000 -0.00133 -0.00081 2.86756 R11 2.04404 -0.00002 0.00000 0.00021 0.00021 2.04425 R12 2.05042 -0.00001 0.00000 -0.00047 -0.00047 2.04995 R13 2.86787 -0.00013 0.00000 -0.00029 0.00063 2.86851 R14 6.16396 0.00007 0.00000 0.20434 0.20268 6.36663 R15 2.02606 0.00003 0.00000 0.00034 0.00034 2.02640 R16 2.63824 0.00015 0.00000 0.00124 0.00175 2.63999 R17 2.58985 -0.00003 0.00000 -0.00072 -0.00047 2.58937 R18 2.02614 0.00000 0.00000 -0.00012 -0.00012 2.02602 R19 2.59062 -0.00006 0.00000 -0.00133 -0.00108 2.58954 R20 2.01254 0.00008 0.00000 0.00282 0.00284 2.01538 R21 2.58858 0.00007 0.00000 0.00285 0.00416 2.59274 R22 4.22484 0.00000 0.00000 -0.05175 -0.05198 4.17286 R23 4.94365 0.00006 0.00000 -0.04456 -0.04441 4.89924 R24 5.57132 0.00002 0.00000 0.03395 0.03303 5.60436 R25 4.66823 -0.00003 0.00000 -0.06978 -0.06874 4.59949 R26 2.01363 -0.00017 0.00000 -0.00287 -0.00248 2.01115 R27 5.58488 0.00006 0.00000 -0.04078 -0.04265 5.54223 R28 4.21440 0.00000 0.00000 0.03842 0.03795 4.25235 R29 4.94456 -0.00009 0.00000 0.02876 0.02892 4.97348 R30 4.65687 -0.00020 0.00000 0.04298 0.04336 4.70023 R31 2.02904 0.00014 0.00000 0.00193 0.00242 2.03146 R32 2.02973 0.00001 0.00000 -0.00073 -0.00029 2.02945 A1 2.13871 -0.00036 0.00000 -0.00185 -0.00182 2.13689 A2 1.85137 0.00021 0.00000 0.00529 0.00520 1.85657 A3 2.29302 0.00015 0.00000 -0.00339 -0.00334 2.28968 A4 2.13807 0.00022 0.00000 -0.00018 -0.00015 2.13792 A5 1.85383 -0.00027 0.00000 -0.00648 -0.00657 1.84727 A6 2.29123 0.00005 0.00000 0.00660 0.00664 2.29787 A7 1.93256 0.00011 0.00000 0.00318 0.00353 1.93609 A8 1.93789 0.00003 0.00000 0.00088 0.00157 1.93946 A9 1.89845 0.00003 0.00000 0.00159 0.00201 1.90046 A10 1.96392 -0.00005 0.00000 -0.00162 -0.00304 1.96088 A11 1.86246 0.00001 0.00000 0.00386 0.00336 1.86582 A12 1.93099 -0.00002 0.00000 -0.00339 -0.00296 1.92803 A13 1.86552 0.00000 0.00000 -0.00098 -0.00058 1.86495 A14 1.93809 0.00001 0.00000 -0.00065 -0.00046 1.93764 A15 1.89870 0.00001 0.00000 0.00109 0.00133 1.90004 A16 1.96292 0.00003 0.00000 0.00096 0.00024 1.96317 A17 1.86366 0.00001 0.00000 -0.00065 -0.00077 1.86288 A18 1.93205 -0.00005 0.00000 -0.00439 -0.00418 1.92786 A19 1.86384 -0.00002 0.00000 0.00386 0.00407 1.86792 A20 1.28175 -0.00001 0.00000 -0.05045 -0.05072 1.23103 A21 2.08600 -0.00002 0.00000 -0.00106 -0.00102 2.08499 A22 2.09509 0.00006 0.00000 -0.00068 -0.00066 2.09443 A23 2.07522 -0.00005 0.00000 -0.00068 -0.00084 2.07439 A24 2.08605 0.00000 0.00000 -0.00042 -0.00042 2.08563 A25 2.07542 0.00002 0.00000 -0.00075 -0.00088 2.07455 A26 2.09440 -0.00004 0.00000 0.00121 0.00132 2.09572 A27 2.10469 0.00001 0.00000 -0.00819 -0.00796 2.09673 A28 1.88903 -0.00001 0.00000 -0.00217 -0.00225 1.88678 A29 1.63760 0.00002 0.00000 0.03404 0.03458 1.67218 A30 1.46624 0.00002 0.00000 0.04781 0.04840 1.51464 A31 1.93139 -0.00001 0.00000 -0.02349 -0.02356 1.90783 A32 1.48759 0.00002 0.00000 0.05964 0.05893 1.54653 A33 0.98469 -0.00004 0.00000 -0.03763 -0.03656 0.94813 A34 1.24179 0.00003 0.00000 -0.02155 -0.02146 1.22032 A35 1.56914 0.00005 0.00000 -0.01469 -0.01447 1.55467 A36 0.70076 0.00000 0.00000 -0.01977 -0.01938 0.68137 A37 2.21372 0.00001 0.00000 0.00232 0.00208 2.21581 A38 1.32810 -0.00005 0.00000 -0.03417 -0.03340 1.29470 A39 2.13752 0.00000 0.00000 0.03552 0.03524 2.17276 A40 2.29650 0.00004 0.00000 0.00821 0.00606 2.30256 A41 1.07383 0.00001 0.00000 -0.00269 -0.00257 1.07126 A42 1.49168 0.00003 0.00000 0.00171 0.00197 1.49365 A43 1.88742 -0.00006 0.00000 0.00036 0.00031 1.88773 A44 2.10084 0.00007 0.00000 0.00643 0.00659 2.10743 A45 1.91542 -0.00003 0.00000 0.02689 0.02687 1.94228 A46 1.65651 0.00000 0.00000 -0.02821 -0.02777 1.62874 A47 1.49564 0.00000 0.00000 -0.04428 -0.04380 1.45183 A48 2.21333 0.00002 0.00000 0.00260 0.00223 2.21556 A49 2.29476 0.00000 0.00000 -0.00465 -0.00628 2.28848 A50 2.16222 -0.00006 0.00000 -0.03769 -0.03795 2.12427 A51 1.31532 -0.00006 0.00000 0.02529 0.02596 1.34128 A52 1.07228 0.00000 0.00000 0.00339 0.00372 1.07600 A53 1.48986 0.00002 0.00000 0.00081 0.00121 1.49107 A54 2.09468 0.00002 0.00000 0.00790 0.00750 2.10218 A55 1.63950 0.00000 0.00000 0.00377 0.00337 1.64287 A56 1.43716 0.00000 0.00000 0.01982 0.02013 1.45729 A57 1.45175 -0.00001 0.00000 -0.01975 -0.02059 1.43116 A58 2.03702 0.00000 0.00000 -0.00608 -0.00532 2.03169 A59 1.70870 0.00002 0.00000 0.00087 0.00091 1.70961 A60 2.15313 0.00004 0.00000 0.00644 0.00549 2.15862 A61 1.44424 0.00003 0.00000 0.02127 0.02163 1.46587 A62 2.08076 -0.00002 0.00000 -0.00400 -0.00423 2.07653 A63 0.80913 0.00002 0.00000 0.00974 0.01026 0.81939 A64 1.45432 -0.00003 0.00000 -0.02339 -0.02317 1.43115 A65 2.17194 0.00000 0.00000 0.00674 0.00654 2.17848 A66 2.09912 0.00000 0.00000 -0.00606 -0.00603 2.09310 A67 1.43656 0.00001 0.00000 0.02263 0.02219 1.45875 A68 1.63785 0.00000 0.00000 -0.00048 -0.00082 1.63703 A69 1.44708 -0.00001 0.00000 -0.01822 -0.01822 1.42886 A70 2.03272 0.00001 0.00000 0.00659 0.00696 2.03968 A71 1.45402 0.00001 0.00000 -0.02085 -0.02061 1.43341 A72 1.70588 0.00003 0.00000 0.00078 0.00066 1.70654 A73 2.15016 0.00001 0.00000 -0.00121 -0.00207 2.14809 A74 2.08010 0.00000 0.00000 0.00070 0.00041 2.08050 A75 0.81144 -0.00001 0.00000 -0.00554 -0.00514 0.80630 A76 2.18022 -0.00004 0.00000 -0.00659 -0.00693 2.17329 A77 1.44696 -0.00002 0.00000 0.01927 0.01976 1.46672 A78 3.59228 0.00003 0.00000 0.05145 0.05097 3.64326 A79 3.39736 -0.00004 0.00000 -0.01218 -0.01183 3.38553 D1 -3.01853 0.00014 0.00000 0.00332 0.00293 -3.01560 D2 0.13572 0.00012 0.00000 -0.00023 -0.00054 0.13518 D3 -2.84123 -0.00010 0.00000 0.01707 0.01707 -2.82417 D4 -0.08134 -0.00010 0.00000 -0.00136 -0.00103 -0.08237 D5 1.83894 -0.00008 0.00000 0.01310 0.01228 1.85123 D6 2.22099 -0.00005 0.00000 0.02371 0.02302 2.24401 D7 0.77502 -0.00010 0.00000 -0.00053 -0.00014 0.77488 D8 0.31458 -0.00013 0.00000 0.01306 0.01315 0.32772 D9 3.07447 -0.00012 0.00000 -0.00537 -0.00495 3.06952 D10 -1.28843 -0.00010 0.00000 0.00909 0.00836 -1.28007 D11 -0.90638 -0.00007 0.00000 0.01970 0.01910 -0.88728 D12 -2.35236 -0.00012 0.00000 -0.00454 -0.00406 -2.35641 D13 3.01622 -0.00009 0.00000 0.00754 0.00778 3.02400 D14 -0.13549 -0.00009 0.00000 0.00184 0.00205 -0.13344 D15 0.08059 0.00001 0.00000 -0.00301 -0.00303 0.07756 D16 2.82679 0.00011 0.00000 0.01891 0.01890 2.84569 D17 -0.77285 0.00004 0.00000 -0.00015 -0.00057 -0.77343 D18 -1.84411 0.00004 0.00000 0.00908 0.00953 -1.83457 D19 -2.23023 0.00002 0.00000 0.01850 0.01905 -2.21118 D20 -3.07236 0.00002 0.00000 -0.00947 -0.00956 -3.08192 D21 -0.32616 0.00012 0.00000 0.01245 0.01236 -0.31379 D22 2.35739 0.00005 0.00000 -0.00662 -0.00711 2.35028 D23 1.28613 0.00005 0.00000 0.00261 0.00300 1.28913 D24 0.90000 0.00003 0.00000 0.01204 0.01252 0.91252 D25 0.02570 0.00000 0.00000 -0.07788 -0.07793 -0.05222 D26 2.07182 0.00003 0.00000 -0.07839 -0.07833 1.99349 D27 -2.15029 0.00003 0.00000 -0.07231 -0.07225 -2.22254 D28 -2.01869 -0.00005 0.00000 -0.08406 -0.08417 -2.10286 D29 0.02743 -0.00002 0.00000 -0.08457 -0.08457 -0.05714 D30 2.08851 -0.00002 0.00000 -0.07849 -0.07849 2.01002 D31 2.20089 -0.00004 0.00000 -0.08290 -0.08291 2.11798 D32 -2.03618 -0.00002 0.00000 -0.08341 -0.08331 -2.11948 D33 0.02490 -0.00001 0.00000 -0.07733 -0.07723 -0.05233 D34 1.03679 -0.00006 0.00000 -0.01388 -0.01414 1.02265 D35 3.10306 0.00001 0.00000 -0.00917 -0.00882 3.09424 D36 -1.15689 0.00000 0.00000 -0.00990 -0.00915 -1.16604 D37 0.54433 0.00003 0.00000 0.05899 0.05886 0.60318 D38 -0.80982 0.00002 0.00000 0.06795 0.06791 -0.74191 D39 -1.22322 0.00000 0.00000 0.05948 0.05968 -1.16354 D40 -1.62840 0.00003 0.00000 0.07328 0.07379 -1.55461 D41 -2.99687 0.00006 0.00000 0.06254 0.06264 -2.93422 D42 2.72330 0.00002 0.00000 0.05633 0.05640 2.77970 D43 1.36915 0.00000 0.00000 0.06529 0.06546 1.43461 D44 0.95576 -0.00002 0.00000 0.05683 0.05722 1.01298 D45 0.55058 0.00001 0.00000 0.07063 0.07133 0.62191 D46 -0.81789 0.00004 0.00000 0.05989 0.06019 -0.75771 D47 -1.53855 0.00002 0.00000 0.05861 0.05853 -1.48003 D48 -2.89270 0.00001 0.00000 0.06757 0.06758 -2.82512 D49 2.97709 -0.00001 0.00000 0.05911 0.05935 3.03644 D50 2.57190 0.00001 0.00000 0.07291 0.07346 2.64536 D51 1.20344 0.00005 0.00000 0.06216 0.06231 1.26575 D52 -0.58171 -0.00002 0.00000 0.05471 0.05485 -0.52686 D53 1.18931 0.00000 0.00000 0.05949 0.05940 1.24871 D54 1.58735 0.00003 0.00000 0.07616 0.07582 1.66317 D55 0.77146 0.00000 0.00000 0.06566 0.06571 0.83717 D56 2.95790 0.00000 0.00000 0.06156 0.06140 3.01930 D57 -2.76102 -0.00003 0.00000 0.05822 0.05846 -2.70256 D58 -0.99001 0.00000 0.00000 0.06300 0.06302 -0.92699 D59 -0.59196 0.00002 0.00000 0.07967 0.07943 -0.51253 D60 -1.40785 0.00000 0.00000 0.06916 0.06932 -1.33853 D61 0.77858 -0.00001 0.00000 0.06506 0.06502 0.84360 D62 1.49982 -0.00001 0.00000 0.05908 0.05926 1.55908 D63 -3.01235 0.00002 0.00000 0.06386 0.06381 -2.94854 D64 -2.61431 0.00004 0.00000 0.08053 0.08023 -2.53408 D65 2.85299 0.00002 0.00000 0.07003 0.07012 2.92311 D66 -1.24376 0.00001 0.00000 0.06593 0.06581 -1.17795 D67 -2.02387 0.00005 0.00000 0.03562 0.03555 -1.98832 D68 1.79781 0.00003 0.00000 0.06530 0.06641 1.86422 D69 -0.43129 0.00001 0.00000 0.00296 0.00242 -0.42886 D70 -0.69649 0.00000 0.00000 0.00371 0.00316 -0.69333 D71 0.75340 0.00000 0.00000 0.02111 0.02139 0.77479 D72 0.00447 -0.00002 0.00000 -0.01275 -0.01285 -0.00838 D73 -2.88828 0.00004 0.00000 -0.01312 -0.01312 -2.90140 D74 2.89929 -0.00005 0.00000 -0.02374 -0.02400 2.87528 D75 0.00654 0.00001 0.00000 -0.02410 -0.02427 -0.01773 D76 -2.78938 -0.00002 0.00000 -0.01170 -0.01205 -2.80143 D77 1.76210 -0.00004 0.00000 -0.01853 -0.01837 1.74372 D78 1.72552 -0.00006 0.00000 -0.05027 -0.05057 1.67495 D79 2.13640 -0.00002 0.00000 0.00052 0.00072 2.13712 D80 -0.05571 -0.00004 0.00000 -0.01910 -0.01892 -0.07463 D81 0.60030 0.00002 0.00000 -0.00060 -0.00079 0.59951 D82 -1.13141 0.00000 0.00000 -0.00743 -0.00711 -1.13852 D83 -1.16798 -0.00002 0.00000 -0.03916 -0.03931 -1.20729 D84 -0.75710 0.00002 0.00000 0.01162 0.01199 -0.74512 D85 -2.94921 0.00000 0.00000 -0.00800 -0.00766 -2.95687 D86 -0.59643 -0.00004 0.00000 -0.00520 -0.00510 -0.60153 D87 0.74793 -0.00002 0.00000 0.01013 0.00993 0.75786 D88 1.13265 -0.00002 0.00000 -0.00668 -0.00705 1.12560 D89 1.18710 -0.00004 0.00000 -0.03650 -0.03672 1.15038 D90 2.95548 -0.00007 0.00000 -0.01012 -0.01040 2.94508 D91 2.79522 0.00001 0.00000 -0.00533 -0.00511 2.79011 D92 -2.14360 0.00003 0.00000 0.00999 0.00992 -2.13368 D93 -1.75889 0.00003 0.00000 -0.00681 -0.00706 -1.76595 D94 -1.70444 0.00001 0.00000 -0.03664 -0.03673 -1.74116 D95 0.06394 -0.00002 0.00000 -0.01025 -0.01041 0.05353 D96 0.00061 0.00002 0.00000 0.00179 0.00161 0.00222 D97 -2.71293 -0.00010 0.00000 -0.02301 -0.02328 -2.73622 D98 1.75667 -0.00003 0.00000 -0.06328 -0.06282 1.69384 D99 -2.65370 0.00000 0.00000 0.03349 0.03459 -2.61912 D100 0.91594 -0.00012 0.00000 0.00869 0.00969 0.92563 D101 -0.89765 -0.00005 0.00000 -0.03158 -0.02985 -0.92750 D102 2.72998 0.00003 0.00000 -0.02116 -0.02100 2.70898 D103 0.01643 -0.00009 0.00000 -0.04596 -0.04590 -0.02947 D104 -1.79715 -0.00002 0.00000 -0.08623 -0.08544 -1.88259 D105 -1.71608 -0.00001 0.00000 -0.06762 -0.06842 -1.78450 D106 1.85356 -0.00013 0.00000 -0.09242 -0.09332 1.76024 D107 0.03997 -0.00006 0.00000 -0.13269 -0.13286 -0.09289 D108 -3.07788 0.00002 0.00000 0.04304 0.04355 -3.03433 D109 -0.96516 0.00005 0.00000 0.05204 0.05207 -0.91309 D110 -0.38525 -0.00001 0.00000 -0.01596 -0.01539 -0.40064 D111 1.72747 0.00001 0.00000 -0.00697 -0.00686 1.72060 D112 -1.13238 0.00000 0.00000 -0.00245 -0.00210 -1.13448 D113 0.98034 0.00002 0.00000 0.00655 0.00642 0.98677 D114 2.59994 0.00004 0.00000 0.03106 0.03102 2.63096 D115 0.47290 0.00005 0.00000 0.03751 0.03764 0.51055 D116 -2.15595 0.00002 0.00000 -0.01497 -0.01492 -2.17087 D117 -1.64100 0.00006 0.00000 0.05403 0.05400 -1.58700 D118 -0.49092 -0.00003 0.00000 -0.00298 -0.00257 -0.49349 D119 -2.61796 -0.00002 0.00000 0.00347 0.00405 -2.61390 D120 1.03637 -0.00005 0.00000 -0.04901 -0.04850 0.98787 D121 1.55133 -0.00001 0.00000 0.01999 0.02041 1.57173 D122 -0.05651 0.00004 0.00000 0.02746 0.02775 -0.02876 D123 -2.18355 0.00005 0.00000 0.03391 0.03437 -2.14917 D124 1.47078 0.00002 0.00000 -0.01856 -0.01819 1.45260 D125 1.98574 0.00006 0.00000 0.05044 0.05073 2.03646 D126 1.15282 0.00001 0.00000 -0.02328 -0.02356 1.12926 D127 -0.97422 0.00001 0.00000 -0.01683 -0.01693 -0.99115 D128 2.68011 -0.00001 0.00000 -0.06931 -0.06949 2.61062 D129 -3.08812 0.00002 0.00000 -0.00031 -0.00058 -3.08869 D130 1.17141 0.00001 0.00000 -0.02427 -0.02440 1.14701 D131 -0.95563 0.00001 0.00000 -0.01782 -0.01778 -0.97341 D132 2.69870 -0.00001 0.00000 -0.07029 -0.07034 2.62836 D133 -3.06953 0.00002 0.00000 -0.00129 -0.00142 -3.07095 D134 -2.61654 -0.00004 0.00000 0.02442 0.02465 -2.59189 D135 -0.49527 -0.00002 0.00000 0.03232 0.03200 -0.46327 D136 2.16726 -0.00004 0.00000 -0.02120 -0.02155 2.14571 D137 1.61004 -0.00002 0.00000 0.04446 0.04447 1.65451 D138 0.04752 -0.00006 0.00000 0.01946 0.01934 0.06687 D139 2.16880 -0.00004 0.00000 0.02736 0.02669 2.19548 D140 -1.45186 -0.00006 0.00000 -0.02616 -0.02686 -1.47872 D141 -2.00908 -0.00005 0.00000 0.03950 0.03916 -1.96992 D142 -1.13771 -0.00001 0.00000 -0.02393 -0.02341 -1.16112 D143 0.98356 0.00000 0.00000 -0.01602 -0.01606 0.96750 D144 -2.63710 -0.00002 0.00000 -0.06955 -0.06961 -2.70671 D145 3.08887 0.00000 0.00000 -0.00389 -0.00359 3.08528 D146 -1.15512 -0.00002 0.00000 -0.02589 -0.02555 -1.18067 D147 0.96615 -0.00001 0.00000 -0.01798 -0.01820 0.94795 D148 -2.65451 -0.00003 0.00000 -0.07151 -0.07175 -2.72626 D149 3.07146 -0.00001 0.00000 -0.00585 -0.00574 3.06573 D150 3.05028 -0.00002 0.00000 0.04480 0.04473 3.09501 D151 0.93381 -0.00003 0.00000 0.05096 0.05094 0.98475 D152 1.13332 0.00002 0.00000 -0.00105 -0.00091 1.13241 D153 -0.98316 0.00001 0.00000 0.00512 0.00530 -0.97785 Item Value Threshold Converged? Maximum Force 0.002205 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.174393 0.001800 NO RMS Displacement 0.035409 0.001200 NO Predicted change in Energy=-4.141100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.777366 -0.462335 2.838940 2 6 0 1.925952 1.825848 2.899609 3 8 0 1.359311 0.687372 3.486164 4 8 0 1.616980 2.927295 3.216469 5 8 0 1.325898 -1.532636 3.086407 6 6 0 5.689240 1.281119 2.242949 7 6 0 5.574278 -0.270377 2.110684 8 1 0 5.603970 1.762575 1.276616 9 1 0 6.670888 1.528580 2.633176 10 1 0 5.379678 -0.559108 1.086483 11 1 0 6.523611 -0.717174 2.386189 12 6 0 4.240483 -0.254414 4.234451 13 1 0 3.749751 -0.809020 5.010001 14 6 0 4.307147 1.138235 4.322511 15 1 0 3.860277 1.636215 5.160227 16 6 0 2.824993 -0.044026 1.880080 17 1 0 3.096458 -0.683609 1.070977 18 6 0 2.912786 1.324743 1.914818 19 1 0 3.288732 1.961204 1.149172 20 6 0 4.522622 -0.855444 3.035821 21 1 0 4.308088 -1.901831 2.914670 22 6 0 4.672861 1.854440 3.212962 23 1 0 4.551979 2.921551 3.214781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293805 0.000000 3 O 1.384014 1.400449 0.000000 4 O 3.414358 1.187033 2.270767 0.000000 5 O 1.187690 3.416778 2.255961 4.471311 0.000000 6 C 4.324072 3.858791 4.543831 4.498993 5.259980 7 C 3.870885 4.280987 4.535987 5.206542 4.538069 8 H 4.694036 4.020687 4.904619 4.584287 5.695231 9 H 5.287026 4.761698 5.445004 5.276231 6.176194 10 H 4.007134 4.572053 4.845156 5.554254 4.623914 11 H 4.774597 5.279113 5.463762 6.168189 5.307683 12 C 2.838596 3.386200 3.122186 4.247626 3.383291 13 H 2.953642 3.836995 3.205537 4.661064 3.177875 14 C 3.341048 2.857894 3.097174 3.414830 4.189194 15 H 3.759097 2.981270 3.155569 3.236891 4.556909 16 C 1.480513 2.311740 2.294052 3.474763 2.432790 17 H 2.216904 3.318336 3.275729 4.453158 2.813839 18 C 2.310157 1.481472 2.299707 2.437536 3.472095 19 H 3.318597 2.222503 3.287377 2.828746 4.451126 20 C 2.780239 3.735047 3.548186 4.773311 3.268055 21 H 2.912463 4.423844 3.965585 5.536569 3.009860 22 C 3.727094 2.764872 3.523677 3.238740 4.763450 23 H 4.392086 2.862851 3.906191 2.935005 5.501259 6 7 8 9 10 6 C 0.000000 7 C 1.561362 0.000000 8 H 1.082991 2.197599 0.000000 9 H 1.084964 2.170668 1.741643 0.000000 10 H 2.195377 1.081769 2.340228 2.901366 0.000000 11 H 2.170223 1.084787 2.868108 2.264091 1.738621 12 C 2.902213 2.507918 3.830944 3.413213 3.361593 13 H 3.973270 3.467719 4.897896 4.432461 4.255950 14 C 2.501034 2.912385 3.368831 2.931465 3.808303 15 H 3.461460 3.984044 4.258975 3.781151 4.870669 16 C 3.176727 2.768209 3.369078 4.222695 2.724247 17 H 3.457773 2.718703 3.509090 4.484506 2.286664 18 C 2.796117 3.109069 2.800262 3.831568 3.212567 19 H 2.724207 3.335893 2.327234 3.718657 3.275356 20 C 2.560185 1.517948 3.334387 3.234307 2.149949 21 H 3.534114 2.216139 4.217866 4.174899 2.508680 22 C 1.517448 2.557815 2.150544 2.105813 3.293436 23 H 2.220098 3.528814 2.491263 2.601616 4.162898 11 12 13 14 15 11 H 0.000000 12 C 2.973701 0.000000 13 H 3.819310 1.072326 0.000000 14 C 3.479166 1.397022 2.138957 0.000000 15 H 4.508556 2.139181 2.452337 1.072122 0.000000 16 C 3.793290 2.755166 3.352133 3.091923 3.828105 17 H 3.671007 3.391249 3.994801 3.918846 4.763084 18 C 4.174886 3.104386 3.851442 2.788550 3.395207 19 H 4.378169 3.915832 4.774168 3.432860 4.064585 20 C 2.108341 1.370238 2.120582 2.382594 3.340683 21 H 2.567342 2.111960 2.428248 3.350227 4.214360 22 C 3.274451 2.382783 3.342978 1.370326 2.121263 23 H 4.220689 3.350151 4.217054 2.113580 2.432139 16 17 18 19 20 16 C 0.000000 17 H 1.066493 0.000000 18 C 1.372021 2.186156 0.000000 19 H 2.184086 2.652946 1.064253 0.000000 20 C 2.208185 2.433944 2.932820 3.607692 0.000000 21 H 2.592564 2.520182 3.654771 4.367964 1.075001 22 C 2.965698 3.676253 2.250249 2.487256 2.719820 23 H 3.682194 4.439776 2.631853 2.604764 3.781346 21 22 23 21 H 0.000000 22 C 3.785711 0.000000 23 H 4.838859 1.073937 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 -1.474108 -1.127277 -0.213833 2 6 0 -1.439307 1.166190 -0.232289 3 8 0 -2.009754 0.022404 0.340075 4 8 0 -1.830264 2.261316 0.006251 5 8 0 -1.898338 -2.209413 0.030333 6 6 0 2.392892 0.788999 -0.481779 7 6 0 2.364568 -0.770080 -0.561288 8 1 0 2.385367 1.230415 -1.470701 9 1 0 3.316482 1.099635 -0.004671 10 1 0 2.290254 -1.104975 -1.587225 11 1 0 3.300215 -1.158129 -0.173026 12 6 0 0.819644 -0.745048 1.414119 13 1 0 0.277940 -1.295446 2.158095 14 6 0 0.811937 0.651458 1.451310 15 1 0 0.258378 1.156072 2.218371 16 6 0 -0.353837 -0.691377 -1.078068 17 1 0 0.029089 -1.345153 -1.828637 18 6 0 -0.333942 0.680441 -1.090762 19 1 0 0.088880 1.307095 -1.839869 20 6 0 1.251537 -1.373834 0.275854 21 1 0 1.099609 -2.433408 0.176608 22 6 0 1.256332 1.344799 0.356054 23 1 0 1.086336 2.403812 0.301881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2391111 0.8952616 0.6730197 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0940734671 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610105052 A.U. after 13 cycles Convg = 0.5263D-08 -V/T = 2.0019 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 0.002697559 0.003746717 -0.002520181 2 6 0.002807974 -0.009681994 -0.001862563 3 8 -0.000373642 0.007125513 0.002050097 4 8 -0.002784341 0.007312075 0.001853541 5 8 -0.002894503 -0.008989842 0.001197953 6 6 -0.001137812 -0.000007899 -0.000892237 7 6 0.000223547 0.000597737 -0.000346321 8 1 0.000461107 -0.000802099 0.000698761 9 1 -0.000008197 -0.000026296 -0.000039458 10 1 0.000296575 -0.000051434 -0.000068797 11 1 0.000079091 0.000199400 0.000171101 12 6 -0.000154878 0.002106496 0.001487199 13 1 0.000262845 -0.000092956 -0.000015343 14 6 -0.000170058 -0.000629674 -0.000104305 15 1 0.000016121 -0.000048572 0.000095204 16 6 0.001235278 0.001159580 -0.002398955 17 1 -0.000046733 0.000915242 0.000444942 18 6 -0.000666812 -0.001472816 0.001475002 19 1 0.000294554 0.000561821 -0.000196159 20 6 -0.000049886 -0.001861959 -0.000831735 21 1 0.000156819 0.000563722 -0.000050292 22 6 -0.000343944 -0.000587015 0.000014468 23 1 0.000099337 -0.000035745 -0.000161921 ------------------------------------------------------------------- Cartesian Forces: Max 0.009681994 RMS 0.002329383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009451175 RMS 0.000878438 Search for a saddle point. Step number 61 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 18 19 21 22 25 26 27 28 29 30 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 52 57 58 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02808 0.00045 0.00227 0.00361 0.00618 Eigenvalues --- 0.00786 0.00900 0.01059 0.01094 0.01237 Eigenvalues --- 0.01333 0.01521 0.01569 0.02137 0.02171 Eigenvalues --- 0.02329 0.02430 0.02647 0.02951 0.03003 Eigenvalues --- 0.03201 0.03368 0.03408 0.03786 0.03933 Eigenvalues --- 0.04098 0.04425 0.04731 0.05568 0.06034 Eigenvalues --- 0.07155 0.08428 0.09634 0.09976 0.11680 Eigenvalues --- 0.12253 0.13302 0.14094 0.14588 0.17593 Eigenvalues --- 0.19321 0.20194 0.23321 0.25359 0.25770 Eigenvalues --- 0.27176 0.27968 0.28234 0.28722 0.30207 Eigenvalues --- 0.30451 0.31050 0.33603 0.37412 0.38547 Eigenvalues --- 0.39633 0.40426 0.40504 0.40632 0.40823 Eigenvalues --- 0.52987 0.87019 0.90363 Eigenvectors required to have negative eigenvalues: R22 R28 R23 R27 R29 1 0.34245 0.33861 0.24402 0.23773 0.23487 R24 R25 R30 D97 D76 1 0.22413 0.20803 0.16448 -0.12918 -0.11487 RFO step: Lambda0=6.659881718D-06 Lambda=-4.83045216D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01667401 RMS(Int)= 0.00022458 Iteration 2 RMS(Cart)= 0.00021650 RMS(Int)= 0.00012164 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61541 0.00502 0.00000 0.01726 0.01731 2.63272 R2 2.24441 0.00945 0.00000 0.00765 0.00765 2.25205 R3 2.79776 0.00143 0.00000 0.00045 0.00043 2.79820 R4 2.64646 -0.00230 0.00000 -0.01036 -0.01031 2.63616 R5 2.24317 0.00800 0.00000 0.00856 0.00856 2.25173 R6 2.79958 -0.00030 0.00000 -0.00171 -0.00173 2.79785 R7 2.95055 -0.00061 0.00000 -0.00296 -0.00260 2.94795 R8 2.04656 -0.00073 0.00000 -0.00274 -0.00237 2.04419 R9 2.05028 -0.00003 0.00000 0.00011 0.00011 2.05039 R10 2.86756 0.00005 0.00000 0.00030 0.00046 2.86802 R11 2.04425 0.00003 0.00000 -0.00010 -0.00010 2.04414 R12 2.04995 0.00003 0.00000 0.00034 0.00034 2.05029 R13 2.86851 0.00041 0.00000 -0.00070 -0.00049 2.86801 R14 6.36663 -0.00037 0.00000 -0.08658 -0.08693 6.27971 R15 2.02640 -0.00008 0.00000 -0.00023 -0.00023 2.02617 R16 2.63999 -0.00096 0.00000 -0.00172 -0.00159 2.63840 R17 2.58937 0.00150 0.00000 0.00114 0.00119 2.59057 R18 2.02602 0.00005 0.00000 0.00008 0.00008 2.02610 R19 2.58954 0.00011 0.00000 0.00070 0.00077 2.59031 R20 2.01538 -0.00071 0.00000 -0.00258 -0.00260 2.01278 R21 2.59274 -0.00049 0.00000 -0.00359 -0.00330 2.58944 R22 4.17286 0.00023 0.00000 0.03782 0.03774 4.21060 R23 4.89924 0.00000 0.00000 0.03564 0.03568 4.93491 R24 5.60436 -0.00018 0.00000 -0.02386 -0.02410 5.58025 R25 4.59949 -0.00004 0.00000 0.04354 0.04384 4.64333 R26 2.01115 0.00049 0.00000 0.00142 0.00145 2.01260 R27 5.54223 -0.00031 0.00000 0.02779 0.02729 5.56952 R28 4.25235 -0.00012 0.00000 -0.03222 -0.03235 4.22000 R29 4.97348 -0.00004 0.00000 -0.03172 -0.03166 4.94182 R30 4.70023 -0.00002 0.00000 -0.04389 -0.04378 4.65645 R31 2.03146 -0.00043 0.00000 -0.00212 -0.00203 2.02943 R32 2.02945 0.00000 0.00000 -0.00004 0.00005 2.02950 A1 2.13689 0.00178 0.00000 0.00145 0.00148 2.13837 A2 1.85657 -0.00100 0.00000 -0.00407 -0.00413 1.85245 A3 2.28968 -0.00078 0.00000 0.00261 0.00264 2.29232 A4 2.13792 -0.00103 0.00000 0.00079 0.00081 2.13873 A5 1.84727 0.00135 0.00000 0.00408 0.00400 1.85126 A6 2.29787 -0.00032 0.00000 -0.00473 -0.00471 2.29316 A7 1.93609 -0.00081 0.00000 -0.00380 -0.00376 1.93233 A8 1.93946 -0.00011 0.00000 -0.00009 0.00004 1.93949 A9 1.90046 -0.00008 0.00000 -0.00291 -0.00285 1.89761 A10 1.96088 0.00018 0.00000 0.00229 0.00203 1.96291 A11 1.86582 -0.00008 0.00000 -0.00227 -0.00236 1.86347 A12 1.92803 0.00016 0.00000 0.00414 0.00420 1.93223 A13 1.86495 -0.00009 0.00000 -0.00160 -0.00151 1.86343 A14 1.93764 -0.00005 0.00000 0.00141 0.00144 1.93908 A15 1.90004 -0.00001 0.00000 -0.00220 -0.00219 1.89785 A16 1.96317 -0.00012 0.00000 0.00000 -0.00009 1.96307 A17 1.86288 -0.00004 0.00000 0.00018 0.00017 1.86306 A18 1.92786 0.00021 0.00000 0.00261 0.00263 1.93049 A19 1.86792 0.00001 0.00000 -0.00224 -0.00220 1.86571 A20 1.23103 0.00004 0.00000 0.01937 0.01928 1.25031 A21 2.08499 0.00015 0.00000 0.00077 0.00077 2.08576 A22 2.09443 0.00000 0.00000 -0.00013 -0.00014 2.09429 A23 2.07439 -0.00016 0.00000 0.00079 0.00077 2.07516 A24 2.08563 -0.00012 0.00000 0.00014 0.00012 2.08575 A25 2.07455 0.00011 0.00000 -0.00002 -0.00001 2.07454 A26 2.09572 0.00003 0.00000 -0.00014 -0.00014 2.09558 A27 2.09673 -0.00004 0.00000 0.00561 0.00566 2.10239 A28 1.88678 -0.00003 0.00000 0.00101 0.00099 1.88777 A29 1.67218 0.00005 0.00000 -0.01985 -0.01973 1.65244 A30 1.51464 0.00005 0.00000 -0.02523 -0.02510 1.48954 A31 1.90783 0.00008 0.00000 0.00892 0.00887 1.91670 A32 1.54653 -0.00006 0.00000 -0.02911 -0.02927 1.51726 A33 0.94813 0.00014 0.00000 0.01723 0.01747 0.96560 A34 1.22032 -0.00015 0.00000 0.00891 0.00895 1.22927 A35 1.55467 -0.00023 0.00000 0.00409 0.00418 1.55885 A36 0.68137 -0.00001 0.00000 0.00915 0.00928 0.69065 A37 2.21581 0.00007 0.00000 -0.00041 -0.00052 2.21529 A38 1.29470 0.00010 0.00000 0.01684 0.01702 1.31172 A39 2.17276 -0.00003 0.00000 -0.01708 -0.01711 2.15566 A40 2.30256 -0.00019 0.00000 -0.00580 -0.00631 2.29625 A41 1.07126 -0.00006 0.00000 0.00162 0.00166 1.07292 A42 1.49365 -0.00016 0.00000 -0.00222 -0.00214 1.49151 A43 1.88773 0.00046 0.00000 0.00048 0.00045 1.88818 A44 2.10743 -0.00033 0.00000 -0.00377 -0.00366 2.10377 A45 1.94228 0.00032 0.00000 -0.01194 -0.01201 1.93027 A46 1.62874 -0.00006 0.00000 0.01353 0.01357 1.64231 A47 1.45183 -0.00018 0.00000 0.02025 0.02032 1.47215 A48 2.21556 -0.00015 0.00000 0.00024 0.00013 2.21569 A49 2.28848 0.00015 0.00000 0.00822 0.00787 2.29636 A50 2.12427 -0.00009 0.00000 0.01519 0.01512 2.13939 A51 1.34128 -0.00006 0.00000 -0.01909 -0.01895 1.32233 A52 1.07600 -0.00001 0.00000 -0.00203 -0.00194 1.07406 A53 1.49107 -0.00001 0.00000 0.00091 0.00103 1.49209 A54 2.10218 -0.00015 0.00000 -0.00376 -0.00386 2.09832 A55 1.64287 -0.00005 0.00000 -0.00445 -0.00455 1.63832 A56 1.45729 0.00001 0.00000 -0.01236 -0.01228 1.44501 A57 1.43116 0.00002 0.00000 0.00807 0.00783 1.43898 A58 2.03169 0.00002 0.00000 0.00220 0.00239 2.03408 A59 1.70961 -0.00001 0.00000 -0.00109 -0.00110 1.70851 A60 2.15862 -0.00016 0.00000 -0.00412 -0.00438 2.15424 A61 1.46587 -0.00008 0.00000 -0.01172 -0.01160 1.45427 A62 2.07653 0.00014 0.00000 0.00321 0.00315 2.07968 A63 0.81939 -0.00018 0.00000 -0.00681 -0.00668 0.81270 A64 1.43115 0.00013 0.00000 0.01386 0.01389 1.44504 A65 2.17848 -0.00004 0.00000 -0.00160 -0.00163 2.17685 A66 2.09310 0.00012 0.00000 0.00119 0.00118 2.09428 A67 1.45875 -0.00005 0.00000 -0.00805 -0.00818 1.45056 A68 1.63703 -0.00003 0.00000 0.00372 0.00360 1.64063 A69 1.42886 -0.00009 0.00000 0.01082 0.01083 1.43969 A70 2.03968 -0.00001 0.00000 -0.00338 -0.00329 2.03640 A71 1.43341 0.00023 0.00000 0.01320 0.01326 1.44667 A72 1.70654 0.00008 0.00000 0.00329 0.00327 1.70981 A73 2.14809 0.00019 0.00000 0.00735 0.00716 2.15525 A74 2.08050 -0.00014 0.00000 -0.00009 -0.00017 2.08033 A75 0.80630 -0.00002 0.00000 0.00445 0.00454 0.81084 A76 2.17329 -0.00005 0.00000 0.00089 0.00082 2.17412 A77 1.46672 -0.00002 0.00000 -0.01379 -0.01371 1.45301 A78 3.64326 -0.00010 0.00000 -0.02349 -0.02361 3.61965 A79 3.38553 0.00008 0.00000 0.01022 0.01030 3.39583 D1 -3.01560 0.00000 0.00000 0.01230 0.01221 -3.00339 D2 0.13518 0.00003 0.00000 0.01296 0.01286 0.14804 D3 -2.82417 0.00003 0.00000 -0.01729 -0.01728 -2.84144 D4 -0.08237 0.00006 0.00000 -0.00359 -0.00350 -0.08588 D5 1.85123 -0.00003 0.00000 -0.01313 -0.01330 1.83793 D6 2.24401 -0.00013 0.00000 -0.01960 -0.01968 2.22433 D7 0.77488 0.00002 0.00000 -0.00739 -0.00728 0.76760 D8 0.32772 0.00004 0.00000 -0.01654 -0.01653 0.31119 D9 3.06952 0.00008 0.00000 -0.00284 -0.00276 3.06676 D10 -1.28007 -0.00001 0.00000 -0.01238 -0.01255 -1.29262 D11 -0.88728 -0.00012 0.00000 -0.01885 -0.01894 -0.90622 D12 -2.35641 0.00004 0.00000 -0.00664 -0.00654 -2.36295 D13 3.02400 -0.00023 0.00000 -0.02512 -0.02505 2.99895 D14 -0.13344 -0.00017 0.00000 -0.01693 -0.01687 -0.15031 D15 0.07756 0.00028 0.00000 0.01460 0.01464 0.09220 D16 2.84569 0.00021 0.00000 0.00731 0.00734 2.85302 D17 -0.77343 -0.00001 0.00000 0.01045 0.01040 -0.76302 D18 -1.83457 0.00007 0.00000 0.00524 0.00539 -1.82919 D19 -2.21118 0.00013 0.00000 -0.00089 -0.00074 -2.21192 D20 -3.08192 0.00034 0.00000 0.02393 0.02392 -3.05800 D21 -0.31379 0.00027 0.00000 0.01664 0.01662 -0.29717 D22 2.35028 0.00005 0.00000 0.01978 0.01969 2.36997 D23 1.28913 0.00013 0.00000 0.01458 0.01467 1.30380 D24 0.91252 0.00019 0.00000 0.00845 0.00854 0.92106 D25 -0.05222 -0.00007 0.00000 0.02875 0.02875 -0.02348 D26 1.99349 -0.00016 0.00000 0.02845 0.02847 2.02196 D27 -2.22254 -0.00022 0.00000 0.02423 0.02425 -2.19829 D28 -2.10286 0.00013 0.00000 0.03336 0.03335 -2.06951 D29 -0.05714 0.00005 0.00000 0.03306 0.03307 -0.02407 D30 2.01002 -0.00002 0.00000 0.02884 0.02885 2.03886 D31 2.11798 0.00019 0.00000 0.03584 0.03584 2.15383 D32 -2.11948 0.00011 0.00000 0.03554 0.03556 -2.08392 D33 -0.05233 0.00004 0.00000 0.03132 0.03134 -0.02099 D34 1.02265 0.00026 0.00000 0.01100 0.01100 1.03366 D35 3.09424 0.00005 0.00000 0.00606 0.00616 3.10040 D36 -1.16604 -0.00002 0.00000 0.00503 0.00521 -1.16083 D37 0.60318 0.00009 0.00000 -0.02171 -0.02175 0.58143 D38 -0.74191 -0.00012 0.00000 -0.03203 -0.03207 -0.77398 D39 -1.16354 0.00000 0.00000 -0.02800 -0.02796 -1.19150 D40 -1.55461 -0.00010 0.00000 -0.03704 -0.03697 -1.59158 D41 -2.93422 -0.00003 0.00000 -0.02792 -0.02791 -2.96214 D42 2.77970 0.00021 0.00000 -0.01700 -0.01698 2.76272 D43 1.43461 0.00000 0.00000 -0.02732 -0.02730 1.40731 D44 1.01298 0.00011 0.00000 -0.02329 -0.02319 0.98979 D45 0.62191 0.00001 0.00000 -0.03232 -0.03220 0.58971 D46 -0.75771 0.00009 0.00000 -0.02321 -0.02314 -0.78085 D47 -1.48003 0.00015 0.00000 -0.01844 -0.01846 -1.49849 D48 -2.82512 -0.00006 0.00000 -0.02876 -0.02878 -2.85390 D49 3.03644 0.00005 0.00000 -0.02473 -0.02467 3.01177 D50 2.64536 -0.00005 0.00000 -0.03377 -0.03367 2.61169 D51 1.26575 0.00003 0.00000 -0.02466 -0.02462 1.24113 D52 -0.52686 0.00004 0.00000 -0.02341 -0.02337 -0.55023 D53 1.24871 -0.00003 0.00000 -0.02817 -0.02818 1.22053 D54 1.66317 -0.00019 0.00000 -0.03730 -0.03734 1.62583 D55 0.83717 -0.00001 0.00000 -0.03127 -0.03122 0.80595 D56 3.01930 -0.00003 0.00000 -0.02860 -0.02862 2.99068 D57 -2.70256 0.00003 0.00000 -0.02725 -0.02720 -2.72976 D58 -0.92699 -0.00003 0.00000 -0.03201 -0.03202 -0.95901 D59 -0.51253 -0.00019 0.00000 -0.04113 -0.04118 -0.55371 D60 -1.33853 -0.00001 0.00000 -0.03511 -0.03506 -1.37358 D61 0.84360 -0.00004 0.00000 -0.03244 -0.03245 0.81115 D62 1.55908 -0.00003 0.00000 -0.02757 -0.02753 1.53154 D63 -2.94854 -0.00010 0.00000 -0.03233 -0.03235 -2.98089 D64 -2.53408 -0.00026 0.00000 -0.04146 -0.04151 -2.57559 D65 2.92311 -0.00008 0.00000 -0.03543 -0.03539 2.88772 D66 -1.17795 -0.00010 0.00000 -0.03276 -0.03278 -1.21073 D67 -1.98832 -0.00014 0.00000 -0.01986 -0.01992 -2.00824 D68 1.86422 -0.00020 0.00000 -0.03709 -0.03681 1.82741 D69 -0.42886 -0.00008 0.00000 -0.00321 -0.00333 -0.43219 D70 -0.69333 -0.00003 0.00000 -0.00281 -0.00292 -0.69626 D71 0.77479 0.00001 0.00000 -0.01039 -0.01036 0.76443 D72 -0.00838 0.00005 0.00000 0.00559 0.00557 -0.00281 D73 -2.90140 -0.00002 0.00000 0.00569 0.00568 -2.89572 D74 2.87528 0.00004 0.00000 0.01172 0.01166 2.88694 D75 -0.01773 -0.00003 0.00000 0.01181 0.01177 -0.00596 D76 -2.80143 0.00002 0.00000 0.00704 0.00696 -2.79447 D77 1.74372 0.00011 0.00000 0.01389 0.01394 1.75766 D78 1.67495 0.00025 0.00000 0.03091 0.03079 1.70574 D79 2.13712 0.00001 0.00000 0.00392 0.00399 2.14111 D80 -0.07463 0.00006 0.00000 0.01207 0.01212 -0.06251 D81 0.59951 0.00000 0.00000 0.00075 0.00070 0.60022 D82 -1.13852 0.00010 0.00000 0.00760 0.00768 -1.13084 D83 -1.20729 0.00023 0.00000 0.02461 0.02453 -1.18276 D84 -0.74512 -0.00001 0.00000 -0.00238 -0.00227 -0.74739 D85 -2.95687 0.00004 0.00000 0.00578 0.00586 -2.95101 D86 -0.60153 -0.00001 0.00000 -0.00097 -0.00096 -0.60249 D87 0.75786 0.00005 0.00000 -0.00266 -0.00274 0.75512 D88 1.12560 0.00003 0.00000 0.00566 0.00554 1.13114 D89 1.15038 0.00009 0.00000 0.02012 0.02017 1.17055 D90 2.94508 0.00008 0.00000 0.00611 0.00605 2.95112 D91 2.79011 -0.00006 0.00000 -0.00092 -0.00088 2.78922 D92 -2.13368 -0.00001 0.00000 -0.00261 -0.00267 -2.13635 D93 -1.76595 -0.00002 0.00000 0.00571 0.00561 -1.76033 D94 -1.74116 0.00004 0.00000 0.02017 0.02024 -1.72092 D95 0.05353 0.00003 0.00000 0.00616 0.00612 0.05965 D96 0.00222 -0.00004 0.00000 -0.00615 -0.00616 -0.00394 D97 -2.73622 0.00008 0.00000 0.00281 0.00277 -2.73344 D98 1.69384 0.00019 0.00000 0.02617 0.02641 1.72025 D99 -2.61912 -0.00006 0.00000 -0.01916 -0.01881 -2.63793 D100 0.92563 0.00005 0.00000 -0.01019 -0.00988 0.91575 D101 -0.92750 0.00017 0.00000 0.01317 0.01376 -0.91374 D102 2.70898 -0.00004 0.00000 0.01056 0.01061 2.71959 D103 -0.02947 0.00008 0.00000 0.01952 0.01955 -0.00992 D104 -1.88259 0.00020 0.00000 0.04288 0.04318 -1.83941 D105 -1.78450 0.00002 0.00000 0.03240 0.03213 -1.75238 D106 1.76024 0.00014 0.00000 0.04137 0.04106 1.80130 D107 -0.09289 0.00025 0.00000 0.06473 0.06470 -0.02819 D108 -3.03433 -0.00007 0.00000 -0.02027 -0.02016 -3.05449 D109 -0.91309 -0.00023 0.00000 -0.02524 -0.02523 -0.93832 D110 -0.40064 0.00004 0.00000 0.00742 0.00757 -0.39307 D111 1.72060 -0.00012 0.00000 0.00246 0.00250 1.72310 D112 -1.13448 -0.00001 0.00000 0.00054 0.00058 -1.13390 D113 0.98677 -0.00017 0.00000 -0.00442 -0.00449 0.98227 D114 2.63096 -0.00001 0.00000 -0.01853 -0.01851 2.61245 D115 0.51055 -0.00009 0.00000 -0.01876 -0.01869 0.49185 D116 -2.17087 -0.00009 0.00000 0.00402 0.00404 -2.16683 D117 -1.58700 -0.00006 0.00000 -0.02830 -0.02825 -1.61525 D118 -0.49349 0.00018 0.00000 0.00232 0.00238 -0.49111 D119 -2.61390 0.00010 0.00000 0.00208 0.00220 -2.61170 D120 0.98787 0.00010 0.00000 0.02487 0.02493 1.01280 D121 1.57173 0.00013 0.00000 -0.00746 -0.00736 1.56438 D122 -0.02876 -0.00001 0.00000 -0.01585 -0.01578 -0.04454 D123 -2.14917 -0.00010 0.00000 -0.01608 -0.01596 -2.16514 D124 1.45260 -0.00009 0.00000 0.00670 0.00677 1.45936 D125 2.03646 -0.00007 0.00000 -0.02562 -0.02552 2.01094 D126 1.12926 0.00000 0.00000 0.00984 0.00976 1.13903 D127 -0.99115 -0.00008 0.00000 0.00960 0.00958 -0.98157 D128 2.61062 -0.00008 0.00000 0.03238 0.03231 2.64293 D129 -3.08869 -0.00005 0.00000 0.00006 0.00002 -3.08867 D130 1.14701 0.00001 0.00000 0.01011 0.01009 1.15709 D131 -0.97341 -0.00008 0.00000 0.00987 0.00991 -0.96350 D132 2.62836 -0.00007 0.00000 0.03266 0.03263 2.66100 D133 -3.07095 -0.00005 0.00000 0.00034 0.00035 -3.07061 D134 -2.59189 0.00029 0.00000 -0.01317 -0.01310 -2.60499 D135 -0.46327 0.00016 0.00000 -0.01605 -0.01611 -0.47938 D136 2.14571 0.00028 0.00000 0.01053 0.01045 2.15616 D137 1.65451 0.00026 0.00000 -0.02129 -0.02128 1.63323 D138 0.06687 -0.00001 0.00000 -0.01609 -0.01611 0.05075 D139 2.19548 -0.00014 0.00000 -0.01897 -0.01912 2.17636 D140 -1.47872 -0.00002 0.00000 0.00761 0.00744 -1.47128 D141 -1.96992 -0.00003 0.00000 -0.02421 -0.02429 -1.99421 D142 -1.16112 0.00002 0.00000 0.00967 0.00978 -1.15135 D143 0.96750 -0.00011 0.00000 0.00680 0.00677 0.97426 D144 -2.70671 0.00001 0.00000 0.03337 0.03333 -2.67338 D145 3.08528 0.00000 0.00000 0.00155 0.00160 3.08688 D146 -1.18067 0.00004 0.00000 0.01084 0.01088 -1.16979 D147 0.94795 -0.00009 0.00000 0.00796 0.00788 0.95582 D148 -2.72626 0.00003 0.00000 0.03453 0.03444 -2.69181 D149 3.06573 0.00002 0.00000 0.00272 0.00271 3.06844 D150 3.09501 0.00036 0.00000 -0.02124 -0.02125 3.07376 D151 0.98475 0.00023 0.00000 -0.02372 -0.02372 0.96103 D152 1.13241 -0.00004 0.00000 -0.00029 -0.00022 1.13219 D153 -0.97785 -0.00017 0.00000 -0.00277 -0.00269 -0.98054 Item Value Threshold Converged? Maximum Force 0.009451 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.080327 0.001800 NO RMS Displacement 0.016660 0.001200 NO Predicted change in Energy=-2.610463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783461 -0.468600 2.817948 2 6 0 1.920641 1.818789 2.922115 3 8 0 1.368447 0.674399 3.497845 4 8 0 1.596025 2.918976 3.244663 5 8 0 1.331610 -1.547957 3.043900 6 6 0 5.679118 1.269491 2.226645 7 6 0 5.580525 -0.284035 2.124713 8 1 0 5.580099 1.731116 1.253373 9 1 0 6.663743 1.532337 2.599067 10 1 0 5.408807 -0.597197 1.103661 11 1 0 6.529213 -0.714158 2.428255 12 6 0 4.237170 -0.248189 4.239292 13 1 0 3.745326 -0.795979 5.018802 14 6 0 4.311629 1.143747 4.318629 15 1 0 3.873850 1.649038 5.156822 16 6 0 2.825657 -0.024609 1.864379 17 1 0 3.108385 -0.645058 1.046098 18 6 0 2.909728 1.341550 1.929140 19 1 0 3.278648 1.996729 1.174877 20 6 0 4.520356 -0.859786 3.045544 21 1 0 4.296320 -1.903280 2.926160 22 6 0 4.672394 1.851793 3.201744 23 1 0 4.562197 2.920086 3.200484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293865 0.000000 3 O 1.393177 1.394995 0.000000 4 O 3.419487 1.191564 2.270247 0.000000 5 O 1.191735 3.420053 2.268543 4.479253 0.000000 6 C 4.306594 3.861548 4.533428 4.519824 5.244687 7 C 3.864238 4.295633 4.532736 5.233527 4.527216 8 H 4.658445 4.022937 4.887977 4.609674 5.657558 9 H 5.279092 4.762712 5.439120 5.293517 6.173955 10 H 4.012288 4.616391 4.865551 5.611120 4.614326 11 H 4.768053 5.281917 5.450286 6.180819 5.299935 12 C 2.844202 3.372485 3.103302 4.242153 3.400093 13 H 2.966454 3.816095 3.181961 4.644131 3.208073 14 C 3.353109 2.850044 3.091326 3.417505 4.213159 15 H 3.784765 2.972836 3.158983 3.233818 4.598717 16 C 1.480741 2.309973 2.297887 3.475898 2.438039 17 H 2.219463 3.316733 3.283201 4.452332 2.821944 18 C 2.309784 1.480557 2.298145 2.438173 3.475974 19 H 3.318601 2.220065 3.285362 2.822370 4.455221 20 C 2.774062 3.734771 3.534520 4.782300 3.262159 21 H 2.895596 4.415616 3.942549 5.535990 2.988247 22 C 3.725246 2.766121 3.519943 3.256496 4.769072 23 H 4.398966 2.875441 3.915556 2.966501 5.515851 6 7 8 9 10 6 C 0.000000 7 C 1.559985 0.000000 8 H 1.081739 2.195465 0.000000 9 H 1.085022 2.167390 1.739163 0.000000 10 H 2.195150 1.081714 2.339400 2.888947 0.000000 11 H 2.167527 1.084966 2.874114 2.256993 1.738832 12 C 2.904018 2.505461 3.825810 3.427662 3.365520 13 H 3.975156 3.464938 4.891938 4.448970 4.258523 14 C 2.502446 2.908939 3.368948 2.939445 3.817159 15 H 3.462511 3.980351 4.260861 3.786718 4.881575 16 C 3.154072 2.779276 3.323079 4.206513 2.753037 17 H 3.415825 2.721255 3.434900 4.448970 2.301640 18 C 2.786256 3.132720 2.781961 3.818093 3.268876 19 H 2.719806 3.376790 2.318057 3.701735 3.357246 20 C 2.558739 1.517688 3.323808 3.242792 2.151559 21 H 3.530995 2.216631 4.201802 4.185110 2.502994 22 C 1.517691 2.558604 2.152822 2.104933 3.307840 23 H 2.218184 3.529967 2.498203 2.589217 4.181470 11 12 13 14 15 11 H 0.000000 12 C 2.958116 0.000000 13 H 3.803638 1.072204 0.000000 14 C 3.455866 1.396182 2.138570 0.000000 15 H 4.481152 2.138534 2.452280 1.072164 0.000000 16 C 3.809168 2.771745 3.375083 3.097824 3.839268 17 H 3.690149 3.410007 4.026270 3.918811 4.769367 18 C 4.192341 3.102608 3.848801 2.777429 3.382604 19 H 4.414299 3.917787 4.774177 3.417280 4.041168 20 C 2.106599 1.370869 2.120965 2.382951 3.342104 21 H 2.578319 2.113562 2.430815 3.350161 4.215839 22 C 3.260394 2.382404 3.342432 1.370734 2.121582 23 H 4.203953 3.350035 4.216954 2.113862 2.432415 16 17 18 19 20 16 C 0.000000 17 H 1.065118 0.000000 18 C 1.370275 2.183080 0.000000 19 H 2.183213 2.650398 1.065023 0.000000 20 C 2.228155 2.457143 2.947263 3.633305 0.000000 21 H 2.611443 2.555180 3.666825 4.394623 1.073930 22 C 2.952942 3.650644 2.233128 2.464087 2.720325 23 H 3.670419 4.411939 2.615100 2.569664 3.783278 21 22 23 21 H 0.000000 22 C 3.783906 0.000000 23 H 4.838471 1.073963 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 -1.456372 -1.144944 -0.220288 2 6 0 -1.454732 1.148919 -0.222371 3 8 0 -2.000555 0.001795 0.353991 4 8 0 -1.869971 2.241742 0.008151 5 8 0 -1.869994 -2.237506 0.015210 6 6 0 2.379620 0.791358 -0.507768 7 6 0 2.376334 -0.768333 -0.537882 8 1 0 2.356620 1.200668 -1.508815 9 1 0 3.304915 1.129009 -0.052694 10 1 0 2.328012 -1.138135 -1.553272 11 1 0 3.310564 -1.127011 -0.118697 12 6 0 0.822166 -0.714004 1.426538 13 1 0 0.282966 -1.253194 2.180301 14 6 0 0.812563 0.682077 1.440213 15 1 0 0.263984 1.198909 2.202762 16 6 0 -0.346998 -0.684762 -1.086381 17 1 0 0.051768 -1.324679 -1.838689 18 6 0 -0.344157 0.685509 -1.084881 19 1 0 0.064538 1.325679 -1.831490 20 6 0 1.259620 -1.362484 0.300754 21 1 0 1.105924 -2.421821 0.214108 22 6 0 1.247681 1.357661 0.329730 23 1 0 1.080514 2.416349 0.261689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368446 0.8949826 0.6725510 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7214651717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610357343 A.U. after 13 cycles Convg = 0.4654D-08 -V/T = 2.0019 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 -0.000057163 -0.000224342 -0.000019131 2 6 -0.000020828 -0.000552928 -0.000204960 3 8 -0.000125233 0.000712374 0.000095193 4 8 0.000023532 0.000167106 0.000243846 5 8 0.000010330 -0.000149224 -0.000057963 6 6 -0.000023763 0.000109851 0.000072944 7 6 0.000068133 -0.000067150 -0.000152546 8 1 -0.000116723 -0.000111646 0.000028179 9 1 -0.000014808 0.000096863 -0.000057006 10 1 0.000062818 -0.000001643 -0.000004388 11 1 -0.000032508 -0.000042912 0.000011249 12 6 -0.000049461 0.000144468 0.000161732 13 1 -0.000004938 0.000009984 -0.000004915 14 6 0.000016812 -0.000018023 -0.000015163 15 1 -0.000024787 -0.000010497 0.000004237 16 6 0.000210261 -0.000016048 -0.000188491 17 1 0.000107465 -0.000001758 0.000034028 18 6 0.000097362 0.000086846 0.000223765 19 1 -0.000121281 0.000012824 -0.000101111 20 6 -0.000003065 0.000037179 -0.000090372 21 1 -0.000051738 -0.000085114 0.000010289 22 6 0.000032038 -0.000118830 0.000037577 23 1 0.000017547 0.000022618 -0.000026993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712374 RMS 0.000143402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000428478 RMS 0.000047433 Search for a saddle point. Step number 62 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 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 52 56 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02737 0.00019 0.00306 0.00599 0.00786 Eigenvalues --- 0.00861 0.00940 0.01072 0.01080 0.01237 Eigenvalues --- 0.01353 0.01527 0.01574 0.02129 0.02196 Eigenvalues --- 0.02330 0.02430 0.02614 0.02957 0.02984 Eigenvalues --- 0.03211 0.03364 0.03416 0.03793 0.03947 Eigenvalues --- 0.04097 0.04422 0.04743 0.05591 0.06054 Eigenvalues --- 0.07160 0.08458 0.09659 0.09999 0.11731 Eigenvalues --- 0.12260 0.13341 0.14142 0.14698 0.17663 Eigenvalues --- 0.19488 0.20218 0.23551 0.25403 0.25866 Eigenvalues --- 0.27288 0.28021 0.28339 0.28862 0.30495 Eigenvalues --- 0.30588 0.31333 0.33714 0.37505 0.38640 Eigenvalues --- 0.39634 0.40428 0.40509 0.40634 0.40831 Eigenvalues --- 0.53066 0.88048 0.90503 Eigenvectors required to have negative eigenvalues: R28 R22 R23 R27 R29 1 0.34271 0.33986 0.24999 0.23948 0.23599 R24 R25 R30 D91 D76 1 0.22430 0.19132 0.18311 0.11964 -0.11712 RFO step: Lambda0=1.365868604D-07 Lambda=-4.99913842D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02430716 RMS(Int)= 0.00042720 Iteration 2 RMS(Cart)= 0.00043920 RMS(Int)= 0.00019317 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00019317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63272 0.00043 0.00000 -0.00138 -0.00130 2.63142 R2 2.25205 0.00012 0.00000 -0.00197 -0.00197 2.25008 R3 2.79820 0.00016 0.00000 -0.00159 -0.00163 2.79656 R4 2.63616 -0.00028 0.00000 -0.00053 -0.00044 2.63572 R5 2.25173 0.00021 0.00000 -0.00226 -0.00226 2.24947 R6 2.79785 -0.00003 0.00000 0.00352 0.00351 2.80135 R7 2.94795 0.00008 0.00000 0.00054 0.00116 2.94911 R8 2.04419 -0.00004 0.00000 -0.00005 0.00062 2.04481 R9 2.05039 -0.00001 0.00000 -0.00016 -0.00016 2.05024 R10 2.86802 -0.00004 0.00000 0.00085 0.00103 2.86905 R11 2.04414 -0.00001 0.00000 -0.00015 -0.00015 2.04399 R12 2.05029 -0.00001 0.00000 0.00009 0.00009 2.05038 R13 2.86801 0.00009 0.00000 -0.00039 0.00005 2.86807 R14 6.27971 -0.00006 0.00000 -0.15538 -0.15615 6.12355 R15 2.02617 -0.00001 0.00000 -0.00006 -0.00006 2.02612 R16 2.63840 -0.00007 0.00000 -0.00013 0.00000 2.63840 R17 2.59057 0.00016 0.00000 -0.00293 -0.00287 2.58770 R18 2.02610 0.00001 0.00000 0.00005 0.00005 2.02615 R19 2.59031 0.00000 0.00000 0.00119 0.00125 2.59156 R20 2.01278 0.00000 0.00000 0.00100 0.00102 2.01381 R21 2.58944 0.00002 0.00000 0.00119 0.00163 2.59107 R22 4.21060 -0.00002 0.00000 0.01590 0.01584 4.22644 R23 4.93491 0.00001 0.00000 0.01843 0.01844 4.95336 R24 5.58025 0.00001 0.00000 -0.02187 -0.02213 5.55812 R25 4.64333 -0.00003 0.00000 0.02017 0.02051 4.66384 R26 2.01260 0.00002 0.00000 -0.00001 0.00010 2.01270 R27 5.56952 -0.00001 0.00000 0.01959 0.01892 5.58844 R28 4.22000 -0.00002 0.00000 -0.02157 -0.02167 4.19833 R29 4.94182 -0.00001 0.00000 -0.02072 -0.02065 4.92118 R30 4.65645 0.00002 0.00000 -0.02819 -0.02806 4.62839 R31 2.02943 0.00007 0.00000 0.00032 0.00055 2.02998 R32 2.02950 0.00001 0.00000 0.00012 0.00025 2.02975 A1 2.13837 0.00016 0.00000 -0.00130 -0.00126 2.13711 A2 1.85245 -0.00008 0.00000 0.00020 0.00013 1.85258 A3 2.29232 -0.00008 0.00000 0.00110 0.00114 2.29345 A4 2.13873 -0.00017 0.00000 0.00064 0.00066 2.13938 A5 1.85126 0.00017 0.00000 0.00006 0.00003 1.85129 A6 2.29316 0.00001 0.00000 -0.00071 -0.00069 2.29247 A7 1.93233 -0.00007 0.00000 0.00104 0.00118 1.93351 A8 1.93949 -0.00004 0.00000 -0.00133 -0.00096 1.93853 A9 1.89761 0.00002 0.00000 0.00115 0.00142 1.89903 A10 1.96291 0.00004 0.00000 -0.00019 -0.00098 1.96193 A11 1.86347 0.00000 0.00000 -0.00110 -0.00137 1.86210 A12 1.93223 0.00001 0.00000 -0.00222 -0.00198 1.93025 A13 1.86343 -0.00003 0.00000 0.00393 0.00413 1.86757 A14 1.93908 0.00001 0.00000 -0.00077 -0.00061 1.93847 A15 1.89785 0.00005 0.00000 0.00007 0.00027 1.89812 A16 1.96307 -0.00007 0.00000 0.00063 0.00006 1.96313 A17 1.86306 -0.00002 0.00000 0.00126 0.00116 1.86421 A18 1.93049 0.00004 0.00000 0.00186 0.00207 1.93256 A19 1.86571 -0.00001 0.00000 -0.00315 -0.00301 1.86270 A20 1.25031 0.00002 0.00000 0.04145 0.04134 1.29165 A21 2.08576 0.00000 0.00000 -0.00016 -0.00012 2.08564 A22 2.09429 0.00002 0.00000 0.00208 0.00212 2.09641 A23 2.07516 -0.00002 0.00000 -0.00029 -0.00039 2.07477 A24 2.08575 -0.00002 0.00000 0.00046 0.00049 2.08624 A25 2.07454 0.00002 0.00000 0.00081 0.00071 2.07525 A26 2.09558 0.00000 0.00000 -0.00194 -0.00188 2.09370 A27 2.10239 0.00002 0.00000 0.00239 0.00245 2.10483 A28 1.88777 -0.00003 0.00000 0.00130 0.00134 1.88910 A29 1.65244 0.00002 0.00000 -0.01434 -0.01414 1.63830 A30 1.48954 0.00001 0.00000 -0.02417 -0.02392 1.46562 A31 1.91670 0.00000 0.00000 0.01844 0.01846 1.93516 A32 1.51726 0.00000 0.00000 -0.03639 -0.03662 1.48064 A33 0.96560 0.00000 0.00000 0.01978 0.02022 0.98582 A34 1.22927 0.00000 0.00000 0.01802 0.01797 1.24724 A35 1.55885 0.00002 0.00000 0.01439 0.01438 1.57323 A36 0.69065 0.00000 0.00000 0.01408 0.01419 0.70484 A37 2.21529 0.00001 0.00000 -0.00049 -0.00057 2.21472 A38 1.31172 -0.00001 0.00000 0.01485 0.01511 1.32684 A39 2.15566 -0.00001 0.00000 -0.02239 -0.02247 2.13318 A40 2.29625 0.00001 0.00000 0.00011 -0.00063 2.29562 A41 1.07292 0.00000 0.00000 0.00262 0.00261 1.07553 A42 1.49151 0.00002 0.00000 0.00085 0.00090 1.49241 A43 1.88818 0.00001 0.00000 -0.00196 -0.00204 1.88614 A44 2.10377 0.00000 0.00000 -0.00071 -0.00063 2.10315 A45 1.93027 0.00000 0.00000 -0.01684 -0.01682 1.91346 A46 1.64231 -0.00001 0.00000 0.01675 0.01695 1.65926 A47 1.47215 -0.00001 0.00000 0.02542 0.02565 1.49780 A48 2.21569 -0.00002 0.00000 -0.00072 -0.00076 2.21493 A49 2.29636 0.00001 0.00000 0.00109 0.00059 2.29694 A50 2.13939 0.00001 0.00000 0.02035 0.02019 2.15958 A51 1.32233 0.00001 0.00000 -0.01550 -0.01535 1.30697 A52 1.07406 0.00000 0.00000 -0.00171 -0.00165 1.07241 A53 1.49209 0.00001 0.00000 0.00022 0.00031 1.49240 A54 2.09832 0.00001 0.00000 -0.00555 -0.00575 2.09256 A55 1.63832 0.00001 0.00000 0.00278 0.00264 1.64095 A56 1.44501 -0.00001 0.00000 -0.00783 -0.00775 1.43726 A57 1.43898 0.00002 0.00000 0.01522 0.01489 1.45388 A58 2.03408 -0.00001 0.00000 0.00363 0.00393 2.03801 A59 1.70851 -0.00001 0.00000 0.00068 0.00073 1.70924 A60 2.15424 0.00000 0.00000 0.00058 0.00031 2.15455 A61 1.45427 -0.00002 0.00000 -0.01114 -0.01100 1.44327 A62 2.07968 0.00001 0.00000 -0.00032 -0.00038 2.07930 A63 0.81270 0.00001 0.00000 -0.00303 -0.00287 0.80983 A64 1.44504 0.00000 0.00000 0.01453 0.01462 1.45966 A65 2.17685 0.00000 0.00000 -0.00030 -0.00041 2.17644 A66 2.09428 0.00003 0.00000 0.00613 0.00613 2.10041 A67 1.45056 0.00000 0.00000 -0.01624 -0.01644 1.43413 A68 1.64063 0.00000 0.00000 -0.00419 -0.00433 1.63630 A69 1.43969 -0.00001 0.00000 0.00464 0.00462 1.44431 A70 2.03640 -0.00002 0.00000 -0.00304 -0.00295 2.03345 A71 1.44667 0.00001 0.00000 0.01099 0.01108 1.45775 A72 1.70981 0.00001 0.00000 0.00013 0.00012 1.70994 A73 2.15525 0.00001 0.00000 0.00181 0.00158 2.15683 A74 2.08033 -0.00001 0.00000 -0.00120 -0.00127 2.07906 A75 0.81084 0.00000 0.00000 0.00405 0.00420 0.81504 A76 2.17412 0.00000 0.00000 0.00279 0.00273 2.17684 A77 1.45301 -0.00001 0.00000 -0.01249 -0.01238 1.44063 A78 3.61965 0.00002 0.00000 -0.03399 -0.03417 3.58547 A79 3.39583 -0.00002 0.00000 -0.00290 -0.00287 3.39296 D1 -3.00339 -0.00002 0.00000 -0.00103 -0.00119 -3.00458 D2 0.14804 -0.00002 0.00000 -0.00139 -0.00152 0.14652 D3 -2.84144 0.00000 0.00000 -0.01108 -0.01104 -2.85248 D4 -0.08588 0.00000 0.00000 -0.00372 -0.00358 -0.08946 D5 1.83793 0.00000 0.00000 -0.00630 -0.00660 1.83133 D6 2.22433 0.00001 0.00000 -0.01229 -0.01260 2.21173 D7 0.76760 -0.00001 0.00000 -0.00193 -0.00180 0.76580 D8 0.31119 -0.00001 0.00000 -0.01146 -0.01139 0.29980 D9 3.06676 -0.00001 0.00000 -0.00410 -0.00394 3.06282 D10 -1.29262 -0.00001 0.00000 -0.00668 -0.00695 -1.29957 D11 -0.90622 0.00001 0.00000 -0.01267 -0.01295 -0.91917 D12 -2.36295 -0.00002 0.00000 -0.00232 -0.00216 -2.36511 D13 2.99895 0.00005 0.00000 0.00690 0.00701 3.00595 D14 -0.15031 0.00002 0.00000 0.00563 0.00571 -0.14460 D15 0.09220 -0.00002 0.00000 -0.00805 -0.00804 0.08416 D16 2.85302 -0.00002 0.00000 -0.01631 -0.01632 2.83670 D17 -0.76302 -0.00002 0.00000 -0.00524 -0.00542 -0.76844 D18 -1.82919 -0.00002 0.00000 -0.01204 -0.01182 -1.84101 D19 -2.21192 -0.00002 0.00000 -0.01786 -0.01764 -2.22956 D20 -3.05800 -0.00005 0.00000 -0.00947 -0.00949 -3.06749 D21 -0.29717 -0.00006 0.00000 -0.01773 -0.01777 -0.31495 D22 2.36997 -0.00005 0.00000 -0.00666 -0.00687 2.36309 D23 1.30380 -0.00005 0.00000 -0.01346 -0.01327 1.29052 D24 0.92106 -0.00006 0.00000 -0.01928 -0.01909 0.90197 D25 -0.02348 0.00002 0.00000 0.06858 0.06854 0.04506 D26 2.02196 0.00002 0.00000 0.06971 0.06976 2.09172 D27 -2.19829 0.00000 0.00000 0.06624 0.06623 -2.13206 D28 -2.06951 0.00002 0.00000 0.07000 0.06990 -1.99961 D29 -0.02407 0.00003 0.00000 0.07113 0.07112 0.04705 D30 2.03886 0.00001 0.00000 0.06765 0.06759 2.10646 D31 2.15383 0.00002 0.00000 0.06449 0.06444 2.21827 D32 -2.08392 0.00003 0.00000 0.06562 0.06566 -2.01826 D33 -0.02099 0.00001 0.00000 0.06214 0.06214 0.04115 D34 1.03366 0.00002 0.00000 0.00504 0.00472 1.03837 D35 3.10040 0.00003 0.00000 0.00503 0.00508 3.10547 D36 -1.16083 0.00000 0.00000 0.00793 0.00819 -1.15265 D37 0.58143 0.00000 0.00000 -0.04682 -0.04684 0.53459 D38 -0.77398 0.00000 0.00000 -0.04824 -0.04814 -0.82212 D39 -1.19150 -0.00001 0.00000 -0.04561 -0.04551 -1.23701 D40 -1.59158 -0.00001 0.00000 -0.05323 -0.05306 -1.64463 D41 -2.96214 0.00000 0.00000 -0.04216 -0.04209 -3.00423 D42 2.76272 -0.00002 0.00000 -0.05042 -0.05036 2.71236 D43 1.40731 -0.00002 0.00000 -0.05183 -0.05166 1.35565 D44 0.98979 -0.00003 0.00000 -0.04920 -0.04903 0.94076 D45 0.58971 -0.00003 0.00000 -0.05682 -0.05657 0.53314 D46 -0.78085 -0.00002 0.00000 -0.04576 -0.04561 -0.82646 D47 -1.49849 -0.00003 0.00000 -0.05065 -0.05068 -1.54916 D48 -2.85390 -0.00003 0.00000 -0.05207 -0.05198 -2.90587 D49 3.01177 -0.00004 0.00000 -0.04944 -0.04935 2.96242 D50 2.61169 -0.00004 0.00000 -0.05706 -0.05689 2.55480 D51 1.24113 -0.00003 0.00000 -0.04599 -0.04593 1.19521 D52 -0.55023 0.00000 0.00000 -0.04618 -0.04612 -0.59635 D53 1.22053 0.00000 0.00000 -0.04473 -0.04475 1.17577 D54 1.62583 0.00000 0.00000 -0.05174 -0.05188 1.57395 D55 0.80595 -0.00001 0.00000 -0.04843 -0.04844 0.75751 D56 2.99068 -0.00001 0.00000 -0.04020 -0.04026 2.95043 D57 -2.72976 0.00001 0.00000 -0.04707 -0.04695 -2.77672 D58 -0.95901 0.00000 0.00000 -0.04562 -0.04559 -1.00459 D59 -0.55371 0.00000 0.00000 -0.05263 -0.05271 -0.60642 D60 -1.37358 -0.00001 0.00000 -0.04931 -0.04927 -1.42285 D61 0.81115 0.00000 0.00000 -0.04109 -0.04109 0.77006 D62 1.53154 0.00002 0.00000 -0.04775 -0.04770 1.48384 D63 -2.98089 0.00001 0.00000 -0.04630 -0.04633 -3.02722 D64 -2.57559 0.00001 0.00000 -0.05331 -0.05345 -2.62904 D65 2.88772 0.00000 0.00000 -0.05000 -0.05002 2.83771 D66 -1.21073 0.00000 0.00000 -0.04177 -0.04183 -1.25256 D67 -2.00824 0.00000 0.00000 -0.01441 -0.01425 -2.02249 D68 1.82741 -0.00002 0.00000 -0.03726 -0.03678 1.79063 D69 -0.43219 -0.00001 0.00000 0.00069 0.00043 -0.43176 D70 -0.69626 -0.00001 0.00000 -0.00035 -0.00064 -0.69690 D71 0.76443 -0.00001 0.00000 -0.01480 -0.01459 0.74985 D72 -0.00281 0.00000 0.00000 0.00635 0.00634 0.00352 D73 -2.89572 0.00001 0.00000 0.00962 0.00961 -2.88611 D74 2.88694 0.00000 0.00000 0.01391 0.01385 2.90079 D75 -0.00596 0.00001 0.00000 0.01718 0.01712 0.01116 D76 -2.79447 0.00000 0.00000 0.01084 0.01068 -2.78379 D77 1.75766 -0.00001 0.00000 0.00845 0.00848 1.76614 D78 1.70574 0.00000 0.00000 0.02588 0.02588 1.73162 D79 2.14111 -0.00001 0.00000 -0.00164 -0.00158 2.13953 D80 -0.06251 0.00001 0.00000 0.00555 0.00560 -0.05691 D81 0.60022 0.00000 0.00000 0.00358 0.00345 0.60366 D82 -1.13084 0.00000 0.00000 0.00118 0.00125 -1.12959 D83 -1.18276 0.00001 0.00000 0.01861 0.01865 -1.16411 D84 -0.74739 0.00000 0.00000 -0.00890 -0.00881 -0.75619 D85 -2.95101 0.00001 0.00000 -0.00171 -0.00163 -2.95264 D86 -0.60249 -0.00001 0.00000 0.00392 0.00401 -0.59848 D87 0.75512 -0.00001 0.00000 -0.01004 -0.01010 0.74502 D88 1.13114 0.00000 0.00000 0.00051 0.00042 1.13157 D89 1.17055 0.00001 0.00000 0.01660 0.01657 1.18712 D90 2.95112 0.00000 0.00000 -0.00050 -0.00054 2.95058 D91 2.78922 0.00000 0.00000 0.00685 0.00695 2.79618 D92 -2.13635 0.00000 0.00000 -0.00711 -0.00716 -2.14351 D93 -1.76033 0.00001 0.00000 0.00344 0.00337 -1.75697 D94 -1.72092 0.00002 0.00000 0.01953 0.01951 -1.70141 D95 0.05965 0.00001 0.00000 0.00243 0.00240 0.06205 D96 -0.00394 0.00003 0.00000 0.00715 0.00706 0.00312 D97 -2.73344 0.00003 0.00000 0.01613 0.01602 -2.71743 D98 1.72025 0.00003 0.00000 0.04182 0.04188 1.76213 D99 -2.63793 0.00001 0.00000 -0.02358 -0.02322 -2.66115 D100 0.91575 0.00001 0.00000 -0.01461 -0.01427 0.90148 D101 -0.91374 0.00001 0.00000 0.01108 0.01159 -0.90215 D102 2.71959 0.00003 0.00000 0.01598 0.01602 2.73561 D103 -0.00992 0.00004 0.00000 0.02496 0.02498 0.01506 D104 -1.83941 0.00003 0.00000 0.05065 0.05084 -1.78857 D105 -1.75238 0.00003 0.00000 0.04028 0.04003 -1.71235 D106 1.80130 0.00003 0.00000 0.04925 0.04898 1.85029 D107 -0.02819 0.00003 0.00000 0.07494 0.07485 0.04666 D108 -3.05449 -0.00001 0.00000 -0.02616 -0.02585 -3.08035 D109 -0.93832 0.00000 0.00000 -0.03116 -0.03108 -0.96941 D110 -0.39307 -0.00003 0.00000 0.01123 0.01148 -0.38159 D111 1.72310 -0.00002 0.00000 0.00623 0.00625 1.72935 D112 -1.13390 -0.00003 0.00000 0.00251 0.00273 -1.13117 D113 0.98227 -0.00002 0.00000 -0.00249 -0.00250 0.97978 D114 2.61245 0.00004 0.00000 -0.00853 -0.00853 2.60391 D115 0.49185 0.00001 0.00000 -0.01604 -0.01598 0.47588 D116 -2.16683 0.00003 0.00000 0.01298 0.01298 -2.15386 D117 -1.61525 0.00002 0.00000 -0.02327 -0.02328 -1.63853 D118 -0.49111 0.00001 0.00000 0.00002 0.00031 -0.49079 D119 -2.61170 -0.00002 0.00000 -0.00749 -0.00713 -2.61883 D120 1.01280 0.00000 0.00000 0.02153 0.02182 1.03462 D121 1.56438 -0.00002 0.00000 -0.01472 -0.01443 1.54995 D122 -0.04454 0.00002 0.00000 -0.00754 -0.00741 -0.05195 D123 -2.16514 -0.00001 0.00000 -0.01504 -0.01485 -2.17999 D124 1.45936 0.00001 0.00000 0.01398 0.01410 1.47346 D125 2.01094 -0.00001 0.00000 -0.02228 -0.02216 1.98879 D126 1.13903 0.00001 0.00000 0.01848 0.01837 1.15740 D127 -0.98157 -0.00001 0.00000 0.01097 0.01093 -0.97064 D128 2.64293 0.00000 0.00000 0.03999 0.03988 2.68281 D129 -3.08867 -0.00001 0.00000 0.00373 0.00362 -3.08505 D130 1.15709 0.00002 0.00000 0.01926 0.01918 1.17627 D131 -0.96350 -0.00001 0.00000 0.01175 0.01173 -0.95177 D132 2.66100 0.00001 0.00000 0.04077 0.04069 2.70169 D133 -3.07061 0.00000 0.00000 0.00452 0.00443 -3.06618 D134 -2.60499 -0.00001 0.00000 -0.01316 -0.01297 -2.61796 D135 -0.47938 0.00000 0.00000 -0.01969 -0.01975 -0.49913 D136 2.15616 0.00002 0.00000 0.01171 0.01159 2.16775 D137 1.63323 -0.00001 0.00000 -0.02840 -0.02840 1.60483 D138 0.05075 0.00000 0.00000 -0.00886 -0.00879 0.04197 D139 2.17636 0.00001 0.00000 -0.01539 -0.01557 2.16080 D140 -1.47128 0.00003 0.00000 0.01602 0.01577 -1.45550 D141 -1.99421 0.00000 0.00000 -0.02410 -0.02422 -2.01843 D142 -1.15135 -0.00002 0.00000 0.01646 0.01673 -1.13462 D143 0.97426 -0.00001 0.00000 0.00992 0.00994 0.98421 D144 -2.67338 0.00001 0.00000 0.04133 0.04128 -2.63209 D145 3.08688 -0.00002 0.00000 0.00122 0.00129 3.08817 D146 -1.16979 -0.00002 0.00000 0.01649 0.01673 -1.15305 D147 0.95582 -0.00001 0.00000 0.00996 0.00995 0.96578 D148 -2.69181 0.00001 0.00000 0.04136 0.04129 -2.65052 D149 3.06844 -0.00001 0.00000 0.00125 0.00130 3.06974 D150 3.07376 0.00001 0.00000 -0.02455 -0.02461 3.04915 D151 0.96103 -0.00002 0.00000 -0.02999 -0.03001 0.93102 D152 1.13219 0.00001 0.00000 0.00378 0.00375 1.13594 D153 -0.98054 -0.00002 0.00000 -0.00165 -0.00165 -0.98219 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.133160 0.001800 NO RMS Displacement 0.024283 0.001200 NO Predicted change in Energy=-2.903114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787573 -0.474710 2.786952 2 6 0 1.914036 1.809995 2.950495 3 8 0 1.363218 0.648632 3.491971 4 8 0 1.587651 2.899031 3.303275 5 8 0 1.338820 -1.559842 2.984078 6 6 0 5.666005 1.257641 2.201798 7 6 0 5.590521 -0.300187 2.147554 8 1 0 5.523526 1.688450 1.219467 9 1 0 6.658816 1.548533 2.528602 10 1 0 5.455476 -0.647773 1.132233 11 1 0 6.533961 -0.707488 2.495814 12 6 0 4.228101 -0.240668 4.242918 13 1 0 3.728981 -0.778161 5.024927 14 6 0 4.321587 1.150451 4.316171 15 1 0 3.896202 1.665300 5.154962 16 6 0 2.832729 -0.002889 1.851500 17 1 0 3.132227 -0.604579 1.024516 18 6 0 2.908146 1.362921 1.945797 19 1 0 3.265960 2.036564 1.202451 20 6 0 4.511096 -0.860821 3.055296 21 1 0 4.274536 -1.902277 2.939721 22 6 0 4.680762 1.850703 3.193067 23 1 0 4.583420 2.920376 3.190593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294039 0.000000 3 O 1.392489 1.394763 0.000000 4 O 3.418871 1.190369 2.269421 0.000000 5 O 1.190693 3.418743 2.266254 4.477203 0.000000 6 C 4.287853 3.865607 4.533147 4.532150 5.222519 7 C 3.860272 4.314409 4.536277 5.252967 4.512589 8 H 4.592779 4.004953 4.853212 4.615071 5.583638 9 H 5.281029 4.770670 5.457221 5.304779 6.178334 10 H 4.027599 4.678514 4.898531 5.679200 4.605220 11 H 4.761002 5.280924 5.437644 6.174541 5.287191 12 C 2.851454 3.351190 3.092302 4.208636 3.416555 13 H 2.978200 3.780984 3.159513 4.590329 3.238666 14 C 3.376520 2.845412 3.111764 3.399691 4.244651 15 H 3.825367 2.968096 3.196117 3.206282 4.653438 16 C 1.479877 2.310484 2.296756 3.475487 2.436924 17 H 2.220617 3.320173 3.284549 4.455753 2.822891 18 C 2.310868 1.482412 2.299492 2.438459 3.476112 19 H 3.317042 2.221416 3.284614 2.823833 4.452213 20 C 2.763814 3.726790 3.518276 4.769120 3.249159 21 H 2.871632 4.399209 3.909972 5.513989 2.955952 22 C 3.734035 2.777637 3.541245 3.267793 4.779547 23 H 4.416593 2.901069 3.952386 2.997964 5.535560 6 7 8 9 10 6 C 0.000000 7 C 1.560599 0.000000 8 H 1.082067 2.195566 0.000000 9 H 1.084939 2.168921 1.738474 0.000000 10 H 2.195198 1.081634 2.338841 2.867340 0.000000 11 H 2.168300 1.085014 2.896646 2.259712 1.739554 12 C 2.911816 2.500056 3.813250 3.471095 3.368761 13 H 3.983292 3.460211 4.877098 4.497675 4.260382 14 C 2.507892 2.901283 3.365067 2.969261 3.828417 15 H 3.466925 3.972199 4.258737 3.813586 4.895303 16 C 3.120753 2.789526 3.240445 4.183817 2.794999 17 H 3.357661 2.719757 3.318780 4.397158 2.326146 18 C 2.771716 3.162558 2.733814 3.800216 3.345694 19 H 2.713970 3.428879 2.284311 3.675367 3.464762 20 C 2.559327 1.517717 3.300616 3.270336 2.153001 21 H 3.530694 2.219468 4.172837 4.214487 2.497081 22 C 1.518237 2.558728 2.152133 2.108440 3.330106 23 H 2.216843 3.531885 2.507345 2.574384 4.210584 11 12 13 14 15 11 H 0.000000 12 C 2.930407 0.000000 13 H 3.777475 1.072174 0.000000 14 C 3.414709 1.396179 2.138472 0.000000 15 H 4.433843 2.138854 2.452626 1.072191 0.000000 16 C 3.822397 2.778936 3.387470 3.101854 3.850545 17 H 3.707708 3.419281 4.048398 3.915316 4.774578 18 C 4.211371 3.096861 3.839146 2.767966 3.371414 19 H 4.458973 3.918666 4.769527 3.405113 4.019625 20 C 2.104404 1.369351 2.120844 2.381372 3.341853 21 H 2.594143 2.112208 2.430915 3.349026 4.216401 22 C 3.234942 2.383468 3.342532 1.371394 2.121071 23 H 4.177167 3.350498 4.215924 2.113792 2.430273 16 17 18 19 20 16 C 0.000000 17 H 1.065660 0.000000 18 C 1.371137 2.184039 0.000000 19 H 2.183649 2.650506 1.065077 0.000000 20 C 2.236535 2.467996 2.957274 3.657628 0.000000 21 H 2.621203 2.580096 3.676469 4.421516 1.074220 22 C 2.941230 3.623394 2.221662 2.449237 2.720318 23 H 3.661088 4.384422 2.604175 2.543528 3.784308 21 22 23 21 H 0.000000 22 C 3.783393 0.000000 23 H 4.839041 1.074095 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 -1.448084 -1.154035 -0.226242 2 6 0 -1.464055 1.139930 -0.216956 3 8 0 -2.003416 -0.014559 0.350149 4 8 0 -1.883975 2.227836 0.022015 5 8 0 -1.854812 -2.249235 0.003669 6 6 0 2.369561 0.771305 -0.549244 7 6 0 2.385232 -0.788363 -0.497677 8 1 0 2.305585 1.126171 -1.569463 9 1 0 3.306113 1.143950 -0.147872 10 1 0 2.374534 -1.210419 -1.493511 11 1 0 3.308663 -1.112648 -0.029308 12 6 0 0.813276 -0.673608 1.442959 13 1 0 0.266452 -1.187603 2.208694 14 6 0 0.822632 0.722413 1.424114 15 1 0 0.285741 1.264746 2.177251 16 6 0 -0.339570 -0.681996 -1.085551 17 1 0 0.075818 -1.317786 -1.833117 18 6 0 -0.348943 0.689108 -1.083462 19 1 0 0.046125 1.332554 -1.834653 20 6 0 1.250381 -1.352806 0.337178 21 1 0 1.084186 -2.412242 0.274549 22 6 0 1.256665 1.367166 0.294233 23 1 0 1.101834 2.426262 0.204664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2373128 0.8949230 0.6726085 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7830386172 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610321492 A.U. after 12 cycles Convg = 0.9076D-08 -V/T = 2.0019 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 0.000810356 0.001195960 -0.000633801 2 6 0.000718638 -0.002560591 -0.001159619 3 8 -0.000112283 0.001800839 0.000583028 4 8 -0.000616625 0.001952409 0.000758640 5 8 -0.000742498 -0.002386336 0.000185787 6 6 0.000040463 -0.000127369 -0.000150374 7 6 -0.000085530 0.000202726 -0.000032854 8 1 0.000117281 -0.000053476 0.000244443 9 1 -0.000039781 -0.000115138 0.000164857 10 1 -0.000096329 0.000076543 -0.000005718 11 1 0.000008800 -0.000055308 -0.000089218 12 6 -0.000129825 0.000890441 0.001316542 13 1 -0.000166356 0.000052016 -0.000067177 14 6 0.000214631 -0.000198323 0.000037800 15 1 -0.000020182 -0.000010957 0.000008041 16 6 0.000744717 0.000050474 -0.000517318 17 1 -0.000325503 0.000244916 0.000304711 18 6 -0.000352705 -0.000900154 0.000495592 19 1 -0.000101122 0.000058448 0.000000643 20 6 0.000248006 -0.000431449 -0.001014661 21 1 0.000025116 0.000220307 -0.000280253 22 6 -0.000262834 0.000072191 -0.000242141 23 1 0.000123565 0.000021830 0.000093049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002560591 RMS 0.000684082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002485370 RMS 0.000248739 Search for a saddle point. Step number 63 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 17 18 22 23 24 26 27 28 30 31 32 33 34 35 38 39 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 58 59 60 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02671 0.00073 0.00300 0.00557 0.00775 Eigenvalues --- 0.00818 0.00953 0.01071 0.01108 0.01238 Eigenvalues --- 0.01386 0.01517 0.01575 0.02128 0.02177 Eigenvalues --- 0.02328 0.02425 0.02637 0.02987 0.02997 Eigenvalues --- 0.03206 0.03370 0.03421 0.03795 0.03957 Eigenvalues --- 0.04109 0.04447 0.04747 0.05610 0.06059 Eigenvalues --- 0.07167 0.08475 0.09679 0.10048 0.11772 Eigenvalues --- 0.12262 0.13384 0.14209 0.14751 0.17725 Eigenvalues --- 0.19643 0.20292 0.23682 0.25469 0.26076 Eigenvalues --- 0.27422 0.28122 0.28485 0.29047 0.30714 Eigenvalues --- 0.30769 0.31565 0.33829 0.37655 0.38754 Eigenvalues --- 0.39635 0.40432 0.40515 0.40637 0.40846 Eigenvalues --- 0.53162 0.88842 0.91256 Eigenvectors required to have negative eigenvalues: R28 R22 R29 R23 R27 1 0.34807 0.32993 0.24149 0.24027 0.23234 R24 R25 R30 D97 D91 1 0.22900 0.18021 0.17756 -0.11916 0.11842 RFO step: Lambda0=2.560829173D-06 Lambda=-9.15132779D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01374938 RMS(Int)= 0.00014141 Iteration 2 RMS(Cart)= 0.00014738 RMS(Int)= 0.00006163 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63142 0.00123 0.00000 0.00353 0.00355 2.63498 R2 2.25008 0.00249 0.00000 0.00216 0.00216 2.25224 R3 2.79656 0.00021 0.00000 0.00162 0.00160 2.79817 R4 2.63572 -0.00062 0.00000 -0.00158 -0.00155 2.63417 R5 2.24947 0.00218 0.00000 0.00267 0.00267 2.25215 R6 2.80135 -0.00037 0.00000 -0.00322 -0.00322 2.79813 R7 2.94911 -0.00017 0.00000 -0.00133 -0.00112 2.94799 R8 2.04481 -0.00016 0.00000 -0.00095 -0.00075 2.04407 R9 2.05024 -0.00002 0.00000 0.00006 0.00006 2.05029 R10 2.86905 0.00004 0.00000 -0.00089 -0.00083 2.86822 R11 2.04399 -0.00001 0.00000 0.00007 0.00007 2.04406 R12 2.05038 0.00000 0.00000 -0.00005 -0.00005 2.05033 R13 2.86807 -0.00004 0.00000 -0.00041 -0.00026 2.86781 R14 6.12355 -0.00012 0.00000 0.08905 0.08880 6.21235 R15 2.02612 0.00000 0.00000 0.00001 0.00001 2.02613 R16 2.63840 -0.00040 0.00000 -0.00008 -0.00005 2.63834 R17 2.58770 0.00119 0.00000 0.00290 0.00292 2.59062 R18 2.02615 0.00001 0.00000 0.00000 0.00000 2.02614 R19 2.59156 0.00008 0.00000 -0.00109 -0.00108 2.59048 R20 2.01381 -0.00038 0.00000 -0.00124 -0.00124 2.01257 R21 2.59107 -0.00026 0.00000 -0.00201 -0.00188 2.58919 R22 4.22644 0.00000 0.00000 -0.00879 -0.00881 4.21763 R23 4.95336 -0.00013 0.00000 -0.01286 -0.01286 4.94050 R24 5.55812 0.00000 0.00000 0.01557 0.01550 5.57362 R25 4.66384 -0.00009 0.00000 -0.01124 -0.01112 4.65272 R26 2.01270 0.00003 0.00000 0.00005 0.00007 2.01278 R27 5.58844 -0.00022 0.00000 -0.01127 -0.01147 5.57696 R28 4.19833 0.00006 0.00000 0.01577 0.01575 4.21408 R29 4.92118 0.00014 0.00000 0.01616 0.01619 4.93736 R30 4.62839 0.00003 0.00000 0.01848 0.01852 4.64691 R31 2.02998 -0.00010 0.00000 -0.00054 -0.00046 2.02952 R32 2.02975 -0.00007 0.00000 -0.00013 -0.00009 2.02965 A1 2.13711 0.00049 0.00000 0.00140 0.00141 2.13851 A2 1.85258 -0.00025 0.00000 -0.00055 -0.00058 1.85200 A3 2.29345 -0.00024 0.00000 -0.00084 -0.00083 2.29262 A4 2.13938 -0.00029 0.00000 -0.00089 -0.00088 2.13850 A5 1.85129 0.00035 0.00000 0.00101 0.00100 1.85229 A6 2.29247 -0.00006 0.00000 -0.00013 -0.00013 2.29234 A7 1.93351 -0.00027 0.00000 -0.00140 -0.00136 1.93215 A8 1.93853 -0.00002 0.00000 -0.00030 -0.00016 1.93837 A9 1.89903 0.00000 0.00000 -0.00058 -0.00049 1.89854 A10 1.96193 0.00005 0.00000 0.00146 0.00120 1.96313 A11 1.86210 0.00001 0.00000 0.00133 0.00125 1.86334 A12 1.93025 -0.00001 0.00000 0.00065 0.00071 1.93096 A13 1.86757 -0.00004 0.00000 -0.00269 -0.00262 1.86494 A14 1.93847 -0.00002 0.00000 -0.00002 0.00004 1.93851 A15 1.89812 0.00001 0.00000 0.00037 0.00043 1.89855 A16 1.96313 0.00000 0.00000 0.00007 -0.00014 1.96299 A17 1.86421 0.00000 0.00000 -0.00078 -0.00081 1.86340 A18 1.93256 0.00001 0.00000 -0.00132 -0.00125 1.93131 A19 1.86270 -0.00001 0.00000 0.00175 0.00180 1.86450 A20 1.29165 0.00002 0.00000 -0.02293 -0.02298 1.26868 A21 2.08564 0.00010 0.00000 0.00011 0.00012 2.08575 A22 2.09641 0.00012 0.00000 -0.00141 -0.00140 2.09501 A23 2.07477 -0.00023 0.00000 0.00006 0.00003 2.07479 A24 2.08624 -0.00008 0.00000 -0.00053 -0.00052 2.08573 A25 2.07525 0.00013 0.00000 -0.00028 -0.00031 2.07494 A26 2.09370 -0.00005 0.00000 0.00106 0.00107 2.09477 A27 2.10483 -0.00005 0.00000 -0.00175 -0.00173 2.10310 A28 1.88910 -0.00003 0.00000 -0.00107 -0.00106 1.88804 A29 1.63830 0.00002 0.00000 0.00789 0.00794 1.64625 A30 1.46562 0.00003 0.00000 0.01314 0.01321 1.47883 A31 1.93516 0.00000 0.00000 -0.00996 -0.00995 1.92520 A32 1.48064 0.00006 0.00000 0.02090 0.02082 1.50146 A33 0.98582 0.00004 0.00000 -0.01108 -0.01093 0.97489 A34 1.24724 -0.00005 0.00000 -0.01045 -0.01047 1.23677 A35 1.57323 -0.00006 0.00000 -0.00821 -0.00822 1.56501 A36 0.70484 -0.00001 0.00000 -0.00838 -0.00833 0.69651 A37 2.21472 0.00007 0.00000 0.00090 0.00088 2.21559 A38 1.32684 0.00001 0.00000 -0.00846 -0.00838 1.31845 A39 2.13318 0.00006 0.00000 0.01255 0.01252 2.14571 A40 2.29562 -0.00002 0.00000 0.00078 0.00056 2.29618 A41 1.07553 -0.00001 0.00000 -0.00195 -0.00196 1.07356 A42 1.49241 -0.00002 0.00000 -0.00072 -0.00071 1.49169 A43 1.88614 0.00019 0.00000 0.00184 0.00181 1.88795 A44 2.10315 -0.00017 0.00000 -0.00047 -0.00045 2.10270 A45 1.91346 0.00014 0.00000 0.00894 0.00894 1.92240 A46 1.65926 -0.00003 0.00000 -0.01009 -0.01003 1.64923 A47 1.49780 -0.00008 0.00000 -0.01451 -0.01444 1.48337 A48 2.21493 -0.00004 0.00000 0.00073 0.00072 2.21565 A49 2.29694 0.00004 0.00000 -0.00026 -0.00040 2.29654 A50 2.15958 -0.00001 0.00000 -0.01052 -0.01056 2.14901 A51 1.30697 -0.00001 0.00000 0.00802 0.00805 1.31503 A52 1.07241 0.00002 0.00000 0.00083 0.00085 1.07325 A53 1.49240 -0.00001 0.00000 -0.00072 -0.00070 1.49170 A54 2.09256 -0.00004 0.00000 0.00392 0.00384 2.09641 A55 1.64095 -0.00002 0.00000 -0.00204 -0.00209 1.63887 A56 1.43726 0.00004 0.00000 0.00353 0.00355 1.44081 A57 1.45388 0.00001 0.00000 -0.00819 -0.00830 1.44557 A58 2.03801 -0.00002 0.00000 -0.00279 -0.00270 2.03531 A59 1.70924 0.00001 0.00000 -0.00011 -0.00008 1.70915 A60 2.15455 -0.00007 0.00000 0.00011 0.00003 2.15458 A61 1.44327 0.00000 0.00000 0.00611 0.00616 1.44943 A62 2.07930 0.00008 0.00000 0.00079 0.00078 2.08007 A63 0.80983 -0.00008 0.00000 0.00146 0.00150 0.81133 A64 1.45966 -0.00002 0.00000 -0.00953 -0.00950 1.45016 A65 2.17644 -0.00007 0.00000 -0.00122 -0.00125 2.17519 A66 2.10041 0.00006 0.00000 -0.00325 -0.00326 2.09715 A67 1.43413 -0.00004 0.00000 0.00888 0.00880 1.44293 A68 1.63630 -0.00003 0.00000 0.00234 0.00229 1.63859 A69 1.44431 -0.00001 0.00000 -0.00203 -0.00204 1.44227 A70 2.03345 0.00003 0.00000 0.00146 0.00149 2.03494 A71 1.45775 0.00013 0.00000 -0.00630 -0.00627 1.45148 A72 1.70994 0.00005 0.00000 -0.00088 -0.00088 1.70906 A73 2.15683 0.00004 0.00000 -0.00191 -0.00197 2.15486 A74 2.07906 -0.00012 0.00000 0.00080 0.00078 2.07984 A75 0.81504 -0.00006 0.00000 -0.00302 -0.00298 0.81206 A76 2.17684 0.00000 0.00000 -0.00117 -0.00118 2.17566 A77 1.44063 0.00005 0.00000 0.00722 0.00725 1.44788 A78 3.58547 0.00000 0.00000 0.01915 0.01908 3.60456 A79 3.39296 0.00000 0.00000 0.00173 0.00174 3.39470 D1 -3.00458 0.00002 0.00000 0.00034 0.00029 -3.00428 D2 0.14652 0.00001 0.00000 0.00017 0.00013 0.14664 D3 -2.85248 0.00006 0.00000 0.00609 0.00610 -2.84638 D4 -0.08946 0.00002 0.00000 0.00172 0.00176 -0.08770 D5 1.83133 0.00000 0.00000 0.00333 0.00324 1.83457 D6 2.21173 0.00000 0.00000 0.00695 0.00685 2.21858 D7 0.76580 0.00001 0.00000 0.00097 0.00101 0.76681 D8 0.29980 0.00004 0.00000 0.00587 0.00590 0.30569 D9 3.06282 0.00001 0.00000 0.00150 0.00155 3.06438 D10 -1.29957 -0.00001 0.00000 0.00312 0.00304 -1.29654 D11 -0.91917 -0.00001 0.00000 0.00673 0.00665 -0.91253 D12 -2.36511 -0.00001 0.00000 0.00075 0.00080 -2.36430 D13 3.00595 0.00000 0.00000 -0.00121 -0.00117 3.00478 D14 -0.14460 -0.00006 0.00000 -0.00193 -0.00191 -0.14651 D15 0.08416 0.00010 0.00000 0.00315 0.00315 0.08731 D16 2.83670 0.00006 0.00000 0.00828 0.00827 2.84498 D17 -0.76844 0.00000 0.00000 0.00141 0.00135 -0.76709 D18 -1.84101 0.00000 0.00000 0.00497 0.00504 -1.83597 D19 -2.22956 0.00005 0.00000 0.00852 0.00858 -2.22098 D20 -3.06749 0.00004 0.00000 0.00233 0.00233 -3.06517 D21 -0.31495 0.00000 0.00000 0.00746 0.00745 -0.30750 D22 2.36309 -0.00007 0.00000 0.00059 0.00052 2.36361 D23 1.29052 -0.00007 0.00000 0.00415 0.00421 1.29473 D24 0.90197 -0.00001 0.00000 0.00770 0.00775 0.90972 D25 0.04506 -0.00004 0.00000 -0.03993 -0.03994 0.00512 D26 2.09172 -0.00004 0.00000 -0.04066 -0.04064 2.05108 D27 -2.13206 -0.00005 0.00000 -0.03822 -0.03822 -2.17027 D28 -1.99961 -0.00004 0.00000 -0.04103 -0.04106 -2.04067 D29 0.04705 -0.00004 0.00000 -0.04176 -0.04177 0.00528 D30 2.10646 -0.00005 0.00000 -0.03932 -0.03934 2.06711 D31 2.21827 -0.00003 0.00000 -0.03820 -0.03822 2.18005 D32 -2.01826 -0.00003 0.00000 -0.03893 -0.03892 -2.05718 D33 0.04115 -0.00004 0.00000 -0.03649 -0.03650 0.00465 D34 1.03837 0.00001 0.00000 -0.00332 -0.00344 1.03494 D35 3.10547 0.00001 0.00000 -0.00338 -0.00337 3.10211 D36 -1.15265 -0.00003 0.00000 -0.00549 -0.00541 -1.15805 D37 0.53459 0.00013 0.00000 0.02700 0.02700 0.56158 D38 -0.82212 0.00002 0.00000 0.02804 0.02807 -0.79405 D39 -1.23701 0.00009 0.00000 0.02721 0.02724 -1.20977 D40 -1.64463 0.00007 0.00000 0.03136 0.03140 -1.61323 D41 -3.00423 0.00002 0.00000 0.02454 0.02457 -2.97966 D42 2.71236 0.00013 0.00000 0.02820 0.02822 2.74058 D43 1.35565 0.00002 0.00000 0.02923 0.02929 1.38495 D44 0.94076 0.00009 0.00000 0.02841 0.02847 0.96923 D45 0.53314 0.00007 0.00000 0.03255 0.03263 0.56576 D46 -0.82646 0.00002 0.00000 0.02574 0.02580 -0.80066 D47 -1.54916 0.00012 0.00000 0.02860 0.02859 -1.52057 D48 -2.90587 0.00001 0.00000 0.02963 0.02966 -2.87621 D49 2.96242 0.00008 0.00000 0.02881 0.02884 2.99126 D50 2.55480 0.00006 0.00000 0.03295 0.03300 2.58780 D51 1.19521 0.00001 0.00000 0.02614 0.02617 1.22137 D52 -0.59635 0.00004 0.00000 0.02784 0.02786 -0.56849 D53 1.17577 0.00004 0.00000 0.02723 0.02723 1.20300 D54 1.57395 -0.00002 0.00000 0.03100 0.03097 1.60491 D55 0.75751 0.00006 0.00000 0.02905 0.02904 0.78655 D56 2.95043 -0.00002 0.00000 0.02266 0.02265 2.97307 D57 -2.77672 0.00005 0.00000 0.02884 0.02887 -2.74785 D58 -1.00459 0.00005 0.00000 0.02822 0.02824 -0.97636 D59 -0.60642 -0.00001 0.00000 0.03200 0.03198 -0.57444 D60 -1.42285 0.00007 0.00000 0.03004 0.03005 -1.39281 D61 0.77006 -0.00001 0.00000 0.02365 0.02366 0.79372 D62 1.48384 0.00005 0.00000 0.02945 0.02947 1.51331 D63 -3.02722 0.00004 0.00000 0.02884 0.02883 -2.99838 D64 -2.62904 -0.00002 0.00000 0.03261 0.03257 -2.59647 D65 2.83771 0.00006 0.00000 0.03066 0.03064 2.86835 D66 -1.25256 -0.00002 0.00000 0.02427 0.02425 -1.22831 D67 -2.02249 -0.00003 0.00000 0.00815 0.00820 -2.01429 D68 1.79063 -0.00002 0.00000 0.02054 0.02067 1.81130 D69 -0.43176 0.00000 0.00000 0.00051 0.00042 -0.43133 D70 -0.69690 -0.00001 0.00000 0.00095 0.00085 -0.69605 D71 0.74985 0.00004 0.00000 0.00832 0.00838 0.75823 D72 0.00352 0.00004 0.00000 -0.00264 -0.00265 0.00088 D73 -2.88611 0.00006 0.00000 -0.00389 -0.00390 -2.89001 D74 2.90079 -0.00002 0.00000 -0.00850 -0.00851 2.89228 D75 0.01116 0.00001 0.00000 -0.00975 -0.00976 0.00140 D76 -2.78379 -0.00006 0.00000 -0.00854 -0.00859 -2.79238 D77 1.76614 -0.00004 0.00000 -0.00699 -0.00698 1.75916 D78 1.73162 -0.00004 0.00000 -0.01663 -0.01663 1.71499 D79 2.13953 -0.00009 0.00000 -0.00163 -0.00161 2.13793 D80 -0.05691 -0.00002 0.00000 -0.00403 -0.00402 -0.06092 D81 0.60366 -0.00001 0.00000 -0.00286 -0.00291 0.60076 D82 -1.12959 0.00001 0.00000 -0.00132 -0.00130 -1.13089 D83 -1.16411 0.00002 0.00000 -0.01095 -0.01095 -1.17506 D84 -0.75619 -0.00003 0.00000 0.00405 0.00408 -0.75212 D85 -2.95264 0.00003 0.00000 0.00164 0.00167 -2.95097 D86 -0.59848 -0.00006 0.00000 -0.00181 -0.00178 -0.60025 D87 0.74502 -0.00003 0.00000 0.00558 0.00556 0.75058 D88 1.13157 -0.00005 0.00000 -0.00036 -0.00038 1.13119 D89 1.18712 0.00001 0.00000 -0.00873 -0.00872 1.17840 D90 2.95058 0.00002 0.00000 0.00059 0.00059 2.95117 D91 2.79618 -0.00003 0.00000 -0.00283 -0.00280 2.79338 D92 -2.14351 0.00000 0.00000 0.00456 0.00454 -2.13898 D93 -1.75697 -0.00002 0.00000 -0.00138 -0.00140 -1.75837 D94 -1.70141 0.00004 0.00000 -0.00975 -0.00974 -1.71115 D95 0.06205 0.00005 0.00000 -0.00043 -0.00044 0.06161 D96 0.00312 -0.00003 0.00000 -0.00284 -0.00286 0.00026 D97 -2.71743 0.00005 0.00000 -0.00807 -0.00810 -2.72553 D98 1.76213 0.00006 0.00000 -0.02192 -0.02189 1.74023 D99 -2.66115 -0.00002 0.00000 0.01390 0.01400 -2.64715 D100 0.90148 0.00005 0.00000 0.00867 0.00876 0.91025 D101 -0.90215 0.00007 0.00000 -0.00518 -0.00503 -0.90718 D102 2.73561 -0.00010 0.00000 -0.00835 -0.00834 2.72727 D103 0.01506 -0.00003 0.00000 -0.01358 -0.01357 0.00149 D104 -1.78857 -0.00001 0.00000 -0.02743 -0.02737 -1.81594 D105 -1.71235 -0.00003 0.00000 -0.02075 -0.02084 -1.73319 D106 1.85029 0.00004 0.00000 -0.02598 -0.02607 1.82421 D107 0.04666 0.00006 0.00000 -0.03983 -0.03987 0.00679 D108 -3.08035 0.00000 0.00000 0.01332 0.01342 -3.06693 D109 -0.96941 -0.00004 0.00000 0.01689 0.01691 -0.95249 D110 -0.38159 0.00000 0.00000 -0.00738 -0.00728 -0.38887 D111 1.72935 -0.00004 0.00000 -0.00381 -0.00379 1.72556 D112 -1.13117 -0.00001 0.00000 -0.00218 -0.00211 -1.13327 D113 0.97978 -0.00005 0.00000 0.00139 0.00139 0.98116 D114 2.60391 -0.00002 0.00000 0.00439 0.00439 2.60830 D115 0.47588 -0.00006 0.00000 0.00823 0.00825 0.48413 D116 -2.15386 0.00001 0.00000 -0.00644 -0.00645 -2.16030 D117 -1.63853 -0.00001 0.00000 0.01223 0.01223 -1.62630 D118 -0.49079 0.00002 0.00000 -0.00053 -0.00043 -0.49122 D119 -2.61883 -0.00002 0.00000 0.00332 0.00343 -2.61540 D120 1.03462 0.00005 0.00000 -0.01135 -0.01126 1.02336 D121 1.54995 0.00004 0.00000 0.00732 0.00741 1.55736 D122 -0.05195 -0.00003 0.00000 0.00387 0.00391 -0.04804 D123 -2.17999 -0.00007 0.00000 0.00771 0.00778 -2.17221 D124 1.47346 -0.00001 0.00000 -0.00696 -0.00692 1.46654 D125 1.98879 -0.00002 0.00000 0.01172 0.01176 2.00055 D126 1.15740 -0.00004 0.00000 -0.01027 -0.01030 1.14710 D127 -0.97064 -0.00008 0.00000 -0.00643 -0.00644 -0.97708 D128 2.68281 -0.00001 0.00000 -0.02110 -0.02113 2.66168 D129 -3.08505 -0.00003 0.00000 -0.00243 -0.00246 -3.08751 D130 1.17627 -0.00005 0.00000 -0.01083 -0.01086 1.16541 D131 -0.95177 -0.00009 0.00000 -0.00699 -0.00699 -0.95876 D132 2.70169 -0.00002 0.00000 -0.02166 -0.02169 2.67999 D133 -3.06618 -0.00004 0.00000 -0.00299 -0.00302 -3.06919 D134 -2.61796 0.00011 0.00000 0.00708 0.00716 -2.61080 D135 -0.49913 0.00007 0.00000 0.01162 0.01161 -0.48752 D136 2.16775 0.00006 0.00000 -0.00547 -0.00550 2.16225 D137 1.60483 0.00015 0.00000 0.01674 0.01673 1.62156 D138 0.04197 0.00000 0.00000 0.00343 0.00347 0.04543 D139 2.16080 -0.00004 0.00000 0.00797 0.00792 2.16871 D140 -1.45550 -0.00005 0.00000 -0.00913 -0.00919 -1.46470 D141 -2.01843 0.00003 0.00000 0.01309 0.01304 -2.00539 D142 -1.13462 0.00000 0.00000 -0.00994 -0.00985 -1.14447 D143 0.98421 -0.00004 0.00000 -0.00541 -0.00540 0.97881 D144 -2.63209 -0.00005 0.00000 -0.02250 -0.02251 -2.65460 D145 3.08817 0.00003 0.00000 -0.00029 -0.00027 3.08790 D146 -1.15305 0.00001 0.00000 -0.00973 -0.00964 -1.16269 D147 0.96578 -0.00003 0.00000 -0.00519 -0.00519 0.96059 D148 -2.65052 -0.00004 0.00000 -0.02228 -0.02230 -2.67282 D149 3.06974 0.00004 0.00000 -0.00007 -0.00006 3.06968 D150 3.04915 0.00012 0.00000 0.01316 0.01313 3.06228 D151 0.93102 0.00006 0.00000 0.01615 0.01614 0.94716 D152 1.13594 -0.00006 0.00000 -0.00249 -0.00251 1.13344 D153 -0.98219 -0.00012 0.00000 0.00050 0.00050 -0.98169 Item Value Threshold Converged? Maximum Force 0.002485 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.077060 0.001800 NO RMS Displacement 0.013759 0.001200 NO Predicted change in Energy=-4.737852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785077 -0.472710 2.803692 2 6 0 1.918026 1.813517 2.934686 3 8 0 1.365373 0.663072 3.495151 4 8 0 1.594668 2.909784 3.272308 5 8 0 1.334501 -1.555416 3.016303 6 6 0 5.674085 1.264288 2.216371 7 6 0 5.584608 -0.290990 2.134347 8 1 0 5.556090 1.712506 1.239031 9 1 0 6.662521 1.539128 2.569380 10 1 0 5.427138 -0.618223 1.115460 11 1 0 6.531196 -0.712739 2.455750 12 6 0 4.233097 -0.243635 4.241776 13 1 0 3.736328 -0.786358 5.021678 14 6 0 4.316236 1.147961 4.317834 15 1 0 3.883053 1.657800 5.155691 16 6 0 2.829052 -0.015812 1.858225 17 1 0 3.119342 -0.627908 1.036457 18 6 0 2.908326 1.349804 1.936302 19 1 0 3.271547 2.013904 1.186958 20 6 0 4.516641 -0.859670 3.050367 21 1 0 4.286522 -1.902008 2.932063 22 6 0 4.676981 1.851958 3.198276 23 1 0 4.572942 2.920950 3.196050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293833 0.000000 3 O 1.394370 1.393941 0.000000 4 O 3.420105 1.191784 2.269350 0.000000 5 O 1.191836 3.420069 2.269788 4.480093 0.000000 6 C 4.299592 3.863367 4.534505 4.523748 5.236660 7 C 3.862315 4.302709 4.534750 5.240183 4.521064 8 H 4.630753 4.015091 4.873756 4.610917 5.626706 9 H 5.281274 4.766441 5.448330 5.296785 6.177680 10 H 4.016953 4.640776 4.878789 5.637965 4.608819 11 H 4.764905 5.281352 5.446002 6.177276 5.294333 12 C 2.848396 3.361534 3.098937 4.224361 3.409459 13 H 2.970727 3.797513 3.170578 4.616109 3.222073 14 C 3.365407 2.847363 3.101535 3.406476 4.230009 15 H 3.804271 2.969586 3.175782 3.217343 4.625674 16 C 1.480725 2.309801 2.298427 3.475981 2.438279 17 H 2.219791 3.317678 3.284541 4.454090 2.822360 18 C 2.309894 1.480707 2.298329 2.438062 3.476151 19 H 3.317630 2.219622 3.284204 2.821916 4.454064 20 C 2.769843 3.729894 3.528040 4.774512 3.257489 21 H 2.883851 4.406235 3.928080 5.524055 2.973491 22 C 3.731338 2.771784 3.531052 3.259621 4.776555 23 H 4.409429 2.888476 3.933952 2.979271 5.527898 6 7 8 9 10 6 C 0.000000 7 C 1.560008 0.000000 8 H 1.081673 2.194630 0.000000 9 H 1.084969 2.168059 1.738988 0.000000 10 H 2.194729 1.081669 2.337562 2.879968 0.000000 11 H 2.168082 1.084989 2.883237 2.258554 1.739038 12 C 2.907326 2.504013 3.820115 3.446339 3.367477 13 H 3.978668 3.463842 4.885107 4.470374 4.259770 14 C 2.504682 2.906365 3.366746 2.952144 3.822133 15 H 3.464427 3.977636 4.259375 3.798491 4.887530 16 C 3.140245 2.782993 3.287434 4.197507 2.768511 17 H 3.391064 2.719635 3.384718 4.427191 2.309169 18 C 2.781218 3.145458 2.761955 3.811904 3.300201 19 H 2.719155 3.400048 2.304927 3.692588 3.402907 20 C 2.558598 1.517578 3.313228 3.254286 2.152014 21 H 3.530295 2.217376 4.188421 4.197419 2.499831 22 C 1.517797 2.558897 2.151958 2.106120 3.317024 23 H 2.217389 3.530897 2.501368 2.582341 4.193357 11 12 13 14 15 11 H 0.000000 12 C 2.948085 0.000000 13 H 3.794824 1.072181 0.000000 14 C 3.440292 1.396150 2.138522 0.000000 15 H 4.463385 2.138511 2.452223 1.072189 0.000000 16 C 3.814264 2.775709 3.379988 3.100928 3.845150 17 H 3.696260 3.414995 4.035810 3.918380 4.772401 18 C 4.201083 3.099883 3.842957 2.773922 3.377784 19 H 4.435057 3.918287 4.771013 3.412274 4.031327 20 C 2.105609 1.370895 2.121398 2.382691 3.342376 21 H 2.584530 2.113860 2.431847 3.350157 4.216580 22 C 3.250712 2.382737 3.342204 1.370824 2.121201 23 H 4.193626 3.350169 4.216274 2.113714 2.431396 16 17 18 19 20 16 C 0.000000 17 H 1.065004 0.000000 18 C 1.370141 2.183024 0.000000 19 H 2.183151 2.650469 1.065117 0.000000 20 C 2.231872 2.462111 2.951202 3.644170 0.000000 21 H 2.614399 2.564949 3.669502 4.405670 1.073974 22 C 2.949430 3.639977 2.229995 2.459039 2.720388 23 H 3.668173 4.401271 2.612740 2.559847 3.783844 21 22 23 21 H 0.000000 22 C 3.783594 0.000000 23 H 4.838662 1.074045 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 -1.454949 -1.147861 -0.222105 2 6 0 -1.456682 1.145972 -0.221353 3 8 0 -2.002744 -0.001285 0.351962 4 8 0 -1.870298 2.238753 0.013382 5 8 0 -1.867398 -2.241339 0.011699 6 6 0 2.377013 0.778240 -0.526563 7 6 0 2.378423 -0.781753 -0.519939 8 1 0 2.336758 1.162621 -1.536834 9 1 0 3.308051 1.130179 -0.094746 10 1 0 2.344041 -1.174908 -1.527041 11 1 0 3.307804 -1.128328 -0.080237 12 6 0 0.816685 -0.694362 1.435417 13 1 0 0.271579 -1.220200 2.194315 14 6 0 0.818208 0.701785 1.432445 15 1 0 0.274906 1.232015 2.189589 16 6 0 -0.344753 -0.684839 -1.085601 17 1 0 0.060339 -1.324457 -1.834615 18 6 0 -0.345910 0.685302 -1.085333 19 1 0 0.057012 1.326009 -1.834747 20 6 0 1.253308 -1.359261 0.318895 21 1 0 1.091756 -2.418334 0.243504 22 6 0 1.254654 1.361119 0.312645 23 1 0 1.095283 2.420316 0.233417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365831 0.8949546 0.6724961 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6736001923 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610367595 A.U. after 12 cycles Convg = 0.6764D-08 -V/T = 2.0019 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 -0.000096817 -0.000083229 0.000037595 2 6 -0.000037987 0.000148011 0.000096467 3 8 0.000011624 -0.000163911 -0.000035613 4 8 0.000016048 -0.000062446 -0.000034166 5 8 0.000077134 0.000207294 -0.000013171 6 6 -0.000005362 0.000077763 -0.000007335 7 6 -0.000003369 -0.000027054 0.000000322 8 1 0.000040075 0.000037901 0.000005908 9 1 -0.000002573 0.000007033 0.000000697 10 1 0.000003700 -0.000009053 0.000004605 11 1 0.000002612 -0.000005348 -0.000016106 12 6 0.000025326 -0.000087471 -0.000154162 13 1 0.000006178 -0.000001169 0.000003783 14 6 0.000002122 -0.000002485 -0.000000376 15 1 0.000000995 0.000002983 -0.000000045 16 6 -0.000027117 -0.000073600 0.000097608 17 1 0.000027772 -0.000037426 -0.000039619 18 6 0.000064219 0.000070143 -0.000081335 19 1 -0.000010577 -0.000035406 -0.000003030 20 6 -0.000063120 0.000093977 0.000145975 21 1 -0.000030860 -0.000025594 -0.000000514 22 6 0.000007016 -0.000019671 -0.000003754 23 1 -0.000007040 -0.000011242 -0.000003733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207294 RMS 0.000060005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000219823 RMS 0.000021303 Search for a saddle point. Step number 64 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 52 53 54 56 57 58 59 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02616 0.00065 0.00300 0.00638 0.00774 Eigenvalues --- 0.00842 0.00935 0.01070 0.01109 0.01245 Eigenvalues --- 0.01371 0.01510 0.01567 0.02128 0.02160 Eigenvalues --- 0.02311 0.02424 0.02619 0.02950 0.02982 Eigenvalues --- 0.03200 0.03369 0.03409 0.03787 0.03946 Eigenvalues --- 0.04109 0.04430 0.04742 0.05605 0.06058 Eigenvalues --- 0.07167 0.08454 0.09678 0.10036 0.11741 Eigenvalues --- 0.12264 0.13356 0.14224 0.14770 0.17705 Eigenvalues --- 0.19563 0.20297 0.23733 0.25467 0.26055 Eigenvalues --- 0.27399 0.28137 0.28452 0.28991 0.30669 Eigenvalues --- 0.30743 0.31569 0.33810 0.37839 0.38783 Eigenvalues --- 0.39636 0.40431 0.40516 0.40644 0.40864 Eigenvalues --- 0.53120 0.89789 0.92509 Eigenvectors required to have negative eigenvalues: R22 R28 R23 R27 R29 1 0.33870 0.33698 0.24936 0.23982 0.22696 R24 R25 R30 D97 D91 1 0.22045 0.17850 0.15678 -0.12686 0.11813 RFO step: Lambda0=6.467539074D-10 Lambda=-1.61574486D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242720 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 -0.00010 0.00000 -0.00061 -0.00061 2.63436 R2 2.25224 -0.00022 0.00000 -0.00028 -0.00028 2.25197 R3 2.79817 -0.00002 0.00000 0.00011 0.00011 2.79827 R4 2.63417 0.00006 0.00000 0.00044 0.00044 2.63461 R5 2.25215 -0.00007 0.00000 -0.00018 -0.00018 2.25197 R6 2.79813 0.00007 0.00000 0.00040 0.00040 2.79853 R7 2.94799 0.00005 0.00000 0.00035 0.00036 2.94835 R8 2.04407 -0.00001 0.00000 0.00001 0.00002 2.04408 R9 2.05029 0.00000 0.00000 0.00002 0.00002 2.05031 R10 2.86822 -0.00003 0.00000 -0.00026 -0.00026 2.86797 R11 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R12 2.05033 0.00000 0.00000 -0.00001 -0.00001 2.05032 R13 2.86781 0.00002 0.00000 0.00028 0.00028 2.86809 R14 6.21235 0.00004 0.00000 0.01628 0.01627 6.22862 R15 2.02613 0.00000 0.00000 0.00002 0.00002 2.02615 R16 2.63834 0.00003 0.00000 0.00010 0.00011 2.63845 R17 2.59062 -0.00014 0.00000 -0.00053 -0.00053 2.59009 R18 2.02614 0.00000 0.00000 -0.00001 -0.00001 2.02614 R19 2.59048 -0.00001 0.00000 -0.00011 -0.00010 2.59038 R20 2.01257 0.00005 0.00000 0.00022 0.00022 2.01279 R21 2.58919 0.00003 0.00000 0.00014 0.00014 2.58934 R22 4.21763 -0.00002 0.00000 -0.00163 -0.00164 4.21599 R23 4.94050 -0.00001 0.00000 -0.00151 -0.00151 4.93899 R24 5.57362 0.00000 0.00000 0.00190 0.00189 5.57551 R25 4.65272 0.00000 0.00000 -0.00313 -0.00312 4.64959 R26 2.01278 -0.00002 0.00000 -0.00006 -0.00006 2.01272 R27 5.57696 0.00000 0.00000 -0.00168 -0.00169 5.57527 R28 4.21408 -0.00001 0.00000 0.00175 0.00175 4.21583 R29 4.93736 -0.00001 0.00000 0.00095 0.00095 4.93832 R30 4.64691 0.00000 0.00000 0.00318 0.00318 4.65009 R31 2.02952 0.00003 0.00000 0.00011 0.00011 2.02963 R32 2.02965 0.00000 0.00000 -0.00005 -0.00004 2.02961 A1 2.13851 -0.00004 0.00000 -0.00007 -0.00007 2.13845 A2 1.85200 0.00003 0.00000 0.00019 0.00019 1.85219 A3 2.29262 0.00001 0.00000 -0.00013 -0.00013 2.29250 A4 2.13850 0.00003 0.00000 0.00003 0.00003 2.13853 A5 1.85229 -0.00004 0.00000 -0.00021 -0.00021 1.85208 A6 2.29234 0.00001 0.00000 0.00019 0.00019 2.29253 A7 1.93215 0.00002 0.00000 0.00013 0.00013 1.93228 A8 1.93837 0.00001 0.00000 0.00033 0.00033 1.93870 A9 1.89854 0.00001 0.00000 -0.00012 -0.00012 1.89842 A10 1.96313 -0.00001 0.00000 -0.00017 -0.00018 1.96295 A11 1.86334 0.00000 0.00000 -0.00012 -0.00012 1.86323 A12 1.93096 0.00001 0.00000 0.00036 0.00036 1.93132 A13 1.86494 0.00000 0.00000 -0.00031 -0.00031 1.86463 A14 1.93851 0.00001 0.00000 0.00022 0.00022 1.93873 A15 1.89855 0.00000 0.00000 -0.00017 -0.00017 1.89838 A16 1.96299 0.00000 0.00000 0.00003 0.00003 1.96302 A17 1.86340 -0.00001 0.00000 -0.00022 -0.00022 1.86318 A18 1.93131 0.00000 0.00000 -0.00015 -0.00014 1.93117 A19 1.86450 0.00000 0.00000 0.00028 0.00028 1.86477 A20 1.26868 -0.00001 0.00000 -0.00433 -0.00433 1.26434 A21 2.08575 -0.00001 0.00000 -0.00011 -0.00011 2.08565 A22 2.09501 -0.00001 0.00000 -0.00013 -0.00012 2.09488 A23 2.07479 0.00003 0.00000 0.00017 0.00016 2.07496 A24 2.08573 0.00001 0.00000 -0.00003 -0.00003 2.08569 A25 2.07494 -0.00001 0.00000 -0.00010 -0.00010 2.07485 A26 2.09477 0.00000 0.00000 0.00017 0.00017 2.09495 A27 2.10310 0.00001 0.00000 -0.00005 -0.00005 2.10305 A28 1.88804 0.00000 0.00000 -0.00003 -0.00003 1.88801 A29 1.64625 0.00000 0.00000 0.00171 0.00171 1.64796 A30 1.47883 0.00000 0.00000 0.00264 0.00264 1.48148 A31 1.92520 0.00000 0.00000 -0.00174 -0.00174 1.92346 A32 1.50146 0.00000 0.00000 0.00341 0.00341 1.50487 A33 0.97489 -0.00001 0.00000 -0.00232 -0.00231 0.97258 A34 1.23677 0.00000 0.00000 -0.00170 -0.00170 1.23507 A35 1.56501 0.00001 0.00000 -0.00130 -0.00130 1.56372 A36 0.69651 -0.00001 0.00000 -0.00144 -0.00144 0.69507 A37 2.21559 -0.00001 0.00000 -0.00007 -0.00007 2.21553 A38 1.31845 0.00000 0.00000 -0.00203 -0.00203 1.31643 A39 2.14571 0.00000 0.00000 0.00181 0.00181 2.14752 A40 2.29618 0.00001 0.00000 0.00008 0.00008 2.29625 A41 1.07356 0.00000 0.00000 -0.00021 -0.00021 1.07335 A42 1.49169 0.00001 0.00000 -0.00005 -0.00005 1.49164 A43 1.88795 -0.00002 0.00000 -0.00006 -0.00006 1.88789 A44 2.10270 0.00002 0.00000 0.00034 0.00034 2.10304 A45 1.92240 -0.00002 0.00000 0.00158 0.00158 1.92399 A46 1.64923 0.00000 0.00000 -0.00179 -0.00179 1.64744 A47 1.48337 0.00000 0.00000 -0.00278 -0.00278 1.48059 A48 2.21565 0.00000 0.00000 -0.00004 -0.00004 2.21561 A49 2.29654 -0.00001 0.00000 -0.00003 -0.00004 2.29650 A50 2.14901 0.00000 0.00000 -0.00199 -0.00199 2.14702 A51 1.31503 0.00001 0.00000 0.00204 0.00204 1.31707 A52 1.07325 0.00000 0.00000 0.00015 0.00015 1.07340 A53 1.49170 0.00000 0.00000 0.00007 0.00007 1.49177 A54 2.09641 0.00000 0.00000 0.00050 0.00050 2.09691 A55 1.63887 0.00000 0.00000 -0.00018 -0.00018 1.63868 A56 1.44081 0.00000 0.00000 0.00078 0.00078 1.44159 A57 1.44557 0.00000 0.00000 -0.00159 -0.00159 1.44398 A58 2.03531 0.00000 0.00000 -0.00019 -0.00019 2.03512 A59 1.70915 0.00000 0.00000 -0.00012 -0.00012 1.70903 A60 2.15458 0.00001 0.00000 0.00010 0.00010 2.15468 A61 1.44943 0.00000 0.00000 0.00116 0.00116 1.45058 A62 2.08007 0.00000 0.00000 -0.00017 -0.00017 2.07990 A63 0.81133 0.00001 0.00000 0.00040 0.00040 0.81174 A64 1.45016 -0.00001 0.00000 -0.00133 -0.00133 1.44883 A65 2.17519 0.00000 0.00000 0.00025 0.00025 2.17544 A66 2.09715 0.00000 0.00000 -0.00051 -0.00051 2.09664 A67 1.44293 0.00001 0.00000 0.00185 0.00185 1.44478 A68 1.63859 0.00001 0.00000 0.00045 0.00045 1.63904 A69 1.44227 0.00000 0.00000 -0.00064 -0.00064 1.44162 A70 2.03494 -0.00001 0.00000 0.00032 0.00033 2.03527 A71 1.45148 -0.00002 0.00000 -0.00122 -0.00122 1.45026 A72 1.70906 -0.00001 0.00000 0.00010 0.00010 1.70916 A73 2.15486 -0.00001 0.00000 -0.00007 -0.00008 2.15479 A74 2.07984 0.00002 0.00000 0.00011 0.00011 2.07995 A75 0.81206 0.00000 0.00000 -0.00037 -0.00037 0.81169 A76 2.17566 0.00000 0.00000 -0.00061 -0.00061 2.17506 A77 1.44788 0.00000 0.00000 0.00106 0.00106 1.44894 A78 3.60456 0.00001 0.00000 0.00337 0.00336 3.60792 A79 3.39470 0.00000 0.00000 0.00017 0.00017 3.39488 D1 -3.00428 0.00000 0.00000 -0.00050 -0.00050 -3.00478 D2 0.14664 0.00000 0.00000 -0.00024 -0.00024 0.14640 D3 -2.84638 0.00000 0.00000 0.00076 0.00076 -2.84562 D4 -0.08770 -0.00001 0.00000 0.00041 0.00041 -0.08729 D5 1.83457 -0.00001 0.00000 0.00087 0.00086 1.83544 D6 2.21858 0.00000 0.00000 0.00144 0.00144 2.22002 D7 0.76681 0.00000 0.00000 0.00024 0.00024 0.76705 D8 0.30569 0.00000 0.00000 0.00105 0.00105 0.30675 D9 3.06438 0.00000 0.00000 0.00070 0.00070 3.06507 D10 -1.29654 0.00000 0.00000 0.00116 0.00115 -1.29538 D11 -0.91253 0.00001 0.00000 0.00173 0.00173 -0.91080 D12 -2.36430 0.00000 0.00000 0.00053 0.00053 -2.36377 D13 3.00478 0.00000 0.00000 -0.00021 -0.00020 3.00457 D14 -0.14651 0.00000 0.00000 0.00001 0.00001 -0.14650 D15 0.08731 -0.00001 0.00000 0.00024 0.00024 0.08755 D16 2.84498 -0.00001 0.00000 0.00078 0.00078 2.84576 D17 -0.76709 0.00000 0.00000 0.00011 0.00010 -0.76699 D18 -1.83597 0.00000 0.00000 0.00080 0.00080 -1.83518 D19 -2.22098 0.00000 0.00000 0.00129 0.00130 -2.21969 D20 -3.06517 0.00000 0.00000 0.00048 0.00048 -3.06469 D21 -0.30750 0.00000 0.00000 0.00102 0.00102 -0.30648 D22 2.36361 0.00001 0.00000 0.00035 0.00035 2.36396 D23 1.29473 0.00001 0.00000 0.00104 0.00104 1.29577 D24 0.90972 0.00001 0.00000 0.00154 0.00154 0.91126 D25 0.00512 0.00000 0.00000 -0.00657 -0.00657 -0.00145 D26 2.05108 0.00000 0.00000 -0.00682 -0.00682 2.04426 D27 -2.17027 0.00000 0.00000 -0.00657 -0.00657 -2.17685 D28 -2.04067 0.00000 0.00000 -0.00655 -0.00655 -2.04722 D29 0.00528 -0.00001 0.00000 -0.00680 -0.00680 -0.00152 D30 2.06711 0.00000 0.00000 -0.00655 -0.00655 2.06057 D31 2.18005 0.00000 0.00000 -0.00598 -0.00598 2.17407 D32 -2.05718 0.00000 0.00000 -0.00623 -0.00623 -2.06341 D33 0.00465 0.00000 0.00000 -0.00598 -0.00598 -0.00132 D34 1.03494 -0.00001 0.00000 -0.00040 -0.00040 1.03454 D35 3.10211 0.00000 0.00000 -0.00043 -0.00043 3.10167 D36 -1.15805 0.00001 0.00000 -0.00068 -0.00068 -1.15873 D37 0.56158 -0.00001 0.00000 0.00453 0.00453 0.56611 D38 -0.79405 0.00001 0.00000 0.00469 0.00469 -0.78936 D39 -1.20977 0.00000 0.00000 0.00423 0.00423 -1.20554 D40 -1.61323 0.00000 0.00000 0.00514 0.00514 -1.60810 D41 -2.97966 0.00000 0.00000 0.00435 0.00435 -2.97531 D42 2.74058 -0.00001 0.00000 0.00510 0.00511 2.74569 D43 1.38495 0.00001 0.00000 0.00527 0.00527 1.39022 D44 0.96923 0.00000 0.00000 0.00481 0.00481 0.97404 D45 0.56576 0.00000 0.00000 0.00571 0.00572 0.57148 D46 -0.80066 0.00000 0.00000 0.00493 0.00493 -0.79573 D47 -1.52057 -0.00001 0.00000 0.00498 0.00498 -1.51560 D48 -2.87621 0.00001 0.00000 0.00514 0.00514 -2.87107 D49 2.99126 0.00000 0.00000 0.00468 0.00468 2.99594 D50 2.58780 0.00000 0.00000 0.00558 0.00559 2.59338 D51 1.22137 0.00000 0.00000 0.00480 0.00480 1.22617 D52 -0.56849 0.00000 0.00000 0.00437 0.00437 -0.56412 D53 1.20300 0.00000 0.00000 0.00421 0.00421 1.20721 D54 1.60491 0.00001 0.00000 0.00509 0.00509 1.61000 D55 0.78655 0.00000 0.00000 0.00462 0.00462 0.79117 D56 2.97307 0.00000 0.00000 0.00403 0.00403 2.97710 D57 -2.74785 -0.00001 0.00000 0.00417 0.00417 -2.74367 D58 -0.97636 0.00000 0.00000 0.00401 0.00401 -0.97234 D59 -0.57444 0.00001 0.00000 0.00489 0.00489 -0.56955 D60 -1.39281 -0.00001 0.00000 0.00443 0.00443 -1.38838 D61 0.79372 0.00000 0.00000 0.00384 0.00384 0.79755 D62 1.51331 0.00000 0.00000 0.00436 0.00436 1.51767 D63 -2.99838 0.00000 0.00000 0.00420 0.00420 -2.99419 D64 -2.59647 0.00001 0.00000 0.00507 0.00507 -2.59139 D65 2.86835 0.00000 0.00000 0.00461 0.00461 2.87296 D66 -1.22831 0.00000 0.00000 0.00402 0.00402 -1.22429 D67 -2.01429 0.00000 0.00000 0.00200 0.00200 -2.01230 D68 1.81130 0.00001 0.00000 0.00387 0.00388 1.81517 D69 -0.43133 0.00000 0.00000 -0.00008 -0.00008 -0.43142 D70 -0.69605 0.00000 0.00000 0.00009 0.00009 -0.69596 D71 0.75823 0.00000 0.00000 0.00138 0.00138 0.75961 D72 0.00088 0.00000 0.00000 -0.00115 -0.00115 -0.00027 D73 -2.89001 0.00000 0.00000 -0.00137 -0.00137 -2.89138 D74 2.89228 0.00000 0.00000 -0.00146 -0.00146 2.89082 D75 0.00140 0.00000 0.00000 -0.00169 -0.00169 -0.00029 D76 -2.79238 0.00000 0.00000 -0.00060 -0.00060 -2.79298 D77 1.75916 0.00000 0.00000 -0.00042 -0.00042 1.75873 D78 1.71499 0.00000 0.00000 -0.00216 -0.00216 1.71283 D79 2.13793 0.00000 0.00000 0.00069 0.00070 2.13862 D80 -0.06092 0.00000 0.00000 -0.00025 -0.00025 -0.06118 D81 0.60076 0.00000 0.00000 -0.00028 -0.00028 0.60047 D82 -1.13089 0.00000 0.00000 -0.00011 -0.00011 -1.13100 D83 -1.17506 0.00000 0.00000 -0.00185 -0.00185 -1.17690 D84 -0.75212 0.00000 0.00000 0.00101 0.00101 -0.75111 D85 -2.95097 0.00000 0.00000 0.00006 0.00006 -2.95091 D86 -0.60025 0.00000 0.00000 -0.00052 -0.00052 -0.60077 D87 0.75058 0.00000 0.00000 0.00104 0.00104 0.75162 D88 1.13119 0.00000 0.00000 -0.00005 -0.00005 1.13114 D89 1.17840 -0.00001 0.00000 -0.00189 -0.00189 1.17652 D90 2.95117 0.00000 0.00000 -0.00038 -0.00038 2.95078 D91 2.79338 0.00000 0.00000 -0.00071 -0.00071 2.79266 D92 -2.13898 0.00000 0.00000 0.00085 0.00085 -2.13813 D93 -1.75837 0.00000 0.00000 -0.00024 -0.00024 -1.75861 D94 -1.71115 -0.00001 0.00000 -0.00208 -0.00208 -1.71323 D95 0.06161 0.00000 0.00000 -0.00058 -0.00058 0.06103 D96 0.00026 0.00001 0.00000 -0.00042 -0.00042 -0.00016 D97 -2.72553 0.00000 0.00000 -0.00111 -0.00112 -2.72664 D98 1.74023 -0.00001 0.00000 -0.00445 -0.00445 1.73579 D99 -2.64715 0.00001 0.00000 0.00239 0.00240 -2.64476 D100 0.91025 0.00000 0.00000 0.00170 0.00170 0.91195 D101 -0.90718 0.00000 0.00000 -0.00164 -0.00163 -0.90881 D102 2.72727 0.00001 0.00000 -0.00080 -0.00080 2.72648 D103 0.00149 0.00000 0.00000 -0.00149 -0.00149 0.00000 D104 -1.81594 -0.00001 0.00000 -0.00483 -0.00483 -1.82076 D105 -1.73319 0.00001 0.00000 -0.00418 -0.00419 -1.73737 D106 1.82421 0.00000 0.00000 -0.00488 -0.00488 1.81933 D107 0.00679 -0.00001 0.00000 -0.00821 -0.00821 -0.00143 D108 -3.06693 0.00000 0.00000 0.00276 0.00276 -3.06416 D109 -0.95249 0.00001 0.00000 0.00322 0.00322 -0.94928 D110 -0.38887 -0.00001 0.00000 -0.00109 -0.00109 -0.38996 D111 1.72556 -0.00001 0.00000 -0.00064 -0.00064 1.72492 D112 -1.13327 0.00000 0.00000 -0.00015 -0.00015 -1.13342 D113 0.98116 0.00000 0.00000 0.00030 0.00030 0.98147 D114 2.60830 0.00001 0.00000 0.00135 0.00135 2.60965 D115 0.48413 0.00001 0.00000 0.00201 0.00201 0.48614 D116 -2.16030 0.00000 0.00000 -0.00126 -0.00126 -2.16156 D117 -1.62630 0.00000 0.00000 0.00294 0.00294 -1.62336 D118 -0.49122 0.00000 0.00000 0.00002 0.00002 -0.49120 D119 -2.61540 0.00000 0.00000 0.00068 0.00068 -2.61471 D120 1.02336 -0.00001 0.00000 -0.00259 -0.00258 1.02078 D121 1.55736 -0.00001 0.00000 0.00161 0.00161 1.55897 D122 -0.04804 0.00001 0.00000 0.00145 0.00145 -0.04659 D123 -2.17221 0.00001 0.00000 0.00211 0.00211 -2.17010 D124 1.46654 0.00000 0.00000 -0.00116 -0.00116 1.46539 D125 2.00055 0.00000 0.00000 0.00304 0.00304 2.00358 D126 1.14710 0.00001 0.00000 -0.00166 -0.00166 1.14543 D127 -0.97708 0.00001 0.00000 -0.00100 -0.00100 -0.97808 D128 2.66168 0.00000 0.00000 -0.00427 -0.00427 2.65741 D129 -3.08751 0.00001 0.00000 -0.00007 -0.00007 -3.08758 D130 1.16541 0.00001 0.00000 -0.00169 -0.00169 1.16372 D131 -0.95876 0.00001 0.00000 -0.00103 -0.00103 -0.95979 D132 2.67999 0.00000 0.00000 -0.00430 -0.00430 2.67570 D133 -3.06919 0.00001 0.00000 -0.00010 -0.00010 -3.06929 D134 -2.61080 -0.00001 0.00000 0.00139 0.00140 -2.60941 D135 -0.48752 0.00000 0.00000 0.00201 0.00201 -0.48552 D136 2.16225 0.00000 0.00000 -0.00115 -0.00115 2.16110 D137 1.62156 -0.00001 0.00000 0.00271 0.00271 1.62428 D138 0.04543 0.00001 0.00000 0.00148 0.00148 0.04692 D139 2.16871 0.00001 0.00000 0.00210 0.00209 2.17081 D140 -1.46470 0.00001 0.00000 -0.00106 -0.00107 -1.46576 D141 -2.00539 0.00000 0.00000 0.00280 0.00280 -2.00259 D142 -1.14447 0.00000 0.00000 -0.00164 -0.00164 -1.14611 D143 0.97881 0.00000 0.00000 -0.00103 -0.00103 0.97778 D144 -2.65460 0.00001 0.00000 -0.00419 -0.00419 -2.65879 D145 3.08790 0.00000 0.00000 -0.00032 -0.00032 3.08758 D146 -1.16269 0.00000 0.00000 -0.00176 -0.00176 -1.16445 D147 0.96059 0.00000 0.00000 -0.00115 -0.00115 0.95944 D148 -2.67282 0.00000 0.00000 -0.00431 -0.00431 -2.67713 D149 3.06968 0.00000 0.00000 -0.00044 -0.00044 3.06923 D150 3.06228 0.00000 0.00000 0.00271 0.00271 3.06499 D151 0.94716 0.00000 0.00000 0.00312 0.00312 0.95028 D152 1.13344 0.00002 0.00000 -0.00007 -0.00007 1.13337 D153 -0.98169 0.00002 0.00000 0.00035 0.00035 -0.98134 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.012804 0.001800 NO RMS Displacement 0.002427 0.001200 NO Predicted change in Energy=-8.075748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784331 -0.471786 2.806810 2 6 0 1.918662 1.814715 2.932027 3 8 0 1.365455 0.665661 3.495372 4 8 0 1.595766 2.911852 3.266919 5 8 0 1.333551 -1.553632 3.022526 6 6 0 5.675351 1.265718 2.218718 7 6 0 5.583680 -0.289374 2.132101 8 1 0 5.561769 1.717117 1.242310 9 1 0 6.662946 1.537880 2.576156 10 1 0 5.422937 -0.613464 1.112717 11 1 0 6.530782 -0.713120 2.449311 12 6 0 4.234043 -0.244703 4.241092 13 1 0 3.738355 -0.788504 5.020942 14 6 0 4.315243 1.147020 4.317952 15 1 0 3.880763 1.655793 5.155782 16 6 0 2.828247 -0.017986 1.859700 17 1 0 3.117388 -0.632238 1.038985 18 6 0 2.908665 1.347821 1.934518 19 1 0 3.272917 2.009733 1.183788 20 6 0 4.517483 -0.859668 3.049425 21 1 0 4.288595 -1.902319 2.930956 22 6 0 4.676081 1.851943 3.199074 23 1 0 4.570342 2.920745 3.196972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293864 0.000000 3 O 1.394045 1.394174 0.000000 4 O 3.419980 1.191690 2.269495 0.000000 5 O 1.191691 3.419986 2.269331 4.479847 0.000000 6 C 4.301721 3.863019 4.534877 4.522333 5.238899 7 C 3.863102 4.301096 4.534756 5.238236 4.522698 8 H 4.637671 4.017075 4.877590 4.610381 5.634252 9 H 5.281368 4.765659 5.446938 5.295401 6.177309 10 H 4.016152 4.635286 4.876101 5.631667 4.610246 11 H 4.766009 5.281535 5.447557 6.177644 5.295870 12 C 2.847775 3.363902 3.100589 4.227689 3.407499 13 H 2.970001 3.801526 3.173738 4.621680 3.219033 14 C 3.362975 2.847842 3.099934 3.408057 4.226362 15 H 3.799907 2.969879 3.172396 3.219736 4.619467 16 C 1.480781 2.309983 2.298381 3.476094 2.438132 17 H 2.219908 3.317850 3.284456 4.454166 2.822318 18 C 2.309976 1.480918 2.298500 2.438275 3.476086 19 H 3.317835 2.219994 3.284564 2.822426 4.454175 20 C 2.771179 3.730948 3.529982 4.775782 3.258793 21 H 2.886724 4.408279 3.931645 5.526341 2.976954 22 C 3.730390 2.770570 3.529206 3.258274 4.775104 23 H 4.407193 2.885290 3.930107 2.975411 5.525151 6 7 8 9 10 6 C 0.000000 7 C 1.560198 0.000000 8 H 1.081681 2.195043 0.000000 9 H 1.084978 2.168146 1.738925 0.000000 10 H 2.195057 1.081673 2.338306 2.882283 0.000000 11 H 2.168118 1.084982 2.881300 2.258441 1.738889 12 C 2.906670 2.504268 3.821555 3.442264 3.366925 13 H 3.977969 3.464066 4.886822 4.465677 4.259422 14 C 2.504150 2.906907 3.367255 2.949294 3.820971 15 H 3.463964 3.978221 4.259671 3.795908 4.886123 16 C 3.143690 2.782133 3.296042 4.199874 2.764958 17 H 3.396642 2.719384 3.396440 4.432074 2.306804 18 C 2.782456 3.142475 2.766675 3.813456 3.292956 19 H 2.719619 3.394823 2.308223 3.695082 3.392462 20 C 2.558905 1.517726 3.316024 3.251958 2.152046 21 H 3.530840 2.217432 4.191994 4.195044 2.500775 22 C 1.517662 2.558790 2.152103 2.105777 3.314952 23 H 2.217462 3.530675 2.500470 2.583935 4.190664 11 12 13 14 15 11 H 0.000000 12 C 2.950407 0.000000 13 H 3.796922 1.072191 0.000000 14 C 3.443916 1.396207 2.138516 0.000000 15 H 4.467587 2.138539 2.452152 1.072185 0.000000 16 C 3.813085 2.774651 3.378676 3.100226 3.843629 17 H 3.694160 3.413296 4.033113 3.918194 4.771357 18 C 4.199074 3.100490 3.844253 2.774804 3.378811 19 H 4.430482 3.918335 4.771846 3.413752 4.033793 20 C 2.105940 1.370617 2.121081 2.382616 3.342109 21 H 2.583327 2.113557 2.431335 3.350066 4.216200 22 C 3.252938 2.382671 3.342229 1.370769 2.121252 23 H 4.196105 3.350125 4.216349 2.113710 2.431575 16 17 18 19 20 16 C 0.000000 17 H 1.065120 0.000000 18 C 1.370217 2.183158 0.000000 19 H 2.183171 2.650504 1.065084 0.000000 20 C 2.231007 2.460459 2.950308 3.641842 0.000000 21 H 2.613602 2.562106 3.668856 4.403221 1.074033 22 C 2.950432 3.642343 2.230919 2.460721 2.720364 23 H 3.668696 4.403597 2.613245 2.562452 3.783660 21 22 23 21 H 0.000000 22 C 3.783717 0.000000 23 H 4.838604 1.074022 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 -1.455978 -1.146810 -0.221716 2 6 0 -1.455826 1.147054 -0.221725 3 8 0 -2.002820 0.000082 0.351837 4 8 0 -1.868800 2.240069 0.012569 5 8 0 -1.868982 -2.239778 0.012753 6 6 0 2.378004 0.780621 -0.522375 7 6 0 2.377742 -0.779576 -0.523844 8 1 0 2.341940 1.170618 -1.530659 9 1 0 3.307846 1.129196 -0.085263 10 1 0 2.340089 -1.167686 -1.532789 11 1 0 3.308145 -1.129242 -0.088792 12 6 0 0.817682 -0.698847 1.433463 13 1 0 0.273665 -1.227321 2.191323 14 6 0 0.817149 0.697360 1.434041 15 1 0 0.272540 1.224830 2.192168 16 6 0 -0.345451 -0.685112 -1.085589 17 1 0 0.058586 -1.325291 -1.834859 18 6 0 -0.345187 0.685105 -1.085555 19 1 0 0.059060 1.325213 -1.834721 20 6 0 1.254284 -1.360324 0.315242 21 1 0 1.094025 -2.419489 0.237575 22 6 0 1.253642 1.360040 0.316304 23 1 0 1.092555 2.419115 0.239268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366598 0.8949204 0.6724727 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6741407751 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368144 A.U. after 11 cycles Convg = 0.4659D-08 -V/T = 2.0019 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 0.000045740 0.000046349 -0.000018554 2 6 0.000052015 -0.000108028 -0.000068840 3 8 0.000013324 0.000073785 0.000003955 4 8 -0.000015208 0.000055835 0.000023121 5 8 -0.000033141 -0.000087176 0.000003754 6 6 -0.000001825 -0.000018656 -0.000010773 7 6 0.000008836 -0.000002990 -0.000004036 8 1 -0.000011876 -0.000008268 0.000002249 9 1 0.000001197 0.000003632 -0.000001178 10 1 0.000000430 0.000007111 -0.000004466 11 1 -0.000006428 -0.000006234 0.000005413 12 6 -0.000031337 0.000070669 0.000122491 13 1 -0.000000793 0.000000023 0.000000089 14 6 0.000002564 0.000004638 -0.000020236 15 1 0.000002478 0.000001700 0.000002051 16 6 0.000024909 0.000025482 -0.000039790 17 1 -0.000012708 0.000018385 0.000023495 18 6 -0.000069058 -0.000028110 0.000062997 19 1 0.000003290 -0.000004092 -0.000001706 20 6 0.000045304 -0.000056664 -0.000105646 21 1 -0.000006503 0.000007020 -0.000011444 22 6 -0.000014748 0.000003443 0.000036508 23 1 0.000003538 0.000002145 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122491 RMS 0.000037307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116679 RMS 0.000012603 Search for a saddle point. Step number 65 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 52 53 54 56 57 58 59 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02610 0.00067 0.00294 0.00625 0.00784 Eigenvalues --- 0.00856 0.00931 0.01067 0.01102 0.01249 Eigenvalues --- 0.01366 0.01514 0.01566 0.02124 0.02161 Eigenvalues --- 0.02311 0.02422 0.02620 0.02929 0.02964 Eigenvalues --- 0.03205 0.03361 0.03407 0.03782 0.03952 Eigenvalues --- 0.04108 0.04428 0.04740 0.05605 0.06060 Eigenvalues --- 0.07168 0.08461 0.09695 0.10038 0.11747 Eigenvalues --- 0.12267 0.13359 0.14245 0.14783 0.17705 Eigenvalues --- 0.19573 0.20319 0.23763 0.25492 0.26091 Eigenvalues --- 0.27411 0.28210 0.28461 0.28995 0.30652 Eigenvalues --- 0.30777 0.31605 0.33832 0.37944 0.38845 Eigenvalues --- 0.39636 0.40432 0.40519 0.40649 0.40881 Eigenvalues --- 0.53111 0.90402 0.93152 Eigenvectors required to have negative eigenvalues: R22 R28 R23 R27 R29 1 0.34080 0.33678 0.25420 0.24412 0.22711 R24 R25 R30 D97 D91 1 0.21835 0.18139 0.16279 -0.12338 0.11888 RFO step: Lambda0=2.967106120D-09 Lambda=-1.93695359D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035756 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 0.00003 0.00000 0.00011 0.00011 2.63447 R2 2.25197 0.00009 0.00000 0.00008 0.00008 2.25205 R3 2.79827 -0.00001 0.00000 -0.00004 -0.00004 2.79823 R4 2.63461 -0.00004 0.00000 -0.00013 -0.00013 2.63448 R5 2.25197 0.00006 0.00000 0.00010 0.00010 2.25207 R6 2.79853 -0.00007 0.00000 -0.00038 -0.00038 2.79814 R7 2.94835 0.00000 0.00000 -0.00003 -0.00003 2.94831 R8 2.04408 0.00000 0.00000 -0.00003 -0.00003 2.04406 R9 2.05031 0.00000 0.00000 0.00001 0.00001 2.05032 R10 2.86797 0.00002 0.00000 0.00009 0.00009 2.86805 R11 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R12 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R13 2.86809 0.00000 0.00000 -0.00006 -0.00006 2.86803 R14 6.22862 -0.00002 0.00000 -0.00275 -0.00275 6.22587 R15 2.02615 0.00000 0.00000 0.00000 0.00000 2.02614 R16 2.63845 -0.00002 0.00000 -0.00003 -0.00003 2.63842 R17 2.59009 0.00012 0.00000 0.00033 0.00033 2.59042 R18 2.02614 0.00000 0.00000 0.00001 0.00001 2.02614 R19 2.59038 -0.00001 0.00000 -0.00005 -0.00005 2.59033 R20 2.01279 -0.00002 0.00000 -0.00009 -0.00009 2.01269 R21 2.58934 -0.00002 0.00000 -0.00008 -0.00008 2.58926 R22 4.21599 0.00000 0.00000 -0.00012 -0.00012 4.21587 R23 4.93899 0.00000 0.00000 -0.00056 -0.00056 4.93844 R24 5.57551 0.00000 0.00000 0.00012 0.00012 5.57563 R25 4.64959 -0.00001 0.00000 0.00022 0.00022 4.64981 R26 2.01272 0.00000 0.00000 -0.00001 -0.00001 2.01271 R27 5.57527 -0.00001 0.00000 0.00003 0.00003 5.57531 R28 4.21583 0.00001 0.00000 0.00038 0.00038 4.21620 R29 4.93832 0.00001 0.00000 0.00057 0.00057 4.93889 R30 4.65009 0.00000 0.00000 0.00010 0.00010 4.65019 R31 2.02963 0.00000 0.00000 -0.00002 -0.00002 2.02961 R32 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 A1 2.13845 0.00002 0.00000 0.00006 0.00006 2.13851 A2 1.85219 -0.00002 0.00000 -0.00008 -0.00008 1.85211 A3 2.29250 0.00000 0.00000 0.00003 0.00003 2.29252 A4 2.13853 -0.00001 0.00000 -0.00004 -0.00004 2.13849 A5 1.85208 0.00002 0.00000 0.00003 0.00003 1.85211 A6 2.29253 0.00000 0.00000 0.00001 0.00001 2.29253 A7 1.93228 -0.00001 0.00000 -0.00003 -0.00003 1.93226 A8 1.93870 0.00000 0.00000 -0.00008 -0.00008 1.93863 A9 1.89842 0.00000 0.00000 0.00005 0.00005 1.89847 A10 1.96295 0.00001 0.00000 0.00007 0.00007 1.96302 A11 1.86323 0.00000 0.00000 0.00001 0.00001 1.86323 A12 1.93132 0.00000 0.00000 -0.00009 -0.00009 1.93123 A13 1.86463 0.00000 0.00000 0.00004 0.00004 1.86468 A14 1.93873 0.00000 0.00000 -0.00013 -0.00013 1.93860 A15 1.89838 0.00001 0.00000 0.00012 0.00012 1.89850 A16 1.96302 0.00000 0.00000 -0.00004 -0.00004 1.96299 A17 1.86318 0.00000 0.00000 0.00006 0.00006 1.86324 A18 1.93117 0.00000 0.00000 0.00007 0.00007 1.93124 A19 1.86477 0.00000 0.00000 -0.00008 -0.00008 1.86470 A20 1.26434 0.00000 0.00000 0.00079 0.00079 1.26513 A21 2.08565 0.00001 0.00000 0.00005 0.00005 2.08570 A22 2.09488 0.00001 0.00000 0.00002 0.00002 2.09490 A23 2.07496 -0.00003 0.00000 -0.00007 -0.00007 2.07489 A24 2.08569 -0.00001 0.00000 0.00000 0.00000 2.08570 A25 2.07485 0.00002 0.00000 0.00005 0.00005 2.07490 A26 2.09495 -0.00001 0.00000 -0.00003 -0.00003 2.09491 A27 2.10305 0.00000 0.00000 -0.00002 -0.00002 2.10304 A28 1.88801 0.00000 0.00000 -0.00006 -0.00006 1.88796 A29 1.64796 0.00000 0.00000 -0.00030 -0.00030 1.64766 A30 1.48148 0.00000 0.00000 -0.00043 -0.00043 1.48105 A31 1.92346 0.00000 0.00000 0.00011 0.00011 1.92356 A32 1.50487 0.00000 0.00000 -0.00033 -0.00033 1.50454 A33 0.97258 0.00000 0.00000 0.00032 0.00032 0.97290 A34 1.23507 0.00000 0.00000 0.00028 0.00028 1.23535 A35 1.56372 0.00000 0.00000 0.00029 0.00029 1.56401 A36 0.69507 0.00000 0.00000 0.00022 0.00022 0.69529 A37 2.21553 0.00001 0.00000 0.00005 0.00005 2.21558 A38 1.31643 0.00000 0.00000 0.00026 0.00026 1.31669 A39 2.14752 0.00001 0.00000 -0.00011 -0.00011 2.14740 A40 2.29625 0.00000 0.00000 0.00016 0.00016 2.29641 A41 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0.00000 0.00000 0.00013 0.00013 2.79280 D92 -2.13813 0.00000 0.00000 -0.00031 -0.00031 -2.13844 D93 -1.75861 0.00000 0.00000 -0.00019 -0.00019 -1.75880 D94 -1.71323 0.00000 0.00000 -0.00005 -0.00005 -1.71329 D95 0.06103 0.00000 0.00000 -0.00007 -0.00007 0.06096 D96 -0.00016 0.00000 0.00000 0.00012 0.00012 -0.00005 D97 -2.72664 0.00000 0.00000 -0.00010 -0.00010 -2.72674 D98 1.73579 0.00000 0.00000 0.00050 0.00050 1.73628 D99 -2.64476 0.00000 0.00000 -0.00018 -0.00018 -2.64494 D100 0.91195 0.00000 0.00000 -0.00040 -0.00040 0.91155 D101 -0.90881 0.00000 0.00000 0.00020 0.00020 -0.90861 D102 2.72648 0.00000 0.00000 0.00005 0.00005 2.72653 D103 0.00000 0.00000 0.00000 -0.00016 -0.00016 -0.00016 D104 -1.82076 0.00000 0.00000 0.00043 0.00043 -1.82033 D105 -1.73737 0.00000 0.00000 0.00071 0.00071 -1.73667 D106 1.81933 0.00000 0.00000 0.00049 0.00049 1.81983 D107 -0.00143 0.00001 0.00000 0.00109 0.00109 -0.00034 D108 -3.06416 0.00000 0.00000 -0.00029 -0.00029 -3.06445 D109 -0.94928 0.00000 0.00000 -0.00036 -0.00036 -0.94963 D110 -0.38996 0.00000 0.00000 0.00014 0.00014 -0.38982 D111 1.72492 0.00000 0.00000 0.00007 0.00007 1.72500 D112 -1.13342 0.00000 0.00000 0.00000 0.00000 -1.13342 D113 0.98147 -0.00001 0.00000 -0.00007 -0.00007 0.98140 D114 2.60965 0.00000 0.00000 -0.00013 -0.00013 2.60952 D115 0.48614 -0.00001 0.00000 -0.00032 -0.00032 0.48582 D116 -2.16156 0.00000 0.00000 0.00005 0.00005 -2.16151 D117 -1.62336 0.00000 0.00000 -0.00045 -0.00045 -1.62381 D118 -0.49120 0.00000 0.00000 -0.00002 -0.00002 -0.49122 D119 -2.61471 0.00000 0.00000 -0.00021 -0.00021 -2.61492 D120 1.02078 0.00000 0.00000 0.00016 0.00016 1.02093 D121 1.55897 0.00000 0.00000 -0.00034 -0.00034 1.55863 D122 -0.04659 0.00000 0.00000 -0.00009 -0.00009 -0.04667 D123 -2.17010 -0.00001 0.00000 -0.00028 -0.00028 -2.17038 D124 1.46539 0.00000 0.00000 0.00009 0.00009 1.46547 D125 2.00358 0.00000 0.00000 -0.00041 -0.00041 2.00318 D126 1.14543 0.00000 0.00000 0.00030 0.00030 1.14574 D127 -0.97808 -0.00001 0.00000 0.00011 0.00011 -0.97797 D128 2.65741 0.00000 0.00000 0.00047 0.00047 2.65788 D129 -3.08758 0.00000 0.00000 -0.00002 -0.00002 -3.08760 D130 1.16372 0.00000 0.00000 0.00032 0.00032 1.16405 D131 -0.95979 -0.00001 0.00000 0.00013 0.00013 -0.95966 D132 2.67570 0.00000 0.00000 0.00050 0.00050 2.67619 D133 -3.06929 0.00000 0.00000 0.00000 0.00000 -3.06929 D134 -2.60941 0.00001 0.00000 0.00001 0.00001 -2.60939 D135 -0.48552 0.00000 0.00000 -0.00016 -0.00016 -0.48567 D136 2.16110 0.00001 0.00000 0.00026 0.00026 2.16136 D137 1.62428 0.00001 0.00000 -0.00022 -0.00022 1.62406 D138 0.04692 0.00000 0.00000 -0.00006 -0.00006 0.04686 D139 2.17081 0.00000 0.00000 -0.00023 -0.00023 2.17058 D140 -1.46576 0.00000 0.00000 0.00019 0.00019 -1.46557 D141 -2.00259 0.00000 0.00000 -0.00029 -0.00029 -2.00287 D142 -1.14611 0.00000 0.00000 0.00024 0.00024 -1.14587 D143 0.97778 -0.00001 0.00000 0.00007 0.00007 0.97785 D144 -2.65879 0.00000 0.00000 0.00048 0.00048 -2.65830 D145 3.08758 0.00000 0.00000 0.00001 0.00001 3.08758 D146 -1.16445 0.00000 0.00000 0.00026 0.00026 -1.16418 D147 0.95944 0.00000 0.00000 0.00009 0.00009 0.95954 D148 -2.67713 0.00000 0.00000 0.00051 0.00051 -2.67662 D149 3.06923 0.00000 0.00000 0.00003 0.00003 3.06927 D150 3.06499 0.00001 0.00000 -0.00029 -0.00029 3.06471 D151 0.95028 0.00000 0.00000 -0.00035 -0.00035 0.94993 D152 1.13337 -0.00001 0.00000 0.00002 0.00002 1.13338 D153 -0.98134 -0.00001 0.00000 -0.00005 -0.00005 -0.98139 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002156 0.001800 NO RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-9.536365D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784549 -0.471951 2.806429 2 6 0 1.918702 1.814501 2.932241 3 8 0 1.365685 0.665337 3.495381 4 8 0 1.595754 2.911573 3.267491 5 8 0 1.333768 -1.553917 3.021763 6 6 0 5.675103 1.265559 2.218410 7 6 0 5.583815 -0.289572 2.132435 8 1 0 5.560669 1.716483 1.241897 9 1 0 6.662874 1.538187 2.575015 10 1 0 5.423653 -0.614017 1.113070 11 1 0 6.530778 -0.713091 2.450359 12 6 0 4.233841 -0.244536 4.241251 13 1 0 3.737951 -0.788215 5.021055 14 6 0 4.315394 1.147155 4.318049 15 1 0 3.881198 1.656066 5.155945 16 6 0 2.828390 -0.017752 1.859458 17 1 0 3.117595 -0.631723 1.038620 18 6 0 2.908523 1.348009 1.934667 19 1 0 3.272753 2.010094 1.184086 20 6 0 4.517264 -0.859626 3.049443 21 1 0 4.288018 -1.902170 2.930830 22 6 0 4.676275 1.851990 3.199163 23 1 0 4.570798 2.920820 3.197098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293837 0.000000 3 O 1.394103 1.394107 0.000000 4 O 3.420008 1.191744 2.269459 0.000000 5 O 1.191731 3.420001 2.269454 4.479913 0.000000 6 C 4.301293 3.862828 4.534535 4.522281 5.238513 7 C 3.862895 4.301147 4.534545 5.238351 4.522430 8 H 4.636388 4.016316 4.876576 4.609970 5.632951 9 H 5.281313 4.765619 5.446940 5.295415 6.177383 10 H 4.016308 4.635921 4.876398 5.632417 4.610171 11 H 4.765671 5.281304 5.447047 6.177407 5.295507 12 C 2.847711 3.363481 3.100082 4.227143 3.407646 13 H 2.969910 3.800913 3.173034 4.620869 3.219249 14 C 3.363283 2.847796 3.099955 3.407827 4.226848 15 H 3.800607 2.970076 3.172826 3.219598 4.620403 16 C 1.480762 2.309881 2.298339 3.476046 2.438166 17 H 2.219840 3.317704 3.284392 4.454079 2.822293 18 C 2.309879 1.480714 2.298308 2.438138 3.476033 19 H 3.317724 2.219855 3.284412 2.822334 4.454087 20 C 2.770754 3.730578 3.529423 4.775428 3.258443 21 H 2.885890 4.407641 3.930756 5.525735 2.976094 22 C 3.730552 2.770714 3.529292 3.258373 4.775356 23 H 4.407573 2.885776 3.930513 2.975891 5.525612 6 7 8 9 10 6 C 0.000000 7 C 1.560179 0.000000 8 H 1.081667 2.194961 0.000000 9 H 1.084981 2.168167 1.738921 0.000000 10 H 2.194951 1.081675 2.338076 2.881828 0.000000 11 H 2.168187 1.084980 2.881722 2.258593 1.738931 12 C 2.906804 2.504309 3.821282 3.443058 3.367148 13 H 3.978111 3.464099 4.886497 4.466591 4.259610 14 C 2.504259 2.906886 3.367128 2.949871 3.821237 15 H 3.464059 3.978194 4.259583 3.796422 4.886438 16 C 3.143169 2.782224 3.294587 4.199552 2.765504 17 H 3.395944 2.719511 3.394703 4.431481 2.307327 18 C 2.782315 3.142924 2.765788 3.813315 3.294002 19 H 2.719457 3.395415 2.307404 3.694632 3.393725 20 C 2.558832 1.517694 3.315457 3.252420 2.152069 21 H 3.530731 2.217430 4.191275 4.195546 2.500651 22 C 1.517707 2.558872 2.152069 2.105851 3.315350 23 H 2.217478 3.530769 2.500616 2.583688 4.191134 11 12 13 14 15 11 H 0.000000 12 C 2.950044 0.000000 13 H 3.796578 1.072188 0.000000 14 C 3.443357 1.396192 2.138531 0.000000 15 H 4.466920 2.138530 2.452188 1.072188 0.000000 16 C 3.813179 2.774826 3.378847 3.100461 3.844073 17 H 3.694515 3.413614 4.033500 3.918390 4.771733 18 C 4.199381 3.100483 3.844112 2.774912 3.378998 19 H 4.431017 3.918329 4.771716 3.413720 4.033758 20 C 2.105851 1.370792 2.121246 2.382705 3.342250 21 H 2.583551 2.113738 2.431565 3.350150 4.216359 22 C 3.252619 2.382671 3.342219 1.370742 2.121210 23 H 4.195766 3.350116 4.216325 2.113682 2.431509 16 17 18 19 20 16 C 0.000000 17 H 1.065070 0.000000 18 C 1.370176 2.183106 0.000000 19 H 2.183058 2.650364 1.065078 0.000000 20 C 2.230944 2.460573 2.950327 3.641930 0.000000 21 H 2.613308 2.562105 3.668653 4.403145 1.074021 22 C 2.950495 3.642288 2.231119 2.460773 2.720398 23 H 3.668852 4.403566 2.613547 2.562531 3.783708 21 22 23 21 H 0.000000 22 C 3.783711 0.000000 23 H 4.838605 1.074024 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 -1.455846 -1.146876 -0.221696 2 6 0 -1.455756 1.146961 -0.221787 3 8 0 -2.002608 0.000084 0.351939 4 8 0 -1.868727 2.240026 0.012558 5 8 0 -1.868881 -2.239887 0.012724 6 6 0 2.377804 0.780163 -0.522982 7 6 0 2.377741 -0.780016 -0.523326 8 1 0 2.340933 1.169345 -1.531537 9 1 0 3.307919 1.129223 -0.086831 10 1 0 2.340626 -1.168732 -1.532059 11 1 0 3.307904 -1.129370 -0.087516 12 6 0 0.817401 -0.698274 1.433769 13 1 0 0.273160 -1.226383 2.191721 14 6 0 0.817332 0.697918 1.433922 15 1 0 0.273050 1.225805 2.191998 16 6 0 -0.345416 -0.685109 -1.085624 17 1 0 0.058615 -1.325256 -1.834854 18 6 0 -0.345369 0.685067 -1.085621 19 1 0 0.058860 1.325108 -1.834845 20 6 0 1.253929 -1.360238 0.315593 21 1 0 1.093241 -2.419335 0.238048 22 6 0 1.253894 1.360160 0.315985 23 1 0 1.093140 2.419270 0.238712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366084 0.8949781 0.6725145 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6810771364 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368222 A.U. after 9 cycles Convg = 0.5685D-08 -V/T = 2.0019 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 -0.000002409 0.000000151 0.000003624 2 6 -0.000010991 0.000026040 0.000023029 3 8 -0.000014313 -0.000003173 0.000012239 4 8 0.000001718 -0.000013238 -0.000006374 5 8 -0.000002391 -0.000004841 -0.000000295 6 6 0.000002240 0.000001889 0.000006003 7 6 -0.000002985 0.000007067 -0.000000865 8 1 -0.000001364 0.000003055 -0.000003420 9 1 -0.000000253 -0.000000055 -0.000000074 10 1 -0.000000403 -0.000004495 0.000001695 11 1 0.000000973 0.000003286 -0.000000559 12 6 0.000002764 -0.000021960 -0.000038129 13 1 0.000000495 -0.000000738 -0.000001383 14 6 0.000002733 0.000000934 -0.000000376 15 1 -0.000001865 -0.000000334 -0.000001360 16 6 0.000002356 0.000007150 0.000009290 17 1 0.000006715 -0.000001256 -0.000007803 18 6 0.000021336 -0.000010435 -0.000029115 19 1 -0.000000354 0.000005784 0.000002124 20 6 -0.000008027 0.000014526 0.000034153 21 1 0.000000154 -0.000003131 0.000004520 22 6 0.000004070 -0.000005828 -0.000002262 23 1 -0.000000197 -0.000000399 -0.000004661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038129 RMS 0.000010310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037673 RMS 0.000003713 Search for a saddle point. Step number 66 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 52 53 54 56 57 58 59 60 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02643 -0.00042 0.00289 0.00625 0.00780 Eigenvalues --- 0.00849 0.00934 0.01062 0.01090 0.01260 Eigenvalues --- 0.01364 0.01519 0.01570 0.02123 0.02166 Eigenvalues --- 0.02316 0.02418 0.02632 0.02905 0.02975 Eigenvalues --- 0.03212 0.03353 0.03405 0.03780 0.03963 Eigenvalues --- 0.04108 0.04437 0.04746 0.05610 0.06064 Eigenvalues --- 0.07169 0.08470 0.09704 0.10045 0.11763 Eigenvalues --- 0.12270 0.13369 0.14272 0.14805 0.17708 Eigenvalues --- 0.19598 0.20351 0.23800 0.25527 0.26123 Eigenvalues --- 0.27437 0.28271 0.28513 0.29029 0.30655 Eigenvalues --- 0.30828 0.31649 0.33856 0.38006 0.38901 Eigenvalues --- 0.39637 0.40433 0.40521 0.40652 0.40894 Eigenvalues --- 0.53113 0.90963 0.93781 Eigenvectors required to have negative eigenvalues: R22 R28 R23 R27 R29 1 0.33916 0.33629 0.24940 0.24455 0.22675 R24 R25 R30 D97 D91 1 0.21631 0.18052 0.16067 -0.12440 0.12007 RFO step: Lambda0=1.268815476D-09 Lambda=-4.20339255D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.03753911 RMS(Int)= 0.00239578 Iteration 2 RMS(Cart)= 0.00248151 RMS(Int)= 0.00044491 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00044489 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63447 0.00001 0.00000 0.00402 0.00420 2.63867 R2 2.25205 0.00001 0.00000 0.00008 0.00008 2.25213 R3 2.79823 0.00001 0.00000 0.00437 0.00427 2.80250 R4 2.63448 0.00001 0.00000 0.00375 0.00394 2.63842 R5 2.25207 -0.00001 0.00000 -0.00302 -0.00302 2.24905 R6 2.79814 0.00003 0.00000 0.01501 0.01497 2.81312 R7 2.94831 0.00000 0.00000 -0.00204 -0.00081 2.94750 R8 2.04406 0.00000 0.00000 0.00160 0.00277 2.04682 R9 2.05032 0.00000 0.00000 -0.00050 -0.00050 2.04982 R10 2.86805 -0.00001 0.00000 -0.00198 -0.00172 2.86633 R11 2.04407 0.00000 0.00000 -0.00017 -0.00017 2.04390 R12 2.05031 0.00000 0.00000 0.00011 0.00011 2.05043 R13 2.86803 0.00000 0.00000 -0.00010 0.00088 2.86891 R14 6.22587 0.00000 0.00000 -0.23885 -0.24053 5.98534 R15 2.02614 0.00000 0.00000 -0.00025 -0.00025 2.02590 R16 2.63842 0.00001 0.00000 0.00005 0.00034 2.63876 R17 2.59042 -0.00004 0.00000 -0.01156 -0.01139 2.57903 R18 2.02614 0.00000 0.00000 -0.00004 -0.00004 2.02610 R19 2.59033 0.00000 0.00000 0.00265 0.00277 2.59310 R20 2.01269 0.00001 0.00000 0.00293 0.00301 2.01570 R21 2.58926 0.00000 0.00000 0.00023 0.00126 2.59052 R22 4.21587 0.00000 0.00000 -0.00675 -0.00687 4.20900 R23 4.93844 0.00000 0.00000 -0.00375 -0.00371 4.93473 R24 5.57563 0.00000 0.00000 -0.03280 -0.03345 5.54218 R25 4.64981 0.00000 0.00000 0.01014 0.01085 4.66066 R26 2.01271 0.00000 0.00000 0.00043 0.00076 2.01347 R27 5.57531 0.00000 0.00000 0.01093 0.00948 5.58479 R28 4.21620 0.00000 0.00000 -0.01967 -0.01991 4.19630 R29 4.93889 0.00000 0.00000 -0.00882 -0.00871 4.93018 R30 4.65019 0.00000 0.00000 -0.04208 -0.04159 4.60860 R31 2.02961 0.00000 0.00000 0.00012 0.00062 2.03023 R32 2.02961 0.00000 0.00000 0.00044 0.00079 2.03040 A1 2.13851 0.00000 0.00000 -0.00060 -0.00053 2.13798 A2 1.85211 0.00001 0.00000 0.00251 0.00236 1.85447 A3 2.29252 0.00000 0.00000 -0.00192 -0.00184 2.29068 A4 2.13849 0.00000 0.00000 0.00023 0.00025 2.13874 A5 1.85211 0.00000 0.00000 0.00192 0.00185 1.85397 A6 2.29253 0.00000 0.00000 -0.00208 -0.00206 2.29047 A7 1.93226 -0.00001 0.00000 -0.00282 -0.00253 1.92973 A8 1.93863 0.00000 0.00000 0.00201 0.00274 1.94136 A9 1.89847 0.00000 0.00000 0.00026 0.00110 1.89957 A10 1.96302 0.00000 0.00000 -0.00401 -0.00596 1.95706 A11 1.86323 0.00000 0.00000 -0.00074 -0.00139 1.86185 A12 1.93123 0.00000 0.00000 -0.00437 -0.00376 1.92747 A13 1.86468 0.00000 0.00000 0.00732 0.00780 1.87248 A14 1.93860 0.00000 0.00000 0.00501 0.00538 1.94398 A15 1.89850 0.00000 0.00000 -0.00488 -0.00418 1.89432 A16 1.96299 0.00000 0.00000 0.00337 0.00166 1.96465 A17 1.86324 0.00000 0.00000 0.00105 0.00075 1.86399 A18 1.93124 0.00000 0.00000 -0.00067 -0.00005 1.93119 A19 1.86470 0.00000 0.00000 -0.00451 -0.00415 1.86054 A20 1.26513 0.00000 0.00000 0.06189 0.06161 1.32674 A21 2.08570 0.00000 0.00000 -0.00048 -0.00034 2.08536 A22 2.09490 0.00000 0.00000 0.00344 0.00357 2.09846 A23 2.07489 0.00001 0.00000 -0.00162 -0.00193 2.07296 A24 2.08570 0.00000 0.00000 0.00028 0.00043 2.08612 A25 2.07490 0.00000 0.00000 0.00149 0.00113 2.07603 A26 2.09491 0.00000 0.00000 -0.00369 -0.00351 2.09140 A27 2.10304 0.00000 0.00000 0.00238 0.00253 2.10556 A28 1.88796 0.00000 0.00000 0.00195 0.00198 1.88993 A29 1.64766 0.00000 0.00000 -0.01794 -0.01742 1.63024 A30 1.48105 0.00000 0.00000 -0.03298 -0.03242 1.44863 A31 1.92356 0.00000 0.00000 0.03085 0.03104 1.95460 A32 1.50454 0.00000 0.00000 -0.05284 -0.05344 1.45110 A33 0.97290 0.00000 0.00000 0.03010 0.03091 1.00381 A34 1.23535 0.00000 0.00000 0.03020 0.03006 1.26541 A35 1.56401 0.00000 0.00000 0.02626 0.02617 1.59018 A36 0.69529 0.00000 0.00000 0.02088 0.02104 0.71633 A37 2.21558 0.00000 0.00000 -0.00485 -0.00495 2.21063 A38 1.31669 0.00000 0.00000 0.02313 0.02370 1.34039 A39 2.14740 0.00000 0.00000 -0.03184 -0.03222 2.11518 A40 2.29641 0.00000 0.00000 0.00822 0.00669 2.30310 A41 1.07335 0.00000 0.00000 0.00503 0.00500 1.07835 A42 1.49171 0.00000 0.00000 0.00532 0.00540 1.49711 A43 1.88800 0.00000 0.00000 -0.00349 -0.00368 1.88433 A44 2.10312 0.00000 0.00000 -0.00947 -0.00917 2.09395 A45 1.92376 0.00000 0.00000 -0.02367 -0.02347 1.90029 A46 1.64752 0.00000 0.00000 0.02803 0.02861 1.67613 A47 1.48082 0.00000 0.00000 0.04179 0.04235 1.52317 A48 2.21548 0.00000 0.00000 0.01124 0.01112 2.22660 A49 2.29637 0.00000 0.00000 -0.00654 -0.00769 2.28868 A50 2.14713 0.00000 0.00000 0.03421 0.03357 2.18070 A51 1.31688 0.00000 0.00000 -0.03076 -0.03016 1.28673 A52 1.07338 0.00000 0.00000 -0.00154 -0.00145 1.07193 A53 1.49169 0.00000 0.00000 -0.00098 -0.00084 1.49085 A54 2.09680 0.00000 0.00000 -0.00935 -0.00986 2.08694 A55 1.63882 0.00000 0.00000 0.00960 0.00927 1.64809 A56 1.44162 0.00000 0.00000 -0.00649 -0.00637 1.43525 A57 1.44430 0.00000 0.00000 0.02577 0.02506 1.46936 A58 2.03518 0.00000 0.00000 0.00413 0.00477 2.03995 A59 1.70914 0.00000 0.00000 0.00160 0.00175 1.71089 A60 2.15477 0.00000 0.00000 0.00342 0.00294 2.15770 A61 1.45052 0.00000 0.00000 -0.01449 -0.01426 1.43626 A62 2.07996 0.00000 0.00000 0.00020 0.00009 2.08005 A63 0.81170 0.00000 0.00000 -0.00229 -0.00194 0.80977 A64 1.44873 0.00000 0.00000 0.01744 0.01766 1.46639 A65 2.17514 0.00000 0.00000 -0.00206 -0.00221 2.17293 A66 2.09677 0.00000 0.00000 0.01174 0.01158 2.10835 A67 1.44436 0.00000 0.00000 -0.02606 -0.02645 1.41791 A68 1.63876 0.00000 0.00000 -0.00923 -0.00949 1.62927 A69 1.44146 0.00000 0.00000 0.00689 0.00699 1.44845 A70 2.03523 0.00000 0.00000 -0.00720 -0.00691 2.02832 A71 1.45040 0.00000 0.00000 0.01068 0.01089 1.46129 A72 1.70911 0.00000 0.00000 -0.00517 -0.00514 1.70397 A73 2.15471 0.00000 0.00000 -0.00323 -0.00391 2.15081 A74 2.07994 0.00000 0.00000 -0.00080 -0.00091 2.07903 A75 0.81163 0.00000 0.00000 0.00858 0.00894 0.82057 A76 2.17519 0.00000 0.00000 0.01057 0.01043 2.18561 A77 1.44897 0.00000 0.00000 -0.01602 -0.01568 1.43329 A78 3.60757 0.00000 0.00000 -0.05046 -0.05091 3.55666 A79 3.39485 0.00000 0.00000 -0.01327 -0.01313 3.38173 D1 -3.00458 0.00000 0.00000 0.00380 0.00342 -3.00116 D2 0.14655 0.00000 0.00000 0.00404 0.00374 0.15029 D3 -2.84574 0.00000 0.00000 -0.00978 -0.00966 -2.85540 D4 -0.08745 0.00000 0.00000 -0.01223 -0.01195 -0.09940 D5 1.83526 0.00000 0.00000 -0.00896 -0.00962 1.82564 D6 2.21986 0.00000 0.00000 -0.01504 -0.01580 2.20407 D7 0.76700 0.00000 0.00000 -0.00404 -0.00379 0.76321 D8 0.30656 0.00000 0.00000 -0.00952 -0.00932 0.29724 D9 3.06485 0.00000 0.00000 -0.01197 -0.01160 3.05325 D10 -1.29562 0.00000 0.00000 -0.00870 -0.00928 -1.30490 D11 -0.91102 0.00000 0.00000 -0.01478 -0.01545 -0.92647 D12 -2.36389 0.00000 0.00000 -0.00378 -0.00345 -2.36733 D13 3.00458 0.00000 0.00000 -0.00196 -0.00176 3.00281 D14 -0.14658 0.00000 0.00000 0.00493 0.00509 -0.14148 D15 0.08753 0.00000 0.00000 -0.01244 -0.01243 0.07510 D16 2.84588 0.00000 0.00000 -0.01357 -0.01358 2.83230 D17 -0.76693 0.00000 0.00000 -0.00187 -0.00238 -0.76932 D18 -1.83516 0.00000 0.00000 -0.01353 -0.01306 -1.84822 D19 -2.21967 0.00000 0.00000 -0.01995 -0.01948 -2.23915 D20 -3.06480 0.00000 0.00000 -0.00469 -0.00472 -3.06952 D21 -0.30645 0.00000 0.00000 -0.00581 -0.00587 -0.31232 D22 2.36392 0.00000 0.00000 0.00589 0.00532 2.36925 D23 1.29570 0.00000 0.00000 -0.00578 -0.00536 1.29034 D24 0.91119 0.00000 0.00000 -0.01219 -0.01178 0.89941 D25 -0.00021 0.00000 0.00000 0.11647 0.11634 0.11613 D26 2.04557 0.00000 0.00000 0.11769 0.11782 2.16339 D27 -2.17558 0.00000 0.00000 0.11096 0.11096 -2.06461 D28 -2.04598 0.00000 0.00000 0.11604 0.11577 -1.93021 D29 -0.00020 0.00000 0.00000 0.11726 0.11725 0.11705 D30 2.06184 0.00000 0.00000 0.11054 0.11039 2.17223 D31 2.17519 0.00000 0.00000 0.10922 0.10900 2.28419 D32 -2.06222 0.00000 0.00000 0.11045 0.11049 -1.95173 D33 -0.00018 0.00000 0.00000 0.10372 0.10363 0.10345 D34 1.03451 0.00000 0.00000 0.00304 0.00199 1.03649 D35 3.10167 0.00000 0.00000 0.00402 0.00398 3.10565 D36 -1.15873 0.00000 0.00000 0.01003 0.01051 -1.14822 D37 0.56522 0.00000 0.00000 -0.07930 -0.07922 0.48600 D38 -0.79013 0.00000 0.00000 -0.07272 -0.07225 -0.86238 D39 -1.20623 0.00000 0.00000 -0.06985 -0.06946 -1.27569 D40 -1.60883 0.00000 0.00000 -0.08256 -0.08189 -1.69072 D41 -2.97600 0.00000 0.00000 -0.06966 -0.06937 -3.04536 D42 2.74468 0.00000 0.00000 -0.08300 -0.08290 2.66177 D43 1.38933 0.00000 0.00000 -0.07642 -0.07594 1.31339 D44 0.97323 0.00000 0.00000 -0.07355 -0.07315 0.90008 D45 0.57063 0.00000 0.00000 -0.08627 -0.08558 0.48505 D46 -0.79654 0.00000 0.00000 -0.07336 -0.07305 -0.86959 D47 -1.51662 0.00000 0.00000 -0.08201 -0.08211 -1.59873 D48 -2.87196 0.00000 0.00000 -0.07543 -0.07514 -2.94711 D49 2.99512 0.00000 0.00000 -0.07256 -0.07236 2.92276 D50 2.59252 0.00000 0.00000 -0.08527 -0.08478 2.50773 D51 1.22535 0.00000 0.00000 -0.07237 -0.07226 1.15310 D52 -0.56497 0.00000 0.00000 -0.07669 -0.07668 -0.64165 D53 1.20655 0.00000 0.00000 -0.07074 -0.07096 1.13559 D54 1.60925 0.00000 0.00000 -0.07891 -0.07937 1.52988 D55 0.79047 0.00000 0.00000 -0.07542 -0.07574 0.71474 D56 2.97624 0.00000 0.00000 -0.06345 -0.06373 2.91252 D57 -2.74438 0.00000 0.00000 -0.08528 -0.08498 -2.82936 D58 -0.97286 0.00000 0.00000 -0.07934 -0.07927 -1.05213 D59 -0.57016 0.00000 0.00000 -0.08750 -0.08768 -0.65784 D60 -1.38894 0.00000 0.00000 -0.08401 -0.08404 -1.47298 D61 0.79683 0.00000 0.00000 -0.07204 -0.07204 0.72480 D62 1.51689 0.00000 0.00000 -0.08363 -0.08351 1.43338 D63 -2.99477 0.00000 0.00000 -0.07768 -0.07780 -3.07257 D64 -2.59208 0.00000 0.00000 -0.08585 -0.08621 -2.67828 D65 2.87234 0.00000 0.00000 -0.08236 -0.08257 2.78976 D66 -1.22508 0.00000 0.00000 -0.07039 -0.07056 -1.29564 D67 -2.01253 0.00000 0.00000 -0.02175 -0.02126 -2.03379 D68 1.81477 0.00000 0.00000 -0.04723 -0.04617 1.76860 D69 -0.43135 0.00000 0.00000 0.00331 0.00273 -0.42862 D70 -0.69596 0.00000 0.00000 -0.00086 -0.00157 -0.69753 D71 0.75939 0.00000 0.00000 -0.02143 -0.02093 0.73846 D72 0.00001 0.00000 0.00000 0.01282 0.01280 0.01281 D73 -2.89117 0.00000 0.00000 0.02186 0.02185 -2.86932 D74 2.89108 0.00000 0.00000 0.01923 0.01914 2.91022 D75 -0.00011 0.00000 0.00000 0.02826 0.02819 0.02808 D76 -2.79284 0.00000 0.00000 0.01011 0.00968 -2.78316 D77 1.75867 0.00000 0.00000 0.00000 0.00005 1.75872 D78 1.71295 0.00000 0.00000 0.02418 0.02429 1.73724 D79 2.13840 0.00000 0.00000 -0.01375 -0.01363 2.12477 D80 -0.06102 0.00000 0.00000 -0.00265 -0.00258 -0.06360 D81 0.60063 0.00000 0.00000 0.00425 0.00387 0.60450 D82 -1.13105 0.00000 0.00000 -0.00586 -0.00575 -1.13680 D83 -1.17677 0.00000 0.00000 0.01832 0.01848 -1.15829 D84 -0.75132 0.00000 0.00000 -0.01961 -0.01944 -0.77075 D85 -2.95074 0.00000 0.00000 -0.00851 -0.00838 -2.95913 D86 -0.60055 0.00000 0.00000 0.00694 0.00724 -0.59331 D87 0.75140 0.00000 0.00000 -0.02024 -0.02030 0.73109 D88 1.13103 0.00000 0.00000 -0.00436 -0.00450 1.12654 D89 1.17655 0.00000 0.00000 0.02359 0.02347 1.20002 D90 2.95080 0.00000 0.00000 -0.00161 -0.00165 2.94914 D91 2.79280 0.00000 0.00000 0.01543 0.01574 2.80853 D92 -2.13844 0.00000 0.00000 -0.01174 -0.01180 -2.15024 D93 -1.75880 0.00000 0.00000 0.00414 0.00400 -1.75480 D94 -1.71329 0.00000 0.00000 0.03209 0.03197 -1.68132 D95 0.06096 0.00000 0.00000 0.00689 0.00684 0.06780 D96 -0.00005 0.00000 0.00000 0.01502 0.01480 0.01475 D97 -2.72674 0.00000 0.00000 0.02243 0.02220 -2.70454 D98 1.73628 0.00000 0.00000 0.06792 0.06772 1.80400 D99 -2.64494 0.00000 0.00000 -0.03487 -0.03440 -2.67935 D100 0.91155 0.00000 0.00000 -0.02746 -0.02700 0.88455 D101 -0.90861 0.00000 0.00000 0.01802 0.01851 -0.89010 D102 2.72653 0.00000 0.00000 0.01457 0.01460 2.74113 D103 -0.00016 0.00000 0.00000 0.02198 0.02200 0.02184 D104 -1.82033 0.00000 0.00000 0.06746 0.06752 -1.75281 D105 -1.73667 0.00000 0.00000 0.05607 0.05582 -1.68085 D106 1.81983 0.00000 0.00000 0.06348 0.06322 1.88304 D107 -0.00034 0.00000 0.00000 0.10896 0.10873 0.10839 D108 -3.06445 0.00000 0.00000 -0.03703 -0.03633 -3.10078 D109 -0.94963 0.00000 0.00000 -0.04438 -0.04420 -0.99384 D110 -0.38982 0.00000 0.00000 0.01896 0.01952 -0.37030 D111 1.72500 0.00000 0.00000 0.01162 0.01164 1.73664 D112 -1.13342 0.00000 0.00000 0.00754 0.00817 -1.12526 D113 0.98140 0.00000 0.00000 0.00020 0.00029 0.98169 D114 2.60952 0.00000 0.00000 -0.00714 -0.00711 2.60242 D115 0.48582 0.00000 0.00000 -0.02261 -0.02243 0.46339 D116 -2.16151 0.00000 0.00000 0.02632 0.02635 -2.13516 D117 -1.62381 0.00000 0.00000 -0.03232 -0.03242 -1.65623 D118 -0.49122 0.00000 0.00000 -0.00093 -0.00029 -0.49150 D119 -2.61492 0.00000 0.00000 -0.01640 -0.01561 -2.63053 D120 1.02093 0.00000 0.00000 0.03254 0.03317 1.05410 D121 1.55863 0.00000 0.00000 -0.02610 -0.02560 1.53304 D122 -0.04667 0.00000 0.00000 -0.01286 -0.01250 -0.05917 D123 -2.17038 0.00000 0.00000 -0.02833 -0.02782 -2.19820 D124 1.46547 0.00000 0.00000 0.02060 0.02096 1.48643 D125 2.00318 0.00000 0.00000 -0.03804 -0.03781 1.96537 D126 1.14574 0.00000 0.00000 0.03058 0.03035 1.17609 D127 -0.97797 0.00000 0.00000 0.01511 0.01502 -0.96294 D128 2.65788 0.00000 0.00000 0.06405 0.06381 2.72169 D129 -3.08760 0.00000 0.00000 0.00541 0.00504 -3.08256 D130 1.16405 0.00000 0.00000 0.03011 0.02988 1.19393 D131 -0.95966 0.00000 0.00000 0.01464 0.01456 -0.94510 D132 2.67619 0.00000 0.00000 0.06358 0.06334 2.73954 D133 -3.06929 0.00000 0.00000 0.00494 0.00457 -3.06472 D134 -2.60939 0.00000 0.00000 -0.01714 -0.01668 -2.62607 D135 -0.48567 0.00000 0.00000 -0.02922 -0.02931 -0.51499 D136 2.16136 0.00000 0.00000 0.01596 0.01571 2.17707 D137 1.62406 0.00000 0.00000 -0.04014 -0.04010 1.58396 D138 0.04686 0.00000 0.00000 -0.01969 -0.01969 0.02716 D139 2.17058 0.00000 0.00000 -0.03177 -0.03233 2.13825 D140 -1.46557 0.00000 0.00000 0.01341 0.01270 -1.45288 D141 -2.00287 0.00000 0.00000 -0.04270 -0.04312 -2.04599 D142 -1.14587 0.00000 0.00000 0.03015 0.03079 -1.11508 D143 0.97785 0.00000 0.00000 0.01807 0.01815 0.99600 D144 -2.65830 0.00000 0.00000 0.06325 0.06318 -2.59513 D145 3.08758 0.00000 0.00000 0.00714 0.00737 3.09495 D146 -1.16418 0.00000 0.00000 0.03033 0.03096 -1.13322 D147 0.95954 0.00000 0.00000 0.01825 0.01833 0.97786 D148 -2.67662 0.00000 0.00000 0.06343 0.06335 -2.61326 D149 3.06927 0.00000 0.00000 0.00732 0.00754 3.07681 D150 3.06471 0.00000 0.00000 -0.03442 -0.03456 3.03014 D151 0.94993 0.00000 0.00000 -0.04370 -0.04370 0.90623 D152 1.13338 0.00000 0.00000 0.00793 0.00770 1.14108 D153 -0.98139 0.00000 0.00000 -0.00135 -0.00144 -0.98283 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.216157 0.001800 NO RMS Displacement 0.037661 0.001200 NO Predicted change in Energy=-9.857373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791628 -0.482613 2.766325 2 6 0 1.904948 1.800380 2.975641 3 8 0 1.355532 0.626276 3.494270 4 8 0 1.569988 2.881263 3.344345 5 8 0 1.346466 -1.575086 2.935627 6 6 0 5.657190 1.248517 2.178298 7 6 0 5.598214 -0.310081 2.167734 8 1 0 5.472496 1.654733 1.191357 9 1 0 6.657363 1.559253 2.460630 10 1 0 5.499914 -0.694162 1.161433 11 1 0 6.534611 -0.693365 2.559603 12 6 0 4.216444 -0.234788 4.240788 13 1 0 3.700823 -0.761636 5.019167 14 6 0 4.334476 1.154717 4.312947 15 1 0 3.918580 1.677492 5.151566 16 6 0 2.844838 0.012389 1.847047 17 1 0 3.155228 -0.572455 1.010755 18 6 0 2.907450 1.377150 1.959812 19 1 0 3.255169 2.073907 1.232575 20 6 0 4.498315 -0.857526 3.059550 21 1 0 4.250257 -1.896312 2.942846 22 6 0 4.696923 1.849862 3.186731 23 1 0 4.616500 2.921288 3.185108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295368 0.000000 3 O 1.396323 1.396193 0.000000 4 O 3.420365 1.190146 2.270118 0.000000 5 O 1.191776 3.421590 2.271158 4.480632 0.000000 6 C 4.276115 3.875516 4.541280 4.553103 5.208515 7 C 3.857223 4.329777 4.542775 5.272162 4.501917 8 H 4.538454 3.991526 4.828097 4.622694 5.522530 9 H 5.285645 4.786316 5.481630 5.330107 6.185090 10 H 4.046210 4.736863 4.935745 5.743961 4.601622 11 H 4.752161 5.275000 5.425671 6.167760 5.275953 12 C 2.848718 3.329492 3.079535 4.185345 3.425875 13 H 2.966172 3.736989 3.122818 4.540506 3.247435 14 C 3.396905 2.847433 3.134260 3.400228 4.275166 15 H 3.857377 2.967231 3.228142 3.198593 4.701640 16 C 1.483020 2.313878 2.303960 3.478158 2.439304 17 H 2.224748 3.324804 3.292978 4.459461 2.825248 18 C 2.313924 1.488638 2.307991 2.442968 3.479165 19 H 3.321165 2.221755 3.289304 2.819793 4.456309 20 C 2.748217 3.714439 3.502532 4.757600 3.234873 21 H 2.841577 4.378023 3.879040 5.492747 2.921514 22 C 3.749390 2.800381 3.571643 3.296416 4.797801 23 H 4.443177 2.941568 3.999571 3.050933 5.565317 6 7 8 9 10 6 C 0.000000 7 C 1.559749 0.000000 8 H 1.083132 2.197637 0.000000 9 H 1.084718 2.168408 1.738987 0.000000 10 H 2.198352 1.081583 2.349246 2.847012 0.000000 11 H 2.164755 1.085038 2.917833 2.258130 1.739390 12 C 2.920584 2.492491 3.800919 3.513635 3.367602 13 H 3.992320 3.454659 4.861048 4.546841 4.257157 14 C 2.512986 2.888703 3.359975 2.998422 3.835184 15 H 3.470895 3.959150 4.254225 3.841360 4.903725 16 C 3.089833 2.790682 3.167304 4.159882 2.831732 17 H 3.307402 2.715809 3.219117 4.348708 2.352672 18 C 2.761403 3.182795 2.692032 3.787588 3.413006 19 H 2.710233 3.470990 2.256976 3.653478 3.564568 20 C 2.560276 1.518160 3.278814 3.295605 2.152379 21 H 3.529015 2.221242 4.143852 4.238823 2.486009 22 C 1.516795 2.552652 2.149676 2.110687 3.349430 23 H 2.212434 3.527117 2.512355 2.558345 4.236408 11 12 13 14 15 11 H 0.000000 12 C 2.900099 0.000000 13 H 3.752928 1.072058 0.000000 14 C 3.366038 1.396374 2.138380 0.000000 15 H 4.379823 2.138937 2.452405 1.072168 0.000000 16 C 3.823643 2.769909 3.375525 3.099129 3.852965 17 H 3.719379 3.416623 4.049793 3.908737 4.774022 18 C 4.219369 3.084584 3.816215 2.761000 3.361529 19 H 4.491495 3.911964 4.751545 3.390945 3.994464 20 C 2.103187 1.364763 2.117849 2.376335 3.337505 21 H 2.610025 2.108664 2.429090 3.345602 4.214325 22 C 3.199748 2.384882 3.342148 1.372209 2.120402 23 H 4.139579 3.351913 4.214993 2.114789 2.429214 16 17 18 19 20 16 C 0.000000 17 H 1.066662 0.000000 18 C 1.370843 2.182445 0.000000 19 H 2.189933 2.657522 1.065482 0.000000 20 C 2.227308 2.466315 2.955343 3.671042 0.000000 21 H 2.611344 2.585471 3.672199 4.435974 1.074351 22 C 2.932795 3.602682 2.220585 2.438765 2.717641 23 H 3.659356 4.366848 2.608938 2.526590 3.782746 21 22 23 21 H 0.000000 22 C 3.780584 0.000000 23 H 4.837571 1.074441 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 -1.443734 -1.158986 -0.229646 2 6 0 -1.471346 1.136143 -0.211331 3 8 0 -2.009991 -0.022552 0.351379 4 8 0 -1.898398 2.221366 0.026085 5 8 0 -1.846793 -2.258823 -0.010030 6 6 0 2.366953 0.748876 -0.581620 7 6 0 2.390326 -0.806036 -0.461131 8 1 0 2.264911 1.060826 -1.613827 9 1 0 3.314930 1.141700 -0.229993 10 1 0 2.417101 -1.276624 -1.434605 11 1 0 3.299588 -1.098490 0.053671 12 6 0 0.798740 -0.644702 1.450240 13 1 0 0.233114 -1.136157 2.216951 14 6 0 0.836400 0.750626 1.411494 15 1 0 0.309119 1.314304 2.155663 16 6 0 -0.327871 -0.678228 -1.079982 17 1 0 0.097595 -1.309845 -1.826846 18 6 0 -0.348188 0.692464 -1.081796 19 1 0 0.036546 1.346974 -1.829356 20 6 0 1.233661 -1.344043 0.361965 21 1 0 1.053286 -2.402007 0.312897 22 6 0 1.277273 1.371693 0.270063 23 1 0 1.141981 2.432534 0.166447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2381956 0.8937418 0.6715167 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5580457029 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610067808 A.U. after 13 cycles Convg = 0.4854D-08 -V/T = 2.0019 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 0.000454164 0.000954964 -0.000599192 2 6 0.001567018 -0.003730546 -0.003217522 3 8 0.002260027 0.000391302 -0.002081534 4 8 -0.000245215 0.001817936 0.001004679 5 8 0.000116372 0.000181665 0.000175398 6 6 -0.000288604 -0.000673774 -0.001205920 7 6 0.000520842 -0.000536164 0.000010105 8 1 0.000625794 -0.000458385 0.000769409 9 1 0.000044510 -0.000180393 0.000301227 10 1 -0.000170436 0.000803745 -0.000324811 11 1 -0.000064334 -0.000449093 -0.000093653 12 6 -0.000838482 0.003486832 0.005366238 13 1 0.000067423 0.000051244 0.000232047 14 6 0.000026515 -0.000127148 -0.000126071 15 1 0.000141150 0.000055151 0.000114535 16 6 -0.001028074 -0.000419709 -0.000965796 17 1 -0.000881530 0.000271896 0.000941885 18 6 -0.002621072 0.001015752 0.004241716 19 1 -0.000140171 -0.000956196 -0.000364471 20 6 0.001676355 -0.002608757 -0.004543473 21 1 0.000108703 0.000353747 -0.000482368 22 6 -0.001160660 0.000915622 0.000486637 23 1 -0.000170294 -0.000159692 0.000360937 ------------------------------------------------------------------- Cartesian Forces: Max 0.005366238 RMS 0.001489090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005435869 RMS 0.000541850 Search for a saddle point. Step number 67 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 16 17 23 24 31 38 39 51 54 55 56 59 60 63 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02872 0.00066 0.00281 0.00376 0.00790 Eigenvalues --- 0.00863 0.00938 0.01071 0.01088 0.01259 Eigenvalues --- 0.01384 0.01485 0.01572 0.02121 0.02183 Eigenvalues --- 0.02331 0.02420 0.02679 0.02929 0.03104 Eigenvalues --- 0.03213 0.03366 0.03412 0.03772 0.03971 Eigenvalues --- 0.04115 0.04539 0.04775 0.05640 0.06069 Eigenvalues --- 0.07176 0.08510 0.09764 0.10099 0.11828 Eigenvalues --- 0.12264 0.13408 0.14348 0.14825 0.17764 Eigenvalues --- 0.19842 0.20511 0.23822 0.25763 0.26451 Eigenvalues --- 0.27623 0.28539 0.29111 0.29578 0.30888 Eigenvalues --- 0.31081 0.31774 0.34002 0.38296 0.39132 Eigenvalues --- 0.39640 0.40437 0.40531 0.40661 0.41000 Eigenvalues --- 0.53246 0.91359 0.95036 Eigenvectors required to have negative eigenvalues: R22 R28 R23 R27 R29 1 0.36072 0.30968 0.26085 0.25539 0.20260 R24 R25 R30 D76 D97 1 0.20204 0.19696 0.15772 -0.12125 -0.12078 RFO step: Lambda0=2.511878168D-05 Lambda=-4.98907465D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02136327 RMS(Int)= 0.00036007 Iteration 2 RMS(Cart)= 0.00037356 RMS(Int)= 0.00013908 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63867 -0.00164 0.00000 -0.00471 -0.00466 2.63401 R2 2.25213 -0.00019 0.00000 0.00020 0.00020 2.25233 R3 2.80250 -0.00225 0.00000 -0.00550 -0.00553 2.79697 R4 2.63842 -0.00187 0.00000 -0.00503 -0.00497 2.63345 R5 2.24905 0.00203 0.00000 0.00305 0.00305 2.25210 R6 2.81312 -0.00400 0.00000 -0.01567 -0.01567 2.79745 R7 2.94750 -0.00019 0.00000 -0.00037 0.00001 2.94751 R8 2.04682 -0.00062 0.00000 -0.00327 -0.00296 2.04386 R9 2.04982 0.00007 0.00000 0.00044 0.00044 2.05026 R10 2.86633 0.00103 0.00000 0.00260 0.00267 2.86900 R11 2.04390 0.00003 0.00000 0.00011 0.00011 2.04400 R12 2.05043 0.00007 0.00000 -0.00002 -0.00002 2.05040 R13 2.86891 0.00008 0.00000 -0.00159 -0.00129 2.86762 R14 5.98534 -0.00028 0.00000 0.13685 0.13634 6.12168 R15 2.02590 0.00011 0.00000 0.00020 0.00020 2.02610 R16 2.63876 -0.00105 0.00000 -0.00042 -0.00037 2.63840 R17 2.57903 0.00544 0.00000 0.01183 0.01187 2.59090 R18 2.02610 0.00006 0.00000 0.00010 0.00010 2.02621 R19 2.59310 0.00016 0.00000 -0.00251 -0.00250 2.59060 R20 2.01570 -0.00099 0.00000 -0.00327 -0.00326 2.01244 R21 2.59052 -0.00006 0.00000 -0.00153 -0.00124 2.58928 R22 4.20900 0.00037 0.00000 0.01086 0.01082 4.21983 R23 4.93473 -0.00002 0.00000 0.00567 0.00567 4.94040 R24 5.54218 0.00049 0.00000 0.02643 0.02625 5.56843 R25 4.66066 -0.00008 0.00000 0.00198 0.00222 4.66288 R26 2.01347 -0.00033 0.00000 -0.00077 -0.00070 2.01277 R27 5.58479 0.00010 0.00000 -0.00077 -0.00118 5.58361 R28 4.19630 0.00011 0.00000 0.01800 0.01793 4.21422 R29 4.93018 0.00008 0.00000 0.01105 0.01107 4.94125 R30 4.60860 -0.00001 0.00000 0.02814 0.02835 4.63695 R31 2.03023 -0.00025 0.00000 -0.00097 -0.00083 2.02940 R32 2.03040 -0.00026 0.00000 -0.00088 -0.00078 2.02962 A1 2.13798 0.00027 0.00000 0.00033 0.00036 2.13834 A2 1.85447 -0.00079 0.00000 -0.00267 -0.00272 1.85175 A3 2.29068 0.00053 0.00000 0.00233 0.00236 2.29304 A4 2.13874 0.00014 0.00000 -0.00015 -0.00015 2.13860 A5 1.85397 -0.00036 0.00000 -0.00175 -0.00177 1.85220 A6 2.29047 0.00022 0.00000 0.00188 0.00188 2.29235 A7 1.92973 0.00093 0.00000 0.00266 0.00274 1.93247 A8 1.94136 -0.00017 0.00000 -0.00374 -0.00351 1.93785 A9 1.89957 -0.00003 0.00000 -0.00122 -0.00093 1.89864 A10 1.95706 0.00033 0.00000 0.00650 0.00587 1.96293 A11 1.86185 0.00001 0.00000 0.00165 0.00145 1.86329 A12 1.92747 0.00002 0.00000 0.00210 0.00226 1.92973 A13 1.87248 -0.00019 0.00000 -0.00566 -0.00550 1.86698 A14 1.94398 -0.00038 0.00000 -0.00649 -0.00637 1.93761 A15 1.89432 0.00031 0.00000 0.00412 0.00439 1.89870 A16 1.96465 -0.00019 0.00000 -0.00108 -0.00169 1.96296 A17 1.86399 0.00001 0.00000 0.00029 0.00018 1.86418 A18 1.93119 0.00044 0.00000 0.00151 0.00172 1.93292 A19 1.86054 -0.00016 0.00000 0.00222 0.00235 1.86289 A20 1.32674 0.00014 0.00000 -0.03330 -0.03342 1.29332 A21 2.08536 0.00028 0.00000 0.00027 0.00031 2.08567 A22 2.09846 0.00066 0.00000 -0.00225 -0.00221 2.09625 A23 2.07296 -0.00098 0.00000 0.00120 0.00110 2.07406 A24 2.08612 -0.00025 0.00000 -0.00033 -0.00027 2.08585 A25 2.07603 0.00052 0.00000 -0.00018 -0.00031 2.07572 A26 2.09140 -0.00025 0.00000 0.00215 0.00221 2.09361 A27 2.10556 -0.00016 0.00000 -0.00171 -0.00167 2.10389 A28 1.88993 -0.00023 0.00000 -0.00183 -0.00181 1.88812 A29 1.63024 0.00003 0.00000 0.00682 0.00694 1.63718 A30 1.44863 0.00008 0.00000 0.01490 0.01504 1.46367 A31 1.95460 -0.00017 0.00000 -0.01856 -0.01850 1.93611 A32 1.45110 0.00018 0.00000 0.03020 0.03000 1.48109 A33 1.00381 0.00024 0.00000 -0.01535 -0.01512 0.98869 A34 1.26541 -0.00021 0.00000 -0.01844 -0.01848 1.24693 A35 1.59018 -0.00026 0.00000 -0.01625 -0.01629 1.57389 A36 0.71633 0.00009 0.00000 -0.01209 -0.01202 0.70431 A37 2.21063 0.00040 0.00000 0.00452 0.00448 2.21511 A38 1.34039 -0.00006 0.00000 -0.01146 -0.01128 1.32912 A39 2.11518 0.00033 0.00000 0.01853 0.01841 2.13359 A40 2.30310 -0.00015 0.00000 -0.00462 -0.00501 2.29808 A41 1.07835 0.00004 0.00000 -0.00394 -0.00397 1.07439 A42 1.49711 -0.00001 0.00000 -0.00455 -0.00454 1.49257 A43 1.88433 0.00042 0.00000 0.00345 0.00338 1.88771 A44 2.09395 0.00001 0.00000 0.00775 0.00785 2.10180 A45 1.90029 0.00031 0.00000 0.01189 0.01193 1.91222 A46 1.67613 -0.00013 0.00000 -0.01678 -0.01660 1.65953 A47 1.52317 -0.00019 0.00000 -0.02351 -0.02333 1.49984 A48 2.22660 -0.00049 0.00000 -0.01002 -0.01006 2.21654 A49 2.28868 0.00016 0.00000 0.00510 0.00482 2.29350 A50 2.18070 -0.00028 0.00000 -0.02028 -0.02048 2.16021 A51 1.28673 0.00014 0.00000 0.01678 0.01699 1.30372 A52 1.07193 0.00012 0.00000 0.00026 0.00026 1.07219 A53 1.49085 0.00006 0.00000 -0.00073 -0.00071 1.49015 A54 2.08694 -0.00009 0.00000 0.00563 0.00546 2.09240 A55 1.64809 0.00001 0.00000 -0.00611 -0.00621 1.64187 A56 1.43525 0.00016 0.00000 0.00234 0.00236 1.43761 A57 1.46936 0.00013 0.00000 -0.01295 -0.01317 1.45618 A58 2.03995 -0.00013 0.00000 -0.00294 -0.00275 2.03719 A59 1.71089 0.00004 0.00000 0.00049 0.00055 1.71144 A60 2.15770 -0.00019 0.00000 -0.00101 -0.00113 2.15657 A61 1.43626 -0.00010 0.00000 0.00794 0.00800 1.44426 A62 2.08005 0.00024 0.00000 0.00050 0.00047 2.08052 A63 0.80977 -0.00012 0.00000 0.00009 0.00018 0.80995 A64 1.46639 -0.00009 0.00000 -0.01018 -0.01011 1.45628 A65 2.17293 -0.00014 0.00000 -0.00052 -0.00054 2.17240 A66 2.10835 0.00023 0.00000 -0.00727 -0.00734 2.10102 A67 1.41791 -0.00031 0.00000 0.01359 0.01344 1.43136 A68 1.62927 -0.00021 0.00000 0.00538 0.00529 1.63456 A69 1.44845 -0.00019 0.00000 -0.00375 -0.00371 1.44474 A70 2.02832 0.00023 0.00000 0.00476 0.00487 2.03319 A71 1.46129 0.00065 0.00000 -0.00457 -0.00449 1.45680 A72 1.70397 0.00038 0.00000 0.00278 0.00281 1.70678 A73 2.15081 0.00029 0.00000 0.00197 0.00176 2.15256 A74 2.07903 -0.00055 0.00000 0.00040 0.00036 2.07940 A75 0.82057 -0.00024 0.00000 -0.00732 -0.00721 0.81336 A76 2.18561 -0.00002 0.00000 -0.00645 -0.00647 2.17914 A77 1.43329 0.00020 0.00000 0.00939 0.00949 1.44278 A78 3.55666 0.00002 0.00000 0.02848 0.02833 3.58499 A79 3.38173 0.00017 0.00000 0.01133 0.01134 3.39307 D1 -3.00116 0.00004 0.00000 -0.00149 -0.00161 -3.00277 D2 0.15029 0.00012 0.00000 -0.00095 -0.00105 0.14924 D3 -2.85540 -0.00003 0.00000 0.00339 0.00343 -2.85197 D4 -0.09940 0.00010 0.00000 0.00681 0.00689 -0.09251 D5 1.82564 -0.00004 0.00000 0.00357 0.00338 1.82902 D6 2.20407 -0.00007 0.00000 0.00664 0.00641 2.21048 D7 0.76321 -0.00012 0.00000 0.00203 0.00209 0.76529 D8 0.29724 0.00007 0.00000 0.00401 0.00408 0.30132 D9 3.05325 0.00020 0.00000 0.00743 0.00754 3.06079 D10 -1.30490 0.00006 0.00000 0.00419 0.00403 -1.30087 D11 -0.92647 0.00003 0.00000 0.00726 0.00706 -0.91941 D12 -2.36733 -0.00002 0.00000 0.00266 0.00274 -2.36460 D13 3.00281 -0.00008 0.00000 0.00116 0.00121 3.00402 D14 -0.14148 -0.00025 0.00000 -0.00467 -0.00462 -0.14610 D15 0.07510 0.00020 0.00000 0.00865 0.00866 0.08376 D16 2.83230 -0.00003 0.00000 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1.03592 D35 3.10565 0.00009 0.00000 -0.00271 -0.00275 3.10290 D36 -1.14822 -0.00012 0.00000 -0.00741 -0.00729 -1.15551 D37 0.48600 0.00047 0.00000 0.04591 0.04596 0.53196 D38 -0.86238 -0.00004 0.00000 0.04049 0.04068 -0.82170 D39 -1.27569 0.00011 0.00000 0.04058 0.04072 -1.23497 D40 -1.69072 0.00018 0.00000 0.04789 0.04811 -1.64261 D41 -3.04536 0.00010 0.00000 0.04030 0.04041 -3.00495 D42 2.66177 0.00052 0.00000 0.04737 0.04741 2.70919 D43 1.31339 0.00000 0.00000 0.04195 0.04213 1.35552 D44 0.90008 0.00015 0.00000 0.04204 0.04217 0.94225 D45 0.48505 0.00023 0.00000 0.04935 0.04956 0.53461 D46 -0.86959 0.00015 0.00000 0.04176 0.04186 -0.82773 D47 -1.59873 0.00044 0.00000 0.04724 0.04721 -1.55152 D48 -2.94711 -0.00008 0.00000 0.04182 0.04193 -2.90518 D49 2.92276 0.00007 0.00000 0.04191 0.04197 2.96473 D50 2.50773 0.00014 0.00000 0.04921 0.04936 2.55709 D51 1.15310 0.00007 0.00000 0.04163 0.04166 1.19476 D52 -0.64165 0.00001 0.00000 0.04455 0.04451 -0.59714 D53 1.13559 0.00004 0.00000 0.04259 0.04249 1.17808 D54 1.52988 -0.00014 0.00000 0.04601 0.04584 1.57572 D55 0.71474 0.00000 0.00000 0.04476 0.04461 0.75935 D56 2.91252 -0.00012 0.00000 0.03631 0.03620 2.94871 D57 -2.82936 0.00031 0.00000 0.05277 0.05285 -2.77651 D58 -1.05213 0.00035 0.00000 0.05081 0.05083 -1.00129 D59 -0.65784 0.00017 0.00000 0.05423 0.05419 -0.60365 D60 -1.47298 0.00030 0.00000 0.05298 0.05296 -1.42003 D61 0.72480 0.00018 0.00000 0.04453 0.04454 0.76934 D62 1.43338 0.00017 0.00000 0.05040 0.05042 1.48380 D63 -3.07257 0.00021 0.00000 0.04844 0.04840 -3.02417 D64 -2.67828 0.00003 0.00000 0.05186 0.05175 -2.62653 D65 2.78976 0.00016 0.00000 0.05061 0.05052 2.84029 D66 -1.29564 0.00004 0.00000 0.04216 0.04211 -1.25354 D67 -2.03379 -0.00008 0.00000 0.00967 0.00985 -2.02394 D68 1.76860 -0.00025 0.00000 0.02304 0.02330 1.79189 D69 -0.42862 -0.00011 0.00000 -0.00128 -0.00147 -0.43008 D70 -0.69753 -0.00010 0.00000 0.00167 0.00142 -0.69611 D71 0.73846 0.00020 0.00000 0.01145 0.01159 0.75004 D72 0.01281 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0.00000 -0.03405 -0.03405 -2.62918 D145 3.09495 -0.00012 0.00000 -0.00534 -0.00527 3.08968 D146 -1.13322 -0.00015 0.00000 -0.01830 -0.01808 -1.15130 D147 0.97786 -0.00025 0.00000 -0.01127 -0.01122 0.96664 D148 -2.61326 -0.00025 0.00000 -0.03380 -0.03380 -2.64706 D149 3.07681 -0.00006 0.00000 -0.00509 -0.00502 3.07179 D150 3.03014 0.00005 0.00000 0.01653 0.01646 3.04660 D151 0.90623 -0.00019 0.00000 0.02249 0.02247 0.92871 D152 1.14108 -0.00036 0.00000 -0.00606 -0.00615 1.13493 D153 -0.98283 -0.00061 0.00000 -0.00010 -0.00013 -0.98296 Item Value Threshold Converged? Maximum Force 0.005436 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.127056 0.001800 NO RMS Displacement 0.021380 0.001200 NO Predicted change in Energy=-2.757335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.788907 -0.477930 2.785719 2 6 0 1.912885 1.806152 2.950201 3 8 0 1.364676 0.645664 3.493108 4 8 0 1.584495 2.896041 3.303184 5 8 0 1.341122 -1.565024 2.981414 6 6 0 5.667667 1.256917 2.202219 7 6 0 5.589570 -0.299924 2.147660 8 1 0 5.523815 1.687398 1.220500 9 1 0 6.661496 1.545664 2.527865 10 1 0 5.454042 -0.646180 1.131943 11 1 0 6.532132 -0.709502 2.495662 12 6 0 4.226996 -0.237584 4.244167 13 1 0 3.723573 -0.773424 5.024537 14 6 0 4.323925 1.153312 4.317170 15 1 0 3.898958 1.669082 5.155648 16 6 0 2.833731 -0.003864 1.850692 17 1 0 3.132010 -0.603967 1.023045 18 6 0 2.904900 1.361181 1.945549 19 1 0 3.262574 2.037422 1.204449 20 6 0 4.508899 -0.858550 3.054758 21 1 0 4.269989 -1.898939 2.937276 22 6 0 4.685548 1.852683 3.194923 23 1 0 4.591439 2.922576 3.192466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293351 0.000000 3 O 1.393856 1.393561 0.000000 4 O 3.419537 1.191761 2.269050 0.000000 5 O 1.191881 3.419461 2.269257 4.479270 0.000000 6 C 4.288933 3.867755 4.533846 4.535543 5.223934 7 C 3.857959 4.312498 4.533663 5.252623 4.510535 8 H 4.592178 4.005595 4.852670 4.616995 5.583367 9 H 5.282381 4.774467 5.458755 5.310422 6.179682 10 H 4.024488 4.675446 4.895598 5.677589 4.602274 11 H 4.757725 5.279448 5.434518 6.175042 5.283413 12 C 2.851160 3.347584 3.088219 4.205695 3.418319 13 H 2.973644 3.773020 3.150156 4.582978 3.236828 14 C 3.381214 2.847441 3.113509 3.401433 4.250965 15 H 3.831258 2.971072 3.199064 3.208394 4.661465 16 C 1.480092 2.309337 2.297290 3.475597 2.437956 17 H 2.219647 3.317962 3.284244 4.454648 2.822431 18 C 2.309472 1.480345 2.297650 2.437711 3.475787 19 H 3.316491 2.218738 3.282830 2.820969 4.452774 20 C 2.759640 3.721674 3.512969 4.765586 3.246428 21 H 2.863216 4.391333 3.901897 5.507958 2.948170 22 C 3.740286 2.783831 3.545984 3.273660 4.786595 23 H 4.425276 2.912001 3.960646 3.009099 5.545056 6 7 8 9 10 6 C 0.000000 7 C 1.559753 0.000000 8 H 1.081564 2.193946 0.000000 9 H 1.084950 2.167898 1.738853 0.000000 10 H 2.193833 1.081639 2.336300 2.865436 0.000000 11 H 2.167997 1.085027 2.896182 2.259103 1.739545 12 C 2.911807 2.501166 3.811806 3.471666 3.370242 13 H 3.983374 3.461584 4.875164 4.499215 4.261808 14 C 2.507867 2.901814 3.363682 2.969814 3.828970 15 H 3.467126 3.972801 4.257452 3.814721 4.895807 16 C 3.121592 2.787560 3.239454 4.184661 2.791989 17 H 3.359002 2.719706 3.318144 4.398031 2.324968 18 C 2.776622 3.163475 2.736938 3.805935 3.345083 19 H 2.718309 3.430415 2.288228 3.680479 3.465474 20 C 2.558274 1.517477 3.297940 3.269792 2.153048 21 H 3.528914 2.218475 4.169078 4.213338 2.496120 22 C 1.518208 2.558854 2.151362 2.107984 3.330283 23 H 2.216591 3.531627 2.506719 2.573464 4.210209 11 12 13 14 15 11 H 0.000000 12 C 2.931489 0.000000 13 H 3.779854 1.072165 0.000000 14 C 3.415282 1.396180 2.138482 0.000000 15 H 4.434726 2.138640 2.452302 1.072222 0.000000 16 C 3.819959 2.779304 3.384868 3.105358 3.854373 17 H 3.706828 3.421821 4.048531 3.919178 4.778428 18 C 4.212739 3.096391 3.834962 2.771539 3.374565 19 H 4.461259 3.917353 4.765129 3.405459 4.019034 20 C 2.104347 1.371044 2.122266 2.382328 3.342856 21 H 2.593661 2.114217 2.433519 3.350113 4.217773 22 C 3.234753 2.383359 3.342054 1.370887 2.120585 23 H 4.176579 3.350449 4.215459 2.113485 2.429993 16 17 18 19 20 16 C 0.000000 17 H 1.064938 0.000000 18 C 1.370187 2.182751 0.000000 19 H 2.183664 2.650829 1.065111 0.000000 20 C 2.233036 2.467488 2.954719 3.655629 0.000000 21 H 2.614347 2.576087 3.670882 4.417297 1.073913 22 C 2.946685 3.628452 2.230071 2.453767 2.720594 23 H 3.667962 4.390083 2.614798 2.549821 3.784533 21 22 23 21 H 0.000000 22 C 3.783350 0.000000 23 H 4.838952 1.074027 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 -1.450521 -1.152167 -0.224252 2 6 0 -1.461568 1.141150 -0.218830 3 8 0 -2.002051 -0.009317 0.352413 4 8 0 -1.879912 2.231638 0.018063 5 8 0 -1.859505 -2.247571 0.006837 6 6 0 2.373260 0.762723 -0.551121 7 6 0 2.381268 -0.796073 -0.497073 8 1 0 2.308622 1.115384 -1.571529 9 1 0 3.312416 1.130970 -0.151754 10 1 0 2.368297 -1.218820 -1.492593 11 1 0 3.303099 -1.124754 -0.028587 12 6 0 0.810050 -0.669439 1.444851 13 1 0 0.257672 -1.178835 2.209659 14 6 0 0.827391 0.726467 1.423309 15 1 0 0.292964 1.272971 2.175227 16 6 0 -0.341309 -0.683212 -1.084717 17 1 0 0.070489 -1.320383 -1.832065 18 6 0 -0.350464 0.686945 -1.085182 19 1 0 0.045891 1.330329 -1.835795 20 6 0 1.243647 -1.353267 0.338446 21 1 0 1.071791 -2.411487 0.275805 22 6 0 1.265459 1.366863 0.293123 23 1 0 1.117232 2.426685 0.201807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366800 0.8946833 0.6724713 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6717598851 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610334805 A.U. after 13 cycles Convg = 0.4669D-08 -V/T = 2.0019 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 -0.000040750 -0.000400650 0.000181467 2 6 -0.000156433 0.000348448 0.000184674 3 8 -0.000340958 0.000105084 0.000320762 4 8 0.000055142 -0.000073276 0.000003468 5 8 0.000057321 0.000099140 -0.000069096 6 6 -0.000017213 0.000092472 0.000124546 7 6 -0.000075347 0.000008016 0.000012881 8 1 0.000200864 0.000191632 -0.000047397 9 1 -0.000034515 0.000002799 0.000054530 10 1 -0.000111893 -0.000033662 0.000028508 11 1 0.000003950 -0.000031784 -0.000084568 12 6 0.000044931 -0.000316066 -0.000484619 13 1 0.000002898 -0.000008526 -0.000019489 14 6 0.000006001 0.000028146 -0.000015807 15 1 -0.000006068 -0.000003996 -0.000006962 16 6 -0.000068085 0.000110441 -0.000070468 17 1 0.000044040 -0.000093283 -0.000078189 18 6 0.000440656 -0.000032769 -0.000408061 19 1 0.000002197 -0.000110650 -0.000031018 20 6 0.000110345 0.000193045 0.000551386 21 1 -0.000018285 -0.000025961 -0.000029608 22 6 -0.000037948 -0.000083477 -0.000114594 23 1 -0.000060851 0.000034878 -0.000002345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551386 RMS 0.000166017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000486253 RMS 0.000060575 Search for a saddle point. Step number 68 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 17 18 22 23 24 26 27 28 30 31 32 33 34 35 38 39 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 58 59 60 62 63 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02790 0.00036 0.00265 0.00514 0.00777 Eigenvalues --- 0.00851 0.00930 0.01052 0.01093 0.01256 Eigenvalues --- 0.01399 0.01477 0.01572 0.02117 0.02164 Eigenvalues --- 0.02328 0.02417 0.02679 0.02915 0.03092 Eigenvalues --- 0.03205 0.03365 0.03414 0.03762 0.03957 Eigenvalues --- 0.04116 0.04534 0.04751 0.05634 0.06057 Eigenvalues --- 0.07177 0.08464 0.09753 0.10112 0.11822 Eigenvalues --- 0.12274 0.13399 0.14324 0.14831 0.17746 Eigenvalues --- 0.19702 0.20518 0.23878 0.25768 0.26398 Eigenvalues --- 0.27558 0.28487 0.29014 0.29787 0.30771 Eigenvalues --- 0.31027 0.31781 0.33951 0.38300 0.39226 Eigenvalues --- 0.39640 0.40436 0.40531 0.40665 0.41049 Eigenvalues --- 0.53179 0.91923 0.95327 Eigenvectors required to have negative eigenvalues: R28 R22 R27 R29 R23 1 0.33831 0.33718 0.23980 0.23542 0.22984 R24 R25 R30 D97 D76 1 0.22092 0.18587 0.16605 -0.12228 -0.12170 RFO step: Lambda0=3.379016717D-07 Lambda=-1.07497222D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02620653 RMS(Int)= 0.00048522 Iteration 2 RMS(Cart)= 0.00048987 RMS(Int)= 0.00023523 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00023523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63401 0.00034 0.00000 0.00217 0.00228 2.63629 R2 2.25233 -0.00012 0.00000 -0.00130 -0.00130 2.25103 R3 2.79697 0.00033 0.00000 0.00539 0.00534 2.80231 R4 2.63345 0.00023 0.00000 0.00384 0.00394 2.63739 R5 2.25210 -0.00008 0.00000 -0.00043 -0.00043 2.25167 R6 2.79745 0.00043 0.00000 0.00353 0.00349 2.80094 R7 2.94751 0.00010 0.00000 0.00190 0.00261 2.95012 R8 2.04386 0.00005 0.00000 0.00110 0.00197 2.04583 R9 2.05026 -0.00001 0.00000 0.00006 0.00006 2.05032 R10 2.86900 -0.00011 0.00000 -0.00249 -0.00227 2.86673 R11 2.04400 0.00000 0.00000 0.00012 0.00012 2.04412 R12 2.05040 -0.00001 0.00000 -0.00027 -0.00027 2.05014 R13 2.86762 -0.00007 0.00000 0.00064 0.00115 2.86876 R14 6.12168 0.00013 0.00000 0.16632 0.16541 6.28709 R15 2.02610 -0.00001 0.00000 0.00003 0.00003 2.02613 R16 2.63840 0.00011 0.00000 0.00013 0.00035 2.63875 R17 2.59090 -0.00049 0.00000 -0.00263 -0.00254 2.58836 R18 2.02621 0.00000 0.00000 -0.00011 -0.00011 2.02610 R19 2.59060 -0.00003 0.00000 -0.00052 -0.00041 2.59019 R20 2.01244 0.00009 0.00000 0.00171 0.00173 2.01417 R21 2.58928 0.00000 0.00000 -0.00029 0.00031 2.58959 R22 4.21983 0.00001 0.00000 -0.02523 -0.02532 4.19451 R23 4.94040 0.00001 0.00000 -0.02766 -0.02761 4.91279 R24 5.56843 -0.00006 0.00000 0.01851 0.01812 5.58655 R25 4.66288 0.00004 0.00000 -0.03176 -0.03135 4.63153 R26 2.01277 -0.00003 0.00000 -0.00054 -0.00034 2.01243 R27 5.58361 0.00001 0.00000 -0.02445 -0.02530 5.55831 R28 4.21422 -0.00005 0.00000 0.01598 0.01581 4.23004 R29 4.94125 -0.00003 0.00000 0.01447 0.01455 4.95581 R30 4.63695 -0.00002 0.00000 0.02640 0.02657 4.66352 R31 2.02940 0.00002 0.00000 0.00002 0.00028 2.02968 R32 2.02962 0.00005 0.00000 0.00013 0.00032 2.02994 A1 2.13834 0.00002 0.00000 0.00103 0.00106 2.13940 A2 1.85175 0.00007 0.00000 0.00132 0.00126 1.85301 A3 2.29304 -0.00008 0.00000 -0.00234 -0.00231 2.29073 A4 2.13860 -0.00003 0.00000 -0.00061 -0.00058 2.13802 A5 1.85220 0.00007 0.00000 -0.00008 -0.00013 1.85206 A6 2.29235 -0.00004 0.00000 0.00068 0.00071 2.29306 A7 1.93247 -0.00014 0.00000 -0.00121 -0.00103 1.93144 A8 1.93785 0.00003 0.00000 0.00238 0.00280 1.94065 A9 1.89864 0.00002 0.00000 -0.00001 0.00026 1.89891 A10 1.96293 -0.00004 0.00000 -0.00026 -0.00115 1.96178 A11 1.86329 -0.00002 0.00000 -0.00064 -0.00094 1.86236 A12 1.92973 0.00000 0.00000 0.00166 0.00193 1.93166 A13 1.86698 0.00001 0.00000 -0.00341 -0.00319 1.86379 A14 1.93761 0.00004 0.00000 0.00268 0.00283 1.94044 A15 1.89870 -0.00001 0.00000 -0.00066 -0.00047 1.89823 A16 1.96296 0.00002 0.00000 0.00075 0.00022 1.96318 A17 1.86418 0.00000 0.00000 -0.00152 -0.00162 1.86256 A18 1.93292 -0.00005 0.00000 -0.00401 -0.00383 1.92909 A19 1.86289 -0.00001 0.00000 0.00269 0.00283 1.86572 A20 1.29332 -0.00004 0.00000 -0.04494 -0.04501 1.24831 A21 2.08567 -0.00002 0.00000 -0.00010 -0.00005 2.08562 A22 2.09625 -0.00006 0.00000 -0.00206 -0.00203 2.09423 A23 2.07406 0.00008 0.00000 0.00074 0.00062 2.07468 A24 2.08585 0.00002 0.00000 -0.00026 -0.00024 2.08561 A25 2.07572 -0.00004 0.00000 -0.00060 -0.00070 2.07501 A26 2.09361 0.00002 0.00000 0.00183 0.00190 2.09550 A27 2.10389 0.00001 0.00000 -0.00278 -0.00270 2.10119 A28 1.88812 0.00002 0.00000 -0.00111 -0.00113 1.88699 A29 1.63718 -0.00001 0.00000 0.01717 0.01744 1.65462 A30 1.46367 -0.00001 0.00000 0.02748 0.02782 1.49148 A31 1.93611 -0.00001 0.00000 -0.02017 -0.02017 1.91594 A32 1.48109 0.00002 0.00000 0.04114 0.04086 1.52196 A33 0.98869 -0.00004 0.00000 -0.02592 -0.02539 0.96330 A34 1.24693 0.00001 0.00000 -0.01671 -0.01676 1.23017 A35 1.57389 0.00002 0.00000 -0.01198 -0.01197 1.56192 A36 0.70431 -0.00002 0.00000 -0.01475 -0.01464 0.68967 A37 2.21511 -0.00002 0.00000 0.00007 0.00003 2.21514 A38 1.32912 -0.00001 0.00000 -0.01901 -0.01872 1.31039 A39 2.13359 -0.00001 0.00000 0.02531 0.02520 2.15879 A40 2.29808 0.00001 0.00000 0.00318 0.00222 2.30030 A41 1.07439 0.00000 0.00000 -0.00158 -0.00156 1.07283 A42 1.49257 0.00000 0.00000 0.00111 0.00120 1.49377 A43 1.88771 -0.00001 0.00000 0.00137 0.00133 1.88904 A44 2.10180 0.00001 0.00000 0.00192 0.00204 2.10384 A45 1.91222 -0.00001 0.00000 0.01857 0.01861 1.93083 A46 1.65953 -0.00002 0.00000 -0.02010 -0.01986 1.63967 A47 1.49984 -0.00003 0.00000 -0.03080 -0.03053 1.46931 A48 2.21654 0.00000 0.00000 0.00040 0.00026 2.21680 A49 2.29350 0.00001 0.00000 0.00066 -0.00005 2.29344 A50 2.16021 0.00000 0.00000 -0.02240 -0.02262 2.13760 A51 1.30372 0.00002 0.00000 0.01891 0.01916 1.32288 A52 1.07219 -0.00001 0.00000 0.00272 0.00283 1.07503 A53 1.49015 0.00001 0.00000 0.00143 0.00157 1.49172 A54 2.09240 0.00002 0.00000 0.00642 0.00621 2.09861 A55 1.64187 -0.00001 0.00000 -0.00146 -0.00166 1.64021 A56 1.43761 -0.00001 0.00000 0.00961 0.00971 1.44732 A57 1.45618 -0.00002 0.00000 -0.01637 -0.01677 1.43942 A58 2.03719 0.00001 0.00000 -0.00327 -0.00294 2.03426 A59 1.71144 -0.00001 0.00000 -0.00076 -0.00071 1.71073 A60 2.15657 0.00001 0.00000 0.00158 0.00122 2.15779 A61 1.44426 0.00001 0.00000 0.01278 0.01295 1.45721 A62 2.08052 -0.00002 0.00000 -0.00115 -0.00122 2.07930 A63 0.80995 0.00001 0.00000 0.00472 0.00495 0.81490 A64 1.45628 -0.00001 0.00000 -0.01753 -0.01744 1.43884 A65 2.17240 -0.00001 0.00000 0.00096 0.00085 2.17324 A66 2.10102 -0.00002 0.00000 -0.00559 -0.00556 2.09545 A67 1.43136 0.00005 0.00000 0.01859 0.01840 1.44975 A68 1.63456 0.00003 0.00000 0.00355 0.00340 1.63796 A69 1.44474 0.00001 0.00000 -0.00845 -0.00845 1.43629 A70 2.03319 -0.00002 0.00000 0.00233 0.00243 2.03562 A71 1.45680 -0.00006 0.00000 -0.01348 -0.01336 1.44343 A72 1.70678 -0.00003 0.00000 0.00077 0.00073 1.70750 A73 2.15256 -0.00003 0.00000 0.00010 -0.00027 2.15229 A74 2.07940 0.00005 0.00000 0.00157 0.00148 2.08088 A75 0.81336 0.00000 0.00000 -0.00356 -0.00338 0.80998 A76 2.17914 0.00000 0.00000 -0.00262 -0.00274 2.17640 A77 1.44278 0.00000 0.00000 0.01383 0.01402 1.45680 A78 3.58499 0.00003 0.00000 0.03836 0.03816 3.62315 A79 3.39307 0.00001 0.00000 -0.00135 -0.00127 3.39180 D1 -3.00277 -0.00001 0.00000 -0.00235 -0.00255 -3.00531 D2 0.14924 -0.00003 0.00000 -0.00335 -0.00351 0.14573 D3 -2.85197 0.00000 0.00000 0.01478 0.01481 -2.83716 D4 -0.09251 0.00001 0.00000 0.00578 0.00595 -0.08656 D5 1.82902 0.00001 0.00000 0.01106 0.01068 1.83970 D6 2.21048 0.00002 0.00000 0.01847 0.01808 2.22856 D7 0.76529 0.00002 0.00000 0.00314 0.00330 0.76860 D8 0.30132 -0.00002 0.00000 0.01363 0.01370 0.31502 D9 3.06079 -0.00001 0.00000 0.00462 0.00484 3.06563 D10 -1.30087 -0.00001 0.00000 0.00991 0.00957 -1.29130 D11 -0.91941 0.00000 0.00000 0.01732 0.01697 -0.90244 D12 -2.36460 0.00000 0.00000 0.00199 0.00220 -2.36240 D13 3.00402 0.00004 0.00000 0.00029 0.00042 3.00444 D14 -0.14610 0.00003 0.00000 -0.00012 -0.00002 -0.14612 D15 0.08376 0.00000 0.00000 0.00401 0.00401 0.08778 D16 2.84109 0.00000 0.00000 0.01276 0.01273 2.85382 D17 -0.76775 0.00000 0.00000 0.00291 0.00268 -0.76507 D18 -1.84030 0.00001 0.00000 0.00888 0.00913 -1.83118 D19 -2.22735 0.00000 0.00000 0.01471 0.01497 -2.21238 D20 -3.06741 -0.00001 0.00000 0.00354 0.00351 -3.06390 D21 -0.31009 -0.00001 0.00000 0.01228 0.01223 -0.29785 D22 2.36426 -0.00001 0.00000 0.00244 0.00218 2.36644 D23 1.29171 0.00000 0.00000 0.00841 0.00863 1.30034 D24 0.90466 -0.00001 0.00000 0.01424 0.01447 0.91914 D25 0.04728 -0.00006 0.00000 -0.06988 -0.06992 -0.02265 D26 2.09374 -0.00004 0.00000 -0.07058 -0.07054 2.02320 D27 -2.12952 -0.00004 0.00000 -0.06722 -0.06721 -2.19673 D28 -1.99822 -0.00006 0.00000 -0.07048 -0.07057 -2.06879 D29 0.04825 -0.00004 0.00000 -0.07118 -0.07119 -0.02294 D30 2.10817 -0.00004 0.00000 -0.06782 -0.06786 2.04031 D31 2.22003 -0.00007 0.00000 -0.06607 -0.06609 2.15394 D32 -2.01668 -0.00004 0.00000 -0.06677 -0.06671 -2.08339 D33 0.04324 -0.00004 0.00000 -0.06342 -0.06338 -0.02014 D34 1.03592 -0.00002 0.00000 -0.00551 -0.00578 1.03015 D35 3.10290 0.00001 0.00000 -0.00459 -0.00448 3.09842 D36 -1.15551 0.00001 0.00000 -0.00815 -0.00779 -1.16330 D37 0.53196 -0.00001 0.00000 0.04802 0.04796 0.57992 D38 -0.82170 0.00003 0.00000 0.05081 0.05084 -0.77087 D39 -1.23497 0.00001 0.00000 0.04597 0.04606 -1.18892 D40 -1.64261 0.00003 0.00000 0.05458 0.05482 -1.58780 D41 -3.00495 0.00001 0.00000 0.04387 0.04392 -2.96103 D42 2.70919 0.00000 0.00000 0.05221 0.05226 2.76145 D43 1.35552 0.00003 0.00000 0.05500 0.05514 1.41066 D44 0.94225 0.00002 0.00000 0.05016 0.05036 0.99261 D45 0.53461 0.00003 0.00000 0.05877 0.05912 0.59373 D46 -0.82773 0.00002 0.00000 0.04806 0.04822 -0.77950 D47 -1.55152 -0.00002 0.00000 0.05039 0.05035 -1.50117 D48 -2.90518 0.00002 0.00000 0.05318 0.05323 -2.85195 D49 2.96473 0.00000 0.00000 0.04834 0.04845 3.01318 D50 2.55709 0.00002 0.00000 0.05695 0.05721 2.61430 D51 1.19476 0.00000 0.00000 0.04624 0.04631 1.24107 D52 -0.59714 0.00003 0.00000 0.04597 0.04604 -0.55110 D53 1.17808 0.00001 0.00000 0.04544 0.04540 1.22348 D54 1.57572 0.00003 0.00000 0.05514 0.05497 1.63069 D55 0.75935 0.00002 0.00000 0.04944 0.04942 0.80876 D56 2.94871 0.00001 0.00000 0.04105 0.04096 2.98967 D57 -2.77651 0.00000 0.00000 0.04496 0.04510 -2.73141 D58 -1.00129 -0.00001 0.00000 0.04443 0.04446 -0.95684 D59 -0.60365 0.00001 0.00000 0.05412 0.05403 -0.54963 D60 -1.42003 0.00000 0.00000 0.04843 0.04847 -1.37155 D61 0.76934 -0.00002 0.00000 0.04003 0.04001 0.80935 D62 1.48380 0.00003 0.00000 0.04732 0.04740 1.53121 D63 -3.02417 0.00001 0.00000 0.04679 0.04676 -2.97740 D64 -2.62653 0.00003 0.00000 0.05649 0.05633 -2.57019 D65 2.84029 0.00002 0.00000 0.05079 0.05078 2.89107 D66 -1.25354 0.00001 0.00000 0.04240 0.04232 -1.21122 D67 -2.02394 0.00001 0.00000 0.01825 0.01833 -2.00561 D68 1.79189 0.00003 0.00000 0.04107 0.04163 1.83353 D69 -0.43008 0.00000 0.00000 0.00032 0.00004 -0.43005 D70 -0.69611 0.00001 0.00000 0.00132 0.00101 -0.69510 D71 0.75004 -0.00001 0.00000 0.01504 0.01525 0.76530 D72 0.00634 0.00000 0.00000 -0.00660 -0.00664 -0.00030 D73 -2.88318 0.00000 0.00000 -0.01117 -0.01118 -2.89436 D74 2.89983 0.00000 0.00000 -0.01326 -0.01338 2.88645 D75 0.01031 -0.00001 0.00000 -0.01784 -0.01791 -0.00760 D76 -2.78744 -0.00001 0.00000 -0.00889 -0.00909 -2.79653 D77 1.76012 0.00000 0.00000 -0.00825 -0.00818 1.75193 D78 1.72616 -0.00001 0.00000 -0.02857 -0.02862 1.69754 D79 2.13251 0.00001 0.00000 0.00419 0.00427 2.13678 D80 -0.06008 0.00002 0.00000 -0.00427 -0.00421 -0.06429 D81 0.60379 -0.00002 0.00000 -0.00247 -0.00261 0.60119 D82 -1.13184 0.00000 0.00000 -0.00183 -0.00170 -1.13354 D83 -1.16579 -0.00002 0.00000 -0.02215 -0.02213 -1.18793 D84 -0.75944 0.00001 0.00000 0.01061 0.01075 -0.74869 D85 -2.95203 0.00002 0.00000 0.00215 0.00227 -2.94976 D86 -0.59604 0.00000 0.00000 -0.00514 -0.00508 -0.60112 D87 0.74341 0.00003 0.00000 0.00988 0.00981 0.75322 D88 1.13013 0.00002 0.00000 -0.00176 -0.00190 1.12823 D89 1.18747 -0.00002 0.00000 -0.02143 -0.02154 1.16594 D90 2.95119 0.00000 0.00000 -0.00099 -0.00109 2.95010 D91 2.79877 0.00000 0.00000 -0.00943 -0.00932 2.78944 D92 -2.14496 0.00003 0.00000 0.00559 0.00556 -2.13940 D93 -1.75824 0.00001 0.00000 -0.00605 -0.00615 -1.76439 D94 -1.70090 -0.00002 0.00000 -0.02572 -0.02578 -1.72668 D95 0.06282 0.00000 0.00000 -0.00527 -0.00533 0.05748 D96 0.00535 0.00000 0.00000 -0.00602 -0.00612 -0.00078 D97 -2.71954 -0.00001 0.00000 -0.01596 -0.01609 -2.73563 D98 1.76704 -0.00005 0.00000 -0.04828 -0.04820 1.71885 D99 -2.65858 0.00003 0.00000 0.02337 0.02388 -2.63470 D100 0.89973 0.00002 0.00000 0.01344 0.01391 0.91364 D101 -0.89688 -0.00002 0.00000 -0.01888 -0.01819 -0.91507 D102 2.73358 0.00002 0.00000 -0.01659 -0.01652 2.71706 D103 0.00870 0.00001 0.00000 -0.02653 -0.02649 -0.01779 D104 -1.78791 -0.00003 0.00000 -0.05885 -0.05860 -1.84650 D105 -1.70758 -0.00001 0.00000 -0.04533 -0.04567 -1.75325 D106 1.85073 -0.00002 0.00000 -0.05527 -0.05564 1.79508 D107 0.05412 -0.00006 0.00000 -0.08759 -0.08775 -0.03363 D108 -3.08263 0.00001 0.00000 0.02994 0.03024 -3.05239 D109 -0.97130 0.00003 0.00000 0.03608 0.03614 -0.93517 D110 -0.38257 -0.00001 0.00000 -0.01222 -0.01195 -0.39452 D111 1.72876 0.00000 0.00000 -0.00608 -0.00606 1.72270 D112 -1.13157 0.00001 0.00000 -0.00252 -0.00227 -1.13385 D113 0.97976 0.00003 0.00000 0.00363 0.00362 0.98338 D114 2.60234 0.00000 0.00000 0.01457 0.01454 2.61687 D115 0.47284 0.00002 0.00000 0.02129 0.02134 0.49418 D116 -2.15208 -0.00003 0.00000 -0.01423 -0.01421 -2.16629 D117 -1.64194 0.00000 0.00000 0.03012 0.03009 -1.61186 D118 -0.49113 -0.00002 0.00000 -0.00114 -0.00083 -0.49196 D119 -2.62063 0.00000 0.00000 0.00558 0.00598 -2.61465 D120 1.03764 -0.00005 0.00000 -0.02994 -0.02958 1.00806 D121 1.54778 -0.00001 0.00000 0.01441 0.01472 1.56250 D122 -0.05414 0.00001 0.00000 0.01194 0.01206 -0.04208 D123 -2.18363 0.00003 0.00000 0.01866 0.01886 -2.16477 D124 1.47463 -0.00002 0.00000 -0.01685 -0.01670 1.45794 D125 1.98477 0.00002 0.00000 0.02749 0.02761 2.01238 D126 1.15828 0.00001 0.00000 -0.01773 -0.01786 1.14042 D127 -0.97122 0.00003 0.00000 -0.01101 -0.01105 -0.98227 D128 2.68705 -0.00002 0.00000 -0.04653 -0.04661 2.64044 D129 -3.08600 0.00001 0.00000 -0.00218 -0.00231 -3.08831 D130 1.17686 0.00001 0.00000 -0.01826 -0.01835 1.15851 D131 -0.95264 0.00003 0.00000 -0.01153 -0.01155 -0.96419 D132 2.70563 -0.00002 0.00000 -0.04705 -0.04711 2.65853 D133 -3.06742 0.00001 0.00000 -0.00270 -0.00280 -3.07022 D134 -2.61770 0.00002 0.00000 0.01550 0.01565 -2.60205 D135 -0.49976 0.00004 0.00000 0.02299 0.02286 -0.47690 D136 2.16972 0.00002 0.00000 -0.01306 -0.01320 2.15651 D137 1.60539 0.00002 0.00000 0.03104 0.03100 1.63639 D138 0.03772 0.00002 0.00000 0.01370 0.01368 0.05140 D139 2.15566 0.00004 0.00000 0.02119 0.02089 2.17655 D140 -1.45805 0.00002 0.00000 -0.01486 -0.01517 -1.47322 D141 -2.02238 0.00002 0.00000 0.02924 0.02903 -1.99335 D142 -1.13341 0.00000 0.00000 -0.01841 -0.01812 -1.15154 D143 0.98453 0.00002 0.00000 -0.01092 -0.01091 0.97361 D144 -2.62918 0.00000 0.00000 -0.04696 -0.04698 -2.67616 D145 3.08968 0.00000 0.00000 -0.00286 -0.00277 3.08690 D146 -1.15130 -0.00001 0.00000 -0.01907 -0.01882 -1.17012 D147 0.96664 0.00002 0.00000 -0.01158 -0.01162 0.95503 D148 -2.64706 -0.00001 0.00000 -0.04762 -0.04768 -2.69474 D149 3.07179 -0.00001 0.00000 -0.00352 -0.00347 3.06832 D150 3.04660 0.00003 0.00000 0.03060 0.03056 3.07716 D151 0.92871 0.00005 0.00000 0.03548 0.03545 0.96415 D152 1.13493 0.00004 0.00000 -0.00133 -0.00131 1.13362 D153 -0.98296 0.00006 0.00000 0.00355 0.00358 -0.97939 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.135165 0.001800 NO RMS Displacement 0.026227 0.001200 NO Predicted change in Energy=-6.496549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783268 -0.470326 2.821638 2 6 0 1.921178 1.818645 2.920283 3 8 0 1.365737 0.676086 3.498105 4 8 0 1.599866 2.919844 3.242564 5 8 0 1.332560 -1.549237 3.049133 6 6 0 5.680313 1.272475 2.227778 7 6 0 5.579374 -0.281907 2.123632 8 1 0 5.580781 1.737155 1.255046 9 1 0 6.665347 1.534772 2.599391 10 1 0 5.406777 -0.594791 1.102655 11 1 0 6.527209 -0.714180 2.426491 12 6 0 4.235779 -0.248699 4.237584 13 1 0 3.741133 -0.796828 5.015051 14 6 0 4.311780 1.143211 4.319089 15 1 0 3.874361 1.647565 5.158033 16 6 0 2.828253 -0.028742 1.866622 17 1 0 3.109031 -0.651663 1.048590 18 6 0 2.910334 1.337829 1.926664 19 1 0 3.281130 1.991571 1.172206 20 6 0 4.517816 -0.857625 3.043537 21 1 0 4.291504 -1.900523 2.922069 22 6 0 4.674795 1.852999 3.204120 23 1 0 4.565024 2.921571 3.203876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295243 0.000000 3 O 1.395063 1.395649 0.000000 4 O 3.421122 1.191531 2.270368 0.000000 5 O 1.191192 3.421359 2.270404 4.481244 0.000000 6 C 4.310103 3.861212 4.537067 4.515935 5.247822 7 C 3.864341 4.292944 4.534497 5.228739 4.527483 8 H 4.663507 4.021486 4.891194 4.603984 5.662729 9 H 5.282472 4.763475 5.443427 5.290671 6.176730 10 H 4.012506 4.612791 4.866550 5.605751 4.615082 11 H 4.766611 5.279636 5.451788 6.176635 5.298055 12 C 2.840568 3.371434 3.104705 4.240019 3.395952 13 H 2.958191 3.813265 3.180111 4.641162 3.198777 14 C 3.352496 2.850938 3.093766 3.416110 4.211628 15 H 3.783764 2.975184 3.161065 3.234354 4.596493 16 C 1.482919 2.312104 2.301624 3.477976 2.438716 17 H 2.221313 3.319134 3.286657 4.454971 2.821996 18 C 2.310992 1.482191 2.300676 2.439609 3.476271 19 H 3.320415 2.221519 3.287710 2.823956 4.456130 20 C 2.770738 3.730970 3.534756 4.777375 3.259480 21 H 2.889082 4.410290 3.940919 5.530242 2.982431 22 C 3.728949 2.768420 3.524403 3.254970 4.771767 23 H 4.403321 2.878678 3.919721 2.965411 5.519138 6 7 8 9 10 6 C 0.000000 7 C 1.561134 0.000000 8 H 1.082609 2.197967 0.000000 9 H 1.084983 2.169334 1.739111 0.000000 10 H 2.197136 1.081702 2.343389 2.891238 0.000000 11 H 2.168759 1.084885 2.876987 2.259814 1.738438 12 C 2.905163 2.505023 3.827294 3.430342 3.364341 13 H 3.976346 3.464762 4.893160 4.452281 4.256998 14 C 2.502634 2.908228 3.369198 2.941082 3.816427 15 H 3.462449 3.979639 4.260658 3.788004 4.880835 16 C 3.155605 2.774673 3.326985 4.207709 2.748243 17 H 3.421152 2.719380 3.443635 4.453411 2.299085 18 C 2.787064 3.128277 2.782413 3.819878 3.262857 19 H 2.717979 3.369842 2.315164 3.701141 3.348504 20 C 2.560115 1.518085 3.325880 3.245416 2.150896 21 H 3.532528 2.217212 4.204035 4.188139 2.501807 22 C 1.517010 2.558034 2.152468 2.104581 3.308115 23 H 2.217240 3.529604 2.496506 2.588430 4.181923 11 12 13 14 15 11 H 0.000000 12 C 2.957597 0.000000 13 H 3.803905 1.072183 0.000000 14 C 3.455424 1.396364 2.138633 0.000000 15 H 4.480710 2.138613 2.452193 1.072164 0.000000 16 C 3.803361 2.766038 3.366885 3.096598 3.838976 17 H 3.685982 3.406116 4.019134 3.919738 4.770713 18 C 4.188359 3.100681 3.845142 2.779500 3.386300 19 H 4.408100 3.914933 4.770139 3.418307 4.044389 20 C 2.106890 1.369702 2.119859 2.381770 3.340824 21 H 2.579029 2.112394 2.429326 3.349089 4.214555 22 C 3.259839 2.382838 3.342571 1.370669 2.121480 23 H 4.203948 3.350756 4.217303 2.114331 2.432866 16 17 18 19 20 16 C 0.000000 17 H 1.065853 0.000000 18 C 1.370350 2.183707 0.000000 19 H 2.183798 2.651713 1.064929 0.000000 20 C 2.219639 2.450900 2.941329 3.626180 0.000000 21 H 2.599737 2.543190 3.658604 4.385347 1.074062 22 C 2.956276 3.656673 2.238440 2.467828 2.719909 23 H 3.675454 4.419635 2.622499 2.577007 3.782890 21 22 23 21 H 0.000000 22 C 3.783568 0.000000 23 H 4.838059 1.074196 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 -1.460691 -1.141573 -0.218694 2 6 0 -1.450281 1.153638 -0.224865 3 8 0 -2.003856 0.009706 0.352032 4 8 0 -1.858840 2.248862 0.006025 5 8 0 -1.877136 -2.232330 0.017443 6 6 0 2.383279 0.786922 -0.504686 7 6 0 2.372824 -0.773818 -0.538150 8 1 0 2.361676 1.199960 -1.505173 9 1 0 3.309848 1.120686 -0.049429 10 1 0 2.323171 -1.142608 -1.553832 11 1 0 3.304879 -1.138048 -0.119121 12 6 0 0.817293 -0.718245 1.424597 13 1 0 0.273187 -1.256705 2.175320 14 6 0 0.813583 0.678013 1.441431 15 1 0 0.266449 1.195303 2.204707 16 6 0 -0.346099 -0.686829 -1.084685 17 1 0 0.049301 -1.330159 -1.836901 18 6 0 -0.340257 0.683507 -1.087253 19 1 0 0.073074 1.321445 -1.833086 20 6 0 1.252229 -1.364888 0.298202 21 1 0 1.093039 -2.423290 0.208458 22 6 0 1.253725 1.354789 0.333738 23 1 0 1.090399 2.414412 0.267256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364196 0.8953878 0.6725343 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6643702786 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610337562 A.U. after 13 cycles Convg = 0.3365D-08 -V/T = 2.0019 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 0.000404276 0.001547585 -0.000555814 2 6 0.000492429 -0.001162821 -0.000636370 3 8 0.000861285 -0.000330322 -0.000980312 4 8 -0.000051818 0.000202253 0.000085451 5 8 -0.000327784 -0.000604468 0.000299228 6 6 -0.000128755 -0.000240882 -0.000620932 7 6 0.000186127 0.000110002 -0.000072248 8 1 -0.000073835 -0.000550608 0.000493534 9 1 0.000063267 -0.000123871 0.000020330 10 1 0.000120422 0.000229131 -0.000101262 11 1 0.000035831 0.000043963 0.000079477 12 6 -0.000327838 0.001062643 0.001266013 13 1 0.000102428 0.000009129 0.000111567 14 6 0.000178938 -0.000095507 0.000106548 15 1 -0.000073756 0.000001825 -0.000033744 16 6 -0.000814555 0.000058826 0.000172719 17 1 -0.000066727 0.000310821 0.000434226 18 6 -0.000494276 0.000470977 0.001208854 19 1 -0.000184430 0.000022673 -0.000145340 20 6 0.000296470 -0.000714140 -0.001275329 21 1 0.000220925 -0.000078180 0.000051370 22 6 -0.000297024 0.000005917 0.000068711 23 1 -0.000121600 -0.000174947 0.000023325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547585 RMS 0.000493067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001371022 RMS 0.000184649 Search for a saddle point. Step number 69 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 18 19 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 52 56 57 58 60 61 62 63 64 65 66 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02734 0.00073 0.00237 0.00415 0.00775 Eigenvalues --- 0.00886 0.00938 0.01051 0.01079 0.01267 Eigenvalues --- 0.01366 0.01495 0.01580 0.02124 0.02171 Eigenvalues --- 0.02327 0.02417 0.02679 0.02893 0.03089 Eigenvalues --- 0.03205 0.03354 0.03425 0.03764 0.03959 Eigenvalues --- 0.04124 0.04530 0.04742 0.05625 0.06061 Eigenvalues --- 0.07181 0.08456 0.09753 0.10094 0.11808 Eigenvalues --- 0.12277 0.13394 0.14287 0.14845 0.17742 Eigenvalues --- 0.19580 0.20558 0.23907 0.25838 0.26295 Eigenvalues --- 0.27433 0.28384 0.28838 0.30378 0.30582 Eigenvalues --- 0.31129 0.31788 0.33886 0.38219 0.39253 Eigenvalues --- 0.39640 0.40435 0.40528 0.40667 0.41063 Eigenvalues --- 0.53084 0.92575 0.95418 Eigenvectors required to have negative eigenvalues: R22 R28 R27 R23 R29 1 0.34683 0.33065 0.24886 0.24610 0.22626 R24 R25 R30 D76 D97 1 0.21333 0.19017 0.16994 -0.12031 -0.11780 RFO step: Lambda0=2.057542274D-06 Lambda=-6.42308206D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00981898 RMS(Int)= 0.00007166 Iteration 2 RMS(Cart)= 0.00007056 RMS(Int)= 0.00003868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 -0.00106 0.00000 -0.00087 -0.00085 2.63543 R2 2.25103 0.00073 0.00000 0.00104 0.00104 2.25206 R3 2.80231 -0.00097 0.00000 -0.00380 -0.00380 2.79851 R4 2.63739 -0.00070 0.00000 -0.00315 -0.00314 2.63425 R5 2.25167 0.00022 0.00000 0.00045 0.00045 2.25212 R6 2.80094 -0.00136 0.00000 -0.00193 -0.00194 2.79899 R7 2.95012 -0.00043 0.00000 -0.00229 -0.00216 2.94795 R8 2.04583 -0.00044 0.00000 -0.00189 -0.00174 2.04410 R9 2.05032 0.00003 0.00000 -0.00004 -0.00004 2.05028 R10 2.86673 0.00028 0.00000 0.00138 0.00142 2.86815 R11 2.04412 0.00001 0.00000 -0.00007 -0.00007 2.04405 R12 2.05014 0.00004 0.00000 0.00020 0.00020 2.05034 R13 2.86876 0.00019 0.00000 -0.00098 -0.00090 2.86786 R14 6.28709 -0.00028 0.00000 -0.06060 -0.06073 6.22636 R15 2.02613 0.00003 0.00000 0.00000 0.00000 2.02613 R16 2.63875 -0.00042 0.00000 -0.00044 -0.00041 2.63833 R17 2.58836 0.00137 0.00000 0.00178 0.00179 2.59016 R18 2.02610 0.00000 0.00000 0.00004 0.00004 2.02614 R19 2.59019 0.00003 0.00000 0.00040 0.00042 2.59061 R20 2.01417 -0.00039 0.00000 -0.00136 -0.00137 2.01280 R21 2.58959 -0.00009 0.00000 -0.00057 -0.00048 2.58910 R22 4.19451 0.00016 0.00000 0.02517 0.02515 4.21966 R23 4.91279 0.00016 0.00000 0.03092 0.03093 4.94372 R24 5.58655 0.00003 0.00000 -0.01347 -0.01354 5.57301 R25 4.63153 -0.00007 0.00000 0.02115 0.02123 4.65276 R26 2.01243 0.00001 0.00000 0.00028 0.00030 2.01272 R27 5.55831 -0.00001 0.00000 0.01917 0.01903 5.57734 R28 4.23004 0.00001 0.00000 -0.01818 -0.01822 4.21181 R29 4.95581 -0.00008 0.00000 -0.02146 -0.02145 4.93435 R30 4.66352 0.00004 0.00000 -0.01609 -0.01605 4.64747 R31 2.02968 -0.00001 0.00000 -0.00023 -0.00020 2.02948 R32 2.02994 -0.00012 0.00000 -0.00040 -0.00038 2.02956 A1 2.13940 -0.00009 0.00000 -0.00095 -0.00094 2.13846 A2 1.85301 -0.00019 0.00000 -0.00089 -0.00090 1.85211 A3 2.29073 0.00028 0.00000 0.00183 0.00184 2.29257 A4 2.13802 0.00005 0.00000 0.00058 0.00059 2.13861 A5 1.85206 -0.00012 0.00000 0.00024 0.00023 1.85229 A6 2.29306 0.00008 0.00000 -0.00083 -0.00082 2.29224 A7 1.93144 0.00035 0.00000 0.00059 0.00061 1.93205 A8 1.94065 -0.00008 0.00000 -0.00235 -0.00228 1.93837 A9 1.89891 -0.00008 0.00000 -0.00031 -0.00030 1.89861 A10 1.96178 0.00013 0.00000 0.00140 0.00131 1.96309 A11 1.86236 0.00003 0.00000 0.00107 0.00104 1.86340 A12 1.93166 0.00001 0.00000 -0.00045 -0.00044 1.93122 A13 1.86379 -0.00002 0.00000 0.00077 0.00079 1.86459 A14 1.94044 -0.00014 0.00000 -0.00156 -0.00154 1.93890 A15 1.89823 0.00001 0.00000 0.00017 0.00017 1.89840 A16 1.96318 -0.00005 0.00000 -0.00007 -0.00010 1.96307 A17 1.86256 0.00000 0.00000 0.00067 0.00066 1.86322 A18 1.92909 0.00018 0.00000 0.00187 0.00187 1.93096 A19 1.86572 0.00001 0.00000 -0.00104 -0.00103 1.86469 A20 1.24831 0.00010 0.00000 0.01654 0.01653 1.26484 A21 2.08562 0.00005 0.00000 0.00016 0.00016 2.08578 A22 2.09423 0.00019 0.00000 0.00069 0.00068 2.09491 A23 2.07468 -0.00024 0.00000 0.00030 0.00030 2.07498 A24 2.08561 -0.00005 0.00000 0.00006 0.00006 2.08567 A25 2.07501 0.00012 0.00000 -0.00015 -0.00015 2.07486 A26 2.09550 -0.00007 0.00000 -0.00057 -0.00057 2.09494 A27 2.10119 0.00000 0.00000 0.00187 0.00187 2.10306 A28 1.88699 -0.00003 0.00000 0.00114 0.00114 1.88812 A29 1.65462 0.00008 0.00000 -0.00729 -0.00727 1.64735 A30 1.49148 0.00008 0.00000 -0.01032 -0.01027 1.48121 A31 1.91594 0.00001 0.00000 0.00720 0.00717 1.92311 A32 1.52196 -0.00004 0.00000 -0.01732 -0.01736 1.50460 A33 0.96330 0.00008 0.00000 0.00920 0.00929 0.97259 A34 1.23017 -0.00012 0.00000 0.00490 0.00489 1.23506 A35 1.56192 -0.00014 0.00000 0.00123 0.00124 1.56316 A36 0.68967 0.00001 0.00000 0.00566 0.00569 0.69536 A37 2.21514 0.00003 0.00000 0.00080 0.00077 2.21590 A38 1.31039 -0.00002 0.00000 0.00611 0.00614 1.31654 A39 2.15879 0.00000 0.00000 -0.01119 -0.01118 2.14761 A40 2.30030 -0.00006 0.00000 -0.00500 -0.00513 2.29517 A41 1.07283 -0.00003 0.00000 0.00070 0.00070 1.07353 A42 1.49377 -0.00004 0.00000 -0.00248 -0.00246 1.49131 A43 1.88904 -0.00001 0.00000 -0.00117 -0.00117 1.88787 A44 2.10384 0.00002 0.00000 -0.00125 -0.00125 2.10259 A45 1.93083 0.00003 0.00000 -0.00670 -0.00671 1.92412 A46 1.63967 0.00002 0.00000 0.00795 0.00796 1.64763 A47 1.46931 0.00003 0.00000 0.01132 0.01135 1.48066 A48 2.21680 -0.00004 0.00000 -0.00131 -0.00136 2.21545 A49 2.29344 0.00003 0.00000 0.00419 0.00410 2.29755 A50 2.13760 -0.00004 0.00000 0.01002 0.01002 2.14761 A51 1.32288 0.00003 0.00000 -0.00569 -0.00566 1.31722 A52 1.07503 -0.00001 0.00000 -0.00167 -0.00165 1.07337 A53 1.49172 -0.00003 0.00000 0.00035 0.00038 1.49210 A54 2.09861 -0.00005 0.00000 -0.00143 -0.00147 2.09714 A55 1.64021 0.00001 0.00000 -0.00215 -0.00220 1.63802 A56 1.44732 0.00005 0.00000 -0.00618 -0.00617 1.44116 A57 1.43942 0.00002 0.00000 0.00415 0.00407 1.44349 A58 2.03426 -0.00001 0.00000 0.00062 0.00067 2.03493 A59 1.71073 -0.00001 0.00000 -0.00255 -0.00254 1.70819 A60 2.15779 -0.00009 0.00000 -0.00422 -0.00428 2.15352 A61 1.45721 -0.00002 0.00000 -0.00742 -0.00739 1.44982 A62 2.07930 0.00005 0.00000 0.00084 0.00083 2.08014 A63 0.81490 -0.00008 0.00000 -0.00356 -0.00352 0.81138 A64 1.43884 0.00006 0.00000 0.01087 0.01087 1.44972 A65 2.17324 0.00000 0.00000 0.00291 0.00291 2.17615 A66 2.09545 0.00006 0.00000 0.00083 0.00084 2.09629 A67 1.44975 -0.00007 0.00000 -0.00456 -0.00460 1.44516 A68 1.63796 -0.00006 0.00000 0.00171 0.00168 1.63964 A69 1.43629 -0.00004 0.00000 0.00599 0.00598 1.44227 A70 2.03562 0.00006 0.00000 -0.00039 -0.00038 2.03524 A71 1.44343 0.00019 0.00000 0.00741 0.00743 1.45087 A72 1.70750 0.00013 0.00000 0.00228 0.00227 1.70977 A73 2.15229 0.00012 0.00000 0.00343 0.00337 2.15566 A74 2.08088 -0.00014 0.00000 -0.00096 -0.00098 2.07990 A75 0.80998 -0.00003 0.00000 0.00204 0.00206 0.81204 A76 2.17640 -0.00004 0.00000 -0.00142 -0.00143 2.17497 A77 1.45680 -0.00001 0.00000 -0.00836 -0.00833 1.44846 A78 3.62315 -0.00004 0.00000 -0.01545 -0.01549 3.60766 A79 3.39180 0.00005 0.00000 0.00384 0.00384 3.39564 D1 -3.00531 0.00000 0.00000 0.00063 0.00061 -3.00471 D2 0.14573 0.00005 0.00000 0.00038 0.00036 0.14609 D3 -2.83716 -0.00002 0.00000 -0.00877 -0.00878 -2.84594 D4 -0.08656 -0.00001 0.00000 0.00019 0.00022 -0.08634 D5 1.83970 -0.00004 0.00000 -0.00407 -0.00413 1.83557 D6 2.22856 -0.00005 0.00000 -0.00878 -0.00882 2.21974 D7 0.76860 -0.00004 0.00000 -0.00144 -0.00142 0.76718 D8 0.31502 0.00003 0.00000 -0.00904 -0.00903 0.30599 D9 3.06563 0.00004 0.00000 -0.00007 -0.00004 3.06559 D10 -1.29130 0.00002 0.00000 -0.00433 -0.00439 -1.29569 D11 -0.90244 0.00000 0.00000 -0.00904 -0.00907 -0.91151 D12 -2.36240 0.00002 0.00000 -0.00170 -0.00167 -2.36407 D13 3.00444 -0.00008 0.00000 0.00015 0.00017 3.00461 D14 -0.14612 -0.00006 0.00000 -0.00077 -0.00076 -0.14688 D15 0.08778 0.00001 0.00000 0.00080 0.00080 0.08858 D16 2.85382 -0.00008 0.00000 -0.00853 -0.00853 2.84529 D17 -0.76507 -0.00005 0.00000 -0.00163 -0.00166 -0.76673 D18 -1.83118 -0.00004 0.00000 -0.00381 -0.00377 -1.83495 D19 -2.21238 -0.00003 0.00000 -0.00744 -0.00741 -2.21979 D20 -3.06390 0.00003 0.00000 -0.00023 -0.00023 -3.06413 D21 -0.29785 -0.00006 0.00000 -0.00956 -0.00957 -0.30742 D22 2.36644 -0.00003 0.00000 -0.00266 -0.00270 2.36374 D23 1.30034 -0.00003 0.00000 -0.00484 -0.00481 1.29553 D24 0.91914 -0.00001 0.00000 -0.00848 -0.00845 0.91068 D25 -0.02265 0.00005 0.00000 0.02072 0.02073 -0.00192 D26 2.02320 -0.00002 0.00000 0.02074 0.02075 2.04395 D27 -2.19673 -0.00004 0.00000 0.01951 0.01953 -2.17720 D28 -2.06879 0.00011 0.00000 0.02098 0.02097 -2.04782 D29 -0.02294 0.00003 0.00000 0.02099 0.02099 -0.00195 D30 2.04031 0.00002 0.00000 0.01976 0.01976 2.06008 D31 2.15394 0.00011 0.00000 0.01938 0.01938 2.17332 D32 -2.08339 0.00003 0.00000 0.01939 0.01940 -2.06399 D33 -0.02014 0.00002 0.00000 0.01817 0.01818 -0.00196 D34 1.03015 0.00013 0.00000 0.00509 0.00509 1.03523 D35 3.09842 0.00000 0.00000 0.00406 0.00410 3.10252 D36 -1.16330 0.00000 0.00000 0.00535 0.00540 -1.15790 D37 0.57992 0.00011 0.00000 -0.01326 -0.01328 0.56664 D38 -0.77087 -0.00005 0.00000 -0.01899 -0.01901 -0.78988 D39 -1.18892 -0.00002 0.00000 -0.01711 -0.01711 -1.20602 D40 -1.58780 -0.00003 0.00000 -0.02113 -0.02111 -1.60891 D41 -2.96103 0.00002 0.00000 -0.01489 -0.01489 -2.97592 D42 2.76145 0.00012 0.00000 -0.01565 -0.01564 2.74581 D43 1.41066 -0.00005 0.00000 -0.02138 -0.02137 1.38930 D44 0.99261 -0.00001 0.00000 -0.01950 -0.01946 0.97315 D45 0.59373 -0.00002 0.00000 -0.02352 -0.02347 0.57027 D46 -0.77950 0.00002 0.00000 -0.01727 -0.01725 -0.79675 D47 -1.50117 0.00015 0.00000 -0.01418 -0.01418 -1.51535 D48 -2.85195 -0.00001 0.00000 -0.01990 -0.01991 -2.87186 D49 3.01318 0.00002 0.00000 -0.01802 -0.01801 2.99517 D50 2.61430 0.00001 0.00000 -0.02205 -0.02201 2.59229 D51 1.24107 0.00006 0.00000 -0.01580 -0.01579 1.22528 D52 -0.55110 0.00000 0.00000 -0.01232 -0.01231 -0.56340 D53 1.22348 -0.00002 0.00000 -0.01690 -0.01689 1.20659 D54 1.63069 -0.00009 0.00000 -0.02155 -0.02155 1.60914 D55 0.80876 -0.00001 0.00000 -0.01817 -0.01815 0.79062 D56 2.98967 0.00000 0.00000 -0.01260 -0.01261 2.97706 D57 -2.73141 0.00008 0.00000 -0.01165 -0.01164 -2.74305 D58 -0.95684 0.00007 0.00000 -0.01623 -0.01622 -0.97306 D59 -0.54963 -0.00001 0.00000 -0.02088 -0.02089 -0.57051 D60 -1.37155 0.00008 0.00000 -0.01749 -0.01748 -1.38903 D61 0.80935 0.00009 0.00000 -0.01193 -0.01194 0.79741 D62 1.53121 -0.00001 0.00000 -0.01282 -0.01281 1.51839 D63 -2.97740 -0.00002 0.00000 -0.01740 -0.01740 -2.99480 D64 -2.57019 -0.00010 0.00000 -0.02205 -0.02206 -2.59225 D65 2.89107 -0.00002 0.00000 -0.01867 -0.01866 2.87241 D66 -1.21122 -0.00001 0.00000 -0.01310 -0.01311 -1.22433 D67 -2.00561 -0.00002 0.00000 -0.00716 -0.00718 -2.01279 D68 1.83353 -0.00004 0.00000 -0.01980 -0.01973 1.81380 D69 -0.43005 -0.00003 0.00000 -0.00181 -0.00185 -0.43190 D70 -0.69510 -0.00003 0.00000 -0.00117 -0.00121 -0.69631 D71 0.76530 0.00007 0.00000 -0.00587 -0.00585 0.75945 D72 -0.00030 -0.00003 0.00000 -0.00008 -0.00009 -0.00039 D73 -2.89436 -0.00002 0.00000 0.00298 0.00297 -2.89139 D74 2.88645 0.00000 0.00000 0.00505 0.00503 2.89148 D75 -0.00760 0.00001 0.00000 0.00811 0.00809 0.00049 D76 -2.79653 0.00003 0.00000 0.00359 0.00356 -2.79296 D77 1.75193 0.00003 0.00000 0.00804 0.00806 1.75999 D78 1.69754 0.00007 0.00000 0.01662 0.01658 1.71412 D79 2.13678 0.00001 0.00000 0.00295 0.00298 2.13976 D80 -0.06429 0.00001 0.00000 0.00381 0.00382 -0.06047 D81 0.60119 0.00002 0.00000 -0.00149 -0.00150 0.59968 D82 -1.13354 0.00003 0.00000 0.00297 0.00299 -1.13055 D83 -1.18793 0.00006 0.00000 0.01155 0.01151 -1.17641 D84 -0.74869 0.00000 0.00000 -0.00213 -0.00209 -0.75078 D85 -2.94976 0.00000 0.00000 -0.00127 -0.00125 -2.95101 D86 -0.60112 -0.00003 0.00000 -0.00020 -0.00019 -0.60131 D87 0.75322 -0.00001 0.00000 -0.00121 -0.00123 0.75199 D88 1.12823 0.00000 0.00000 0.00339 0.00336 1.13159 D89 1.16594 0.00006 0.00000 0.01129 0.01130 1.17723 D90 2.95010 0.00002 0.00000 0.00133 0.00131 2.95141 D91 2.78944 -0.00002 0.00000 0.00278 0.00279 2.79224 D92 -2.13940 0.00000 0.00000 0.00177 0.00175 -2.13764 D93 -1.76439 0.00001 0.00000 0.00637 0.00635 -1.75804 D94 -1.72668 0.00007 0.00000 0.01427 0.01428 -1.71240 D95 0.05748 0.00003 0.00000 0.00431 0.00429 0.06178 D96 -0.00078 0.00000 0.00000 -0.00054 -0.00056 -0.00133 D97 -2.73563 0.00007 0.00000 0.00955 0.00952 -2.72611 D98 1.71885 0.00004 0.00000 0.01629 0.01635 1.73520 D99 -2.63470 0.00000 0.00000 -0.01112 -0.01101 -2.64570 D100 0.91364 0.00007 0.00000 -0.00104 -0.00093 0.91270 D101 -0.91507 0.00005 0.00000 0.00571 0.00590 -0.90917 D102 2.71706 0.00000 0.00000 0.00949 0.00951 2.72657 D103 -0.01779 0.00007 0.00000 0.01958 0.01959 0.00180 D104 -1.84650 0.00004 0.00000 0.02632 0.02642 -1.82008 D105 -1.75325 -0.00006 0.00000 0.01560 0.01549 -1.73776 D106 1.79508 0.00001 0.00000 0.02569 0.02557 1.82065 D107 -0.03363 -0.00001 0.00000 0.03243 0.03240 -0.00123 D108 -3.05239 0.00001 0.00000 -0.01174 -0.01169 -3.06408 D109 -0.93517 -0.00005 0.00000 -0.01408 -0.01406 -0.94923 D110 -0.39452 0.00004 0.00000 0.00486 0.00491 -0.38961 D111 1.72270 -0.00002 0.00000 0.00252 0.00254 1.72524 D112 -1.13385 -0.00003 0.00000 0.00041 0.00042 -1.13342 D113 0.98338 -0.00008 0.00000 -0.00193 -0.00194 0.98143 D114 2.61687 0.00000 0.00000 -0.00805 -0.00805 2.60882 D115 0.49418 -0.00003 0.00000 -0.00829 -0.00828 0.48590 D116 -2.16629 0.00002 0.00000 0.00442 0.00442 -2.16188 D117 -1.61186 0.00002 0.00000 -0.01213 -0.01212 -1.62398 D118 -0.49196 0.00011 0.00000 0.00076 0.00082 -0.49114 D119 -2.61465 0.00007 0.00000 0.00052 0.00058 -2.61407 D120 1.00806 0.00013 0.00000 0.01324 0.01328 1.02135 D121 1.56250 0.00012 0.00000 -0.00331 -0.00325 1.55925 D122 -0.04208 -0.00001 0.00000 -0.00485 -0.00484 -0.04692 D123 -2.16477 -0.00005 0.00000 -0.00510 -0.00507 -2.16985 D124 1.45794 0.00001 0.00000 0.00762 0.00763 1.46557 D125 2.01238 0.00001 0.00000 -0.00893 -0.00891 2.00347 D126 1.14042 -0.00008 0.00000 0.00467 0.00465 1.14507 D127 -0.98227 -0.00011 0.00000 0.00443 0.00442 -0.97785 D128 2.64044 -0.00005 0.00000 0.01714 0.01712 2.65756 D129 -3.08831 -0.00006 0.00000 0.00059 0.00058 -3.08772 D130 1.15851 -0.00007 0.00000 0.00475 0.00475 1.16326 D131 -0.96419 -0.00010 0.00000 0.00451 0.00452 -0.95967 D132 2.65853 -0.00005 0.00000 0.01722 0.01722 2.67574 D133 -3.07022 -0.00005 0.00000 0.00068 0.00068 -3.06954 D134 -2.60205 -0.00003 0.00000 -0.00771 -0.00769 -2.60974 D135 -0.47690 -0.00008 0.00000 -0.00841 -0.00843 -0.48533 D136 2.15651 -0.00008 0.00000 0.00437 0.00435 2.16087 D137 1.63639 -0.00003 0.00000 -0.01199 -0.01201 1.62438 D138 0.05140 0.00002 0.00000 -0.00440 -0.00440 0.04699 D139 2.17655 -0.00003 0.00000 -0.00510 -0.00514 2.17140 D140 -1.47322 -0.00004 0.00000 0.00768 0.00764 -1.46558 D141 -1.99335 0.00001 0.00000 -0.00868 -0.00872 -2.00207 D142 -1.15154 -0.00003 0.00000 0.00520 0.00523 -1.14630 D143 0.97361 -0.00008 0.00000 0.00450 0.00450 0.97811 D144 -2.67616 -0.00009 0.00000 0.01728 0.01728 -2.65887 D145 3.08690 -0.00003 0.00000 0.00092 0.00092 3.08782 D146 -1.17012 -0.00001 0.00000 0.00550 0.00552 -1.16460 D147 0.95503 -0.00006 0.00000 0.00480 0.00478 0.95981 D148 -2.69474 -0.00007 0.00000 0.01758 0.01757 -2.67718 D149 3.06832 -0.00001 0.00000 0.00122 0.00120 3.06952 D150 3.07716 -0.00007 0.00000 -0.01232 -0.01232 3.06484 D151 0.96415 -0.00014 0.00000 -0.01388 -0.01388 0.95027 D152 1.13362 -0.00010 0.00000 -0.00048 -0.00045 1.13317 D153 -0.97939 -0.00016 0.00000 -0.00204 -0.00202 -0.98140 Item Value Threshold Converged? Maximum Force 0.001371 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.050892 0.001800 NO RMS Displacement 0.009813 0.001200 NO Predicted change in Energy=-3.211003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784457 -0.471398 2.806671 2 6 0 1.918854 1.815197 2.932438 3 8 0 1.365588 0.666404 3.495797 4 8 0 1.596302 2.912508 3.267382 5 8 0 1.333583 -1.553296 3.022202 6 6 0 5.674916 1.265318 2.218594 7 6 0 5.584027 -0.289631 2.132311 8 1 0 5.561222 1.716130 1.241919 9 1 0 6.662213 1.538225 2.576230 10 1 0 5.423123 -0.614164 1.113101 11 1 0 6.531390 -0.712863 2.449459 12 6 0 4.234060 -0.245036 4.241200 13 1 0 3.738828 -0.788956 5.021245 14 6 0 4.314652 1.146684 4.317653 15 1 0 3.880033 1.655478 5.155397 16 6 0 2.828012 -0.017259 1.859130 17 1 0 3.117131 -0.631465 1.038365 18 6 0 2.909210 1.348326 1.934903 19 1 0 3.272907 2.010503 1.184134 20 6 0 4.518411 -0.860313 3.049871 21 1 0 4.290196 -1.903036 2.931444 22 6 0 4.674959 1.851533 3.198408 23 1 0 4.569276 2.920314 3.196301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293991 0.000000 3 O 1.394611 1.393988 0.000000 4 O 3.420303 1.191771 2.269445 0.000000 5 O 1.191740 3.420138 2.269887 4.480239 0.000000 6 C 4.300893 3.862634 4.534341 4.521978 5.238086 7 C 3.863228 4.301626 4.535231 5.238704 4.522723 8 H 4.636559 4.016779 4.877011 4.610250 5.633071 9 H 5.280548 4.764772 5.446091 5.294317 6.176625 10 H 4.016024 4.635912 4.876544 5.632309 4.609878 11 H 4.766475 5.282031 5.448184 6.177978 5.296372 12 C 2.847748 3.364164 3.100723 4.228023 3.407384 13 H 2.970648 3.802241 3.174482 4.622477 3.219564 14 C 3.362014 2.847029 3.098885 3.407437 4.225500 15 H 3.798888 2.968717 3.170957 3.218719 4.618567 16 C 1.480906 2.310077 2.298860 3.476179 2.438332 17 H 2.220033 3.318062 3.285017 4.454343 2.822485 18 C 2.310074 1.481164 2.298733 2.438420 3.476238 19 H 3.317822 2.219948 3.284547 2.822151 4.454227 20 C 2.772166 3.732270 3.531289 4.777050 3.259466 21 H 2.888578 4.410048 3.933681 5.528054 2.978610 22 C 3.728869 2.769146 3.527733 3.257077 4.773751 23 H 4.405761 2.883685 3.928539 2.973834 5.523876 6 7 8 9 10 6 C 0.000000 7 C 1.559990 0.000000 8 H 1.081690 2.194628 0.000000 9 H 1.084960 2.168089 1.739028 0.000000 10 H 2.194987 1.081666 2.337934 2.882512 0.000000 11 H 2.167959 1.084992 2.880866 2.258448 1.738922 12 C 2.906573 2.504359 3.821416 3.442103 3.366769 13 H 3.977855 3.464105 4.886704 4.465428 4.259224 14 C 2.504085 2.906894 3.367246 2.949051 3.820792 15 H 3.463906 3.978203 4.259740 3.795573 4.885956 16 C 3.143101 2.782882 3.294849 4.199389 2.765404 17 H 3.396026 2.720136 3.395029 4.431726 2.307268 18 C 2.781457 3.142692 2.765624 3.812138 3.293401 19 H 2.719385 3.395722 2.307895 3.694370 3.393722 20 C 2.558678 1.517608 3.315751 3.251647 2.151784 21 H 3.530449 2.217135 4.191464 4.194630 2.500218 22 C 1.517761 2.558818 2.152126 2.105813 3.314803 23 H 2.217513 3.530657 2.500724 2.583610 4.190622 11 12 13 14 15 11 H 0.000000 12 C 2.950750 0.000000 13 H 3.797141 1.072182 0.000000 14 C 3.444125 1.396146 2.138531 0.000000 15 H 4.467756 2.138469 2.452182 1.072185 0.000000 16 C 3.814101 2.775448 3.379952 3.099871 3.843199 17 H 3.695264 3.413943 4.034184 3.917856 4.770962 18 C 4.199221 3.100490 3.844704 2.773702 3.377635 19 H 4.431194 3.918791 4.772575 3.413262 4.033060 20 C 2.105783 1.370651 2.121121 2.382609 3.342151 21 H 2.582977 2.113664 2.431553 3.350069 4.216305 22 C 3.253213 2.382731 3.342343 1.370891 2.121356 23 H 4.196146 3.350168 4.216485 2.113771 2.431650 16 17 18 19 20 16 C 0.000000 17 H 1.065126 0.000000 18 C 1.370094 2.183251 0.000000 19 H 2.182973 2.650568 1.065086 0.000000 20 C 2.232947 2.462136 2.951401 3.643328 0.000000 21 H 2.616103 2.564512 3.670364 4.404970 1.073955 22 C 2.949112 3.641139 2.228796 2.459333 2.720419 23 H 3.667337 4.402334 2.611147 2.560692 3.783803 21 22 23 21 H 0.000000 22 C 3.783663 0.000000 23 H 4.838671 1.073995 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 -1.454734 -1.147955 -0.222160 2 6 0 -1.456850 1.146035 -0.221339 3 8 0 -2.002833 -0.001291 0.352026 4 8 0 -1.870599 2.238809 0.013130 5 8 0 -1.866748 -2.241428 0.011948 6 6 0 2.376847 0.782491 -0.522240 7 6 0 2.378865 -0.777498 -0.523501 8 1 0 2.340433 1.171971 -1.530720 9 1 0 3.305948 1.132669 -0.084880 10 1 0 2.341530 -1.165963 -1.532313 11 1 0 3.309814 -1.125773 -0.088477 12 6 0 0.818242 -0.698658 1.433551 13 1 0 0.275121 -1.227844 2.191545 14 6 0 0.815764 0.697487 1.433836 15 1 0 0.270436 1.224333 2.191881 16 6 0 -0.344922 -0.684758 -1.086363 17 1 0 0.059794 -1.324402 -1.835731 18 6 0 -0.345326 0.685336 -1.085121 19 1 0 0.057791 1.326165 -1.834282 20 6 0 1.256483 -1.359802 0.315732 21 1 0 1.097947 -2.419145 0.238033 22 6 0 1.251212 1.360612 0.315806 23 1 0 1.089141 2.419518 0.238889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365777 0.8950167 0.6725049 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6727209527 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610367433 A.U. after 12 cycles Convg = 0.4985D-08 -V/T = 2.0019 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 -0.000005846 0.000131732 -0.000037719 2 6 0.000071632 0.000006252 -0.000021245 3 8 0.000122423 -0.000209708 -0.000173575 4 8 0.000021928 -0.000060286 -0.000036142 5 8 0.000004905 0.000092236 0.000019868 6 6 -0.000027102 0.000083727 -0.000052134 7 6 0.000018414 -0.000065672 0.000017496 8 1 0.000013371 0.000023131 0.000013103 9 1 0.000009817 -0.000000246 -0.000010751 10 1 0.000023346 0.000019112 -0.000012535 11 1 -0.000000039 -0.000013410 -0.000006595 12 6 0.000049733 0.000011227 0.000053341 13 1 -0.000019956 0.000005095 -0.000004874 14 6 0.000001186 0.000055850 -0.000008843 15 1 0.000002076 0.000005605 0.000001154 16 6 -0.000033680 -0.000200526 0.000139914 17 1 -0.000008509 0.000030922 0.000036813 18 6 -0.000205567 0.000112575 0.000083738 19 1 0.000019984 -0.000000893 -0.000016595 20 6 -0.000048456 0.000064335 -0.000060283 21 1 -0.000063618 -0.000036813 -0.000007337 22 6 0.000049997 -0.000076933 0.000081335 23 1 0.000003960 0.000022688 0.000001865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209708 RMS 0.000067231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000237950 RMS 0.000025641 Search for a saddle point. Step number 70 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 52 54 56 57 58 59 60 61 62 63 64 65 66 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02742 0.00055 0.00283 0.00601 0.00779 Eigenvalues --- 0.00888 0.00926 0.01038 0.01089 0.01264 Eigenvalues --- 0.01364 0.01508 0.01578 0.02122 0.02172 Eigenvalues --- 0.02328 0.02420 0.02673 0.02890 0.03081 Eigenvalues --- 0.03211 0.03350 0.03427 0.03768 0.03967 Eigenvalues --- 0.04133 0.04537 0.04749 0.05636 0.06090 Eigenvalues --- 0.07190 0.08473 0.09769 0.10106 0.11839 Eigenvalues --- 0.12281 0.13428 0.14318 0.14865 0.17781 Eigenvalues --- 0.19674 0.20591 0.23935 0.25875 0.26372 Eigenvalues --- 0.27502 0.28460 0.28938 0.30544 0.30660 Eigenvalues --- 0.31403 0.31851 0.33936 0.38287 0.39322 Eigenvalues --- 0.39641 0.40437 0.40532 0.40669 0.41097 Eigenvalues --- 0.53133 0.93042 0.95728 Eigenvectors required to have negative eigenvalues: R28 R22 R27 R29 R23 1 0.34089 0.33561 0.24222 0.23787 0.23185 R24 R25 R30 D76 D97 1 0.21913 0.17953 0.17176 -0.11870 -0.11747 RFO step: Lambda0=1.145399058D-08 Lambda=-1.59809762D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065787 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63543 -0.00024 0.00000 -0.00092 -0.00092 2.63451 R2 2.25206 -0.00008 0.00000 -0.00001 -0.00001 2.25205 R3 2.79851 -0.00016 0.00000 -0.00025 -0.00025 2.79826 R4 2.63425 -0.00002 0.00000 0.00024 0.00024 2.63450 R5 2.25212 -0.00007 0.00000 -0.00007 -0.00007 2.25205 R6 2.79899 -0.00018 0.00000 -0.00074 -0.00074 2.79825 R7 2.94795 0.00004 0.00000 0.00034 0.00034 2.94830 R8 2.04410 -0.00002 0.00000 -0.00003 -0.00003 2.04407 R9 2.05028 0.00001 0.00000 0.00004 0.00004 2.05031 R10 2.86815 0.00000 0.00000 -0.00012 -0.00012 2.86803 R11 2.04405 0.00000 0.00000 0.00002 0.00002 2.04407 R12 2.05034 0.00000 0.00000 -0.00002 -0.00002 2.05032 R13 2.86786 0.00003 0.00000 0.00017 0.00017 2.86803 R14 6.22636 0.00003 0.00000 -0.00120 -0.00120 6.22516 R15 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 R16 2.63833 0.00001 0.00000 0.00009 0.00009 2.63842 R17 2.59016 0.00004 0.00000 0.00019 0.00019 2.59034 R18 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R19 2.59061 -0.00003 0.00000 -0.00026 -0.00026 2.59034 R20 2.01280 -0.00004 0.00000 -0.00009 -0.00009 2.01271 R21 2.58910 0.00004 0.00000 0.00015 0.00015 2.58926 R22 4.21966 -0.00002 0.00000 -0.00371 -0.00371 4.21595 R23 4.94372 -0.00002 0.00000 -0.00509 -0.00509 4.93862 R24 5.57301 0.00003 0.00000 0.00235 0.00235 5.57537 R25 4.65276 -0.00003 0.00000 -0.00286 -0.00286 4.64991 R26 2.01272 0.00001 0.00000 -0.00001 -0.00001 2.01271 R27 5.57734 0.00000 0.00000 -0.00193 -0.00193 5.57541 R28 4.21181 0.00002 0.00000 0.00412 0.00412 4.21593 R29 4.93435 0.00002 0.00000 0.00425 0.00425 4.93860 R30 4.64747 0.00002 0.00000 0.00241 0.00241 4.64987 R31 2.02948 0.00005 0.00000 0.00013 0.00013 2.02961 R32 2.02956 0.00001 0.00000 0.00005 0.00005 2.02961 A1 2.13846 -0.00005 0.00000 0.00004 0.00004 2.13850 A2 1.85211 -0.00001 0.00000 0.00001 0.00001 1.85212 A3 2.29257 0.00006 0.00000 -0.00005 -0.00005 2.29252 A4 2.13861 0.00004 0.00000 -0.00011 -0.00011 2.13850 A5 1.85229 -0.00005 0.00000 -0.00016 -0.00016 1.85213 A6 2.29224 0.00001 0.00000 0.00028 0.00028 2.29251 A7 1.93205 0.00007 0.00000 0.00019 0.00019 1.93224 A8 1.93837 0.00000 0.00000 0.00027 0.00027 1.93864 A9 1.89861 0.00000 0.00000 -0.00014 -0.00014 1.89847 A10 1.96309 -0.00001 0.00000 -0.00009 -0.00009 1.96300 A11 1.86340 0.00000 0.00000 -0.00016 -0.00016 1.86324 A12 1.93122 0.00001 0.00000 0.00000 0.00000 1.93122 A13 1.86459 0.00000 0.00000 0.00011 0.00011 1.86470 A14 1.93890 -0.00001 0.00000 -0.00025 -0.00025 1.93864 A15 1.89840 0.00001 0.00000 0.00006 0.00006 1.89847 A16 1.96307 -0.00001 0.00000 -0.00007 -0.00007 1.96300 A17 1.86322 -0.00001 0.00000 0.00001 0.00001 1.86324 A18 1.93096 0.00002 0.00000 0.00027 0.00027 1.93122 A19 1.86469 0.00001 0.00000 -0.00001 -0.00001 1.86469 A20 1.26484 0.00000 0.00000 0.00044 0.00044 1.26528 A21 2.08578 0.00000 0.00000 -0.00008 -0.00008 2.08570 A22 2.09491 0.00001 0.00000 -0.00001 -0.00001 2.09490 A23 2.07498 -0.00001 0.00000 -0.00009 -0.00009 2.07489 A24 2.08567 0.00000 0.00000 0.00003 0.00003 2.08570 A25 2.07486 0.00000 0.00000 0.00003 0.00003 2.07489 A26 2.09494 -0.00001 0.00000 -0.00004 -0.00004 2.09490 A27 2.10306 0.00000 0.00000 0.00000 0.00000 2.10306 A28 1.88812 0.00000 0.00000 -0.00015 -0.00015 1.88798 A29 1.64735 0.00001 0.00000 0.00026 0.00026 1.64761 A30 1.48121 0.00000 0.00000 -0.00028 -0.00028 1.48094 A31 1.92311 0.00001 0.00000 0.00060 0.00060 1.92371 A32 1.50460 0.00000 0.00000 -0.00030 -0.00030 1.50430 A33 0.97259 0.00000 0.00000 0.00042 0.00042 0.97301 A34 1.23506 0.00000 0.00000 0.00039 0.00038 1.23545 A35 1.56316 0.00002 0.00000 0.00092 0.00092 1.56408 A36 0.69536 0.00000 0.00000 0.00000 0.00000 0.69536 A37 2.21590 -0.00001 0.00000 -0.00036 -0.00036 2.21554 A38 1.31654 0.00000 0.00000 0.00025 0.00025 1.31678 A39 2.14761 0.00000 0.00000 -0.00037 -0.00037 2.14724 A40 2.29517 0.00001 0.00000 0.00123 0.00123 2.29640 A41 1.07353 0.00000 0.00000 -0.00014 -0.00014 1.07338 A42 1.49131 0.00001 0.00000 0.00041 0.00041 1.49172 A43 1.88787 -0.00001 0.00000 0.00011 0.00011 1.88798 A44 2.10259 0.00002 0.00000 0.00046 0.00046 2.10305 A45 1.92412 -0.00001 0.00000 -0.00045 -0.00045 1.92367 A46 1.64763 0.00000 0.00000 0.00002 0.00002 1.64765 A47 1.48066 0.00001 0.00000 0.00034 0.00034 1.48100 A48 2.21545 -0.00001 0.00000 0.00010 0.00010 2.21555 A49 2.29755 0.00000 0.00000 -0.00115 -0.00115 2.29639 A50 2.14761 -0.00001 0.00000 -0.00031 -0.00031 2.14730 A51 1.31722 0.00000 0.00000 -0.00048 -0.00048 1.31675 A52 1.07337 0.00000 0.00000 0.00001 0.00001 1.07338 A53 1.49210 0.00000 0.00000 -0.00038 -0.00038 1.49172 A54 2.09714 0.00000 0.00000 -0.00035 -0.00035 2.09679 A55 1.63802 0.00001 0.00000 0.00078 0.00078 1.63880 A56 1.44116 0.00000 0.00000 0.00038 0.00038 1.44154 A57 1.44349 0.00001 0.00000 0.00086 0.00086 1.44435 A58 2.03493 0.00000 0.00000 0.00027 0.00027 2.03520 A59 1.70819 0.00001 0.00000 0.00092 0.00092 1.70911 A60 2.15352 0.00000 0.00000 0.00122 0.00122 2.15474 A61 1.44982 0.00000 0.00000 0.00061 0.00061 1.45043 A62 2.08014 0.00000 0.00000 -0.00019 -0.00019 2.07995 A63 0.81138 0.00000 0.00000 0.00030 0.00030 0.81168 A64 1.44972 -0.00001 0.00000 -0.00084 -0.00084 1.44887 A65 2.17615 -0.00001 0.00000 -0.00096 -0.00096 2.17519 A66 2.09629 0.00002 0.00000 0.00051 0.00051 2.09680 A67 1.44516 0.00000 0.00000 -0.00084 -0.00084 1.44432 A68 1.63964 0.00000 0.00000 -0.00084 -0.00084 1.63880 A69 1.44227 -0.00001 0.00000 -0.00071 -0.00071 1.44156 A70 2.03524 -0.00001 0.00000 -0.00005 -0.00005 2.03519 A71 1.45087 0.00001 0.00000 -0.00041 -0.00041 1.45045 A72 1.70977 0.00001 0.00000 -0.00067 -0.00067 1.70910 A73 2.15566 0.00001 0.00000 -0.00093 -0.00093 2.15473 A74 2.07990 -0.00001 0.00000 0.00004 0.00004 2.07994 A75 0.81204 0.00000 0.00000 -0.00035 -0.00035 0.81169 A76 2.17497 0.00000 0.00000 0.00022 0.00022 2.17519 A77 1.44846 0.00000 0.00000 0.00038 0.00038 1.44884 A78 3.60766 0.00000 0.00000 -0.00030 -0.00030 3.60736 A79 3.39564 -0.00001 0.00000 -0.00083 -0.00083 3.39481 D1 -3.00471 0.00000 0.00000 0.00014 0.00014 -3.00457 D2 0.14609 0.00001 0.00000 0.00046 0.00046 0.14655 D3 -2.84594 0.00000 0.00000 0.00015 0.00015 -2.84579 D4 -0.08634 -0.00001 0.00000 -0.00115 -0.00115 -0.08749 D5 1.83557 -0.00001 0.00000 -0.00034 -0.00034 1.83523 D6 2.21974 0.00000 0.00000 0.00004 0.00004 2.21978 D7 0.76718 -0.00001 0.00000 -0.00022 -0.00022 0.76697 D8 0.30599 0.00001 0.00000 0.00051 0.00051 0.30650 D9 3.06559 0.00000 0.00000 -0.00079 -0.00079 3.06480 D10 -1.29569 0.00000 0.00000 0.00002 0.00002 -1.29567 D11 -0.91151 0.00001 0.00000 0.00040 0.00040 -0.91112 D12 -2.36407 0.00000 0.00000 0.00014 0.00014 -2.36393 D13 3.00461 -0.00001 0.00000 -0.00004 -0.00004 3.00457 D14 -0.14688 0.00000 0.00000 0.00034 0.00034 -0.14655 D15 0.08858 -0.00002 0.00000 -0.00110 -0.00110 0.08748 D16 2.84529 -0.00001 0.00000 0.00048 0.00048 2.84577 D17 -0.76673 -0.00001 0.00000 -0.00023 -0.00023 -0.76696 D18 -1.83495 -0.00001 0.00000 -0.00030 -0.00029 -1.83524 D19 -2.21979 -0.00001 0.00000 -0.00001 -0.00001 -2.21980 D20 -3.06413 0.00000 0.00000 -0.00068 -0.00068 -3.06481 D21 -0.30742 0.00000 0.00000 0.00090 0.00090 -0.30652 D22 2.36374 0.00001 0.00000 0.00019 0.00019 2.36393 D23 1.29553 0.00000 0.00000 0.00013 0.00013 1.29566 D24 0.91068 0.00000 0.00000 0.00041 0.00041 0.91110 D25 -0.00192 0.00001 0.00000 0.00199 0.00199 0.00007 D26 2.04395 0.00000 0.00000 0.00189 0.00189 2.04585 D27 -2.17720 0.00001 0.00000 0.00188 0.00188 -2.17532 D28 -2.04782 0.00001 0.00000 0.00211 0.00211 -2.04571 D29 -0.00195 0.00000 0.00000 0.00202 0.00202 0.00007 D30 2.06008 0.00001 0.00000 0.00201 0.00201 2.06208 D31 2.17332 0.00002 0.00000 0.00212 0.00212 2.17544 D32 -2.06399 0.00001 0.00000 0.00203 0.00203 -2.06196 D33 -0.00196 0.00001 0.00000 0.00202 0.00202 0.00006 D34 1.03523 0.00000 0.00000 -0.00069 -0.00069 1.03454 D35 3.10252 0.00000 0.00000 -0.00081 -0.00081 3.10171 D36 -1.15790 0.00000 0.00000 -0.00077 -0.00077 -1.15867 D37 0.56664 0.00000 0.00000 -0.00160 -0.00160 0.56504 D38 -0.78988 0.00000 0.00000 -0.00046 -0.00045 -0.79033 D39 -1.20602 -0.00001 0.00000 -0.00040 -0.00040 -1.20642 D40 -1.60891 0.00000 0.00000 -0.00019 -0.00019 -1.60909 D41 -2.97592 0.00000 0.00000 -0.00025 -0.00025 -2.97618 D42 2.74581 0.00001 0.00000 -0.00132 -0.00132 2.74450 D43 1.38930 0.00000 0.00000 -0.00017 -0.00017 1.38912 D44 0.97315 0.00000 0.00000 -0.00012 -0.00012 0.97303 D45 0.57027 0.00000 0.00000 0.00009 0.00009 0.57036 D46 -0.79675 0.00000 0.00000 0.00003 0.00003 -0.79672 D47 -1.51535 0.00001 0.00000 -0.00145 -0.00145 -1.51679 D48 -2.87186 0.00000 0.00000 -0.00030 -0.00030 -2.87216 D49 2.99517 -0.00001 0.00000 -0.00025 -0.00025 2.99493 D50 2.59229 0.00000 0.00000 -0.00003 -0.00003 2.59226 D51 1.22528 0.00000 0.00000 -0.00010 -0.00010 1.22518 D52 -0.56340 -0.00001 0.00000 -0.00172 -0.00172 -0.56512 D53 1.20659 0.00000 0.00000 -0.00024 -0.00024 1.20635 D54 1.60914 0.00000 0.00000 -0.00014 -0.00014 1.60900 D55 0.79062 0.00000 0.00000 -0.00037 -0.00037 0.79025 D56 2.97706 -0.00001 0.00000 -0.00096 -0.00096 2.97610 D57 -2.74305 0.00000 0.00000 -0.00154 -0.00154 -2.74459 D58 -0.97306 0.00001 0.00000 -0.00006 -0.00006 -0.97312 D59 -0.57051 0.00001 0.00000 0.00005 0.00005 -0.57046 D60 -1.38903 0.00001 0.00000 -0.00019 -0.00019 -1.38922 D61 0.79741 0.00000 0.00000 -0.00077 -0.00077 0.79664 D62 1.51839 0.00000 0.00000 -0.00169 -0.00169 1.51670 D63 -2.99480 0.00001 0.00000 -0.00021 -0.00021 -2.99501 D64 -2.59225 0.00000 0.00000 -0.00010 -0.00010 -2.59236 D65 2.87241 0.00000 0.00000 -0.00034 -0.00034 2.87207 D66 -1.22433 0.00000 0.00000 -0.00093 -0.00093 -1.22526 D67 -2.01279 0.00000 0.00000 0.00017 0.00017 -2.01262 D68 1.81380 0.00000 0.00000 0.00077 0.00077 1.81457 D69 -0.43190 0.00000 0.00000 0.00055 0.00055 -0.43135 D70 -0.69631 0.00000 0.00000 0.00035 0.00035 -0.69596 D71 0.75945 0.00000 0.00000 -0.00012 -0.00012 0.75933 D72 -0.00039 0.00000 0.00000 0.00040 0.00040 0.00001 D73 -2.89139 0.00001 0.00000 0.00028 0.00028 -2.89111 D74 2.89148 -0.00001 0.00000 -0.00036 -0.00036 2.89113 D75 0.00049 0.00000 0.00000 -0.00047 -0.00047 0.00001 D76 -2.79296 0.00000 0.00000 0.00013 0.00013 -2.79283 D77 1.75999 -0.00001 0.00000 -0.00127 -0.00127 1.75872 D78 1.71412 -0.00001 0.00000 -0.00101 -0.00101 1.71311 D79 2.13976 -0.00001 0.00000 -0.00136 -0.00136 2.13840 D80 -0.06047 0.00000 0.00000 -0.00055 -0.00055 -0.06102 D81 0.59968 0.00001 0.00000 0.00090 0.00090 0.60058 D82 -1.13055 0.00000 0.00000 -0.00050 -0.00050 -1.13105 D83 -1.17641 0.00000 0.00000 -0.00024 -0.00024 -1.17666 D84 -0.75078 0.00000 0.00000 -0.00059 -0.00059 -0.75137 D85 -2.95101 0.00001 0.00000 0.00022 0.00022 -2.95079 D86 -0.60131 -0.00001 0.00000 0.00074 0.00074 -0.60057 D87 0.75199 -0.00001 0.00000 -0.00064 -0.00064 0.75135 D88 1.13159 0.00000 0.00000 -0.00054 -0.00054 1.13105 D89 1.17723 0.00000 0.00000 -0.00053 -0.00053 1.17671 D90 2.95141 -0.00001 0.00000 -0.00062 -0.00062 2.95079 D91 2.79224 -0.00001 0.00000 0.00061 0.00061 2.79285 D92 -2.13764 -0.00001 0.00000 -0.00077 -0.00077 -2.13841 D93 -1.75804 0.00000 0.00000 -0.00067 -0.00067 -1.75871 D94 -1.71240 0.00000 0.00000 -0.00065 -0.00065 -1.71306 D95 0.06178 0.00000 0.00000 -0.00075 -0.00075 0.06103 D96 -0.00133 0.00001 0.00000 0.00134 0.00134 0.00001 D97 -2.72611 0.00000 0.00000 -0.00047 -0.00047 -2.72658 D98 1.73520 0.00001 0.00000 0.00137 0.00137 1.73657 D99 -2.64570 0.00001 0.00000 0.00062 0.00062 -2.64509 D100 0.91270 -0.00001 0.00000 -0.00119 -0.00120 0.91151 D101 -0.90917 0.00000 0.00000 0.00065 0.00065 -0.90852 D102 2.72657 0.00000 0.00000 0.00005 0.00005 2.72662 D103 0.00180 -0.00001 0.00000 -0.00177 -0.00177 0.00003 D104 -1.82008 0.00000 0.00000 0.00008 0.00008 -1.82000 D105 -1.73776 0.00001 0.00000 0.00129 0.00129 -1.73647 D106 1.82065 0.00000 0.00000 -0.00052 -0.00052 1.82013 D107 -0.00123 0.00001 0.00000 0.00132 0.00132 0.00009 D108 -3.06408 -0.00001 0.00000 -0.00053 -0.00053 -3.06462 D109 -0.94923 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-0.97785 -0.00001 0.00000 -0.00006 -0.00006 -0.97791 D128 2.65756 0.00000 0.00000 0.00059 0.00059 2.65815 D129 -3.08772 0.00000 0.00000 0.00013 0.00013 -3.08759 D130 1.16326 0.00002 0.00000 0.00087 0.00087 1.16413 D131 -0.95967 0.00000 0.00000 0.00006 0.00006 -0.95961 D132 2.67574 0.00000 0.00000 0.00071 0.00071 2.67645 D133 -3.06954 0.00001 0.00000 0.00026 0.00026 -3.06928 D134 -2.60974 -0.00001 0.00000 0.00024 0.00024 -2.60951 D135 -0.48533 -0.00002 0.00000 -0.00045 -0.00045 -0.48579 D136 2.16087 -0.00001 0.00000 0.00055 0.00055 2.16142 D137 1.62438 -0.00002 0.00000 -0.00050 -0.00050 1.62388 D138 0.04699 0.00000 0.00000 -0.00025 -0.00025 0.04674 D139 2.17140 -0.00001 0.00000 -0.00095 -0.00095 2.17046 D140 -1.46558 0.00000 0.00000 0.00006 0.00006 -1.46552 D141 -2.00207 0.00000 0.00000 -0.00099 -0.00099 -2.00306 D142 -1.14630 0.00000 0.00000 0.00052 0.00052 -1.14578 D143 0.97811 -0.00001 0.00000 -0.00017 -0.00017 0.97794 D144 -2.65887 0.00000 0.00000 0.00083 0.00083 -2.65804 D145 3.08782 -0.00001 0.00000 -0.00022 -0.00022 3.08760 D146 -1.16460 0.00000 0.00000 0.00051 0.00051 -1.16409 D147 0.95981 -0.00001 0.00000 -0.00018 -0.00018 0.95963 D148 -2.67718 0.00000 0.00000 0.00083 0.00083 -2.67635 D149 3.06952 -0.00001 0.00000 -0.00023 -0.00023 3.06929 D150 3.06484 0.00000 0.00000 -0.00028 -0.00028 3.06456 D151 0.95027 -0.00002 0.00000 -0.00053 -0.00053 0.94974 D152 1.13317 0.00001 0.00000 0.00024 0.00024 1.13340 D153 -0.98140 -0.00001 0.00000 -0.00001 -0.00001 -0.98141 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004243 0.001800 NO RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-7.933218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784553 -0.471981 2.806275 2 6 0 1.918654 1.814461 2.932472 3 8 0 1.365620 0.665194 3.495407 4 8 0 1.595676 2.911471 3.267865 5 8 0 1.333774 -1.553993 3.021400 6 6 0 5.675060 1.265487 2.218274 7 6 0 5.583852 -0.289654 2.132524 8 1 0 5.560453 1.716290 1.241716 9 1 0 6.662862 1.538218 2.574706 10 1 0 5.423833 -0.614302 1.113202 11 1 0 6.530805 -0.713051 2.450638 12 6 0 4.233792 -0.244513 4.241233 13 1 0 3.737855 -0.788137 5.021044 14 6 0 4.315449 1.147174 4.318001 15 1 0 3.881277 1.656138 5.155877 16 6 0 2.828446 -0.017614 1.859421 17 1 0 3.117757 -0.631453 1.038511 18 6 0 2.908543 1.348140 1.934800 19 1 0 3.272669 2.010392 1.184312 20 6 0 4.517234 -0.859641 3.049498 21 1 0 4.287951 -1.902186 2.930930 22 6 0 4.676320 1.851962 3.199071 23 1 0 4.570916 2.920799 3.196980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293846 0.000000 3 O 1.394122 1.394116 0.000000 4 O 3.420013 1.191735 2.269463 0.000000 5 O 1.191735 3.420012 2.269469 4.479923 0.000000 6 C 4.301230 3.862905 4.534611 4.522420 5.238439 7 C 3.862882 4.301266 4.534608 5.238487 4.522369 8 H 4.636140 4.016341 4.876531 4.610119 5.632659 9 H 5.281328 4.765692 5.447077 5.295533 6.177418 10 H 4.016355 4.636260 4.876587 5.632799 4.610079 11 H 4.765659 5.281328 5.447040 6.177420 5.295479 12 C 2.847740 3.363346 3.100038 4.226977 3.407762 13 H 2.969940 3.800677 3.172891 4.620570 3.219428 14 C 3.363393 2.847734 3.100074 3.407741 4.227040 15 H 3.800760 2.969930 3.172958 3.219382 4.620683 16 C 1.480774 2.309904 2.298377 3.476057 2.438176 17 H 2.219876 3.317745 3.284451 4.454106 2.822326 18 C 2.309905 1.480772 2.298374 2.438173 3.476058 19 H 3.317745 2.219866 3.284442 2.822311 4.454105 20 C 2.770737 3.730568 3.529395 4.775403 3.258425 21 H 2.885832 4.407611 3.930660 5.525682 2.976002 22 C 3.730592 2.770776 3.529443 3.258475 4.775428 23 H 4.407656 2.885904 3.930743 2.976099 5.525730 6 7 8 9 10 6 C 0.000000 7 C 1.560171 0.000000 8 H 1.081676 2.194971 0.000000 9 H 1.084980 2.168157 1.738930 0.000000 10 H 2.194972 1.081674 2.338127 2.881758 0.000000 11 H 2.168157 1.084980 2.881800 2.258549 1.738929 12 C 2.906840 2.504267 3.821240 3.443229 3.367123 13 H 3.978147 3.464063 4.886444 4.466785 4.259573 14 C 2.504275 2.906825 3.367114 2.949973 3.821262 15 H 3.464070 3.978132 4.259566 3.796520 4.886471 16 C 3.142981 2.782239 3.294214 4.199404 2.765667 17 H 3.395588 2.719433 3.394106 4.431156 2.307349 18 C 2.782230 3.143046 2.765597 3.813204 3.294371 19 H 2.719456 3.395716 2.307325 3.694530 3.394345 20 C 2.558840 1.517696 3.315388 3.252519 2.152058 21 H 3.530737 2.217447 4.191190 4.195650 2.500602 22 C 1.517695 2.558839 2.152054 2.105854 3.315431 23 H 2.217444 3.530739 2.500616 2.583601 4.191245 11 12 13 14 15 11 H 0.000000 12 C 2.949920 0.000000 13 H 3.796472 1.072187 0.000000 14 C 3.443150 1.396192 2.138531 0.000000 15 H 4.466697 2.138531 2.452189 1.072188 0.000000 16 C 3.813218 2.774799 3.378844 3.100407 3.844024 17 H 3.694544 3.413603 4.033563 3.918295 4.771660 18 C 4.199450 3.100397 3.844000 2.774783 3.378818 19 H 4.431272 3.918306 4.771653 3.413582 4.033513 20 C 2.105847 1.370750 2.121212 2.382672 3.342218 21 H 2.583626 2.113695 2.431519 3.350122 4.216330 22 C 3.252470 2.382675 3.342219 1.370751 2.121209 23 H 4.195600 3.350122 4.216327 2.113693 2.431512 16 17 18 19 20 16 C 0.000000 17 H 1.065079 0.000000 18 C 1.370175 2.183093 0.000000 19 H 2.183098 2.650397 1.065081 0.000000 20 C 2.230985 2.460624 2.950379 3.642108 0.000000 21 H 2.613407 2.562296 3.668741 4.403378 1.074024 22 C 2.950358 3.642045 2.230976 2.460607 2.720381 23 H 3.668724 4.403312 2.613396 2.562248 3.783697 21 22 23 21 H 0.000000 22 C 3.783696 0.000000 23 H 4.838599 1.074024 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 -1.455800 -1.146937 -0.221741 2 6 0 -1.455828 1.146909 -0.221730 3 8 0 -2.002667 -0.000020 0.351927 4 8 0 -1.868857 2.239942 0.012621 5 8 0 -1.868802 -2.239981 0.012600 6 6 0 2.377785 0.780068 -0.523173 7 6 0 2.377798 -0.780104 -0.523096 8 1 0 2.340768 1.168994 -1.531830 9 1 0 3.307932 1.129286 -0.087221 10 1 0 2.340854 -1.169132 -1.531715 11 1 0 3.307922 -1.129263 -0.087048 12 6 0 0.817343 -0.698051 1.433840 13 1 0 0.273044 -1.226023 2.191844 14 6 0 0.817363 0.698141 1.433805 15 1 0 0.273084 1.226166 2.191787 16 6 0 -0.345329 -0.685082 -1.085592 17 1 0 0.058828 -1.325181 -1.834807 18 6 0 -0.345351 0.685093 -1.085588 19 1 0 0.058763 1.325216 -1.834809 20 6 0 1.253911 -1.360178 0.315826 21 1 0 1.093196 -2.419286 0.238447 22 6 0 1.253935 1.360204 0.315755 23 1 0 1.093245 2.419313 0.238332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366221 0.8949702 0.6725055 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6803151486 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368229 A.U. after 10 cycles Convg = 0.6048D-08 -V/T = 2.0019 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 -0.000000826 -0.000000057 0.000000288 2 6 -0.000001984 0.000002418 0.000001696 3 8 0.000002147 -0.000002541 -0.000002316 4 8 0.000001072 -0.000002665 -0.000000945 5 8 0.000000837 0.000002938 -0.000000286 6 6 0.000000542 0.000001364 -0.000002297 7 6 0.000001474 -0.000001649 -0.000000383 8 1 0.000001043 0.000000076 0.000000686 9 1 0.000000114 0.000000601 -0.000000315 10 1 0.000000198 -0.000000065 -0.000000109 11 1 0.000000139 -0.000000392 -0.000000690 12 6 0.000000593 0.000000174 -0.000000569 13 1 -0.000000019 0.000000009 0.000000186 14 6 0.000000358 -0.000000135 0.000000018 15 1 0.000000071 -0.000000080 0.000000219 16 6 -0.000002018 -0.000001008 0.000002560 17 1 -0.000000419 -0.000000679 -0.000001475 18 6 0.000000403 0.000001828 -0.000000054 19 1 0.000000419 -0.000000928 -0.000000641 20 6 -0.000001308 0.000000357 0.000002591 21 1 -0.000000472 0.000000119 -0.000000653 22 6 -0.000002130 -0.000000225 0.000003088 23 1 -0.000000235 0.000000540 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003088 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003036 RMS 0.000000450 Search for a saddle point. Step number 71 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 17 18 22 23 24 25 26 27 28 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 52 53 54 56 57 58 59 60 61 62 63 64 65 66 68 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02768 0.00056 0.00305 0.00618 0.00780 Eigenvalues --- 0.00881 0.00923 0.01035 0.01088 0.01269 Eigenvalues --- 0.01367 0.01529 0.01576 0.02117 0.02174 Eigenvalues --- 0.02325 0.02407 0.02669 0.02872 0.03069 Eigenvalues --- 0.03218 0.03351 0.03422 0.03773 0.03974 Eigenvalues --- 0.04133 0.04542 0.04755 0.05641 0.06090 Eigenvalues --- 0.07192 0.08481 0.09772 0.10112 0.11854 Eigenvalues --- 0.12283 0.13442 0.14350 0.14888 0.17787 Eigenvalues --- 0.19695 0.20608 0.23956 0.25891 0.26386 Eigenvalues --- 0.27527 0.28477 0.28961 0.30617 0.30662 Eigenvalues --- 0.31532 0.31904 0.33955 0.38323 0.39380 Eigenvalues --- 0.39642 0.40438 0.40534 0.40671 0.41127 Eigenvalues --- 0.53134 0.93507 0.96084 Eigenvectors required to have negative eigenvalues: R28 R22 R27 R29 R23 1 0.33866 0.33775 0.24385 0.23382 0.23252 R24 R25 R30 D97 D76 1 0.21797 0.18069 0.17024 -0.12261 -0.11866 RFO step: Lambda0=1.821459650D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63451 0.00000 0.00000 -0.00001 -0.00001 2.63449 R2 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R3 2.79826 0.00000 0.00000 -0.00001 -0.00001 2.79825 R4 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R5 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R6 2.79825 0.00000 0.00000 0.00000 0.00000 2.79825 R7 2.94830 0.00000 0.00000 0.00001 0.00001 2.94830 R8 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R9 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R10 2.86803 0.00000 0.00000 0.00001 0.00001 2.86804 R11 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R12 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R13 2.86803 0.00000 0.00000 0.00001 0.00001 2.86804 R14 6.22516 0.00000 0.00000 0.00021 0.00021 6.22538 R15 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R16 2.63842 0.00000 0.00000 0.00000 0.00000 2.63842 R17 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R18 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R19 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R20 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R21 2.58926 0.00000 0.00000 0.00000 0.00000 2.58926 R22 4.21595 0.00000 0.00000 0.00000 0.00000 4.21596 R23 4.93862 0.00000 0.00000 -0.00001 -0.00001 4.93861 R24 5.57537 0.00000 0.00000 0.00003 0.00003 5.57540 R25 4.64991 0.00000 0.00000 0.00001 0.00001 4.64991 R26 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R27 5.57541 0.00000 0.00000 -0.00001 -0.00001 5.57540 R28 4.21593 0.00000 0.00000 0.00001 0.00001 4.21595 R29 4.93860 0.00000 0.00000 0.00000 0.00000 4.93861 R30 4.64987 0.00000 0.00000 0.00004 0.00004 4.64991 R31 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R32 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 A1 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A2 1.85212 0.00000 0.00000 0.00000 0.00000 1.85212 A3 2.29252 0.00000 0.00000 0.00000 0.00000 2.29252 A4 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A5 1.85213 0.00000 0.00000 -0.00001 -0.00001 1.85212 A6 2.29251 0.00000 0.00000 0.00000 0.00000 2.29252 A7 1.93224 0.00000 0.00000 0.00001 0.00001 1.93225 A8 1.93864 0.00000 0.00000 0.00000 0.00000 1.93864 A9 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A10 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A11 1.86324 0.00000 0.00000 0.00000 0.00000 1.86323 A12 1.93122 0.00000 0.00000 0.00001 0.00001 1.93122 A13 1.86470 0.00000 0.00000 0.00000 0.00000 1.86469 A14 1.93864 0.00000 0.00000 0.00000 0.00000 1.93864 A15 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A16 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A17 1.86324 0.00000 0.00000 0.00000 0.00000 1.86323 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.86469 0.00000 0.00000 0.00001 0.00001 1.86469 A20 1.26528 0.00000 0.00000 -0.00005 -0.00005 1.26523 A21 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A22 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A23 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A24 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A25 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A26 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A27 2.10306 0.00000 0.00000 0.00000 0.00000 2.10306 A28 1.88798 0.00000 0.00000 0.00000 0.00000 1.88798 A29 1.64761 0.00000 0.00000 0.00002 0.00002 1.64763 A30 1.48094 0.00000 0.00000 0.00004 0.00004 1.48097 A31 1.92371 0.00000 0.00000 -0.00003 -0.00003 1.92368 A32 1.50430 0.00000 0.00000 0.00005 0.00005 1.50435 A33 0.97301 0.00000 0.00000 -0.00003 -0.00003 0.97298 A34 1.23545 0.00000 0.00000 -0.00003 -0.00003 1.23542 A35 1.56408 0.00000 0.00000 -0.00002 -0.00002 1.56406 A36 0.69536 0.00000 0.00000 -0.00002 -0.00002 0.69534 A37 2.21554 0.00000 0.00000 0.00000 0.00000 2.21554 A38 1.31678 0.00000 0.00000 -0.00002 -0.00002 1.31677 A39 2.14724 0.00000 0.00000 0.00004 0.00004 2.14728 A40 2.29640 0.00000 0.00000 -0.00001 -0.00001 2.29639 A41 1.07338 0.00000 0.00000 -0.00001 -0.00001 1.07338 A42 1.49172 0.00000 0.00000 0.00000 0.00000 1.49172 A43 1.88798 0.00000 0.00000 0.00000 0.00000 1.88797 A44 2.10305 0.00000 0.00000 0.00002 0.00002 2.10307 A45 1.92367 0.00000 0.00000 0.00002 0.00002 1.92369 A46 1.64765 0.00000 0.00000 -0.00003 -0.00003 1.64762 A47 1.48100 0.00000 0.00000 -0.00004 -0.00004 1.48096 A48 2.21555 0.00000 0.00000 -0.00001 -0.00001 2.21554 A49 2.29639 0.00000 0.00000 0.00001 0.00001 2.29640 A50 2.14730 0.00000 0.00000 -0.00004 -0.00004 2.14727 A51 1.31675 0.00000 0.00000 0.00003 0.00003 1.31678 A52 1.07338 0.00000 0.00000 0.00000 0.00000 1.07338 A53 1.49172 0.00000 0.00000 0.00000 0.00000 1.49172 A54 2.09679 0.00000 0.00000 0.00001 0.00001 2.09680 A55 1.63880 0.00000 0.00000 0.00000 0.00000 1.63879 A56 1.44154 0.00000 0.00000 0.00001 0.00001 1.44155 A57 1.44435 0.00000 0.00000 -0.00002 -0.00002 1.44433 A58 2.03520 0.00000 0.00000 -0.00001 -0.00001 2.03519 A59 1.70911 0.00000 0.00000 0.00000 0.00000 1.70911 A60 2.15474 0.00000 0.00000 0.00000 0.00000 2.15473 A61 1.45043 0.00000 0.00000 0.00002 0.00002 1.45045 A62 2.07995 0.00000 0.00000 0.00000 0.00000 2.07995 A63 0.81168 0.00000 0.00000 0.00000 0.00000 0.81168 A64 1.44887 0.00000 0.00000 -0.00003 -0.00003 1.44885 A65 2.17519 0.00000 0.00000 -0.00001 -0.00001 2.17518 A66 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 A67 1.44432 0.00000 0.00000 0.00002 0.00002 1.44434 A68 1.63880 0.00000 0.00000 0.00000 0.00000 1.63880 A69 1.44156 0.00000 0.00000 -0.00002 -0.00002 1.44155 A70 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A71 1.45045 0.00000 0.00000 -0.00001 -0.00001 1.45044 A72 1.70910 0.00000 0.00000 0.00001 0.00001 1.70911 A73 2.15473 0.00000 0.00000 0.00001 0.00001 2.15474 A74 2.07994 0.00000 0.00000 0.00001 0.00001 2.07995 A75 0.81169 0.00000 0.00000 -0.00001 -0.00001 0.81168 A76 2.17519 0.00000 0.00000 -0.00001 -0.00001 2.17518 A77 1.44884 0.00000 0.00000 0.00002 0.00002 1.44886 A78 3.60736 0.00000 0.00000 0.00005 0.00005 3.60741 A79 3.39481 0.00000 0.00000 0.00000 0.00000 3.39481 D1 -3.00457 0.00000 0.00000 0.00000 0.00000 -3.00456 D2 0.14655 0.00000 0.00000 0.00000 0.00000 0.14655 D3 -2.84579 0.00000 0.00000 0.00002 0.00002 -2.84578 D4 -0.08749 0.00000 0.00000 0.00001 0.00001 -0.08748 D5 1.83523 0.00000 0.00000 0.00000 0.00000 1.83523 D6 2.21978 0.00000 0.00000 0.00001 0.00001 2.21979 D7 0.76697 0.00000 0.00000 0.00000 0.00000 0.76696 D8 0.30650 0.00000 0.00000 0.00002 0.00002 0.30652 D9 3.06480 0.00000 0.00000 0.00001 0.00001 3.06481 D10 -1.29567 0.00000 0.00000 0.00000 0.00000 -1.29566 D11 -0.91112 0.00000 0.00000 0.00001 0.00001 -0.91111 D12 -2.36393 0.00000 0.00000 0.00000 0.00000 -2.36393 D13 3.00457 0.00000 0.00000 -0.00001 -0.00001 3.00456 D14 -0.14655 0.00000 0.00000 -0.00001 -0.00001 -0.14656 D15 0.08748 0.00000 0.00000 0.00001 0.00001 0.08749 D16 2.84577 0.00000 0.00000 0.00001 0.00001 2.84578 D17 -0.76696 0.00000 0.00000 0.00000 0.00000 -0.76696 D18 -1.83524 0.00000 0.00000 0.00001 0.00001 -1.83523 D19 -2.21980 0.00000 0.00000 0.00002 0.00002 -2.21978 D20 -3.06481 0.00000 0.00000 0.00001 0.00001 -3.06480 D21 -0.30652 0.00000 0.00000 0.00001 0.00001 -0.30651 D22 2.36393 0.00000 0.00000 0.00000 0.00000 2.36393 D23 1.29566 0.00000 0.00000 0.00001 0.00001 1.29567 D24 0.91110 0.00000 0.00000 0.00002 0.00002 0.91111 D25 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D26 2.04585 0.00000 0.00000 -0.00010 -0.00010 2.04575 D27 -2.17532 0.00000 0.00000 -0.00009 -0.00009 -2.17541 D28 -2.04571 0.00000 0.00000 -0.00009 -0.00009 -2.04581 D29 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D30 2.06208 0.00000 0.00000 -0.00009 -0.00009 2.06200 D31 2.17544 0.00000 0.00000 -0.00009 -0.00009 2.17536 D32 -2.06196 0.00000 0.00000 -0.00009 -0.00009 -2.06205 D33 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00003 D34 1.03454 0.00000 0.00000 0.00000 0.00000 1.03454 D35 3.10171 0.00000 0.00000 0.00000 0.00000 3.10171 D36 -1.15867 0.00000 0.00000 -0.00001 -0.00001 -1.15868 D37 0.56504 0.00000 0.00000 0.00007 0.00007 0.56511 D38 -0.79033 0.00000 0.00000 0.00006 0.00006 -0.79027 D39 -1.20642 0.00000 0.00000 0.00005 0.00005 -1.20637 D40 -1.60909 0.00000 0.00000 0.00007 0.00007 -1.60903 D41 -2.97618 0.00000 0.00000 0.00006 0.00006 -2.97612 D42 2.74450 0.00000 0.00000 0.00007 0.00007 2.74457 D43 1.38912 0.00000 0.00000 0.00006 0.00006 1.38919 D44 0.97303 0.00000 0.00000 0.00006 0.00006 0.97309 D45 0.57036 0.00000 0.00000 0.00007 0.00007 0.57043 D46 -0.79672 0.00000 0.00000 0.00006 0.00006 -0.79666 D47 -1.51679 0.00000 0.00000 0.00007 0.00007 -1.51672 D48 -2.87216 0.00000 0.00000 0.00006 0.00006 -2.87210 D49 2.99493 0.00000 0.00000 0.00005 0.00005 2.99498 D50 2.59226 0.00000 0.00000 0.00007 0.00007 2.59233 D51 1.22518 0.00000 0.00000 0.00006 0.00006 1.22523 D52 -0.56512 0.00000 0.00000 0.00006 0.00006 -0.56507 D53 1.20635 0.00000 0.00000 0.00006 0.00006 1.20640 D54 1.60900 0.00000 0.00000 0.00006 0.00006 1.60907 D55 0.79025 0.00000 0.00000 0.00006 0.00006 0.79031 D56 2.97610 0.00000 0.00000 0.00004 0.00004 2.97615 D57 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-0.00002 0.00000 D76 -2.79283 0.00000 0.00000 -0.00001 -0.00001 -2.79284 D77 1.75872 0.00000 0.00000 -0.00001 -0.00001 1.75872 D78 1.71311 0.00000 0.00000 -0.00003 -0.00003 1.71308 D79 2.13840 0.00000 0.00000 0.00001 0.00001 2.13841 D80 -0.06102 0.00000 0.00000 0.00000 0.00000 -0.06102 D81 0.60058 0.00000 0.00000 0.00000 0.00000 0.60058 D82 -1.13105 0.00000 0.00000 0.00000 0.00000 -1.13105 D83 -1.17666 0.00000 0.00000 -0.00002 -0.00002 -1.17668 D84 -0.75137 0.00000 0.00000 0.00002 0.00002 -0.75135 D85 -2.95079 0.00000 0.00000 0.00001 0.00001 -2.95078 D86 -0.60057 0.00000 0.00000 -0.00001 -0.00001 -0.60059 D87 0.75135 0.00000 0.00000 0.00001 0.00001 0.75136 D88 1.13105 0.00000 0.00000 0.00000 0.00000 1.13105 D89 1.17671 0.00000 0.00000 -0.00004 -0.00004 1.17667 D90 2.95079 0.00000 0.00000 0.00000 0.00000 2.95079 D91 2.79285 0.00000 0.00000 -0.00002 -0.00002 2.79283 D92 -2.13841 0.00000 0.00000 0.00001 0.00001 -2.13841 D93 -1.75871 0.00000 0.00000 -0.00001 -0.00001 -1.75872 D94 -1.71306 0.00000 0.00000 -0.00004 -0.00004 -1.71310 D95 0.06103 0.00000 0.00000 -0.00001 -0.00001 0.06102 D96 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D97 -2.72658 0.00000 0.00000 -0.00002 -0.00002 -2.72660 D98 1.73657 0.00000 0.00000 -0.00007 -0.00007 1.73650 D99 -2.64509 0.00000 0.00000 0.00003 0.00003 -2.64506 D100 0.91151 0.00000 0.00000 0.00002 0.00002 0.91153 D101 -0.90852 0.00000 0.00000 -0.00003 -0.00003 -0.90855 D102 2.72662 0.00000 0.00000 -0.00003 -0.00003 2.72659 D103 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D104 -1.82000 0.00000 0.00000 -0.00008 -0.00008 -1.82009 D105 -1.73647 0.00000 0.00000 -0.00006 -0.00006 -1.73653 D106 1.82013 0.00000 0.00000 -0.00007 -0.00007 1.82006 D107 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00002 D108 -3.06462 0.00000 0.00000 0.00004 0.00004 -3.06458 D109 -0.94982 0.00000 0.00000 0.00004 0.00004 -0.94977 D110 -0.38976 0.00000 0.00000 -0.00002 -0.00002 -0.38978 D111 1.72504 0.00000 0.00000 -0.00001 -0.00001 1.72503 D112 -1.13340 0.00000 0.00000 -0.00001 -0.00001 -1.13341 D113 0.98140 0.00000 0.00000 0.00000 0.00000 0.98140 D114 2.60947 0.00000 0.00000 0.00002 0.00002 2.60949 D115 0.48574 0.00000 0.00000 0.00003 0.00003 0.48577 D116 -2.16138 0.00000 0.00000 -0.00003 -0.00003 -2.16141 D117 -1.62394 0.00000 0.00000 0.00003 0.00003 -1.62390 D118 -0.49122 0.00000 0.00000 0.00000 0.00000 -0.49122 D119 -2.61495 0.00000 0.00000 0.00002 0.00002 -2.61494 D120 1.02111 0.00000 0.00000 -0.00004 -0.00004 1.02107 D121 1.55856 0.00000 0.00000 0.00002 0.00002 1.55858 D122 -0.04677 0.00000 0.00000 0.00001 0.00001 -0.04676 D123 -2.17050 0.00000 0.00000 0.00002 0.00002 -2.17048 D124 1.46556 0.00000 0.00000 -0.00003 -0.00003 1.46552 D125 2.00300 0.00000 0.00000 0.00003 0.00003 2.00303 D126 1.14582 0.00000 0.00000 -0.00002 -0.00002 1.14579 D127 -0.97791 0.00000 0.00000 -0.00001 -0.00001 -0.97792 D128 2.65815 0.00000 0.00000 -0.00007 -0.00007 2.65808 D129 -3.08759 0.00000 0.00000 -0.00001 -0.00001 -3.08760 D130 1.16413 0.00000 0.00000 -0.00002 -0.00002 1.16410 D131 -0.95961 0.00000 0.00000 -0.00001 -0.00001 -0.95962 D132 2.67645 0.00000 0.00000 -0.00007 -0.00007 2.67639 D133 -3.06928 0.00000 0.00000 -0.00001 -0.00001 -3.06929 D134 -2.60951 0.00000 0.00000 0.00002 0.00002 -2.60949 D135 -0.48579 0.00000 0.00000 0.00003 0.00003 -0.48576 D136 2.16142 0.00000 0.00000 -0.00002 -0.00002 2.16140 D137 1.62388 0.00000 0.00000 0.00004 0.00004 1.62392 D138 0.04674 0.00000 0.00000 0.00002 0.00002 0.04677 D139 2.17046 0.00000 0.00000 0.00003 0.00003 2.17049 D140 -1.46552 0.00000 0.00000 -0.00001 -0.00001 -1.46553 D141 -2.00306 0.00000 0.00000 0.00005 0.00005 -2.00301 D142 -1.14578 0.00000 0.00000 -0.00003 -0.00003 -1.14581 D143 0.97794 0.00000 0.00000 -0.00002 -0.00002 0.97792 D144 -2.65804 0.00000 0.00000 -0.00007 -0.00007 -2.65811 D145 3.08760 0.00000 0.00000 0.00000 0.00000 3.08760 D146 -1.16409 0.00000 0.00000 -0.00003 -0.00003 -1.16412 D147 0.95963 0.00000 0.00000 -0.00002 -0.00002 0.95961 D148 -2.67635 0.00000 0.00000 -0.00007 -0.00007 -2.67642 D149 3.06929 0.00000 0.00000 0.00000 0.00000 3.06929 D150 3.06456 0.00000 0.00000 0.00004 0.00004 3.06459 D151 0.94974 0.00000 0.00000 0.00004 0.00004 0.94979 D152 1.13340 0.00000 0.00000 0.00000 0.00000 1.13340 D153 -0.98141 0.00000 0.00000 0.00001 0.00001 -0.98140 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-2.488403D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1917 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4808 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3941 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1917 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4808 -DE/DX = 0.0 ! ! R7 R(6,7) 1.5602 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0817 -DE/DX = 0.0 ! ! R9 R(6,9) 1.085 -DE/DX = 0.0 ! ! R10 R(6,22) 1.5177 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,11) 1.085 -DE/DX = 0.0 ! ! R13 R(7,20) 1.5177 -DE/DX = 0.0 ! ! R14 R(8,16) 3.2942 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0722 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3962 -DE/DX = 0.0 ! ! R17 R(12,20) 1.3708 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0722 -DE/DX = 0.0 ! ! R19 R(14,22) 1.3708 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0651 -DE/DX = 0.0 ! ! R21 R(16,18) 1.3702 -DE/DX = 0.0 ! ! R22 R(16,20) 2.231 -DE/DX = 0.0 ! ! R23 R(16,21) 2.6134 -DE/DX = 0.0 ! ! R24 R(16,22) 2.9504 -DE/DX = 0.0 ! ! R25 R(17,20) 2.4606 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0651 -DE/DX = 0.0 ! ! R27 R(18,20) 2.9504 -DE/DX = 0.0 ! ! R28 R(18,22) 2.231 -DE/DX = 0.0 ! ! R29 R(18,23) 2.6134 -DE/DX = 0.0 ! ! R30 R(19,22) 2.4606 -DE/DX = 0.0 ! ! R31 R(20,21) 1.074 -DE/DX = 0.0 ! ! R32 R(22,23) 1.074 -DE/DX = 0.0 ! ! A1 A(3,1,5) 122.5269 -DE/DX = 0.0 ! ! A2 A(3,1,16) 106.1188 -DE/DX = 0.0 ! ! A3 A(5,1,16) 131.3515 -DE/DX = 0.0 ! ! A4 A(3,2,4) 122.5268 -DE/DX = 0.0 ! ! A5 A(3,2,18) 106.1191 -DE/DX = 0.0 ! ! A6 A(4,2,18) 131.3513 -DE/DX = 0.0 ! ! A7 A(1,3,2) 110.7093 -DE/DX = 0.0 ! ! A8 A(7,6,8) 111.076 -DE/DX = 0.0 ! ! A9 A(7,6,9) 108.7742 -DE/DX = 0.0 ! ! A10 A(7,6,22) 112.4717 -DE/DX = 0.0 ! ! A11 A(8,6,9) 106.7557 -DE/DX = 0.0 ! ! A12 A(8,6,22) 110.6505 -DE/DX = 0.0 ! ! A13 A(9,6,22) 106.8393 -DE/DX = 0.0 ! ! A14 A(6,7,10) 111.0761 -DE/DX = 0.0 ! ! A15 A(6,7,11) 108.7742 -DE/DX = 0.0 ! ! A16 A(6,7,20) 112.4718 -DE/DX = 0.0 ! ! A17 A(10,7,11) 106.7556 -DE/DX = 0.0 ! ! A18 A(10,7,20) 110.6509 -DE/DX = 0.0 ! ! A19 A(11,7,20) 106.8387 -DE/DX = 0.0 ! ! A20 A(6,8,16) 72.4954 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5017 -DE/DX = 0.0 ! ! A22 A(13,12,20) 120.0291 -DE/DX = 0.0 ! ! A23 A(14,12,20) 118.8825 -DE/DX = 0.0 ! ! A24 A(12,14,15) 119.5017 -DE/DX = 0.0 ! ! A25 A(12,14,22) 118.8827 -DE/DX = 0.0 ! ! A26 A(15,14,22) 120.0289 -DE/DX = 0.0 ! ! A27 A(1,16,17) 120.4967 -DE/DX = 0.0 ! ! A28 A(1,16,18) 108.173 -DE/DX = 0.0 ! ! A29 A(1,16,20) 94.4008 -DE/DX = 0.0 ! ! A30 A(1,16,21) 84.8513 -DE/DX = 0.0 ! ! A31 A(1,16,22) 110.2204 -DE/DX = 0.0 ! ! A32 A(8,16,17) 86.19 -DE/DX = 0.0 ! ! A33 A(8,16,18) 55.7493 -DE/DX = 0.0 ! ! A34 A(8,16,20) 70.7858 -DE/DX = 0.0 ! ! A35 A(8,16,21) 89.6151 -DE/DX = 0.0 ! ! A36 A(8,16,22) 39.8412 -DE/DX = 0.0 ! ! A37 A(17,16,18) 126.9412 -DE/DX = 0.0 ! ! A38 A(17,16,21) 75.4461 -DE/DX = 0.0 ! ! A39 A(17,16,22) 123.028 -DE/DX = 0.0 ! ! A40 A(18,16,21) 131.574 -DE/DX = 0.0 ! ! A41 A(20,16,22) 61.5004 -DE/DX = 0.0 ! ! A42 A(21,16,22) 85.4693 -DE/DX = 0.0 ! ! A43 A(2,18,16) 108.1731 -DE/DX = 0.0 ! ! A44 A(2,18,19) 120.4959 -DE/DX = 0.0 ! ! A45 A(2,18,20) 110.2183 -DE/DX = 0.0 ! ! A46 A(2,18,22) 94.4032 -DE/DX = 0.0 ! ! A47 A(2,18,23) 84.8549 -DE/DX = 0.0 ! ! A48 A(16,18,19) 126.9416 -DE/DX = 0.0 ! ! A49 A(16,18,23) 131.5736 -DE/DX = 0.0 ! ! A50 A(19,18,20) 123.0313 -DE/DX = 0.0 ! ! A51 A(19,18,23) 75.444 -DE/DX = 0.0 ! ! A52 A(20,18,22) 61.5001 -DE/DX = 0.0 ! ! A53 A(20,18,23) 85.4691 -DE/DX = 0.0 ! ! A54 A(7,20,12) 120.1371 -DE/DX = 0.0 ! ! A55 A(7,20,16) 93.8963 -DE/DX = 0.0 ! ! A56 A(7,20,17) 82.5939 -DE/DX = 0.0 ! ! A57 A(7,20,18) 82.7551 -DE/DX = 0.0 ! ! A58 A(7,20,21) 116.6081 -DE/DX = 0.0 ! ! A59 A(12,20,16) 97.9247 -DE/DX = 0.0 ! ! A60 A(12,20,17) 123.4572 -DE/DX = 0.0 ! ! A61 A(12,20,18) 83.1035 -DE/DX = 0.0 ! ! A62 A(12,20,21) 119.1722 -DE/DX = 0.0 ! ! A63 A(17,20,18) 46.5059 -DE/DX = 0.0 ! ! A64 A(17,20,21) 83.0143 -DE/DX = 0.0 ! ! A65 A(18,20,21) 124.6291 -DE/DX = 0.0 ! ! A66 A(6,22,14) 120.1377 -DE/DX = 0.0 ! ! A67 A(6,22,16) 82.7532 -DE/DX = 0.0 ! ! A68 A(6,22,18) 93.8963 -DE/DX = 0.0 ! ! A69 A(6,22,19) 82.5955 -DE/DX = 0.0 ! ! A70 A(6,22,23) 116.6079 -DE/DX = 0.0 ! ! A71 A(14,22,16) 83.1048 -DE/DX = 0.0 ! ! A72 A(14,22,18) 97.9243 -DE/DX = 0.0 ! ! A73 A(14,22,19) 123.4568 -DE/DX = 0.0 ! ! A74 A(14,22,23) 119.1719 -DE/DX = 0.0 ! ! A75 A(16,22,19) 46.5064 -DE/DX = 0.0 ! ! A76 A(16,22,23) 124.6295 -DE/DX = 0.0 ! ! A77 A(19,22,23) 83.0125 -DE/DX = 0.0 ! ! A78 L(1,16,8,17,-1) 206.6867 -DE/DX = 0.0 ! ! A79 L(1,16,8,17,-2) 194.5082 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) -172.1491 -DE/DX = 0.0 ! ! D2 D(16,1,3,2) 8.3967 -DE/DX = 0.0 ! ! D3 D(3,1,16,17) -163.052 -DE/DX = 0.0 ! ! D4 D(3,1,16,18) -5.0127 -DE/DX = 0.0 ! ! D5 D(3,1,16,20) 105.1508 -DE/DX = 0.0 ! ! D6 D(3,1,16,21) 127.1839 -DE/DX = 0.0 ! ! D7 D(3,1,16,22) 43.9439 -DE/DX = 0.0 ! ! D8 D(5,1,16,17) 17.561 -DE/DX = 0.0 ! ! D9 D(5,1,16,18) 175.6003 -DE/DX = 0.0 ! ! D10 D(5,1,16,20) -74.2362 -DE/DX = 0.0 ! ! D11 D(5,1,16,21) -52.2031 -DE/DX = 0.0 ! ! D12 D(5,1,16,22) -135.4431 -DE/DX = 0.0 ! ! D13 D(4,2,3,1) 172.1491 -DE/DX = 0.0 ! ! D14 D(18,2,3,1) -8.3965 -DE/DX = 0.0 ! ! D15 D(3,2,18,16) 5.0122 -DE/DX = 0.0 ! ! D16 D(3,2,18,19) 163.0505 -DE/DX = 0.0 ! ! D17 D(3,2,18,20) -43.9438 -DE/DX = 0.0 ! ! D18 D(3,2,18,22) -105.1516 -DE/DX = 0.0 ! ! D19 D(3,2,18,23) -127.1852 -DE/DX = 0.0 ! ! D20 D(4,2,18,16) -175.6006 -DE/DX = 0.0 ! ! D21 D(4,2,18,19) -17.5623 -DE/DX = 0.0 ! ! D22 D(4,2,18,20) 135.4434 -DE/DX = 0.0 ! ! D23 D(4,2,18,22) 74.2356 -DE/DX = 0.0 ! ! D24 D(4,2,18,23) 52.202 -DE/DX = 0.0 ! ! D25 D(8,6,7,10) 0.0038 -DE/DX = 0.0 ! ! D26 D(8,6,7,11) 117.2184 -DE/DX = 0.0 ! ! D27 D(8,6,7,20) -124.6367 -DE/DX = 0.0 ! ! D28 D(9,6,7,10) -117.2107 -DE/DX = 0.0 ! ! D29 D(9,6,7,11) 0.0038 -DE/DX = 0.0 ! ! D30 D(9,6,7,20) 118.1488 -DE/DX = 0.0 ! ! D31 D(22,6,7,10) 124.6437 -DE/DX = 0.0 ! ! D32 D(22,6,7,11) -118.1418 -DE/DX = 0.0 ! ! D33 D(22,6,7,20) 0.0032 -DE/DX = 0.0 ! ! D34 D(7,6,8,16) 59.2749 -DE/DX = 0.0 ! ! D35 D(9,6,8,16) 177.7147 -DE/DX = 0.0 ! ! D36 D(22,6,8,16) -66.387 -DE/DX = 0.0 ! ! D37 D(7,6,22,14) 32.3745 -DE/DX = 0.0 ! ! D38 D(7,6,22,16) -45.2827 -DE/DX = 0.0 ! ! D39 D(7,6,22,18) -69.1229 -DE/DX = 0.0 ! ! D40 D(7,6,22,19) -92.1943 -DE/DX = 0.0 ! ! D41 D(7,6,22,23) -170.5224 -DE/DX = 0.0 ! ! D42 D(8,6,22,14) 157.248 -DE/DX = 0.0 ! ! D43 D(8,6,22,16) 79.5908 -DE/DX = 0.0 ! ! D44 D(8,6,22,18) 55.7506 -DE/DX = 0.0 ! ! D45 D(8,6,22,19) 32.6792 -DE/DX = 0.0 ! ! D46 D(8,6,22,23) -45.6489 -DE/DX = 0.0 ! ! D47 D(9,6,22,14) -86.9058 -DE/DX = 0.0 ! ! D48 D(9,6,22,16) -164.5629 -DE/DX = 0.0 ! ! D49 D(9,6,22,18) 171.5968 -DE/DX = 0.0 ! ! D50 D(9,6,22,19) 148.5254 -DE/DX = 0.0 ! ! D51 D(9,6,22,23) 70.1974 -DE/DX = 0.0 ! ! D52 D(6,7,20,12) -32.3792 -DE/DX = 0.0 ! ! D53 D(6,7,20,16) 69.1186 -DE/DX = 0.0 ! ! D54 D(6,7,20,17) 92.1889 -DE/DX = 0.0 ! ! D55 D(6,7,20,18) 45.2778 -DE/DX = 0.0 ! ! D56 D(6,7,20,21) 170.5182 -DE/DX = 0.0 ! ! D57 D(10,7,20,12) -157.2533 -DE/DX = 0.0 ! ! D58 D(10,7,20,16) -55.7555 -DE/DX = 0.0 ! ! D59 D(10,7,20,17) -32.6852 -DE/DX = 0.0 ! ! D60 D(10,7,20,18) -79.5963 -DE/DX = 0.0 ! ! D61 D(10,7,20,21) 45.6441 -DE/DX = 0.0 ! ! D62 D(11,7,20,12) 86.9006 -DE/DX = 0.0 ! ! D63 D(11,7,20,16) -171.6016 -DE/DX = 0.0 ! ! D64 D(11,7,20,17) -148.5312 -DE/DX = 0.0 ! ! D65 D(11,7,20,18) 164.5577 -DE/DX = 0.0 ! ! D66 D(11,7,20,21) -70.2019 -DE/DX = 0.0 ! ! D67 D(6,8,16,17) -115.3146 -DE/DX = 0.0 ! ! D68 D(6,8,16,18) 103.9674 -DE/DX = 0.0 ! ! D69 D(6,8,16,20) -24.7144 -DE/DX = 0.0 ! ! D70 D(6,8,16,21) -39.8753 -DE/DX = 0.0 ! ! D71 D(6,8,16,22) 43.5066 -DE/DX = 0.0 ! ! D72 D(13,12,14,15) 0.0004 -DE/DX = 0.0 ! ! D73 D(13,12,14,22) -165.6483 -DE/DX = 0.0 ! ! D74 D(20,12,14,15) 165.6494 -DE/DX = 0.0 ! ! D75 D(20,12,14,22) 0.0008 -DE/DX = 0.0 ! ! D76 D(13,12,20,7) -160.0175 -DE/DX = 0.0 ! ! D77 D(13,12,20,16) 100.7674 -DE/DX = 0.0 ! ! D78 D(13,12,20,17) 98.1542 -DE/DX = 0.0 ! ! D79 D(13,12,20,18) 122.5214 -DE/DX = 0.0 ! ! D80 D(13,12,20,21) -3.4963 -DE/DX = 0.0 ! ! D81 D(14,12,20,7) 34.4108 -DE/DX = 0.0 ! ! D82 D(14,12,20,16) -64.8043 -DE/DX = 0.0 ! ! D83 D(14,12,20,17) -67.4175 -DE/DX = 0.0 ! ! D84 D(14,12,20,18) -43.0503 -DE/DX = 0.0 ! ! D85 D(14,12,20,21) -169.068 -DE/DX = 0.0 ! ! D86 D(12,14,22,6) -34.4104 -DE/DX = 0.0 ! ! D87 D(12,14,22,16) 43.0491 -DE/DX = 0.0 ! ! D88 D(12,14,22,18) 64.8046 -DE/DX = 0.0 ! ! D89 D(12,14,22,19) 67.4204 -DE/DX = 0.0 ! ! D90 D(12,14,22,23) 169.0679 -DE/DX = 0.0 ! ! D91 D(15,14,22,6) 160.0184 -DE/DX = 0.0 ! ! D92 D(15,14,22,16) -122.5222 -DE/DX = 0.0 ! ! D93 D(15,14,22,18) -100.7666 -DE/DX = 0.0 ! ! D94 D(15,14,22,19) -98.1509 -DE/DX = 0.0 ! ! D95 D(15,14,22,23) 3.4966 -DE/DX = 0.0 ! ! D96 D(1,16,18,2) 0.0003 -DE/DX = 0.0 ! ! D97 D(1,16,18,19) -156.2218 -DE/DX = 0.0 ! ! D98 D(1,16,18,23) 99.498 -DE/DX = 0.0 ! ! D99 D(8,16,18,2) -151.5523 -DE/DX = 0.0 ! ! D100 D(8,16,18,19) 52.2256 -DE/DX = 0.0 ! ! D101 D(8,16,18,23) -52.0546 -DE/DX = 0.0 ! ! D102 D(17,16,18,2) 156.2238 -DE/DX = 0.0 ! ! D103 D(17,16,18,19) 0.0017 -DE/DX = 0.0 ! ! D104 D(17,16,18,23) -104.2786 -DE/DX = 0.0 ! ! D105 D(21,16,18,2) -99.4924 -DE/DX = 0.0 ! ! D106 D(21,16,18,19) 104.2855 -DE/DX = 0.0 ! ! D107 D(21,16,18,23) 0.0053 -DE/DX = 0.0 ! ! D108 D(1,16,20,7) -175.5896 -DE/DX = 0.0 ! ! D109 D(1,16,20,12) -54.4204 -DE/DX = 0.0 ! ! D110 D(8,16,20,7) -22.3319 -DE/DX = 0.0 ! ! D111 D(8,16,20,12) 98.8373 -DE/DX = 0.0 ! ! D112 D(22,16,20,7) -64.939 -DE/DX = 0.0 ! ! D113 D(22,16,20,12) 56.2302 -DE/DX = 0.0 ! ! D114 D(1,16,22,6) 149.5117 -DE/DX = 0.0 ! ! D115 D(1,16,22,14) 27.8309 -DE/DX = 0.0 ! ! D116 D(1,16,22,19) -123.8382 -DE/DX = 0.0 ! ! D117 D(1,16,22,23) -93.0447 -DE/DX = 0.0 ! ! D118 D(8,16,22,6) -28.1449 -DE/DX = 0.0 ! ! D119 D(8,16,22,14) -149.8258 -DE/DX = 0.0 ! ! D120 D(8,16,22,19) 58.5052 -DE/DX = 0.0 ! ! D121 D(8,16,22,23) 89.2986 -DE/DX = 0.0 ! ! D122 D(17,16,22,6) -2.6799 -DE/DX = 0.0 ! ! D123 D(17,16,22,14) -124.3607 -DE/DX = 0.0 ! ! D124 D(17,16,22,19) 83.9702 -DE/DX = 0.0 ! ! D125 D(17,16,22,23) 114.7637 -DE/DX = 0.0 ! ! D126 D(20,16,22,6) 65.6505 -DE/DX = 0.0 ! ! D127 D(20,16,22,14) -56.0304 -DE/DX = 0.0 ! ! D128 D(20,16,22,19) 152.3006 -DE/DX = 0.0 ! ! D129 D(20,16,22,23) -176.906 -DE/DX = 0.0 ! ! D130 D(21,16,22,6) 66.6995 -DE/DX = 0.0 ! ! D131 D(21,16,22,14) -54.9814 -DE/DX = 0.0 ! ! D132 D(21,16,22,19) 153.3496 -DE/DX = 0.0 ! ! D133 D(21,16,22,23) -175.857 -DE/DX = 0.0 ! ! D134 D(2,18,20,7) -149.5137 -DE/DX = 0.0 ! ! D135 D(2,18,20,12) -27.8336 -DE/DX = 0.0 ! ! D136 D(2,18,20,17) 123.8402 -DE/DX = 0.0 ! ! D137 D(2,18,20,21) 93.0412 -DE/DX = 0.0 ! ! D138 D(19,18,20,7) 2.6781 -DE/DX = 0.0 ! ! D139 D(19,18,20,12) 124.3582 -DE/DX = 0.0 ! ! D140 D(19,18,20,17) -83.9681 -DE/DX = 0.0 ! ! D141 D(19,18,20,21) -114.767 -DE/DX = 0.0 ! ! D142 D(22,18,20,7) -65.6484 -DE/DX = 0.0 ! ! D143 D(22,18,20,12) 56.0317 -DE/DX = 0.0 ! ! D144 D(22,18,20,17) -152.2945 -DE/DX = 0.0 ! ! D145 D(22,18,20,21) 176.9065 -DE/DX = 0.0 ! ! D146 D(23,18,20,7) -66.6974 -DE/DX = 0.0 ! ! D147 D(23,18,20,12) 54.9827 -DE/DX = 0.0 ! ! D148 D(23,18,20,17) -153.3436 -DE/DX = 0.0 ! ! D149 D(23,18,20,21) 175.8575 -DE/DX = 0.0 ! ! D150 D(2,18,22,6) 175.5861 -DE/DX = 0.0 ! ! D151 D(2,18,22,14) 54.4164 -DE/DX = 0.0 ! ! D152 D(20,18,22,6) 64.9392 -DE/DX = 0.0 ! ! D153 D(20,18,22,14) -56.2305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784553 -0.471981 2.806275 2 6 0 1.918654 1.814461 2.932472 3 8 0 1.365620 0.665194 3.495407 4 8 0 1.595676 2.911471 3.267865 5 8 0 1.333774 -1.553993 3.021400 6 6 0 5.675060 1.265487 2.218274 7 6 0 5.583852 -0.289654 2.132524 8 1 0 5.560453 1.716290 1.241716 9 1 0 6.662862 1.538218 2.574706 10 1 0 5.423833 -0.614302 1.113202 11 1 0 6.530805 -0.713051 2.450638 12 6 0 4.233792 -0.244513 4.241233 13 1 0 3.737855 -0.788137 5.021044 14 6 0 4.315449 1.147174 4.318001 15 1 0 3.881277 1.656138 5.155877 16 6 0 2.828446 -0.017614 1.859421 17 1 0 3.117757 -0.631453 1.038511 18 6 0 2.908543 1.348140 1.934800 19 1 0 3.272669 2.010392 1.184312 20 6 0 4.517234 -0.859641 3.049498 21 1 0 4.287951 -1.902186 2.930930 22 6 0 4.676320 1.851962 3.199071 23 1 0 4.570916 2.920799 3.196980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293846 0.000000 3 O 1.394122 1.394116 0.000000 4 O 3.420013 1.191735 2.269463 0.000000 5 O 1.191735 3.420012 2.269469 4.479923 0.000000 6 C 4.301230 3.862905 4.534611 4.522420 5.238439 7 C 3.862882 4.301266 4.534608 5.238487 4.522369 8 H 4.636140 4.016341 4.876531 4.610119 5.632659 9 H 5.281328 4.765692 5.447077 5.295533 6.177418 10 H 4.016355 4.636260 4.876587 5.632799 4.610079 11 H 4.765659 5.281328 5.447040 6.177420 5.295479 12 C 2.847740 3.363346 3.100038 4.226977 3.407762 13 H 2.969940 3.800677 3.172891 4.620570 3.219428 14 C 3.363393 2.847734 3.100074 3.407741 4.227040 15 H 3.800760 2.969930 3.172958 3.219382 4.620683 16 C 1.480774 2.309904 2.298377 3.476057 2.438176 17 H 2.219876 3.317745 3.284451 4.454106 2.822326 18 C 2.309905 1.480772 2.298374 2.438173 3.476058 19 H 3.317745 2.219866 3.284442 2.822311 4.454105 20 C 2.770737 3.730568 3.529395 4.775403 3.258425 21 H 2.885832 4.407611 3.930660 5.525682 2.976002 22 C 3.730592 2.770776 3.529443 3.258475 4.775428 23 H 4.407656 2.885904 3.930743 2.976099 5.525730 6 7 8 9 10 6 C 0.000000 7 C 1.560171 0.000000 8 H 1.081676 2.194971 0.000000 9 H 1.084980 2.168157 1.738930 0.000000 10 H 2.194972 1.081674 2.338127 2.881758 0.000000 11 H 2.168157 1.084980 2.881800 2.258549 1.738929 12 C 2.906840 2.504267 3.821240 3.443229 3.367123 13 H 3.978147 3.464063 4.886444 4.466785 4.259573 14 C 2.504275 2.906825 3.367114 2.949973 3.821262 15 H 3.464070 3.978132 4.259566 3.796520 4.886471 16 C 3.142981 2.782239 3.294214 4.199404 2.765667 17 H 3.395588 2.719433 3.394106 4.431156 2.307349 18 C 2.782230 3.143046 2.765597 3.813204 3.294371 19 H 2.719456 3.395716 2.307325 3.694530 3.394345 20 C 2.558840 1.517696 3.315388 3.252519 2.152058 21 H 3.530737 2.217447 4.191190 4.195650 2.500602 22 C 1.517695 2.558839 2.152054 2.105854 3.315431 23 H 2.217444 3.530739 2.500616 2.583601 4.191245 11 12 13 14 15 11 H 0.000000 12 C 2.949920 0.000000 13 H 3.796472 1.072187 0.000000 14 C 3.443150 1.396192 2.138531 0.000000 15 H 4.466697 2.138531 2.452189 1.072188 0.000000 16 C 3.813218 2.774799 3.378844 3.100407 3.844024 17 H 3.694544 3.413603 4.033563 3.918295 4.771660 18 C 4.199450 3.100397 3.844000 2.774783 3.378818 19 H 4.431272 3.918306 4.771653 3.413582 4.033513 20 C 2.105847 1.370750 2.121212 2.382672 3.342218 21 H 2.583626 2.113695 2.431519 3.350122 4.216330 22 C 3.252470 2.382675 3.342219 1.370751 2.121209 23 H 4.195600 3.350122 4.216327 2.113693 2.431512 16 17 18 19 20 16 C 0.000000 17 H 1.065079 0.000000 18 C 1.370175 2.183093 0.000000 19 H 2.183098 2.650397 1.065081 0.000000 20 C 2.230985 2.460624 2.950379 3.642108 0.000000 21 H 2.613407 2.562296 3.668741 4.403378 1.074024 22 C 2.950358 3.642045 2.230976 2.460607 2.720381 23 H 3.668724 4.403312 2.613396 2.562248 3.783697 21 22 23 21 H 0.000000 22 C 3.783696 0.000000 23 H 4.838599 1.074024 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 -1.455800 -1.146937 -0.221741 2 6 0 -1.455828 1.146909 -0.221730 3 8 0 -2.002667 -0.000020 0.351927 4 8 0 -1.868857 2.239942 0.012621 5 8 0 -1.868802 -2.239981 0.012600 6 6 0 2.377785 0.780068 -0.523173 7 6 0 2.377798 -0.780104 -0.523096 8 1 0 2.340768 1.168994 -1.531830 9 1 0 3.307932 1.129286 -0.087221 10 1 0 2.340854 -1.169132 -1.531715 11 1 0 3.307922 -1.129263 -0.087048 12 6 0 0.817343 -0.698051 1.433840 13 1 0 0.273044 -1.226023 2.191844 14 6 0 0.817363 0.698141 1.433805 15 1 0 0.273084 1.226166 2.191787 16 6 0 -0.345329 -0.685082 -1.085592 17 1 0 0.058828 -1.325181 -1.834807 18 6 0 -0.345351 0.685093 -1.085588 19 1 0 0.058763 1.325216 -1.834809 20 6 0 1.253911 -1.360178 0.315826 21 1 0 1.093196 -2.419286 0.238447 22 6 0 1.253935 1.360204 0.315755 23 1 0 1.093245 2.419313 0.238332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366221 0.8949702 0.6725055 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22312 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50187 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85108 -0.83643 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57134 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45949 -0.43659 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27711 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32987 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38871 0.41148 0.41332 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68662 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87236 0.92484 0.93679 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00622 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09029 1.10978 1.13459 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17332 1.20258 1.23271 Alpha virt. eigenvalues -- 1.27395 1.27413 1.27708 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41431 1.45458 1.49113 1.52615 Alpha virt. eigenvalues -- 1.59567 1.62064 1.69681 1.73427 1.77575 Alpha virt. eigenvalues -- 1.83151 1.87392 1.91083 1.91430 1.94419 Alpha virt. eigenvalues -- 1.94515 1.99510 2.03817 2.04682 2.09434 Alpha virt. eigenvalues -- 2.14131 2.16332 2.42470 2.46501 2.52187 Alpha virt. eigenvalues -- 2.61843 3.24363 3.57054 3.76553 3.94608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384228 -0.082752 0.189929 -0.001264 0.576628 -0.000004 2 C -0.082752 4.384231 0.189930 0.576629 -0.001265 0.000390 3 O 0.189929 0.189930 8.630481 -0.045231 -0.045230 -0.000012 4 O -0.001264 0.576629 -0.045231 8.142073 -0.000001 0.000014 5 O 0.576628 -0.001265 -0.045230 -0.000001 8.142074 0.000000 6 C -0.000004 0.000390 -0.000012 0.000014 0.000000 5.441409 7 C 0.000390 -0.000004 -0.000012 0.000000 0.000014 0.231153 8 H 0.000000 0.000055 0.000000 0.000001 0.000000 0.387064 9 H 0.000002 -0.000021 0.000000 0.000000 0.000000 0.396793 10 H 0.000055 0.000000 0.000000 0.000000 0.000001 -0.037066 11 H -0.000021 0.000002 0.000000 0.000000 0.000000 -0.042565 12 C -0.021878 0.002642 0.002774 0.000119 -0.001948 0.010143 13 H 0.000659 0.000058 -0.000208 0.000000 0.000295 0.000025 14 C 0.002643 -0.021878 0.002773 -0.001948 0.000119 -0.103342 15 H 0.000058 0.000660 -0.000208 0.000295 0.000000 0.001771 16 C 0.140805 -0.071517 -0.106652 0.003746 -0.083328 -0.005437 17 H -0.022230 0.002092 0.001387 -0.000002 -0.000965 -0.000225 18 C -0.071517 0.140801 -0.106653 -0.083328 0.003747 -0.031937 19 H 0.002091 -0.022230 0.001387 -0.000965 -0.000002 -0.001202 20 C -0.016328 0.001843 -0.000999 0.000004 -0.001872 -0.062007 21 H 0.001455 -0.000045 0.000036 0.000000 0.002107 0.002133 22 C 0.001843 -0.016327 -0.000999 -0.001871 0.000004 0.266990 23 H -0.000045 0.001455 0.000036 0.002106 0.000000 -0.031458 7 8 9 10 11 12 1 C 0.000390 0.000000 0.000002 0.000055 -0.000021 -0.021878 2 C -0.000004 0.000055 -0.000021 0.000000 0.000002 0.002642 3 O -0.000012 0.000000 0.000000 0.000000 0.000000 0.002774 4 O 0.000000 0.000001 0.000000 0.000000 0.000000 0.000119 5 O 0.000014 0.000000 0.000000 0.000001 0.000000 -0.001948 6 C 0.231153 0.387064 0.396793 -0.037066 -0.042565 0.010143 7 C 5.441408 -0.037067 -0.042564 0.387064 0.396793 -0.103347 8 H -0.037067 0.495922 -0.026087 -0.004337 0.002063 -0.000346 9 H -0.042564 -0.026087 0.473362 0.002062 -0.005572 0.000042 10 H 0.387064 -0.004337 0.002062 0.495917 -0.026086 0.003981 11 H 0.396793 0.002063 -0.005572 -0.026086 0.473365 -0.001002 12 C -0.103347 -0.000346 0.000042 0.003981 -0.001002 5.308966 13 H 0.001771 0.000001 -0.000005 -0.000021 -0.000041 0.401367 14 C 0.010143 0.003981 -0.001002 -0.000346 0.000042 0.407288 15 H 0.000025 -0.000021 -0.000041 0.000001 -0.000005 -0.032207 16 C -0.031936 0.001097 0.000032 -0.003352 0.001583 -0.016645 17 H -0.001202 -0.000145 0.000008 0.002415 0.000019 0.000214 18 C -0.005435 -0.003353 0.001583 0.001097 0.000032 -0.030407 19 H -0.000225 0.002415 0.000019 -0.000145 0.000008 0.000050 20 C 0.266991 0.002997 0.003450 -0.046018 -0.051854 0.439874 21 H -0.031457 -0.000045 -0.000017 -0.000993 -0.001020 -0.037540 22 C -0.062008 -0.046019 -0.051852 0.002997 0.003450 -0.108417 23 H 0.002133 -0.000993 -0.001020 -0.000045 -0.000017 0.003348 13 14 15 16 17 18 1 C 0.000659 0.002643 0.000058 0.140805 -0.022230 -0.071517 2 C 0.000058 -0.021878 0.000660 -0.071517 0.002092 0.140801 3 O -0.000208 0.002773 -0.000208 -0.106652 0.001387 -0.106653 4 O 0.000000 -0.001948 0.000295 0.003746 -0.000002 -0.083328 5 O 0.000295 0.000119 0.000000 -0.083328 -0.000965 0.003747 6 C 0.000025 -0.103342 0.001771 -0.005437 -0.000225 -0.031937 7 C 0.001771 0.010143 0.000025 -0.031936 -0.001202 -0.005435 8 H 0.000001 0.003981 -0.000021 0.001097 -0.000145 -0.003353 9 H -0.000005 -0.001002 -0.000041 0.000032 0.000008 0.001583 10 H -0.000021 -0.000346 0.000001 -0.003352 0.002415 0.001097 11 H -0.000041 0.000042 -0.000005 0.001583 0.000019 0.000032 12 C 0.401367 0.407288 -0.032207 -0.016645 0.000214 -0.030407 13 H 0.395685 -0.032207 -0.001394 0.000985 -0.000006 -0.000164 14 C -0.032207 5.308967 0.401367 -0.030406 0.000050 -0.016646 15 H -0.001394 0.401367 0.395685 -0.000164 0.000000 0.000985 16 C 0.000985 -0.030406 -0.000164 6.011319 0.388045 0.177629 17 H -0.000006 0.000050 0.000000 0.388045 0.374428 -0.024389 18 C -0.000164 -0.016646 0.000985 0.177629 -0.024389 6.011324 19 H 0.000000 0.000214 -0.000006 -0.024389 -0.000081 0.388044 20 C -0.035671 -0.108418 0.002503 0.047421 -0.009062 -0.020853 21 H -0.001859 0.003348 -0.000031 -0.011959 -0.000102 0.000593 22 C 0.002503 0.439873 -0.035672 -0.020854 0.000754 0.047422 23 H -0.000031 -0.037540 -0.001859 0.000593 -0.000007 -0.011958 19 20 21 22 23 1 C 0.002091 -0.016328 0.001455 0.001843 -0.000045 2 C -0.022230 0.001843 -0.000045 -0.016327 0.001455 3 O 0.001387 -0.000999 0.000036 -0.000999 0.000036 4 O -0.000965 0.000004 0.000000 -0.001871 0.002106 5 O -0.000002 -0.001872 0.002107 0.000004 0.000000 6 C -0.001202 -0.062007 0.002133 0.266990 -0.031458 7 C -0.000225 0.266991 -0.031457 -0.062008 0.002133 8 H 0.002415 0.002997 -0.000045 -0.046019 -0.000993 9 H 0.000019 0.003450 -0.000017 -0.051852 -0.001020 10 H -0.000145 -0.046018 -0.000993 0.002997 -0.000045 11 H 0.000008 -0.051854 -0.001020 0.003450 -0.000017 12 C 0.000050 0.439874 -0.037540 -0.108417 0.003348 13 H 0.000000 -0.035671 -0.001859 0.002503 -0.000031 14 C 0.000214 -0.108418 0.003348 0.439873 -0.037540 15 H -0.000006 0.002503 -0.000031 -0.035672 -0.001859 16 C -0.024389 0.047421 -0.011959 -0.020854 0.000593 17 H -0.000081 -0.009062 -0.000102 0.000754 -0.000007 18 C 0.388044 -0.020853 0.000593 0.047422 -0.011958 19 H 0.374428 0.000754 -0.000007 -0.009062 -0.000102 20 C 0.000754 5.483380 0.395520 -0.041159 0.000054 21 H -0.000007 0.395520 0.412475 0.000054 0.000001 22 C -0.009062 -0.041159 0.000054 5.483373 0.395522 23 H -0.000102 0.000054 0.000001 0.395522 0.412477 Mulliken atomic charges: 1 1 C 0.915253 2 C 0.915253 3 O -0.712530 4 O -0.590377 5 O -0.590379 6 C -0.422630 7 C -0.422630 8 H 0.222817 9 H 0.250826 10 H 0.222819 11 H 0.250826 12 C -0.227072 13 H 0.268257 14 C -0.227074 15 H 0.268257 16 C -0.366619 17 H 0.289007 18 C -0.366618 19 H 0.289008 20 C -0.250552 21 H 0.267352 22 C -0.250546 23 H 0.267350 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915253 2 C 0.915253 3 O -0.712530 4 O -0.590377 5 O -0.590379 6 C 0.051014 7 C 0.051015 12 C 0.041185 14 C 0.041183 16 C -0.077612 18 C -0.077610 20 C 0.016801 22 C 0.016804 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.6106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3206 Y= 0.0001 Z= -2.2654 Tot= 6.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1150 YY= -85.0860 ZZ= -71.4836 XY= 0.0000 XZ= 0.4993 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5535 YY= -4.5244 ZZ= 9.0779 XY= 0.0000 XZ= 0.4993 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1272 YYY= 0.0012 ZZZ= 0.4077 XYY= 31.8132 XXY= -0.0007 XXZ= -12.6543 XZZ= -9.4478 YZZ= 0.0001 YYZ= -2.8851 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7320 YYYY= -860.8841 ZZZZ= -368.3729 XXXY= 0.0020 XXXZ= 4.7157 YYYX= -0.0007 YYYZ= -0.0007 ZZZX= -24.6949 ZZZY= 0.0003 XXYY= -394.5577 XXZZ= -276.8413 YYZZ= -179.7764 XXYZ= -0.0006 YYXZ= -2.3085 ZZXY= -0.0007 N-N= 8.246803151486D+02 E-N=-3.066512255117D+03 KE= 6.044487510247D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C10H10O3|JL5810|12-Mar-2013|0||# opt=( calcfc,ts,noeigen) freq hf/3-21g||Endo TS HF 3-21G optimisation freque ncy||0,1|C,1.7845531297,-0.4719811617,2.8062746243|C,1.9186541229,1.81 44614864,2.9324715561|O,1.3656195745,0.6651937565,3.495407277|O,1.5956 757657,2.9114707728,3.2678647732|O,1.3337735913,-1.553993473,3.0214004 144|C,5.6750597847,1.2654868007,2.2182735373|C,5.5838520291,-0.2896538 266,2.1325242853|H,5.5604531735,1.7162897827,1.2417162124|H,6.66286249 54,1.5382182859,2.5747059606|H,5.4238330737,-0.6143015437,1.1132024446 |H,6.5308054865,-0.7130505713,2.4506377722|C,4.2337924476,-0.244512625 2,4.241233362|H,3.7378548754,-0.7881372444,5.0210436703|C,4.3154490611 ,1.1471741276,4.3180009157|H,3.8812766945,1.6561384129,5.1558768316|C, 2.8284459776,-0.0176138618,1.8594213568|H,3.1177569899,-0.6314534872,1 .0385114184|C,2.9085432169,1.3481398616,1.9347997565|H,3.2726691403,2. 0103924265,1.1843122892|C,4.5172339376,-0.8596413146,3.0494975131|H,4. 287950667,-1.9021857884,2.9309301402|C,4.6763195152,1.8519623563,3.199 0709314|H,4.5709161299,2.920799468,3.1969795273||Version=EM64W-G09RevC .01|State=1-A|HF=-605.6103682|RMSD=6.048e-009|RMSF=1.251e-006|Dipole=2 .3811808,-0.0766727,-1.14116|Quadrupole=-3.2110312,-3.3242839,6.535315 1,-0.0843591,1.3661481,-0.6265521|PG=C01 [X(C10H10O3)]||@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 5 minutes 33.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 12:56:53 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; Structure from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Endo\Endo_TS_HF_3_21G_opt_freq.chk --------------------------------------- Endo TS HF 3-21G optimisation frequency --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7845531297,-0.4719811617,2.8062746243 C,0,1.9186541229,1.8144614864,2.9324715561 O,0,1.3656195745,0.6651937565,3.495407277 O,0,1.5956757657,2.9114707728,3.2678647732 O,0,1.3337735913,-1.553993473,3.0214004144 C,0,5.6750597847,1.2654868007,2.2182735373 C,0,5.5838520291,-0.2896538266,2.1325242853 H,0,5.5604531735,1.7162897827,1.2417162124 H,0,6.6628624954,1.5382182859,2.5747059606 H,0,5.4238330737,-0.6143015437,1.1132024446 H,0,6.5308054865,-0.7130505713,2.4506377722 C,0,4.2337924476,-0.2445126252,4.241233362 H,0,3.7378548754,-0.7881372444,5.0210436703 C,0,4.3154490611,1.1471741276,4.3180009157 H,0,3.8812766945,1.6561384129,5.1558768316 C,0,2.8284459776,-0.0176138618,1.8594213568 H,0,3.1177569899,-0.6314534872,1.0385114184 C,0,2.9085432169,1.3481398616,1.9347997565 H,0,3.2726691403,2.0103924265,1.1843122892 C,0,4.5172339376,-0.8596413146,3.0494975131 H,0,4.287950667,-1.9021857884,2.9309301402 C,0,4.6763195152,1.8519623563,3.1990709314 H,0,4.5709161299,2.920799468,3.1969795273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3941 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1917 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.4808 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3941 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1917 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.4808 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.5602 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0817 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.085 calculate D2E/DX2 analytically ! ! R10 R(6,22) 1.5177 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0817 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.085 calculate D2E/DX2 analytically ! ! R13 R(7,20) 1.5177 calculate D2E/DX2 analytically ! ! R14 R(8,16) 3.2942 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3962 calculate D2E/DX2 analytically ! ! R17 R(12,20) 1.3708 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(14,22) 1.3708 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0651 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.3702 calculate D2E/DX2 analytically ! ! R22 R(16,20) 2.231 calculate D2E/DX2 analytically ! ! R23 R(16,21) 2.6134 calculate D2E/DX2 analytically ! ! R24 R(16,22) 2.9504 calculate D2E/DX2 analytically ! ! R25 R(17,20) 2.4606 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.0651 calculate D2E/DX2 analytically ! ! R27 R(18,20) 2.9504 calculate D2E/DX2 analytically ! ! R28 R(18,22) 2.231 calculate D2E/DX2 analytically ! ! R29 R(18,23) 2.6134 calculate D2E/DX2 analytically ! ! R30 R(19,22) 2.4606 calculate D2E/DX2 analytically ! ! R31 R(20,21) 1.074 calculate D2E/DX2 analytically ! ! R32 R(22,23) 1.074 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 122.5269 calculate D2E/DX2 analytically ! ! A2 A(3,1,16) 106.1188 calculate D2E/DX2 analytically ! ! A3 A(5,1,16) 131.3515 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 122.5268 calculate D2E/DX2 analytically ! ! A5 A(3,2,18) 106.1191 calculate D2E/DX2 analytically ! ! A6 A(4,2,18) 131.3513 calculate D2E/DX2 analytically ! ! A7 A(1,3,2) 110.7093 calculate D2E/DX2 analytically ! ! A8 A(7,6,8) 111.076 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 108.7742 calculate D2E/DX2 analytically ! ! A10 A(7,6,22) 112.4717 calculate D2E/DX2 analytically ! ! A11 A(8,6,9) 106.7557 calculate D2E/DX2 analytically ! ! A12 A(8,6,22) 110.6505 calculate D2E/DX2 analytically ! ! A13 A(9,6,22) 106.8393 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 111.0761 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 108.7742 calculate D2E/DX2 analytically ! ! A16 A(6,7,20) 112.4718 calculate D2E/DX2 analytically ! ! A17 A(10,7,11) 106.7556 calculate D2E/DX2 analytically ! ! A18 A(10,7,20) 110.6509 calculate D2E/DX2 analytically ! ! A19 A(11,7,20) 106.8387 calculate D2E/DX2 analytically ! ! A20 A(6,8,16) 72.4954 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.5017 calculate D2E/DX2 analytically ! ! A22 A(13,12,20) 120.0291 calculate D2E/DX2 analytically ! ! A23 A(14,12,20) 118.8825 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 119.5017 calculate D2E/DX2 analytically ! ! A25 A(12,14,22) 118.8827 calculate D2E/DX2 analytically ! ! A26 A(15,14,22) 120.0289 calculate D2E/DX2 analytically ! ! A27 A(1,16,17) 120.4967 calculate D2E/DX2 analytically ! ! A28 A(1,16,18) 108.173 calculate D2E/DX2 analytically ! ! A29 A(1,16,20) 94.4008 calculate D2E/DX2 analytically ! ! A30 A(1,16,21) 84.8513 calculate D2E/DX2 analytically ! ! A31 A(1,16,22) 110.2204 calculate D2E/DX2 analytically ! ! A32 A(8,16,17) 86.19 calculate D2E/DX2 analytically ! ! A33 A(8,16,18) 55.7493 calculate D2E/DX2 analytically ! ! A34 A(8,16,20) 70.7858 calculate D2E/DX2 analytically ! ! A35 A(8,16,21) 89.6151 calculate D2E/DX2 analytically ! ! A36 A(8,16,22) 39.8412 calculate D2E/DX2 analytically ! ! A37 A(17,16,18) 126.9412 calculate D2E/DX2 analytically ! ! A38 A(17,16,21) 75.4461 calculate D2E/DX2 analytically ! ! A39 A(17,16,22) 123.028 calculate D2E/DX2 analytically ! ! A40 A(18,16,21) 131.574 calculate D2E/DX2 analytically ! ! A41 A(20,16,22) 61.5004 calculate D2E/DX2 analytically ! ! A42 A(21,16,22) 85.4693 calculate D2E/DX2 analytically ! ! A43 A(2,18,16) 108.1731 calculate D2E/DX2 analytically ! ! A44 A(2,18,19) 120.4959 calculate D2E/DX2 analytically ! ! A45 A(2,18,20) 110.2183 calculate D2E/DX2 analytically ! ! A46 A(2,18,22) 94.4032 calculate D2E/DX2 analytically ! ! A47 A(2,18,23) 84.8549 calculate D2E/DX2 analytically ! ! A48 A(16,18,19) 126.9416 calculate D2E/DX2 analytically ! ! A49 A(16,18,23) 131.5736 calculate D2E/DX2 analytically ! ! A50 A(19,18,20) 123.0313 calculate D2E/DX2 analytically ! ! A51 A(19,18,23) 75.444 calculate D2E/DX2 analytically ! ! A52 A(20,18,22) 61.5001 calculate D2E/DX2 analytically ! ! A53 A(20,18,23) 85.4691 calculate D2E/DX2 analytically ! ! A54 A(7,20,12) 120.1371 calculate D2E/DX2 analytically ! ! A55 A(7,20,16) 93.8963 calculate D2E/DX2 analytically ! ! A56 A(7,20,17) 82.5939 calculate D2E/DX2 analytically ! ! A57 A(7,20,18) 82.7551 calculate D2E/DX2 analytically ! ! A58 A(7,20,21) 116.6081 calculate D2E/DX2 analytically ! ! A59 A(12,20,16) 97.9247 calculate D2E/DX2 analytically ! ! A60 A(12,20,17) 123.4572 calculate D2E/DX2 analytically ! ! A61 A(12,20,18) 83.1035 calculate D2E/DX2 analytically ! ! A62 A(12,20,21) 119.1722 calculate D2E/DX2 analytically ! ! A63 A(17,20,18) 46.5059 calculate D2E/DX2 analytically ! ! A64 A(17,20,21) 83.0143 calculate D2E/DX2 analytically ! ! A65 A(18,20,21) 124.6291 calculate D2E/DX2 analytically ! ! A66 A(6,22,14) 120.1377 calculate D2E/DX2 analytically ! ! A67 A(6,22,16) 82.7532 calculate D2E/DX2 analytically ! ! A68 A(6,22,18) 93.8963 calculate D2E/DX2 analytically ! ! A69 A(6,22,19) 82.5955 calculate D2E/DX2 analytically ! ! A70 A(6,22,23) 116.6079 calculate D2E/DX2 analytically ! ! A71 A(14,22,16) 83.1048 calculate D2E/DX2 analytically ! ! A72 A(14,22,18) 97.9243 calculate D2E/DX2 analytically ! ! A73 A(14,22,19) 123.4568 calculate D2E/DX2 analytically ! ! A74 A(14,22,23) 119.1719 calculate D2E/DX2 analytically ! ! A75 A(16,22,19) 46.5064 calculate D2E/DX2 analytically ! ! A76 A(16,22,23) 124.6295 calculate D2E/DX2 analytically ! ! A77 A(19,22,23) 83.0125 calculate D2E/DX2 analytically ! ! A78 L(1,16,8,17,-1) 206.6867 calculate D2E/DX2 analytically ! ! A79 L(1,16,8,17,-2) 194.5082 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) -172.1491 calculate D2E/DX2 analytically ! ! D2 D(16,1,3,2) 8.3967 calculate D2E/DX2 analytically ! ! D3 D(3,1,16,17) -163.052 calculate D2E/DX2 analytically ! ! D4 D(3,1,16,18) -5.0127 calculate D2E/DX2 analytically ! ! D5 D(3,1,16,20) 105.1508 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,21) 127.1839 calculate D2E/DX2 analytically ! ! D7 D(3,1,16,22) 43.9439 calculate D2E/DX2 analytically ! ! D8 D(5,1,16,17) 17.561 calculate D2E/DX2 analytically ! ! D9 D(5,1,16,18) 175.6003 calculate D2E/DX2 analytically ! ! D10 D(5,1,16,20) -74.2362 calculate D2E/DX2 analytically ! ! D11 D(5,1,16,21) -52.2031 calculate D2E/DX2 analytically ! ! D12 D(5,1,16,22) -135.4431 calculate D2E/DX2 analytically ! ! D13 D(4,2,3,1) 172.1491 calculate D2E/DX2 analytically ! ! D14 D(18,2,3,1) -8.3965 calculate D2E/DX2 analytically ! ! D15 D(3,2,18,16) 5.0122 calculate D2E/DX2 analytically ! ! D16 D(3,2,18,19) 163.0505 calculate D2E/DX2 analytically ! ! D17 D(3,2,18,20) -43.9438 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,22) -105.1516 calculate D2E/DX2 analytically ! ! D19 D(3,2,18,23) -127.1852 calculate D2E/DX2 analytically ! ! D20 D(4,2,18,16) -175.6006 calculate D2E/DX2 analytically ! ! D21 D(4,2,18,19) -17.5623 calculate D2E/DX2 analytically ! ! D22 D(4,2,18,20) 135.4434 calculate D2E/DX2 analytically ! ! D23 D(4,2,18,22) 74.2356 calculate D2E/DX2 analytically ! ! D24 D(4,2,18,23) 52.202 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,10) 0.0038 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,11) 117.2184 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,20) -124.6367 calculate D2E/DX2 analytically ! ! D28 D(9,6,7,10) -117.2107 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,11) 0.0038 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,20) 118.1488 calculate D2E/DX2 analytically ! ! D31 D(22,6,7,10) 124.6437 calculate D2E/DX2 analytically ! ! D32 D(22,6,7,11) -118.1418 calculate D2E/DX2 analytically ! ! D33 D(22,6,7,20) 0.0032 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,16) 59.2749 calculate D2E/DX2 analytically ! ! D35 D(9,6,8,16) 177.7147 calculate D2E/DX2 analytically ! ! D36 D(22,6,8,16) -66.387 calculate D2E/DX2 analytically ! ! D37 D(7,6,22,14) 32.3745 calculate D2E/DX2 analytically ! ! D38 D(7,6,22,16) -45.2827 calculate D2E/DX2 analytically ! ! D39 D(7,6,22,18) -69.1229 calculate D2E/DX2 analytically ! ! D40 D(7,6,22,19) -92.1943 calculate D2E/DX2 analytically ! ! D41 D(7,6,22,23) -170.5224 calculate D2E/DX2 analytically ! ! D42 D(8,6,22,14) 157.248 calculate D2E/DX2 analytically ! ! D43 D(8,6,22,16) 79.5908 calculate D2E/DX2 analytically ! ! D44 D(8,6,22,18) 55.7506 calculate D2E/DX2 analytically ! ! D45 D(8,6,22,19) 32.6792 calculate D2E/DX2 analytically ! ! D46 D(8,6,22,23) -45.6489 calculate D2E/DX2 analytically ! ! D47 D(9,6,22,14) -86.9058 calculate D2E/DX2 analytically ! ! D48 D(9,6,22,16) -164.5629 calculate D2E/DX2 analytically ! ! D49 D(9,6,22,18) 171.5968 calculate D2E/DX2 analytically ! ! D50 D(9,6,22,19) 148.5254 calculate D2E/DX2 analytically ! ! D51 D(9,6,22,23) 70.1974 calculate D2E/DX2 analytically ! ! D52 D(6,7,20,12) -32.3792 calculate D2E/DX2 analytically ! ! D53 D(6,7,20,16) 69.1186 calculate D2E/DX2 analytically ! ! D54 D(6,7,20,17) 92.1889 calculate D2E/DX2 analytically ! ! D55 D(6,7,20,18) 45.2778 calculate D2E/DX2 analytically ! ! D56 D(6,7,20,21) 170.5182 calculate D2E/DX2 analytically ! ! D57 D(10,7,20,12) -157.2533 calculate D2E/DX2 analytically ! ! D58 D(10,7,20,16) -55.7555 calculate D2E/DX2 analytically ! ! D59 D(10,7,20,17) -32.6852 calculate D2E/DX2 analytically ! ! D60 D(10,7,20,18) -79.5963 calculate D2E/DX2 analytically ! ! D61 D(10,7,20,21) 45.6441 calculate D2E/DX2 analytically ! ! D62 D(11,7,20,12) 86.9006 calculate D2E/DX2 analytically ! ! D63 D(11,7,20,16) -171.6016 calculate D2E/DX2 analytically ! ! D64 D(11,7,20,17) -148.5312 calculate D2E/DX2 analytically ! ! D65 D(11,7,20,18) 164.5577 calculate D2E/DX2 analytically ! ! D66 D(11,7,20,21) -70.2019 calculate D2E/DX2 analytically ! ! D67 D(6,8,16,17) -115.3146 calculate D2E/DX2 analytically ! ! D68 D(6,8,16,18) 103.9674 calculate D2E/DX2 analytically ! ! D69 D(6,8,16,20) -24.7144 calculate D2E/DX2 analytically ! ! D70 D(6,8,16,21) -39.8753 calculate D2E/DX2 analytically ! ! D71 D(6,8,16,22) 43.5066 calculate D2E/DX2 analytically ! ! D72 D(13,12,14,15) 0.0004 calculate D2E/DX2 analytically ! ! D73 D(13,12,14,22) -165.6483 calculate D2E/DX2 analytically ! ! D74 D(20,12,14,15) 165.6494 calculate D2E/DX2 analytically ! ! D75 D(20,12,14,22) 0.0008 calculate D2E/DX2 analytically ! ! D76 D(13,12,20,7) -160.0175 calculate D2E/DX2 analytically ! ! D77 D(13,12,20,16) 100.7674 calculate D2E/DX2 analytically ! ! D78 D(13,12,20,17) 98.1542 calculate D2E/DX2 analytically ! ! D79 D(13,12,20,18) 122.5214 calculate D2E/DX2 analytically ! ! D80 D(13,12,20,21) -3.4963 calculate D2E/DX2 analytically ! ! D81 D(14,12,20,7) 34.4108 calculate D2E/DX2 analytically ! ! D82 D(14,12,20,16) -64.8043 calculate D2E/DX2 analytically ! ! D83 D(14,12,20,17) -67.4175 calculate D2E/DX2 analytically ! ! D84 D(14,12,20,18) -43.0503 calculate D2E/DX2 analytically ! ! D85 D(14,12,20,21) -169.068 calculate D2E/DX2 analytically ! ! D86 D(12,14,22,6) -34.4104 calculate D2E/DX2 analytically ! ! D87 D(12,14,22,16) 43.0491 calculate D2E/DX2 analytically ! ! D88 D(12,14,22,18) 64.8046 calculate D2E/DX2 analytically ! ! D89 D(12,14,22,19) 67.4204 calculate D2E/DX2 analytically ! ! D90 D(12,14,22,23) 169.0679 calculate D2E/DX2 analytically ! ! D91 D(15,14,22,6) 160.0184 calculate D2E/DX2 analytically ! ! D92 D(15,14,22,16) -122.5222 calculate D2E/DX2 analytically ! ! D93 D(15,14,22,18) -100.7666 calculate D2E/DX2 analytically ! ! D94 D(15,14,22,19) -98.1509 calculate D2E/DX2 analytically ! ! D95 D(15,14,22,23) 3.4966 calculate D2E/DX2 analytically ! ! D96 D(1,16,18,2) 0.0003 calculate D2E/DX2 analytically ! ! D97 D(1,16,18,19) -156.2218 calculate D2E/DX2 analytically ! ! D98 D(1,16,18,23) 99.498 calculate D2E/DX2 analytically ! ! D99 D(8,16,18,2) -151.5523 calculate D2E/DX2 analytically ! ! D100 D(8,16,18,19) 52.2256 calculate D2E/DX2 analytically ! ! D101 D(8,16,18,23) -52.0546 calculate D2E/DX2 analytically ! ! D102 D(17,16,18,2) 156.2238 calculate D2E/DX2 analytically ! ! D103 D(17,16,18,19) 0.0017 calculate D2E/DX2 analytically ! ! D104 D(17,16,18,23) -104.2786 calculate D2E/DX2 analytically ! ! D105 D(21,16,18,2) -99.4924 calculate D2E/DX2 analytically ! ! D106 D(21,16,18,19) 104.2855 calculate D2E/DX2 analytically ! ! D107 D(21,16,18,23) 0.0053 calculate D2E/DX2 analytically ! ! D108 D(1,16,20,7) -175.5896 calculate D2E/DX2 analytically ! ! D109 D(1,16,20,12) -54.4204 calculate D2E/DX2 analytically ! ! D110 D(8,16,20,7) -22.3319 calculate D2E/DX2 analytically ! ! D111 D(8,16,20,12) 98.8373 calculate D2E/DX2 analytically ! ! D112 D(22,16,20,7) -64.939 calculate D2E/DX2 analytically ! ! D113 D(22,16,20,12) 56.2302 calculate D2E/DX2 analytically ! ! D114 D(1,16,22,6) 149.5117 calculate D2E/DX2 analytically ! ! D115 D(1,16,22,14) 27.8309 calculate D2E/DX2 analytically ! ! D116 D(1,16,22,19) -123.8382 calculate D2E/DX2 analytically ! ! D117 D(1,16,22,23) -93.0447 calculate D2E/DX2 analytically ! ! D118 D(8,16,22,6) -28.1449 calculate D2E/DX2 analytically ! ! D119 D(8,16,22,14) -149.8258 calculate D2E/DX2 analytically ! ! D120 D(8,16,22,19) 58.5052 calculate D2E/DX2 analytically ! ! D121 D(8,16,22,23) 89.2986 calculate D2E/DX2 analytically ! ! D122 D(17,16,22,6) -2.6799 calculate D2E/DX2 analytically ! ! D123 D(17,16,22,14) -124.3607 calculate D2E/DX2 analytically ! ! D124 D(17,16,22,19) 83.9702 calculate D2E/DX2 analytically ! ! D125 D(17,16,22,23) 114.7637 calculate D2E/DX2 analytically ! ! D126 D(20,16,22,6) 65.6505 calculate D2E/DX2 analytically ! ! D127 D(20,16,22,14) -56.0304 calculate D2E/DX2 analytically ! ! D128 D(20,16,22,19) 152.3006 calculate D2E/DX2 analytically ! ! D129 D(20,16,22,23) -176.906 calculate D2E/DX2 analytically ! ! D130 D(21,16,22,6) 66.6995 calculate D2E/DX2 analytically ! ! D131 D(21,16,22,14) -54.9814 calculate D2E/DX2 analytically ! ! D132 D(21,16,22,19) 153.3496 calculate D2E/DX2 analytically ! ! D133 D(21,16,22,23) -175.857 calculate D2E/DX2 analytically ! ! D134 D(2,18,20,7) -149.5137 calculate D2E/DX2 analytically ! ! D135 D(2,18,20,12) -27.8336 calculate D2E/DX2 analytically ! ! D136 D(2,18,20,17) 123.8402 calculate D2E/DX2 analytically ! ! D137 D(2,18,20,21) 93.0412 calculate D2E/DX2 analytically ! ! D138 D(19,18,20,7) 2.6781 calculate D2E/DX2 analytically ! ! D139 D(19,18,20,12) 124.3582 calculate D2E/DX2 analytically ! ! D140 D(19,18,20,17) -83.9681 calculate D2E/DX2 analytically ! ! D141 D(19,18,20,21) -114.767 calculate D2E/DX2 analytically ! ! D142 D(22,18,20,7) -65.6484 calculate D2E/DX2 analytically ! ! D143 D(22,18,20,12) 56.0317 calculate D2E/DX2 analytically ! ! D144 D(22,18,20,17) -152.2945 calculate D2E/DX2 analytically ! ! D145 D(22,18,20,21) 176.9065 calculate D2E/DX2 analytically ! ! D146 D(23,18,20,7) -66.6974 calculate D2E/DX2 analytically ! ! D147 D(23,18,20,12) 54.9827 calculate D2E/DX2 analytically ! ! D148 D(23,18,20,17) -153.3436 calculate D2E/DX2 analytically ! ! D149 D(23,18,20,21) 175.8575 calculate D2E/DX2 analytically ! ! D150 D(2,18,22,6) 175.5861 calculate D2E/DX2 analytically ! ! D151 D(2,18,22,14) 54.4164 calculate D2E/DX2 analytically ! ! D152 D(20,18,22,6) 64.9392 calculate D2E/DX2 analytically ! ! D153 D(20,18,22,14) -56.2305 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 1.784553 -0.471981 2.806275 2 6 0 1.918654 1.814461 2.932472 3 8 0 1.365620 0.665194 3.495407 4 8 0 1.595676 2.911471 3.267865 5 8 0 1.333774 -1.553993 3.021400 6 6 0 5.675060 1.265487 2.218274 7 6 0 5.583852 -0.289654 2.132524 8 1 0 5.560453 1.716290 1.241716 9 1 0 6.662862 1.538218 2.574706 10 1 0 5.423833 -0.614302 1.113202 11 1 0 6.530805 -0.713051 2.450638 12 6 0 4.233792 -0.244513 4.241233 13 1 0 3.737855 -0.788137 5.021044 14 6 0 4.315449 1.147174 4.318001 15 1 0 3.881277 1.656138 5.155877 16 6 0 2.828446 -0.017614 1.859421 17 1 0 3.117757 -0.631453 1.038511 18 6 0 2.908543 1.348140 1.934800 19 1 0 3.272669 2.010392 1.184312 20 6 0 4.517234 -0.859641 3.049498 21 1 0 4.287951 -1.902186 2.930930 22 6 0 4.676320 1.851962 3.199071 23 1 0 4.570916 2.920799 3.196980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293846 0.000000 3 O 1.394122 1.394116 0.000000 4 O 3.420013 1.191735 2.269463 0.000000 5 O 1.191735 3.420012 2.269469 4.479923 0.000000 6 C 4.301230 3.862905 4.534611 4.522420 5.238439 7 C 3.862882 4.301266 4.534608 5.238487 4.522369 8 H 4.636140 4.016341 4.876531 4.610119 5.632659 9 H 5.281328 4.765692 5.447077 5.295533 6.177418 10 H 4.016355 4.636260 4.876587 5.632799 4.610079 11 H 4.765659 5.281328 5.447040 6.177420 5.295479 12 C 2.847740 3.363346 3.100038 4.226977 3.407762 13 H 2.969940 3.800677 3.172891 4.620570 3.219428 14 C 3.363393 2.847734 3.100074 3.407741 4.227040 15 H 3.800760 2.969930 3.172958 3.219382 4.620683 16 C 1.480774 2.309904 2.298377 3.476057 2.438176 17 H 2.219876 3.317745 3.284451 4.454106 2.822326 18 C 2.309905 1.480772 2.298374 2.438173 3.476058 19 H 3.317745 2.219866 3.284442 2.822311 4.454105 20 C 2.770737 3.730568 3.529395 4.775403 3.258425 21 H 2.885832 4.407611 3.930660 5.525682 2.976002 22 C 3.730592 2.770776 3.529443 3.258475 4.775428 23 H 4.407656 2.885904 3.930743 2.976099 5.525730 6 7 8 9 10 6 C 0.000000 7 C 1.560171 0.000000 8 H 1.081676 2.194971 0.000000 9 H 1.084980 2.168157 1.738930 0.000000 10 H 2.194972 1.081674 2.338127 2.881758 0.000000 11 H 2.168157 1.084980 2.881800 2.258549 1.738929 12 C 2.906840 2.504267 3.821240 3.443229 3.367123 13 H 3.978147 3.464063 4.886444 4.466785 4.259573 14 C 2.504275 2.906825 3.367114 2.949973 3.821262 15 H 3.464070 3.978132 4.259566 3.796520 4.886471 16 C 3.142981 2.782239 3.294214 4.199404 2.765667 17 H 3.395588 2.719433 3.394106 4.431156 2.307349 18 C 2.782230 3.143046 2.765597 3.813204 3.294371 19 H 2.719456 3.395716 2.307325 3.694530 3.394345 20 C 2.558840 1.517696 3.315388 3.252519 2.152058 21 H 3.530737 2.217447 4.191190 4.195650 2.500602 22 C 1.517695 2.558839 2.152054 2.105854 3.315431 23 H 2.217444 3.530739 2.500616 2.583601 4.191245 11 12 13 14 15 11 H 0.000000 12 C 2.949920 0.000000 13 H 3.796472 1.072187 0.000000 14 C 3.443150 1.396192 2.138531 0.000000 15 H 4.466697 2.138531 2.452189 1.072188 0.000000 16 C 3.813218 2.774799 3.378844 3.100407 3.844024 17 H 3.694544 3.413603 4.033563 3.918295 4.771660 18 C 4.199450 3.100397 3.844000 2.774783 3.378818 19 H 4.431272 3.918306 4.771653 3.413582 4.033513 20 C 2.105847 1.370750 2.121212 2.382672 3.342218 21 H 2.583626 2.113695 2.431519 3.350122 4.216330 22 C 3.252470 2.382675 3.342219 1.370751 2.121209 23 H 4.195600 3.350122 4.216327 2.113693 2.431512 16 17 18 19 20 16 C 0.000000 17 H 1.065079 0.000000 18 C 1.370175 2.183093 0.000000 19 H 2.183098 2.650397 1.065081 0.000000 20 C 2.230985 2.460624 2.950379 3.642108 0.000000 21 H 2.613407 2.562296 3.668741 4.403378 1.074024 22 C 2.950358 3.642045 2.230976 2.460607 2.720381 23 H 3.668724 4.403312 2.613396 2.562248 3.783697 21 22 23 21 H 0.000000 22 C 3.783696 0.000000 23 H 4.838599 1.074024 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 -1.455800 -1.146937 -0.221741 2 6 0 -1.455828 1.146909 -0.221730 3 8 0 -2.002667 -0.000020 0.351927 4 8 0 -1.868857 2.239942 0.012621 5 8 0 -1.868802 -2.239981 0.012600 6 6 0 2.377785 0.780068 -0.523173 7 6 0 2.377798 -0.780104 -0.523096 8 1 0 2.340768 1.168994 -1.531830 9 1 0 3.307932 1.129286 -0.087221 10 1 0 2.340854 -1.169132 -1.531715 11 1 0 3.307922 -1.129263 -0.087048 12 6 0 0.817343 -0.698051 1.433840 13 1 0 0.273044 -1.226023 2.191844 14 6 0 0.817363 0.698141 1.433805 15 1 0 0.273084 1.226166 2.191787 16 6 0 -0.345329 -0.685082 -1.085592 17 1 0 0.058828 -1.325181 -1.834807 18 6 0 -0.345351 0.685093 -1.085588 19 1 0 0.058763 1.325216 -1.834809 20 6 0 1.253911 -1.360178 0.315826 21 1 0 1.093196 -2.419286 0.238447 22 6 0 1.253935 1.360204 0.315755 23 1 0 1.093245 2.419313 0.238332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366221 0.8949702 0.6725055 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6803151486 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Endo\Endo_TS_HF_3_21G_opt_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368229 A.U. after 1 cycles Convg = 0.1526D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 3.03D-03 1.96D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.68D-11 2.28D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.17D-13 1.00D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.43D-14 3.59D-08. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-01 9.30D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.77D-02 5.41D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.19D-04 4.00D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.11D-06 3.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.40D-08 2.75D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.53D-10 3.31D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.08D-12 2.35D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-14 1.41D-08. Inverted reduced A of dimension 472 with in-core refinement. Isotropic polarizability for W= 0.000000 94.95 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22312 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50187 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94032 -0.88085 -0.85108 -0.83643 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57134 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45949 -0.43659 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27711 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32821 0.32987 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38871 0.41148 0.41332 0.42257 0.45864 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68662 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87236 0.92484 0.93679 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00622 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09029 1.10978 1.13459 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17332 1.20258 1.23271 Alpha virt. eigenvalues -- 1.27395 1.27413 1.27708 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41431 1.45458 1.49113 1.52615 Alpha virt. eigenvalues -- 1.59567 1.62064 1.69681 1.73427 1.77575 Alpha virt. eigenvalues -- 1.83151 1.87392 1.91083 1.91430 1.94419 Alpha virt. eigenvalues -- 1.94515 1.99510 2.03817 2.04682 2.09434 Alpha virt. eigenvalues -- 2.14131 2.16332 2.42470 2.46501 2.52187 Alpha virt. eigenvalues -- 2.61843 3.24363 3.57054 3.76553 3.94608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384228 -0.082752 0.189929 -0.001264 0.576628 -0.000004 2 C -0.082752 4.384231 0.189930 0.576629 -0.001265 0.000390 3 O 0.189929 0.189930 8.630481 -0.045231 -0.045230 -0.000012 4 O -0.001264 0.576629 -0.045231 8.142073 -0.000001 0.000014 5 O 0.576628 -0.001265 -0.045230 -0.000001 8.142075 0.000000 6 C -0.000004 0.000390 -0.000012 0.000014 0.000000 5.441409 7 C 0.000390 -0.000004 -0.000012 0.000000 0.000014 0.231153 8 H 0.000000 0.000055 0.000000 0.000001 0.000000 0.387064 9 H 0.000002 -0.000021 0.000000 0.000000 0.000000 0.396793 10 H 0.000055 0.000000 0.000000 0.000000 0.000001 -0.037066 11 H -0.000021 0.000002 0.000000 0.000000 0.000000 -0.042565 12 C -0.021878 0.002642 0.002774 0.000119 -0.001948 0.010143 13 H 0.000659 0.000058 -0.000208 0.000000 0.000295 0.000025 14 C 0.002643 -0.021878 0.002773 -0.001948 0.000119 -0.103342 15 H 0.000058 0.000660 -0.000208 0.000295 0.000000 0.001771 16 C 0.140805 -0.071517 -0.106652 0.003746 -0.083328 -0.005437 17 H -0.022230 0.002092 0.001387 -0.000002 -0.000965 -0.000225 18 C -0.071517 0.140801 -0.106653 -0.083328 0.003747 -0.031937 19 H 0.002091 -0.022230 0.001387 -0.000965 -0.000002 -0.001202 20 C -0.016328 0.001843 -0.000999 0.000004 -0.001872 -0.062007 21 H 0.001455 -0.000045 0.000036 0.000000 0.002107 0.002133 22 C 0.001843 -0.016327 -0.000999 -0.001871 0.000004 0.266990 23 H -0.000045 0.001455 0.000036 0.002106 0.000000 -0.031458 7 8 9 10 11 12 1 C 0.000390 0.000000 0.000002 0.000055 -0.000021 -0.021878 2 C -0.000004 0.000055 -0.000021 0.000000 0.000002 0.002642 3 O -0.000012 0.000000 0.000000 0.000000 0.000000 0.002774 4 O 0.000000 0.000001 0.000000 0.000000 0.000000 0.000119 5 O 0.000014 0.000000 0.000000 0.000001 0.000000 -0.001948 6 C 0.231153 0.387064 0.396793 -0.037066 -0.042565 0.010143 7 C 5.441408 -0.037067 -0.042564 0.387064 0.396793 -0.103347 8 H -0.037067 0.495922 -0.026087 -0.004337 0.002063 -0.000346 9 H -0.042564 -0.026087 0.473362 0.002062 -0.005572 0.000042 10 H 0.387064 -0.004337 0.002062 0.495917 -0.026086 0.003981 11 H 0.396793 0.002063 -0.005572 -0.026086 0.473365 -0.001002 12 C -0.103347 -0.000346 0.000042 0.003981 -0.001002 5.308966 13 H 0.001771 0.000001 -0.000005 -0.000021 -0.000041 0.401367 14 C 0.010143 0.003981 -0.001002 -0.000346 0.000042 0.407288 15 H 0.000025 -0.000021 -0.000041 0.000001 -0.000005 -0.032207 16 C -0.031936 0.001097 0.000032 -0.003352 0.001583 -0.016645 17 H -0.001202 -0.000145 0.000008 0.002415 0.000019 0.000214 18 C -0.005435 -0.003353 0.001583 0.001097 0.000032 -0.030407 19 H -0.000225 0.002415 0.000019 -0.000145 0.000008 0.000050 20 C 0.266991 0.002997 0.003450 -0.046018 -0.051854 0.439874 21 H -0.031457 -0.000045 -0.000017 -0.000993 -0.001020 -0.037540 22 C -0.062008 -0.046019 -0.051852 0.002997 0.003450 -0.108417 23 H 0.002133 -0.000993 -0.001020 -0.000045 -0.000017 0.003348 13 14 15 16 17 18 1 C 0.000659 0.002643 0.000058 0.140805 -0.022230 -0.071517 2 C 0.000058 -0.021878 0.000660 -0.071517 0.002092 0.140801 3 O -0.000208 0.002773 -0.000208 -0.106652 0.001387 -0.106653 4 O 0.000000 -0.001948 0.000295 0.003746 -0.000002 -0.083328 5 O 0.000295 0.000119 0.000000 -0.083328 -0.000965 0.003747 6 C 0.000025 -0.103342 0.001771 -0.005437 -0.000225 -0.031937 7 C 0.001771 0.010143 0.000025 -0.031936 -0.001202 -0.005435 8 H 0.000001 0.003981 -0.000021 0.001097 -0.000145 -0.003353 9 H -0.000005 -0.001002 -0.000041 0.000032 0.000008 0.001583 10 H -0.000021 -0.000346 0.000001 -0.003352 0.002415 0.001097 11 H -0.000041 0.000042 -0.000005 0.001583 0.000019 0.000032 12 C 0.401367 0.407288 -0.032207 -0.016645 0.000214 -0.030407 13 H 0.395685 -0.032207 -0.001394 0.000985 -0.000006 -0.000164 14 C -0.032207 5.308967 0.401367 -0.030406 0.000050 -0.016646 15 H -0.001394 0.401367 0.395685 -0.000164 0.000000 0.000985 16 C 0.000985 -0.030406 -0.000164 6.011319 0.388045 0.177629 17 H -0.000006 0.000050 0.000000 0.388045 0.374428 -0.024389 18 C -0.000164 -0.016646 0.000985 0.177629 -0.024389 6.011324 19 H 0.000000 0.000214 -0.000006 -0.024389 -0.000081 0.388044 20 C -0.035671 -0.108418 0.002503 0.047421 -0.009062 -0.020853 21 H -0.001859 0.003348 -0.000031 -0.011959 -0.000102 0.000593 22 C 0.002503 0.439873 -0.035672 -0.020854 0.000754 0.047422 23 H -0.000031 -0.037540 -0.001859 0.000593 -0.000007 -0.011958 19 20 21 22 23 1 C 0.002091 -0.016328 0.001455 0.001843 -0.000045 2 C -0.022230 0.001843 -0.000045 -0.016327 0.001455 3 O 0.001387 -0.000999 0.000036 -0.000999 0.000036 4 O -0.000965 0.000004 0.000000 -0.001871 0.002106 5 O -0.000002 -0.001872 0.002107 0.000004 0.000000 6 C -0.001202 -0.062007 0.002133 0.266990 -0.031458 7 C -0.000225 0.266991 -0.031457 -0.062008 0.002133 8 H 0.002415 0.002997 -0.000045 -0.046019 -0.000993 9 H 0.000019 0.003450 -0.000017 -0.051852 -0.001020 10 H -0.000145 -0.046018 -0.000993 0.002997 -0.000045 11 H 0.000008 -0.051854 -0.001020 0.003450 -0.000017 12 C 0.000050 0.439874 -0.037540 -0.108417 0.003348 13 H 0.000000 -0.035671 -0.001859 0.002503 -0.000031 14 C 0.000214 -0.108418 0.003348 0.439873 -0.037540 15 H -0.000006 0.002503 -0.000031 -0.035672 -0.001859 16 C -0.024389 0.047421 -0.011959 -0.020854 0.000593 17 H -0.000081 -0.009062 -0.000102 0.000754 -0.000007 18 C 0.388044 -0.020853 0.000593 0.047422 -0.011958 19 H 0.374428 0.000754 -0.000007 -0.009062 -0.000102 20 C 0.000754 5.483380 0.395520 -0.041159 0.000054 21 H -0.000007 0.395520 0.412475 0.000054 0.000001 22 C -0.009062 -0.041159 0.000054 5.483373 0.395522 23 H -0.000102 0.000054 0.000001 0.395522 0.412477 Mulliken atomic charges: 1 1 C 0.915253 2 C 0.915253 3 O -0.712530 4 O -0.590377 5 O -0.590379 6 C -0.422630 7 C -0.422630 8 H 0.222817 9 H 0.250826 10 H 0.222819 11 H 0.250826 12 C -0.227072 13 H 0.268257 14 C -0.227074 15 H 0.268257 16 C -0.366619 17 H 0.289007 18 C -0.366618 19 H 0.289008 20 C -0.250552 21 H 0.267352 22 C -0.250546 23 H 0.267350 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.915253 2 C 0.915253 3 O -0.712530 4 O -0.590377 5 O -0.590379 6 C 0.051014 7 C 0.051015 12 C 0.041185 14 C 0.041183 16 C -0.077612 18 C -0.077610 20 C 0.016801 22 C 0.016804 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.195210 2 C 1.195194 3 O -0.864705 4 O -0.769303 5 O -0.769308 6 C 0.079819 7 C 0.079822 8 H -0.005784 9 H -0.002768 10 H -0.005783 11 H -0.002770 12 C -0.135091 13 H 0.078240 14 C -0.135095 15 H 0.078239 16 C -0.115524 17 H 0.073787 18 C -0.115500 19 H 0.073785 20 C -0.004755 21 H 0.038526 22 C -0.004760 23 H 0.038524 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.195210 2 C 1.195194 3 O -0.864705 4 O -0.769303 5 O -0.769308 6 C 0.071267 7 C 0.071269 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.056851 13 H 0.000000 14 C -0.056856 15 H 0.000000 16 C -0.041737 17 H 0.000000 18 C -0.041715 19 H 0.000000 20 C 0.033771 21 H 0.000000 22 C 0.033764 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1863.6106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3206 Y= 0.0001 Z= -2.2654 Tot= 6.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1150 YY= -85.0860 ZZ= -71.4836 XY= 0.0000 XZ= 0.4993 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5535 YY= -4.5244 ZZ= 9.0779 XY= 0.0000 XZ= 0.4993 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1272 YYY= 0.0012 ZZZ= 0.4077 XYY= 31.8132 XXY= -0.0007 XXZ= -12.6543 XZZ= -9.4478 YZZ= 0.0001 YYZ= -2.8851 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7320 YYYY= -860.8841 ZZZZ= -368.3729 XXXY= 0.0020 XXXZ= 4.7157 YYYX= -0.0007 YYYZ= -0.0007 ZZZX= -24.6949 ZZZY= 0.0003 XXYY= -394.5577 XXZZ= -276.8413 YYZZ= -179.7764 XXYZ= -0.0006 YYXZ= -2.3085 ZZXY= -0.0007 N-N= 8.246803151486D+02 E-N=-3.066512255187D+03 KE= 6.044487510278D+02 Exact polarizability: 93.871 0.000 108.792 -0.028 0.000 82.188 Approx polarizability: 81.086 0.000 119.004 0.670 0.000 88.445 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 --- -643.5294 -0.3008 -0.0007 -0.0006 -0.0005 0.2580 Low frequencies --- 0.3195 64.9780 142.0381 ****** 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 -- -643.5294 64.9780 142.0381 Red. masses -- 7.6025 4.1867 7.2204 Frc consts -- 1.8550 0.0104 0.0858 IR Inten -- 36.5228 2.2395 0.6307 Raman Activ -- 83.7084 0.7504 2.3549 Depolar (P) -- 0.5921 0.7500 0.7500 Depolar (U) -- 0.7438 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 -0.02 -0.09 0.12 0.08 0.03 2 6 0.02 0.01 0.00 -0.02 -0.02 0.09 -0.12 0.08 -0.03 3 8 0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.03 0.00 4 8 -0.02 0.00 0.00 -0.03 -0.05 0.18 -0.32 0.02 -0.15 5 8 -0.02 0.00 0.00 0.03 -0.05 -0.18 0.32 0.02 0.15 6 6 0.01 0.00 -0.01 0.00 -0.11 -0.13 0.02 -0.13 -0.03 7 6 0.01 0.00 -0.01 0.00 -0.11 0.13 -0.02 -0.13 0.03 8 1 0.12 -0.01 -0.01 -0.09 -0.28 -0.19 -0.08 -0.16 -0.03 9 1 -0.07 0.03 0.14 0.05 -0.04 -0.28 0.07 -0.14 -0.14 10 1 0.12 0.01 -0.01 0.09 -0.28 0.19 0.08 -0.16 0.03 11 1 -0.07 -0.03 0.14 -0.05 -0.04 0.28 -0.07 -0.14 0.14 12 6 -0.01 0.09 0.04 -0.06 0.15 0.05 -0.07 -0.09 -0.04 13 1 0.21 0.00 0.14 -0.11 0.26 0.09 -0.15 -0.08 -0.09 14 6 -0.01 -0.09 0.04 0.06 0.15 -0.05 0.07 -0.09 0.04 15 1 0.21 0.00 0.14 0.11 0.26 -0.09 0.15 -0.08 0.09 16 6 0.26 -0.11 0.25 0.02 0.06 -0.03 0.02 0.17 -0.04 17 1 -0.21 0.04 -0.15 0.07 0.11 -0.04 0.02 0.23 -0.08 18 6 0.26 0.11 0.25 -0.02 0.06 0.03 -0.02 0.17 0.04 19 1 -0.21 -0.04 -0.15 -0.07 0.11 0.04 -0.02 0.23 0.08 20 6 -0.25 0.10 -0.27 -0.08 0.03 0.12 -0.12 -0.06 -0.07 21 1 -0.11 0.06 -0.11 -0.16 0.04 0.19 -0.26 -0.04 -0.15 22 6 -0.25 -0.10 -0.27 0.08 0.03 -0.12 0.12 -0.06 0.07 23 1 -0.11 -0.06 -0.11 0.16 0.04 -0.19 0.26 -0.04 0.15 4 5 6 A A A Frequencies -- 152.4975 191.6979 200.5174 Red. masses -- 6.9912 14.8741 2.2415 Frc consts -- 0.0958 0.3220 0.0531 IR Inten -- 6.0882 1.0176 0.8967 Raman Activ -- 0.7454 0.2308 0.6877 Depolar (P) -- 0.2359 0.3735 0.7500 Depolar (U) -- 0.3817 0.5439 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.01 0.09 0.01 0.05 0.00 -0.03 0.00 2 6 0.11 0.01 0.01 0.09 -0.01 0.05 0.00 -0.03 0.00 3 8 0.17 0.00 0.06 0.55 0.00 0.55 0.00 -0.04 0.00 4 8 0.23 0.02 0.16 -0.24 -0.07 -0.28 -0.02 -0.04 0.01 5 8 0.23 -0.02 0.16 -0.24 0.07 -0.28 0.02 -0.04 -0.01 6 6 -0.05 0.00 0.07 -0.01 0.00 0.03 0.13 -0.02 0.13 7 6 -0.05 0.00 0.07 -0.01 0.00 0.03 -0.13 -0.02 -0.13 8 1 0.06 0.00 0.06 0.02 0.00 0.03 0.39 0.14 0.18 9 1 -0.10 0.00 0.17 -0.02 0.00 0.06 0.11 -0.25 0.37 10 1 0.06 0.00 0.06 0.02 0.00 0.03 -0.39 0.14 -0.18 11 1 -0.10 0.00 0.17 -0.02 0.00 0.06 -0.11 -0.25 -0.37 12 6 -0.25 0.00 -0.10 -0.08 0.00 -0.02 -0.01 0.08 0.01 13 1 -0.35 0.00 -0.17 -0.10 0.01 -0.04 0.01 0.10 0.03 14 6 -0.25 0.00 -0.10 -0.08 0.00 -0.02 0.01 0.08 -0.01 15 1 -0.35 0.00 -0.17 -0.10 -0.01 -0.04 -0.01 0.10 -0.03 16 6 -0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 -0.01 0.01 17 1 -0.06 -0.01 -0.17 -0.08 0.01 -0.10 -0.01 -0.02 0.01 18 6 -0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 -0.01 -0.01 19 1 -0.06 0.01 -0.17 -0.08 -0.01 -0.10 0.01 -0.02 -0.01 20 6 -0.14 0.01 -0.06 -0.03 0.00 0.00 -0.09 0.05 -0.01 21 1 -0.16 0.01 -0.09 0.00 -0.01 0.00 -0.12 0.05 0.03 22 6 -0.14 -0.01 -0.06 -0.03 0.00 0.00 0.09 0.05 0.01 23 1 -0.16 -0.01 -0.09 0.00 0.01 0.00 0.12 0.05 -0.03 7 8 9 A A A Frequencies -- 260.6975 262.9716 405.2060 Red. masses -- 3.6172 3.9815 3.3763 Frc consts -- 0.1448 0.1622 0.3266 IR Inten -- 1.0017 4.2630 0.7863 Raman Activ -- 1.6009 4.9919 12.0008 Depolar (P) -- 0.7500 0.6498 0.4775 Depolar (U) -- 0.8571 0.7877 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 2 6 -0.04 0.05 0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 3 8 0.00 0.04 0.00 -0.06 0.00 0.02 0.05 0.00 -0.02 4 8 -0.06 0.04 0.03 -0.10 -0.02 0.07 -0.03 -0.02 0.05 5 8 0.06 0.04 -0.03 -0.10 0.02 0.07 -0.03 0.02 0.05 6 6 0.00 -0.08 0.06 0.23 0.00 0.09 0.03 0.01 0.11 7 6 0.00 -0.08 -0.06 0.23 0.00 0.09 0.03 -0.01 0.11 8 1 0.25 -0.01 0.07 0.40 0.00 0.08 0.22 0.01 0.10 9 1 -0.11 -0.11 0.32 0.14 0.01 0.26 -0.06 -0.01 0.30 10 1 -0.25 -0.01 -0.07 0.39 0.00 0.08 0.22 -0.01 0.10 11 1 0.11 -0.11 -0.33 0.15 -0.01 0.26 -0.06 0.01 0.30 12 6 0.11 -0.01 0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 13 1 0.20 -0.01 0.15 -0.18 0.00 -0.24 0.34 0.01 0.21 14 6 -0.11 -0.01 -0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 15 1 -0.20 -0.01 -0.15 -0.18 0.00 -0.24 0.34 -0.01 0.21 16 6 -0.03 0.07 -0.05 -0.04 -0.01 0.02 -0.09 -0.01 -0.16 17 1 0.03 0.08 -0.02 -0.08 0.00 -0.01 -0.11 0.00 -0.18 18 6 0.03 0.07 0.05 -0.04 0.01 0.03 -0.09 0.01 -0.16 19 1 -0.03 0.08 0.02 -0.08 0.00 -0.01 -0.11 0.00 -0.18 20 6 0.19 -0.09 0.16 0.08 0.00 -0.10 -0.10 0.02 -0.05 21 1 0.22 -0.10 0.23 0.11 0.00 -0.12 -0.17 0.03 -0.09 22 6 -0.19 -0.09 -0.16 0.08 0.00 -0.10 -0.10 -0.02 -0.05 23 1 -0.22 -0.10 -0.23 0.11 0.00 -0.12 -0.17 -0.03 -0.09 10 11 12 A A A Frequencies -- 438.4203 492.1740 594.3350 Red. masses -- 9.3393 6.0672 5.4987 Frc consts -- 1.0577 0.8659 1.1444 IR Inten -- 13.0786 1.9509 1.4410 Raman Activ -- 1.2373 9.6674 2.2532 Depolar (P) -- 0.7460 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.09 0.12 0.07 0.16 -0.02 0.05 0.03 2 6 -0.08 0.02 0.09 -0.12 0.07 -0.16 0.02 0.05 -0.03 3 8 -0.21 0.00 0.24 0.00 0.06 0.00 0.00 0.06 0.00 4 8 0.25 0.22 -0.25 -0.03 0.04 0.14 -0.08 0.00 0.06 5 8 0.25 -0.22 -0.25 0.03 0.04 -0.14 0.08 0.00 -0.06 6 6 0.05 0.00 0.06 -0.03 -0.07 0.02 0.16 0.20 -0.10 7 6 0.05 0.00 0.06 0.03 -0.07 -0.02 -0.16 0.20 0.10 8 1 0.20 0.00 0.06 -0.05 -0.06 0.03 0.20 0.15 -0.13 9 1 -0.02 0.00 0.21 -0.03 -0.07 0.01 0.18 0.13 -0.08 10 1 0.20 0.00 0.06 0.05 -0.06 -0.03 -0.20 0.15 0.13 11 1 -0.02 0.00 0.21 0.03 -0.07 -0.01 -0.18 0.13 0.08 12 6 0.06 0.00 -0.02 0.07 -0.01 0.00 -0.06 -0.18 0.18 13 1 0.09 0.01 0.01 0.15 -0.06 0.02 0.00 -0.04 0.31 14 6 0.06 0.00 -0.02 -0.07 -0.01 0.00 0.06 -0.18 -0.18 15 1 0.09 -0.01 0.01 -0.15 -0.06 -0.02 0.00 -0.04 -0.31 16 6 -0.18 0.03 0.09 0.22 -0.04 0.30 -0.05 -0.06 0.05 17 1 -0.27 -0.01 0.07 0.19 -0.20 0.41 -0.09 -0.16 0.11 18 6 -0.18 -0.03 0.09 -0.22 -0.04 -0.30 0.05 -0.06 -0.05 19 1 -0.27 0.01 0.07 -0.19 -0.20 -0.41 0.09 -0.16 -0.11 20 6 -0.04 0.00 -0.07 0.00 -0.01 -0.05 -0.11 -0.06 0.12 21 1 -0.12 0.02 -0.12 0.00 -0.02 0.00 0.08 -0.08 -0.07 22 6 -0.04 0.00 -0.07 0.00 -0.01 0.05 0.11 -0.06 -0.12 23 1 -0.12 -0.02 -0.12 0.00 -0.02 0.00 -0.08 -0.08 0.07 13 14 15 A A A Frequencies -- 618.4513 636.1750 649.6058 Red. masses -- 2.7263 5.6511 4.4132 Frc consts -- 0.6144 1.3475 1.0972 IR Inten -- 0.1340 0.0795 5.3505 Raman Activ -- 3.7691 13.8065 2.0714 Depolar (P) -- 0.7500 0.2680 0.7500 Depolar (U) -- 0.8571 0.4227 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 -0.04 -0.05 -0.04 0.15 -0.09 -0.04 2 6 -0.02 -0.03 0.04 -0.04 0.05 -0.04 -0.15 -0.09 0.04 3 8 0.00 -0.04 0.00 0.03 0.00 0.01 0.00 -0.10 0.00 4 8 0.04 0.01 -0.04 0.00 0.07 0.01 0.13 0.04 -0.08 5 8 -0.04 0.01 0.04 0.00 -0.07 0.01 -0.13 0.04 0.08 6 6 0.04 -0.01 -0.02 0.16 -0.06 -0.12 0.04 0.05 -0.02 7 6 -0.04 -0.01 0.02 0.16 0.06 -0.12 -0.04 0.05 0.02 8 1 -0.14 -0.05 -0.02 -0.09 0.02 -0.08 0.19 0.07 -0.02 9 1 0.13 -0.02 -0.21 0.15 0.11 -0.22 -0.02 0.02 0.14 10 1 0.14 -0.05 0.02 -0.09 -0.02 -0.08 -0.19 0.07 0.02 11 1 -0.13 -0.02 0.21 0.15 -0.11 -0.22 0.02 0.02 -0.14 12 6 0.20 -0.02 0.10 -0.12 0.03 0.20 -0.12 -0.06 0.02 13 1 0.48 -0.07 0.27 -0.04 -0.20 0.09 -0.25 0.02 -0.02 14 6 -0.20 -0.02 -0.10 -0.12 -0.03 0.20 0.12 -0.06 -0.02 15 1 -0.48 -0.07 -0.27 -0.04 0.20 0.09 0.25 0.02 0.02 16 6 0.05 0.04 -0.03 -0.06 -0.02 -0.06 0.19 0.12 0.01 17 1 0.05 0.14 -0.11 -0.14 0.01 -0.14 0.38 0.28 -0.03 18 6 -0.05 0.04 0.03 -0.06 0.02 -0.06 -0.19 0.12 -0.01 19 1 -0.05 0.14 0.11 -0.14 -0.01 -0.14 -0.38 0.28 0.03 20 6 -0.10 0.03 -0.06 0.03 0.29 0.02 0.01 -0.04 0.08 21 1 -0.03 0.02 -0.02 0.17 0.27 0.05 0.02 -0.03 -0.03 22 6 0.10 0.03 0.06 0.03 -0.29 0.02 -0.01 -0.04 -0.08 23 1 0.03 0.02 0.02 0.17 -0.27 0.05 -0.02 -0.03 0.03 16 17 18 A A A Frequencies -- 684.5930 799.7521 816.0236 Red. masses -- 10.3717 8.4728 3.2277 Frc consts -- 2.8639 3.1929 1.2664 IR Inten -- 2.7263 15.0998 59.4244 Raman Activ -- 11.0795 0.5319 2.4674 Depolar (P) -- 0.1366 0.7500 0.3549 Depolar (U) -- 0.2404 0.8571 0.5239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.35 -0.07 0.17 0.04 -0.26 0.18 -0.04 0.20 2 6 -0.04 0.35 -0.07 -0.17 0.04 0.26 0.18 0.04 0.20 3 8 0.23 0.00 -0.11 0.00 0.03 0.00 -0.05 0.00 -0.13 4 8 -0.10 0.39 0.07 -0.08 0.22 0.01 -0.05 0.01 -0.05 5 8 -0.10 -0.39 0.07 0.08 0.22 -0.01 -0.05 -0.01 -0.05 6 6 -0.04 0.02 0.03 0.00 0.00 0.02 -0.02 -0.03 0.01 7 6 -0.04 -0.02 0.03 0.00 0.00 -0.02 -0.02 0.03 0.01 8 1 -0.01 -0.02 0.01 -0.05 0.02 0.02 0.02 -0.01 0.02 9 1 -0.01 -0.02 0.00 0.03 0.00 -0.03 -0.03 -0.03 0.04 10 1 -0.01 0.02 0.01 0.05 0.02 -0.02 0.02 0.01 0.02 11 1 -0.01 0.02 0.00 -0.03 0.00 0.03 -0.03 0.03 0.04 12 6 0.02 0.00 -0.06 -0.01 0.03 -0.02 -0.04 0.01 -0.01 13 1 0.05 0.07 0.01 -0.03 0.03 -0.04 0.22 -0.04 0.14 14 6 0.02 0.00 -0.06 0.01 0.03 0.02 -0.04 -0.01 -0.01 15 1 0.05 -0.07 0.01 0.03 0.03 0.04 0.22 0.04 0.14 16 6 0.00 -0.05 0.05 0.13 -0.36 -0.14 -0.04 -0.01 -0.04 17 1 0.21 0.22 -0.07 0.04 -0.31 -0.24 -0.42 0.03 -0.29 18 6 0.00 0.05 0.05 -0.13 -0.36 0.14 -0.04 0.01 -0.04 19 1 0.21 -0.22 -0.07 -0.04 -0.31 0.24 -0.42 -0.03 -0.29 20 6 0.02 -0.11 0.01 -0.02 0.00 -0.02 0.01 0.00 0.00 21 1 0.11 -0.14 0.11 0.07 -0.02 0.09 0.22 -0.05 0.12 22 6 0.02 0.11 0.01 0.02 0.00 0.02 0.01 0.00 0.00 23 1 0.11 0.14 0.11 -0.07 -0.02 -0.09 0.22 0.05 0.12 19 20 21 A A A Frequencies -- 832.0421 844.5764 862.1378 Red. masses -- 1.4309 7.7664 3.5175 Frc consts -- 0.5836 3.2640 1.5404 IR Inten -- 20.7534 0.2420 2.7138 Raman Activ -- 8.0263 13.4927 19.8586 Depolar (P) -- 0.2255 0.7500 0.0035 Depolar (U) -- 0.3680 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.06 0.34 -0.04 0.32 0.00 0.00 0.00 2 6 -0.06 -0.02 -0.06 -0.34 -0.04 -0.32 0.00 0.00 0.00 3 8 0.00 0.00 0.05 0.00 -0.01 0.00 -0.01 0.00 0.00 4 8 0.03 -0.01 0.01 0.08 0.04 0.09 0.00 0.00 0.00 5 8 0.03 0.01 0.01 -0.08 0.04 -0.09 0.00 0.00 0.00 6 6 0.00 -0.02 0.01 0.03 0.00 0.00 0.15 0.20 -0.10 7 6 0.00 0.02 0.01 -0.03 0.00 0.00 0.15 -0.20 -0.10 8 1 0.00 -0.04 0.00 -0.04 -0.02 -0.01 0.02 0.16 -0.11 9 1 0.00 0.00 -0.01 0.07 -0.01 -0.08 0.18 0.21 -0.16 10 1 0.00 0.04 0.00 0.04 -0.02 0.01 0.02 -0.16 -0.11 11 1 0.00 0.00 -0.01 -0.07 -0.01 0.08 0.18 -0.21 -0.16 12 6 -0.05 0.02 -0.03 0.00 0.02 -0.02 -0.04 0.00 0.07 13 1 0.35 -0.02 0.22 0.04 0.00 0.00 -0.08 0.09 0.11 14 6 -0.05 -0.02 -0.03 0.00 0.02 0.02 -0.04 0.00 0.07 15 1 0.35 0.02 0.22 -0.04 0.00 0.00 -0.08 -0.09 0.11 16 6 0.02 -0.03 -0.01 -0.15 -0.02 -0.19 0.00 -0.02 -0.01 17 1 -0.16 -0.01 -0.12 -0.33 -0.05 -0.27 -0.23 0.03 -0.18 18 6 0.02 0.03 -0.01 0.15 -0.02 0.19 0.00 0.02 -0.01 19 1 -0.16 0.01 -0.12 0.33 -0.05 0.27 -0.23 -0.03 -0.18 20 6 0.01 -0.05 0.01 -0.01 0.01 -0.01 -0.08 -0.16 0.06 21 1 0.41 -0.13 0.29 0.00 0.01 -0.01 -0.31 -0.14 0.13 22 6 0.01 0.05 0.01 0.01 0.01 0.01 -0.08 0.16 0.06 23 1 0.41 0.13 0.29 0.00 0.01 0.01 -0.31 0.14 0.13 22 23 24 A A A Frequencies -- 886.8714 932.1237 952.8884 Red. masses -- 1.2232 7.9006 1.7324 Frc consts -- 0.5668 4.0444 0.9268 IR Inten -- 24.0883 1.4352 7.0775 Raman Activ -- 5.7818 5.1564 3.1711 Depolar (P) -- 0.6537 0.6498 0.7500 Depolar (U) -- 0.7906 0.7878 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.07 -0.09 0.01 0.00 0.01 2 6 -0.01 0.00 -0.01 -0.01 -0.07 -0.09 -0.01 0.00 -0.01 3 8 0.00 0.00 0.00 0.31 0.00 -0.26 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.07 -0.09 -0.03 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.07 0.09 -0.03 0.00 0.00 0.00 6 6 0.02 -0.03 0.08 0.01 0.00 -0.01 -0.13 0.00 0.03 7 6 0.02 0.03 0.08 0.01 0.00 -0.01 0.13 0.00 -0.03 8 1 -0.35 -0.33 -0.02 0.09 0.07 0.01 0.02 0.08 0.06 9 1 0.10 0.24 -0.31 -0.02 -0.04 0.09 -0.21 0.04 0.18 10 1 -0.35 0.33 -0.02 0.09 -0.07 0.01 -0.02 0.08 -0.06 11 1 0.10 -0.24 -0.31 -0.02 0.04 0.09 0.21 0.04 -0.18 12 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 0.11 13 1 -0.11 0.06 -0.07 0.01 -0.01 0.00 -0.19 0.10 0.05 14 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.11 15 1 -0.11 -0.06 -0.07 0.01 0.01 0.00 0.19 0.10 -0.05 16 6 0.00 -0.01 0.00 -0.30 0.02 0.28 -0.01 -0.02 -0.01 17 1 -0.21 0.03 -0.15 -0.38 0.18 0.13 -0.02 -0.02 -0.02 18 6 0.00 0.01 0.00 -0.30 -0.02 0.28 0.01 -0.02 0.01 19 1 -0.21 -0.03 -0.15 -0.38 -0.18 0.13 0.02 -0.02 0.02 20 6 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.03 0.02 0.02 21 1 -0.04 0.00 -0.08 0.05 -0.01 0.03 -0.48 0.11 -0.29 22 6 0.01 0.01 -0.01 0.01 0.00 0.00 0.03 0.02 -0.02 23 1 -0.04 0.00 -0.08 0.05 0.01 0.03 0.48 0.11 0.29 25 26 27 A A A Frequencies -- 960.9829 962.0077 1014.0209 Red. masses -- 2.3716 1.2659 7.5567 Frc consts -- 1.2904 0.6902 4.5780 IR Inten -- 0.6070 69.5017 95.5941 Raman Activ -- 3.0541 10.5354 0.2220 Depolar (P) -- 0.7500 0.4152 0.7500 Depolar (U) -- 0.8571 0.5868 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.02 0.00 0.03 -0.01 -0.12 0.03 2 6 0.01 0.00 -0.02 0.02 0.00 0.03 0.01 -0.12 -0.03 3 8 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.54 0.00 4 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 0.03 5 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 -0.03 6 6 -0.08 0.05 0.09 0.05 0.00 0.01 0.00 -0.01 -0.01 7 6 0.08 0.05 -0.09 0.05 0.00 0.01 0.00 -0.01 0.01 8 1 -0.27 0.21 0.16 -0.09 -0.17 -0.05 0.06 -0.02 -0.02 9 1 -0.07 0.17 0.00 0.03 0.20 -0.12 -0.01 -0.04 0.04 10 1 0.27 0.21 -0.16 -0.09 0.17 -0.05 -0.06 -0.02 0.02 11 1 0.07 0.17 0.00 0.03 -0.20 -0.12 0.01 -0.04 -0.04 12 6 -0.04 0.07 -0.01 -0.04 -0.01 -0.03 -0.02 -0.01 0.01 13 1 0.12 0.20 0.21 0.32 -0.06 0.19 -0.02 -0.02 0.01 14 6 0.04 0.07 0.01 -0.04 0.01 -0.03 0.02 -0.01 -0.01 15 1 -0.12 0.20 -0.21 0.32 0.06 0.19 0.02 -0.02 -0.01 16 6 0.02 0.01 0.00 -0.03 0.02 0.00 0.15 -0.05 -0.12 17 1 -0.04 0.06 -0.08 0.37 -0.08 0.32 0.26 0.27 -0.34 18 6 -0.02 0.01 0.00 -0.03 -0.02 0.00 -0.15 -0.05 0.12 19 1 0.04 0.06 0.08 0.37 0.08 0.32 -0.26 0.27 0.34 20 6 -0.10 -0.16 0.01 -0.05 0.00 -0.01 0.01 0.03 0.00 21 1 0.09 -0.22 0.31 -0.04 0.00 -0.02 0.05 0.03 -0.03 22 6 0.10 -0.16 -0.01 -0.05 0.00 -0.01 -0.01 0.03 0.00 23 1 -0.09 -0.22 -0.31 -0.04 0.00 -0.02 -0.05 0.03 0.03 28 29 30 A A A Frequencies -- 1072.5409 1073.5312 1105.5275 Red. masses -- 2.8705 1.5566 2.1434 Frc consts -- 1.9455 1.0570 1.5435 IR Inten -- 9.6739 16.0460 30.9843 Raman Activ -- 8.8596 8.9931 0.0222 Depolar (P) -- 0.2970 0.7500 0.7500 Depolar (U) -- 0.4580 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.05 0.03 0.04 -0.04 0.03 0.04 2 6 0.00 0.00 0.01 0.05 0.03 -0.04 0.04 0.03 -0.04 3 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.03 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.18 0.05 -0.05 -0.03 -0.02 0.06 0.04 -0.07 7 6 -0.04 -0.18 0.05 0.05 -0.03 0.02 -0.06 0.04 0.07 8 1 -0.19 0.24 0.08 0.15 -0.03 -0.03 0.10 0.06 -0.07 9 1 -0.05 0.25 0.03 -0.10 -0.06 0.12 0.01 0.06 0.03 10 1 -0.19 -0.24 0.08 -0.15 -0.03 0.03 -0.10 0.06 0.07 11 1 -0.05 -0.25 0.03 0.10 -0.06 -0.12 -0.01 0.06 -0.03 12 6 0.05 0.12 -0.10 -0.05 -0.03 0.03 0.13 0.05 -0.04 13 1 0.04 0.13 -0.13 0.07 -0.03 0.12 -0.32 0.11 -0.32 14 6 0.05 -0.12 -0.10 0.05 -0.03 -0.03 -0.13 0.05 0.04 15 1 0.04 -0.13 -0.13 -0.07 -0.03 -0.12 0.32 0.11 0.32 16 6 -0.01 -0.01 -0.01 0.07 -0.01 0.01 0.07 -0.02 0.00 17 1 0.02 -0.08 0.07 -0.38 0.15 -0.39 -0.22 0.14 -0.30 18 6 -0.01 0.01 -0.01 -0.07 -0.01 -0.01 -0.07 -0.02 0.00 19 1 0.02 0.08 0.07 0.38 0.15 0.39 0.22 0.14 0.30 20 6 0.01 0.14 0.02 -0.01 0.06 -0.02 0.01 -0.11 0.00 21 1 0.04 0.11 0.44 0.28 0.01 0.09 -0.21 -0.07 -0.07 22 6 0.01 -0.14 0.02 0.01 0.06 0.02 -0.01 -0.11 0.00 23 1 0.04 -0.11 0.44 -0.28 0.01 -0.09 0.21 -0.07 0.07 31 32 33 A A A Frequencies -- 1119.9408 1148.3875 1164.4321 Red. masses -- 1.3557 1.5188 1.4038 Frc consts -- 1.0019 1.1801 1.1214 IR Inten -- 5.4754 0.3543 18.3370 Raman Activ -- 1.4165 0.9226 18.1403 Depolar (P) -- 0.1765 0.7500 0.3008 Depolar (U) -- 0.3000 0.8571 0.4625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.02 0.02 0.02 0.05 -0.02 -0.03 2 6 0.00 0.00 0.02 0.02 0.02 -0.02 0.05 0.02 -0.03 3 8 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.05 0.00 0.04 4 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 5 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 6 6 0.02 -0.05 -0.02 -0.02 0.02 -0.10 0.02 -0.03 -0.02 7 6 0.02 0.05 -0.02 0.02 0.02 0.10 0.02 0.03 -0.02 8 1 0.08 -0.12 -0.05 0.25 0.07 -0.08 0.04 -0.07 -0.03 9 1 -0.02 0.03 0.01 -0.14 -0.03 0.20 -0.02 0.05 0.01 10 1 0.08 0.12 -0.05 -0.25 0.07 0.08 0.04 0.07 -0.03 11 1 -0.02 -0.03 0.01 0.14 -0.03 -0.20 -0.02 -0.05 0.01 12 6 0.05 0.01 0.03 -0.03 0.03 -0.08 0.02 0.02 -0.01 13 1 -0.33 0.14 -0.15 0.45 -0.07 0.18 -0.09 0.10 -0.04 14 6 0.05 -0.01 0.03 0.03 0.03 0.08 0.02 -0.02 -0.01 15 1 -0.33 -0.14 -0.15 -0.45 -0.07 -0.18 -0.09 -0.10 -0.04 16 6 -0.02 -0.04 -0.02 0.01 -0.02 -0.03 -0.03 0.07 0.02 17 1 0.04 -0.27 0.21 0.17 0.01 0.04 0.25 0.54 -0.22 18 6 -0.02 0.04 -0.02 -0.01 -0.02 0.03 -0.03 -0.07 0.02 19 1 0.04 0.27 0.21 -0.17 0.01 -0.04 0.25 -0.54 -0.22 20 6 -0.07 -0.02 -0.02 0.00 -0.04 0.00 -0.05 0.01 0.01 21 1 0.30 -0.11 0.29 -0.24 0.01 -0.13 0.09 -0.03 0.20 22 6 -0.07 0.02 -0.02 0.00 -0.04 0.00 -0.05 -0.01 0.01 23 1 0.30 0.11 0.29 0.24 0.01 0.13 0.09 0.03 0.20 34 35 36 A A A Frequencies -- 1167.2139 1181.8258 1186.0016 Red. masses -- 2.4004 1.8477 1.6200 Frc consts -- 1.9268 1.5205 1.3425 IR Inten -- 64.6852 1.5871 1.9308 Raman Activ -- 0.9656 9.7980 1.3207 Depolar (P) -- 0.7500 0.3941 0.7500 Depolar (U) -- 0.8571 0.5654 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.09 0.12 -0.01 0.01 0.00 -0.01 0.01 0.00 2 6 0.10 0.09 -0.12 -0.01 -0.01 0.00 0.01 0.01 0.00 3 8 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 4 8 -0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 5 8 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.02 -0.01 0.05 0.03 -0.11 -0.03 0.07 0.00 0.08 7 6 -0.02 -0.01 -0.05 0.03 0.11 -0.03 -0.07 0.00 -0.08 8 1 -0.14 -0.04 0.04 0.07 -0.08 -0.02 -0.23 -0.11 0.04 9 1 0.07 0.01 -0.08 0.09 -0.25 -0.04 0.16 0.09 -0.21 10 1 0.14 -0.04 -0.04 0.07 0.08 -0.02 0.23 -0.11 -0.04 11 1 -0.07 0.01 0.08 0.09 0.25 -0.04 -0.16 0.09 0.21 12 6 0.00 -0.02 0.03 0.00 0.11 -0.07 -0.06 0.01 -0.02 13 1 -0.11 -0.01 -0.04 0.08 0.37 0.15 0.23 -0.03 0.16 14 6 0.00 -0.02 -0.03 0.00 -0.11 -0.07 0.06 0.01 0.02 15 1 0.11 -0.01 0.04 0.08 -0.37 0.15 -0.23 -0.03 -0.16 16 6 0.05 -0.05 -0.12 0.01 -0.01 0.00 0.04 -0.01 0.02 17 1 0.60 0.14 0.02 -0.09 -0.10 0.01 -0.20 0.08 -0.19 18 6 -0.05 -0.05 0.12 0.01 0.01 0.00 -0.04 -0.01 -0.02 19 1 -0.60 0.14 -0.02 -0.09 0.10 0.01 0.20 0.07 0.19 20 6 0.01 0.03 0.01 -0.01 0.01 0.08 0.09 -0.01 0.05 21 1 0.06 0.02 0.05 -0.42 0.07 0.11 -0.32 0.08 -0.24 22 6 -0.01 0.03 -0.01 -0.01 -0.01 0.08 -0.09 -0.01 -0.05 23 1 -0.06 0.02 -0.05 -0.42 -0.07 0.11 0.32 0.08 0.24 37 38 39 A A A Frequencies -- 1301.8207 1310.5183 1324.9096 Red. masses -- 1.2276 2.4312 1.4240 Frc consts -- 1.2257 2.4602 1.4728 IR Inten -- 1.7916 235.1239 84.2507 Raman Activ -- 12.0449 49.6314 2.6789 Depolar (P) -- 0.7500 0.2579 0.2462 Depolar (U) -- 0.8571 0.4100 0.3952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 -0.07 -0.12 -0.08 0.04 0.08 2 6 0.00 0.00 0.00 0.14 0.07 -0.12 -0.08 -0.04 0.08 3 8 0.00 0.00 0.00 -0.09 0.00 0.08 0.05 0.00 -0.05 4 8 0.00 0.00 0.00 -0.02 -0.03 0.02 0.01 0.01 -0.01 5 8 0.00 0.00 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 6 6 0.01 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 7 6 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 8 1 0.02 -0.03 -0.02 -0.11 0.19 0.08 -0.14 0.25 0.10 9 1 0.03 -0.09 0.00 0.05 -0.05 -0.04 0.02 0.02 -0.03 10 1 -0.02 -0.03 0.02 -0.11 -0.19 0.08 -0.14 -0.25 0.10 11 1 -0.03 -0.09 0.00 0.05 0.05 -0.04 0.02 -0.02 -0.03 12 6 -0.01 0.04 0.03 -0.02 0.04 0.02 0.00 0.02 0.01 13 1 -0.07 0.35 0.21 -0.06 0.37 0.22 -0.09 0.38 0.20 14 6 0.01 0.04 -0.03 -0.02 -0.04 0.02 0.00 -0.02 0.01 15 1 0.07 0.35 -0.21 -0.06 -0.37 0.22 -0.09 -0.38 0.20 16 6 -0.01 0.00 0.00 -0.07 -0.05 0.03 0.02 0.02 -0.03 17 1 0.05 -0.01 0.03 -0.02 -0.18 0.16 0.14 0.14 -0.06 18 6 0.01 0.00 0.00 -0.07 0.05 0.03 0.02 -0.02 -0.03 19 1 -0.05 -0.01 -0.03 -0.02 0.18 0.16 0.14 -0.14 -0.06 20 6 0.03 -0.04 -0.06 0.02 -0.01 -0.03 -0.01 0.00 -0.01 21 1 0.29 -0.06 -0.46 0.18 -0.02 -0.31 0.26 -0.02 -0.29 22 6 -0.03 -0.04 0.06 0.02 0.01 -0.03 -0.01 0.00 -0.01 23 1 -0.29 -0.06 0.46 0.18 0.02 -0.31 0.26 0.02 -0.29 40 41 42 A A A Frequencies -- 1381.9517 1411.6087 1430.0357 Red. masses -- 1.1093 1.7969 1.0827 Frc consts -- 1.2482 2.1096 1.3045 IR Inten -- 4.0231 17.9485 1.2361 Raman Activ -- 10.0150 39.6973 5.5584 Depolar (P) -- 0.6897 0.2820 0.7500 Depolar (U) -- 0.8164 0.4400 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 6 6 -0.02 0.00 -0.04 0.05 -0.09 -0.02 -0.03 0.00 -0.04 7 6 -0.02 0.00 -0.04 0.05 0.09 -0.02 0.03 0.00 0.04 8 1 0.18 -0.22 -0.13 -0.26 0.44 0.19 -0.14 0.45 0.13 9 1 -0.30 0.43 0.23 -0.12 0.25 0.09 0.18 -0.45 -0.12 10 1 0.18 0.22 -0.13 -0.26 -0.44 0.19 0.13 0.45 -0.13 11 1 -0.30 -0.43 0.23 -0.12 -0.25 0.09 -0.18 -0.45 0.12 12 6 -0.01 0.01 0.00 0.04 -0.07 -0.07 -0.01 0.00 0.01 13 1 -0.02 0.16 0.09 0.05 -0.13 -0.10 0.00 -0.03 -0.01 14 6 -0.01 -0.01 0.00 0.04 0.07 -0.07 0.01 0.00 -0.01 15 1 -0.02 -0.16 0.09 0.05 0.13 -0.10 0.00 -0.03 0.01 16 6 0.02 0.01 0.01 0.02 0.03 0.02 0.00 -0.01 0.01 17 1 -0.09 -0.04 -0.01 -0.18 -0.10 0.02 0.00 0.06 -0.04 18 6 0.02 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.01 -0.01 19 1 -0.09 0.04 -0.01 -0.18 0.10 0.02 0.00 0.06 0.04 20 6 0.03 0.01 0.03 -0.08 0.00 0.07 0.02 0.00 0.02 21 1 0.01 0.03 -0.14 0.02 0.00 -0.04 -0.03 0.01 0.01 22 6 0.03 -0.01 0.03 -0.08 0.00 0.07 -0.02 0.00 -0.02 23 1 0.01 -0.03 -0.14 0.02 0.00 -0.04 0.03 0.01 -0.01 43 44 45 A A A Frequencies -- 1456.9881 1517.2769 1533.1930 Red. masses -- 1.6117 1.3734 1.4124 Frc consts -- 2.0158 1.8629 1.9561 IR Inten -- 0.0003 5.6822 2.7770 Raman Activ -- 0.5615 0.2047 0.5700 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 -0.07 0.09 0.05 -0.04 0.01 0.03 7 6 0.01 0.01 -0.01 0.07 0.09 -0.05 0.04 0.01 -0.03 8 1 0.03 -0.08 -0.03 0.21 -0.40 -0.15 0.03 -0.07 0.00 9 1 -0.02 0.03 0.01 0.20 -0.41 -0.14 0.03 -0.06 -0.05 10 1 -0.03 -0.08 0.03 -0.21 -0.40 0.15 -0.03 -0.07 0.00 11 1 0.02 0.03 -0.01 -0.20 -0.41 0.14 -0.03 -0.06 0.05 12 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.06 0.01 13 1 0.01 -0.02 -0.01 -0.02 0.11 0.04 0.09 -0.42 -0.26 14 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.06 -0.01 15 1 -0.01 -0.02 0.01 0.02 0.11 -0.04 -0.09 -0.42 0.26 16 6 -0.10 -0.07 0.10 0.01 0.00 -0.01 0.01 0.00 -0.01 17 1 0.26 0.58 -0.24 -0.01 -0.02 0.01 -0.02 -0.02 0.00 18 6 0.10 -0.07 -0.10 -0.01 0.00 0.01 -0.01 0.00 0.01 19 1 -0.26 0.58 0.24 0.01 -0.02 -0.01 0.02 -0.02 0.00 20 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 -0.02 0.08 21 1 0.02 0.00 0.00 -0.09 -0.02 0.11 0.25 -0.03 -0.39 22 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.07 -0.02 -0.08 23 1 -0.02 0.00 0.00 0.09 -0.02 -0.11 -0.25 -0.03 0.39 46 47 48 A A A Frequencies -- 1549.1797 1606.6250 1653.2211 Red. masses -- 2.4010 1.7331 1.1183 Frc consts -- 3.3951 2.6358 1.8009 IR Inten -- 40.8338 5.1476 7.5786 Raman Activ -- 84.5623 2.3575 19.2122 Depolar (P) -- 0.3087 0.7365 0.7500 Depolar (U) -- 0.4717 0.8483 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.07 0.01 0.01 0.03 -0.01 -0.03 -0.04 0.03 7 6 0.00 -0.07 0.01 0.01 -0.03 -0.01 0.03 -0.04 -0.03 8 1 0.08 -0.24 -0.11 0.09 -0.15 -0.09 0.44 0.21 0.08 9 1 0.17 -0.31 -0.07 0.07 -0.11 -0.02 0.10 0.24 -0.42 10 1 0.08 0.24 -0.11 0.09 0.15 -0.09 -0.44 0.21 -0.08 11 1 0.17 0.31 -0.07 0.07 0.11 -0.02 -0.10 0.24 0.42 12 6 0.01 -0.08 -0.04 0.02 0.09 -0.03 0.01 -0.02 -0.03 13 1 -0.02 0.18 0.12 0.10 -0.25 -0.24 -0.01 0.10 0.03 14 6 0.01 0.08 -0.04 0.02 -0.09 -0.03 -0.01 -0.02 0.03 15 1 -0.02 -0.18 0.12 0.10 0.25 -0.24 0.01 0.10 -0.03 16 6 0.04 0.19 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 17 1 -0.32 -0.15 0.13 0.04 0.03 -0.05 0.01 0.00 0.00 18 6 0.04 -0.19 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 19 1 -0.32 0.15 0.13 0.04 -0.03 -0.05 -0.01 0.00 0.00 20 6 -0.06 0.06 0.03 -0.07 0.00 0.11 0.00 0.01 0.02 21 1 0.21 0.04 -0.07 0.28 0.00 -0.44 0.02 0.01 -0.03 22 6 -0.06 -0.06 0.03 -0.07 0.00 0.11 0.00 0.01 -0.02 23 1 0.21 -0.04 -0.07 0.28 0.00 -0.44 -0.02 0.01 0.03 49 50 51 A A A Frequencies -- 1661.4114 1685.2051 1721.6639 Red. masses -- 2.7356 1.2838 2.9329 Frc consts -- 4.4490 2.1482 5.1221 IR Inten -- 12.8194 4.9448 12.9224 Raman Activ -- 16.8111 18.4930 7.8267 Depolar (P) -- 0.5643 0.6609 0.7500 Depolar (U) -- 0.7215 0.7958 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.05 0.02 -0.04 -0.01 0.03 0.00 0.01 -0.01 7 6 -0.03 0.05 0.02 -0.04 0.01 0.03 0.00 0.01 0.01 8 1 0.26 0.24 0.10 0.47 0.15 0.05 0.27 0.00 -0.03 9 1 0.03 0.25 -0.29 0.12 0.18 -0.42 0.06 0.06 -0.17 10 1 0.26 -0.24 0.10 0.47 -0.15 0.05 -0.27 0.00 0.03 11 1 0.03 -0.25 -0.29 0.12 -0.18 -0.42 -0.06 0.06 0.17 12 6 -0.02 0.18 0.07 0.01 -0.07 -0.03 -0.08 0.11 0.17 13 1 0.05 -0.23 -0.17 -0.01 0.08 0.06 0.01 -0.46 -0.13 14 6 -0.02 -0.18 0.07 0.01 0.07 -0.03 0.08 0.11 -0.17 15 1 0.05 0.23 -0.17 -0.01 -0.08 0.06 -0.01 -0.46 0.13 16 6 0.01 0.17 -0.01 0.00 -0.05 0.01 -0.01 0.00 0.00 17 1 -0.12 -0.07 0.15 0.01 0.01 -0.05 0.03 0.00 0.02 18 6 0.01 -0.17 -0.01 0.00 0.05 0.01 0.01 0.00 0.00 19 1 -0.12 0.07 0.15 0.01 -0.01 -0.05 -0.03 0.00 -0.02 20 6 0.02 -0.07 -0.05 -0.02 0.03 0.03 0.09 -0.07 -0.16 21 1 0.00 -0.07 -0.07 0.00 0.04 0.01 -0.16 -0.09 0.20 22 6 0.02 0.07 -0.05 -0.02 -0.03 0.03 -0.09 -0.07 0.16 23 1 0.00 0.07 -0.07 0.00 -0.04 0.01 0.16 -0.09 -0.20 52 53 54 A A A Frequencies -- 1980.1314 2064.6658 3203.9826 Red. masses -- 12.7501 12.3289 1.0681 Frc consts -- 29.4544 30.9653 6.4600 IR Inten -- 655.9890 253.2798 14.9404 Raman Activ -- 21.6743 81.6311 53.2418 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2624 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.51 -0.15 0.20 0.54 -0.12 0.00 0.00 0.00 2 6 -0.24 0.51 0.15 0.20 -0.54 -0.12 0.00 0.00 0.00 3 8 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 4 8 0.14 -0.34 -0.08 -0.12 0.31 0.07 0.00 0.00 0.00 5 8 -0.14 -0.34 0.08 -0.12 -0.31 0.07 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.06 -0.19 9 1 -0.01 0.01 0.01 0.01 -0.02 0.00 0.58 0.20 0.28 10 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.06 0.19 11 1 0.01 0.01 -0.01 0.01 0.02 0.00 -0.58 0.20 -0.28 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 16 6 -0.02 -0.06 0.02 -0.04 -0.05 0.02 0.00 0.00 0.00 17 1 0.06 0.09 -0.05 0.08 0.13 -0.03 0.00 0.00 0.00 18 6 0.02 -0.06 -0.02 -0.04 0.05 0.02 0.00 0.00 0.00 19 1 -0.06 0.09 0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 20 6 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 21 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 -0.02 0.00 22 6 0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 23 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 -0.02 0.00 55 56 57 A A A Frequencies -- 3223.1084 3245.7263 3268.1030 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5140 6.7914 6.9139 IR Inten -- 28.1772 8.5005 26.9935 Raman Activ -- 207.1774 32.5657 78.9766 Depolar (P) -- 0.1380 0.7500 0.7168 Depolar (U) -- 0.2425 0.8571 0.8351 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 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 7 6 -0.04 0.02 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 8 1 -0.03 0.09 -0.26 0.03 -0.24 0.64 0.03 -0.23 0.61 9 1 0.56 0.19 0.27 0.16 0.06 0.06 0.23 0.09 0.10 10 1 -0.03 -0.09 -0.26 -0.03 -0.24 -0.64 0.03 0.23 0.61 11 1 0.56 -0.19 0.27 -0.16 0.06 -0.06 0.23 -0.09 0.10 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 58 59 60 A A A Frequencies -- 3351.6461 3355.8834 3369.9747 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1926 7.2221 7.3133 IR Inten -- 0.6015 0.6192 5.4127 Raman Activ -- 18.0619 98.1232 28.4808 Depolar (P) -- 0.7500 0.5645 0.7500 Depolar (U) -- 0.8571 0.7216 0.8571 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 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 13 1 -0.22 -0.22 0.31 0.14 0.14 -0.19 0.28 0.27 -0.40 14 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 15 1 0.22 -0.22 -0.31 0.14 -0.14 -0.19 -0.28 0.27 0.40 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 20 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.04 -0.01 21 1 0.08 0.55 0.04 -0.10 -0.64 -0.05 0.06 0.43 0.04 22 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.04 0.01 23 1 -0.08 0.54 -0.04 -0.10 0.64 -0.05 -0.06 0.43 -0.04 61 62 63 A A A Frequencies -- 3384.8340 3454.8305 3473.2012 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6700 7.8209 IR Inten -- 3.2188 0.5704 2.0917 Raman Activ -- 150.1955 43.0014 76.3394 Depolar (P) -- 0.1576 0.7500 0.1333 Depolar (U) -- 0.2722 0.8571 0.2353 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 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 -0.04 -0.04 -0.02 0.04 0.04 17 1 0.00 0.00 0.00 -0.28 0.42 0.49 0.28 -0.42 -0.49 18 6 0.00 0.00 0.00 -0.03 -0.04 0.04 -0.02 -0.04 0.04 19 1 0.00 0.00 0.00 0.28 0.42 -0.49 0.28 0.42 -0.49 20 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 22 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 0.01 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 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.412122016.537662683.60826 X 0.99983 0.00000 -0.01856 Y 0.00000 1.00000 0.00000 Z 0.01856 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03228 Rotational constants (GHZ): 1.23662 0.89497 0.67251 1 imaginary frequencies ignored. Zero-point vibrational energy 513191.3 (Joules/Mol) 122.65566 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.49 204.36 219.41 275.81 288.50 (Kelvin) 375.09 378.36 583.00 630.79 708.13 855.11 889.81 915.31 934.64 984.98 1150.66 1174.07 1197.12 1215.16 1240.42 1276.01 1341.12 1370.99 1382.64 1384.11 1458.95 1543.15 1544.57 1590.61 1611.34 1652.27 1675.36 1679.36 1700.38 1706.39 1873.03 1885.54 1906.25 1988.32 2030.99 2057.50 2096.28 2183.02 2205.92 2228.92 2311.57 2378.61 2390.40 2424.63 2477.09 2848.96 2970.59 4609.81 4637.33 4669.87 4702.07 4822.27 4828.36 4848.64 4870.02 4970.72 4997.16 Zero-point correction= 0.195464 (Hartree/Particle) Thermal correction to Energy= 0.204890 Thermal correction to Enthalpy= 0.205834 Thermal correction to Gibbs Free Energy= 0.160236 Sum of electronic and zero-point Energies= -605.414904 Sum of electronic and thermal Energies= -605.405478 Sum of electronic and thermal Enthalpies= -605.404534 Sum of electronic and thermal Free Energies= -605.450133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.571 36.965 95.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.793 31.003 24.086 Vibration 1 0.597 1.971 4.300 Vibration 2 0.616 1.911 2.776 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198106D-73 -73.703103 -169.707666 Total V=0 0.159961D+17 16.204013 37.311120 Vib (Bot) 0.210855D-87 -87.676017 -201.881489 Vib (Bot) 1 0.317613D+01 0.501898 1.155663 Vib (Bot) 2 0.143077D+01 0.155569 0.358210 Vib (Bot) 3 0.132869D+01 0.123423 0.284192 Vib (Bot) 4 0.104339D+01 0.018448 0.042478 Vib (Bot) 5 0.994207D+00 -0.002523 -0.005810 Vib (Bot) 6 0.744790D+00 -0.127966 -0.294652 Vib (Bot) 7 0.737519D+00 -0.132227 -0.304463 Vib (Bot) 8 0.438184D+00 -0.358344 -0.825117 Vib (Bot) 9 0.394800D+00 -0.403623 -0.929376 Vib (Bot) 10 0.336245D+00 -0.473344 -1.089915 Vib (Bot) 11 0.252701D+00 -0.597393 -1.375548 Vib (Bot) 12 0.236849D+00 -0.625528 -1.440332 Vib (V=0) 0.170255D+03 2.231099 5.137296 Vib (V=0) 1 0.371524D+01 0.569987 1.312444 Vib (V=0) 2 0.201562D+01 0.304408 0.700925 Vib (V=0) 3 0.191965D+01 0.283223 0.652144 Vib (V=0) 4 0.165701D+01 0.219325 0.505014 Vib (V=0) 5 0.161286D+01 0.207596 0.478006 Vib (V=0) 6 0.139706D+01 0.145214 0.334369 Vib (V=0) 7 0.139103D+01 0.143337 0.330044 Vib (V=0) 8 0.116483D+01 0.066264 0.152579 Vib (V=0) 9 0.113708D+01 0.055790 0.128461 Vib (V=0) 10 0.110255D+01 0.042396 0.097621 Vib (V=0) 11 0.106023D+01 0.025400 0.058486 Vib (V=0) 12 0.105326D+01 0.022536 0.051891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100600D+07 6.002598 13.821493 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000821 -0.000000023 0.000000291 2 6 -0.000001988 0.000002467 0.000001696 3 8 0.000002147 -0.000002570 -0.000002321 4 8 0.000001077 -0.000002693 -0.000000953 5 8 0.000000834 0.000002919 -0.000000282 6 6 0.000000543 0.000001368 -0.000002301 7 6 0.000001472 -0.000001647 -0.000000371 8 1 0.000001043 0.000000073 0.000000686 9 1 0.000000113 0.000000599 -0.000000317 10 1 0.000000198 -0.000000068 -0.000000113 11 1 0.000000142 -0.000000393 -0.000000689 12 6 0.000000597 0.000000187 -0.000000568 13 1 -0.000000022 0.000000006 0.000000189 14 6 0.000000351 -0.000000136 0.000000026 15 1 0.000000075 -0.000000084 0.000000215 16 6 -0.000002018 -0.000001015 0.000002571 17 1 -0.000000418 -0.000000684 -0.000001484 18 6 0.000000409 0.000001837 -0.000000049 19 1 0.000000418 -0.000000932 -0.000000638 20 6 -0.000001312 0.000000360 0.000002576 21 1 -0.000000473 0.000000114 -0.000000653 22 6 -0.000002133 -0.000000216 0.000003092 23 1 -0.000000233 0.000000530 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003039 RMS 0.000000451 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 --- -0.02001 0.00074 0.00310 0.00631 0.00826 Eigenvalues --- 0.00896 0.00916 0.01037 0.01047 0.01342 Eigenvalues --- 0.01411 0.01474 0.01491 0.01936 0.02140 Eigenvalues --- 0.02164 0.02277 0.02409 0.02565 0.02967 Eigenvalues --- 0.03222 0.03294 0.03667 0.03722 0.03833 Eigenvalues --- 0.03926 0.04510 0.04724 0.06271 0.06610 Eigenvalues --- 0.07976 0.08684 0.09644 0.10486 0.12845 Eigenvalues --- 0.13884 0.14666 0.16068 0.16381 0.18425 Eigenvalues --- 0.22072 0.23368 0.26783 0.27098 0.27857 Eigenvalues --- 0.28116 0.29604 0.30702 0.31393 0.32084 Eigenvalues --- 0.35532 0.35636 0.36427 0.36467 0.36953 Eigenvalues --- 0.37804 0.38010 0.39618 0.40244 0.43689 Eigenvalues --- 0.45567 1.01387 1.02574 Eigenvectors required to have negative eigenvalues: R22 R28 R23 R27 R24 1 0.34373 0.33793 0.23950 0.23834 0.23532 R29 R25 R30 D97 D102 1 0.23473 0.18249 0.17307 -0.12294 0.12283 Angle between quadratic step and forces= 82.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63451 0.00000 0.00000 -0.00001 -0.00001 2.63450 R2 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R3 2.79826 0.00000 0.00000 0.00000 0.00000 2.79825 R4 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R5 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 R6 2.79825 0.00000 0.00000 0.00000 0.00000 2.79825 R7 2.94830 0.00000 0.00000 0.00001 0.00001 2.94830 R8 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R9 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R10 2.86803 0.00000 0.00000 0.00001 0.00001 2.86804 R11 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R12 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R13 2.86803 0.00000 0.00000 0.00001 0.00001 2.86804 R14 6.22516 0.00000 0.00000 0.00016 0.00016 6.22532 R15 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R16 2.63842 0.00000 0.00000 0.00000 0.00000 2.63842 R17 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R18 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R19 2.59034 0.00000 0.00000 0.00000 0.00000 2.59034 R20 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R21 2.58926 0.00000 0.00000 0.00000 0.00000 2.58926 R22 4.21595 0.00000 0.00000 0.00000 0.00000 4.21595 R23 4.93862 0.00000 0.00000 -0.00002 -0.00002 4.93860 R24 5.57537 0.00000 0.00000 0.00003 0.00003 5.57539 R25 4.64991 0.00000 0.00000 0.00000 0.00000 4.64991 R26 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R27 5.57541 0.00000 0.00000 -0.00001 -0.00001 5.57539 R28 4.21593 0.00000 0.00000 0.00002 0.00002 4.21595 R29 4.93860 0.00000 0.00000 0.00000 0.00000 4.93860 R30 4.64987 0.00000 0.00000 0.00004 0.00004 4.64991 R31 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R32 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 A1 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A2 1.85212 0.00000 0.00000 0.00000 0.00000 1.85212 A3 2.29252 0.00000 0.00000 0.00000 0.00000 2.29252 A4 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A5 1.85213 0.00000 0.00000 0.00000 0.00000 1.85212 A6 2.29251 0.00000 0.00000 0.00000 0.00000 2.29252 A7 1.93224 0.00000 0.00000 0.00000 0.00000 1.93225 A8 1.93864 0.00000 0.00000 0.00000 0.00000 1.93864 A9 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A10 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A11 1.86324 0.00000 0.00000 0.00000 0.00000 1.86323 A12 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A13 1.86470 0.00000 0.00000 0.00000 0.00000 1.86469 A14 1.93864 0.00000 0.00000 0.00000 0.00000 1.93864 A15 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A16 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A17 1.86324 0.00000 0.00000 0.00000 0.00000 1.86323 A18 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A19 1.86469 0.00000 0.00000 0.00001 0.00001 1.86469 A20 1.26528 0.00000 0.00000 -0.00004 -0.00004 1.26525 A21 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A22 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A23 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A24 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A25 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A26 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A27 2.10306 0.00000 0.00000 0.00000 0.00000 2.10306 A28 1.88798 0.00000 0.00000 0.00000 0.00000 1.88798 A29 1.64761 0.00000 0.00000 0.00002 0.00002 1.64762 A30 1.48094 0.00000 0.00000 0.00003 0.00003 1.48096 A31 1.92371 0.00000 0.00000 -0.00002 -0.00002 1.92369 A32 1.50430 0.00000 0.00000 0.00004 0.00004 1.50434 A33 0.97301 0.00000 0.00000 -0.00003 -0.00003 0.97298 A34 1.23545 0.00000 0.00000 -0.00002 -0.00002 1.23543 A35 1.56408 0.00000 0.00000 -0.00001 -0.00001 1.56406 A36 0.69536 0.00000 0.00000 -0.00001 -0.00001 0.69535 A37 2.21554 0.00000 0.00000 0.00000 0.00000 2.21554 A38 1.31678 0.00000 0.00000 -0.00001 -0.00001 1.31677 A39 2.14724 0.00000 0.00000 0.00003 0.00003 2.14727 A40 2.29640 0.00000 0.00000 0.00000 0.00000 2.29640 A41 1.07338 0.00000 0.00000 0.00000 0.00000 1.07338 A42 1.49172 0.00000 0.00000 0.00000 0.00000 1.49172 A43 1.88798 0.00000 0.00000 0.00000 0.00000 1.88798 A44 2.10305 0.00000 0.00000 0.00001 0.00001 2.10306 A45 1.92367 0.00000 0.00000 0.00001 0.00001 1.92369 A46 1.64765 0.00000 0.00000 -0.00002 -0.00002 1.64762 A47 1.48100 0.00000 0.00000 -0.00003 -0.00003 1.48096 A48 2.21555 0.00000 0.00000 -0.00001 -0.00001 2.21554 A49 2.29639 0.00000 0.00000 0.00001 0.00001 2.29640 A50 2.14730 0.00000 0.00000 -0.00003 -0.00003 2.14727 A51 1.31675 0.00000 0.00000 0.00003 0.00003 1.31677 A52 1.07338 0.00000 0.00000 0.00000 0.00000 1.07338 A53 1.49172 0.00000 0.00000 0.00000 0.00000 1.49172 A54 2.09679 0.00000 0.00000 0.00001 0.00001 2.09679 A55 1.63880 0.00000 0.00000 0.00000 0.00000 1.63880 A56 1.44154 0.00000 0.00000 0.00001 0.00001 1.44155 A57 1.44435 0.00000 0.00000 -0.00002 -0.00002 1.44433 A58 2.03520 0.00000 0.00000 0.00000 0.00000 2.03519 A59 1.70911 0.00000 0.00000 0.00000 0.00000 1.70911 A60 2.15474 0.00000 0.00000 0.00000 0.00000 2.15474 A61 1.45043 0.00000 0.00000 0.00001 0.00001 1.45045 A62 2.07995 0.00000 0.00000 0.00000 0.00000 2.07995 A63 0.81168 0.00000 0.00000 0.00000 0.00000 0.81168 A64 1.44887 0.00000 0.00000 -0.00002 -0.00002 1.44885 A65 2.17519 0.00000 0.00000 -0.00001 -0.00001 2.17518 A66 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 A67 1.44432 0.00000 0.00000 0.00002 0.00002 1.44433 A68 1.63880 0.00000 0.00000 0.00000 0.00000 1.63880 A69 1.44156 0.00000 0.00000 -0.00002 -0.00002 1.44155 A70 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A71 1.45045 0.00000 0.00000 -0.00001 -0.00001 1.45045 A72 1.70910 0.00000 0.00000 0.00001 0.00001 1.70911 A73 2.15473 0.00000 0.00000 0.00001 0.00001 2.15474 A74 2.07994 0.00000 0.00000 0.00001 0.00001 2.07995 A75 0.81169 0.00000 0.00000 -0.00001 -0.00001 0.81168 A76 2.17519 0.00000 0.00000 -0.00001 -0.00001 2.17518 A77 1.44884 0.00000 0.00000 0.00001 0.00001 1.44885 A78 3.60736 0.00000 0.00000 0.00004 0.00004 3.60740 A79 3.39481 0.00000 0.00000 0.00000 0.00000 3.39481 D1 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-2.21979 D20 -3.06481 0.00000 0.00000 0.00001 0.00001 -3.06480 D21 -0.30652 0.00000 0.00000 0.00001 0.00001 -0.30651 D22 2.36393 0.00000 0.00000 0.00000 0.00000 2.36393 D23 1.29566 0.00000 0.00000 0.00001 0.00001 1.29567 D24 0.91110 0.00000 0.00000 0.00001 0.00001 0.91111 D25 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D26 2.04585 0.00000 0.00000 -0.00007 -0.00007 2.04578 D27 -2.17532 0.00000 0.00000 -0.00006 -0.00006 -2.17538 D28 -2.04571 0.00000 0.00000 -0.00006 -0.00006 -2.04578 D29 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D30 2.06208 0.00000 0.00000 -0.00006 -0.00006 2.06203 D31 2.17544 0.00000 0.00000 -0.00006 -0.00006 2.17538 D32 -2.06196 0.00000 0.00000 -0.00006 -0.00006 -2.06203 D33 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D34 1.03454 0.00000 0.00000 0.00000 0.00000 1.03454 D35 3.10171 0.00000 0.00000 0.00000 0.00000 3.10171 D36 -1.15867 0.00000 0.00000 0.00000 0.00000 -1.15868 D37 0.56504 0.00000 0.00000 0.00005 0.00005 0.56509 D38 -0.79033 0.00000 0.00000 0.00004 0.00004 -0.79029 D39 -1.20642 0.00000 0.00000 0.00004 0.00004 -1.20639 D40 -1.60909 0.00000 0.00000 0.00005 0.00005 -1.60905 D41 -2.97618 0.00000 0.00000 0.00005 0.00005 -2.97613 D42 2.74450 0.00000 0.00000 0.00005 0.00005 2.74455 D43 1.38912 0.00000 0.00000 0.00005 0.00005 1.38917 D44 0.97303 0.00000 0.00000 0.00004 0.00004 0.97307 D45 0.57036 0.00000 0.00000 0.00005 0.00005 0.57041 D46 -0.79672 0.00000 0.00000 0.00005 0.00005 -0.79667 D47 -1.51679 0.00000 0.00000 0.00005 0.00005 -1.51675 D48 -2.87216 0.00000 0.00000 0.00004 0.00004 -2.87212 D49 2.99493 0.00000 0.00000 0.00004 0.00004 2.99497 D50 2.59226 0.00000 0.00000 0.00005 0.00005 2.59231 D51 1.22518 0.00000 0.00000 0.00005 0.00005 1.22522 D52 -0.56512 0.00000 0.00000 0.00004 0.00004 -0.56509 D53 1.20635 0.00000 0.00000 0.00004 0.00004 1.20639 D54 1.60900 0.00000 0.00000 0.00005 0.00005 1.60905 D55 0.79025 0.00000 0.00000 0.00004 0.00004 0.79029 D56 2.97610 0.00000 0.00000 0.00003 0.00003 2.97613 D57 -2.74459 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0.00000 D76 -2.79283 0.00000 0.00000 0.00000 0.00000 -2.79284 D77 1.75872 0.00000 0.00000 -0.00001 -0.00001 1.75872 D78 1.71311 0.00000 0.00000 -0.00002 -0.00002 1.71309 D79 2.13840 0.00000 0.00000 0.00001 0.00001 2.13841 D80 -0.06102 0.00000 0.00000 0.00000 0.00000 -0.06102 D81 0.60058 0.00000 0.00000 0.00000 0.00000 0.60058 D82 -1.13105 0.00000 0.00000 0.00000 0.00000 -1.13105 D83 -1.17666 0.00000 0.00000 -0.00002 -0.00002 -1.17668 D84 -0.75137 0.00000 0.00000 0.00001 0.00001 -0.75136 D85 -2.95079 0.00000 0.00000 0.00001 0.00001 -2.95078 D86 -0.60057 0.00000 0.00000 -0.00001 -0.00001 -0.60058 D87 0.75135 0.00000 0.00000 0.00001 0.00001 0.75136 D88 1.13105 0.00000 0.00000 -0.00001 -0.00001 1.13105 D89 1.17671 0.00000 0.00000 -0.00003 -0.00003 1.17668 D90 2.95079 0.00000 0.00000 -0.00001 -0.00001 2.95078 D91 2.79285 0.00000 0.00000 -0.00001 -0.00001 2.79284 D92 -2.13841 0.00000 0.00000 0.00001 0.00001 -2.13841 D93 -1.75871 0.00000 0.00000 -0.00001 -0.00001 -1.75872 D94 -1.71306 0.00000 0.00000 -0.00003 -0.00003 -1.71309 D95 0.06103 0.00000 0.00000 -0.00001 -0.00001 0.06102 D96 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D97 -2.72658 0.00000 0.00000 -0.00002 -0.00002 -2.72660 D98 1.73657 0.00000 0.00000 -0.00005 -0.00005 1.73651 D99 -2.64509 0.00000 0.00000 0.00002 0.00002 -2.64506 D100 0.91151 0.00000 0.00000 0.00001 0.00001 0.91152 D101 -0.90852 0.00000 0.00000 -0.00002 -0.00002 -0.90855 D102 2.72662 0.00000 0.00000 -0.00002 -0.00002 2.72660 D103 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D104 -1.82000 0.00000 0.00000 -0.00007 -0.00007 -1.82007 D105 -1.73647 0.00000 0.00000 -0.00004 -0.00004 -1.73651 D106 1.82013 0.00000 0.00000 -0.00005 -0.00005 1.82007 D107 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D108 -3.06462 0.00000 0.00000 0.00003 0.00003 -3.06459 D109 -0.94982 0.00000 0.00000 0.00003 0.00003 -0.94978 D110 -0.38976 0.00000 0.00000 -0.00001 -0.00001 -0.38978 D111 1.72504 0.00000 0.00000 -0.00001 -0.00001 1.72503 D112 -1.13340 0.00000 0.00000 -0.00001 -0.00001 -1.13340 D113 0.98140 0.00000 0.00000 0.00000 0.00000 0.98140 D114 2.60947 0.00000 0.00000 0.00002 0.00002 2.60949 D115 0.48574 0.00000 0.00000 0.00003 0.00003 0.48577 D116 -2.16138 0.00000 0.00000 -0.00002 -0.00002 -2.16141 D117 -1.62394 0.00000 0.00000 0.00003 0.00003 -1.62391 D118 -0.49122 0.00000 0.00000 0.00000 0.00000 -0.49122 D119 -2.61495 0.00000 0.00000 0.00001 0.00001 -2.61494 D120 1.02111 0.00000 0.00000 -0.00004 -0.00004 1.02107 D121 1.55856 0.00000 0.00000 0.00001 0.00001 1.55857 D122 -0.04677 0.00000 0.00000 0.00001 0.00001 -0.04676 D123 -2.17050 0.00000 0.00000 0.00002 0.00002 -2.17049 D124 1.46556 0.00000 0.00000 -0.00003 -0.00003 1.46553 D125 2.00300 0.00000 0.00000 0.00002 0.00002 2.00302 D126 1.14582 0.00000 0.00000 -0.00001 -0.00001 1.14580 D127 -0.97791 0.00000 0.00000 -0.00001 -0.00001 -0.97792 D128 2.65815 0.00000 0.00000 -0.00005 -0.00005 2.65809 D129 -3.08759 0.00000 0.00000 -0.00001 -0.00001 -3.08760 D130 1.16413 0.00000 0.00000 -0.00001 -0.00001 1.16411 D131 -0.95961 0.00000 0.00000 -0.00001 -0.00001 -0.95961 D132 2.67645 0.00000 0.00000 -0.00005 -0.00005 2.67640 D133 -3.06928 0.00000 0.00000 -0.00001 -0.00001 -3.06929 D134 -2.60951 0.00000 0.00000 0.00002 0.00002 -2.60949 D135 -0.48579 0.00000 0.00000 0.00002 0.00002 -0.48577 D136 2.16142 0.00000 0.00000 -0.00001 -0.00001 2.16141 D137 1.62388 0.00000 0.00000 0.00003 0.00003 1.62391 D138 0.04674 0.00000 0.00000 0.00002 0.00002 0.04676 D139 2.17046 0.00000 0.00000 0.00003 0.00003 2.17049 D140 -1.46552 0.00000 0.00000 -0.00001 -0.00001 -1.46553 D141 -2.00306 0.00000 0.00000 0.00004 0.00004 -2.00302 D142 -1.14578 0.00000 0.00000 -0.00002 -0.00002 -1.14580 D143 0.97794 0.00000 0.00000 -0.00002 -0.00002 0.97792 D144 -2.65804 0.00000 0.00000 -0.00005 -0.00005 -2.65809 D145 3.08760 0.00000 0.00000 0.00000 0.00000 3.08760 D146 -1.16409 0.00000 0.00000 -0.00002 -0.00002 -1.16411 D147 0.95963 0.00000 0.00000 -0.00002 -0.00002 0.95961 D148 -2.67635 0.00000 0.00000 -0.00005 -0.00005 -2.67640 D149 3.06929 0.00000 0.00000 0.00000 0.00000 3.06929 D150 3.06456 0.00000 0.00000 0.00003 0.00003 3.06459 D151 0.94974 0.00000 0.00000 0.00004 0.00004 0.94978 D152 1.13340 0.00000 0.00000 0.00000 0.00000 1.13340 D153 -0.98141 0.00000 0.00000 0.00001 0.00001 -0.98140 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-2.050905D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3941 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1917 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4808 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3941 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1917 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4808 -DE/DX = 0.0 ! ! R7 R(6,7) 1.5602 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0817 -DE/DX = 0.0 ! ! R9 R(6,9) 1.085 -DE/DX = 0.0 ! ! R10 R(6,22) 1.5177 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,11) 1.085 -DE/DX = 0.0 ! ! R13 R(7,20) 1.5177 -DE/DX = 0.0 ! ! R14 R(8,16) 3.2942 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0722 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3962 -DE/DX = 0.0 ! ! R17 R(12,20) 1.3708 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0722 -DE/DX = 0.0 ! ! R19 R(14,22) 1.3708 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0651 -DE/DX = 0.0 ! ! R21 R(16,18) 1.3702 -DE/DX = 0.0 ! ! R22 R(16,20) 2.231 -DE/DX = 0.0 ! ! R23 R(16,21) 2.6134 -DE/DX = 0.0 ! ! R24 R(16,22) 2.9504 -DE/DX = 0.0 ! ! R25 R(17,20) 2.4606 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0651 -DE/DX = 0.0 ! ! R27 R(18,20) 2.9504 -DE/DX = 0.0 ! ! R28 R(18,22) 2.231 -DE/DX = 0.0 ! ! R29 R(18,23) 2.6134 -DE/DX = 0.0 ! ! R30 R(19,22) 2.4606 -DE/DX = 0.0 ! ! R31 R(20,21) 1.074 -DE/DX = 0.0 ! ! R32 R(22,23) 1.074 -DE/DX = 0.0 ! ! A1 A(3,1,5) 122.5269 -DE/DX = 0.0 ! ! A2 A(3,1,16) 106.1188 -DE/DX = 0.0 ! ! A3 A(5,1,16) 131.3515 -DE/DX = 0.0 ! ! A4 A(3,2,4) 122.5268 -DE/DX = 0.0 ! ! A5 A(3,2,18) 106.1191 -DE/DX = 0.0 ! ! A6 A(4,2,18) 131.3513 -DE/DX = 0.0 ! ! A7 A(1,3,2) 110.7093 -DE/DX = 0.0 ! ! A8 A(7,6,8) 111.076 -DE/DX = 0.0 ! ! A9 A(7,6,9) 108.7742 -DE/DX = 0.0 ! ! A10 A(7,6,22) 112.4717 -DE/DX = 0.0 ! ! A11 A(8,6,9) 106.7557 -DE/DX = 0.0 ! ! A12 A(8,6,22) 110.6505 -DE/DX = 0.0 ! ! A13 A(9,6,22) 106.8393 -DE/DX = 0.0 ! ! A14 A(6,7,10) 111.0761 -DE/DX = 0.0 ! ! A15 A(6,7,11) 108.7742 -DE/DX = 0.0 ! ! A16 A(6,7,20) 112.4718 -DE/DX = 0.0 ! ! A17 A(10,7,11) 106.7556 -DE/DX = 0.0 ! ! A18 A(10,7,20) 110.6509 -DE/DX = 0.0 ! ! A19 A(11,7,20) 106.8387 -DE/DX = 0.0 ! ! A20 A(6,8,16) 72.4954 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5017 -DE/DX = 0.0 ! ! A22 A(13,12,20) 120.0291 -DE/DX = 0.0 ! ! A23 A(14,12,20) 118.8825 -DE/DX = 0.0 ! ! A24 A(12,14,15) 119.5017 -DE/DX = 0.0 ! ! A25 A(12,14,22) 118.8827 -DE/DX = 0.0 ! ! A26 A(15,14,22) 120.0289 -DE/DX = 0.0 ! ! A27 A(1,16,17) 120.4967 -DE/DX = 0.0 ! ! A28 A(1,16,18) 108.173 -DE/DX = 0.0 ! ! A29 A(1,16,20) 94.4008 -DE/DX = 0.0 ! ! A30 A(1,16,21) 84.8513 -DE/DX = 0.0 ! ! A31 A(1,16,22) 110.2204 -DE/DX = 0.0 ! ! A32 A(8,16,17) 86.19 -DE/DX = 0.0 ! ! A33 A(8,16,18) 55.7493 -DE/DX = 0.0 ! ! A34 A(8,16,20) 70.7858 -DE/DX = 0.0 ! ! A35 A(8,16,21) 89.6151 -DE/DX = 0.0 ! ! A36 A(8,16,22) 39.8412 -DE/DX = 0.0 ! ! A37 A(17,16,18) 126.9412 -DE/DX = 0.0 ! ! A38 A(17,16,21) 75.4461 -DE/DX = 0.0 ! ! A39 A(17,16,22) 123.028 -DE/DX = 0.0 ! ! A40 A(18,16,21) 131.574 -DE/DX = 0.0 ! ! A41 A(20,16,22) 61.5004 -DE/DX = 0.0 ! ! A42 A(21,16,22) 85.4693 -DE/DX = 0.0 ! ! A43 A(2,18,16) 108.1731 -DE/DX = 0.0 ! ! A44 A(2,18,19) 120.4959 -DE/DX = 0.0 ! ! A45 A(2,18,20) 110.2183 -DE/DX = 0.0 ! ! A46 A(2,18,22) 94.4032 -DE/DX = 0.0 ! ! A47 A(2,18,23) 84.8549 -DE/DX = 0.0 ! ! A48 A(16,18,19) 126.9416 -DE/DX = 0.0 ! ! A49 A(16,18,23) 131.5736 -DE/DX = 0.0 ! ! A50 A(19,18,20) 123.0313 -DE/DX = 0.0 ! ! A51 A(19,18,23) 75.444 -DE/DX = 0.0 ! ! A52 A(20,18,22) 61.5001 -DE/DX = 0.0 ! ! A53 A(20,18,23) 85.4691 -DE/DX = 0.0 ! ! A54 A(7,20,12) 120.1371 -DE/DX = 0.0 ! ! A55 A(7,20,16) 93.8963 -DE/DX = 0.0 ! ! A56 A(7,20,17) 82.5939 -DE/DX = 0.0 ! ! A57 A(7,20,18) 82.7551 -DE/DX = 0.0 ! ! A58 A(7,20,21) 116.6081 -DE/DX = 0.0 ! ! A59 A(12,20,16) 97.9247 -DE/DX = 0.0 ! ! A60 A(12,20,17) 123.4572 -DE/DX = 0.0 ! ! A61 A(12,20,18) 83.1035 -DE/DX = 0.0 ! ! A62 A(12,20,21) 119.1722 -DE/DX = 0.0 ! ! A63 A(17,20,18) 46.5059 -DE/DX = 0.0 ! ! A64 A(17,20,21) 83.0143 -DE/DX = 0.0 ! ! A65 A(18,20,21) 124.6291 -DE/DX = 0.0 ! ! A66 A(6,22,14) 120.1377 -DE/DX = 0.0 ! ! A67 A(6,22,16) 82.7532 -DE/DX = 0.0 ! ! A68 A(6,22,18) 93.8963 -DE/DX = 0.0 ! ! A69 A(6,22,19) 82.5955 -DE/DX = 0.0 ! ! A70 A(6,22,23) 116.6079 -DE/DX = 0.0 ! ! A71 A(14,22,16) 83.1048 -DE/DX = 0.0 ! ! A72 A(14,22,18) 97.9243 -DE/DX = 0.0 ! ! A73 A(14,22,19) 123.4568 -DE/DX = 0.0 ! ! A74 A(14,22,23) 119.1719 -DE/DX = 0.0 ! ! A75 A(16,22,19) 46.5064 -DE/DX = 0.0 ! ! A76 A(16,22,23) 124.6295 -DE/DX = 0.0 ! ! A77 A(19,22,23) 83.0125 -DE/DX = 0.0 ! ! A78 L(1,16,8,17,-1) 206.6867 -DE/DX = 0.0 ! ! A79 L(1,16,8,17,-2) 194.5082 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) -172.1491 -DE/DX = 0.0 ! ! D2 D(16,1,3,2) 8.3967 -DE/DX = 0.0 ! ! D3 D(3,1,16,17) -163.052 -DE/DX = 0.0 ! ! D4 D(3,1,16,18) -5.0127 -DE/DX = 0.0 ! ! D5 D(3,1,16,20) 105.1508 -DE/DX = 0.0 ! ! D6 D(3,1,16,21) 127.1839 -DE/DX = 0.0 ! ! D7 D(3,1,16,22) 43.9439 -DE/DX = 0.0 ! ! D8 D(5,1,16,17) 17.561 -DE/DX = 0.0 ! ! D9 D(5,1,16,18) 175.6003 -DE/DX = 0.0 ! ! D10 D(5,1,16,20) -74.2362 -DE/DX = 0.0 ! ! D11 D(5,1,16,21) -52.2031 -DE/DX = 0.0 ! ! D12 D(5,1,16,22) -135.4431 -DE/DX = 0.0 ! ! D13 D(4,2,3,1) 172.1491 -DE/DX = 0.0 ! ! D14 D(18,2,3,1) -8.3965 -DE/DX = 0.0 ! ! D15 D(3,2,18,16) 5.0122 -DE/DX = 0.0 ! ! D16 D(3,2,18,19) 163.0505 -DE/DX = 0.0 ! ! D17 D(3,2,18,20) -43.9438 -DE/DX = 0.0 ! ! D18 D(3,2,18,22) -105.1516 -DE/DX = 0.0 ! ! D19 D(3,2,18,23) -127.1852 -DE/DX = 0.0 ! ! D20 D(4,2,18,16) -175.6006 -DE/DX = 0.0 ! ! D21 D(4,2,18,19) -17.5623 -DE/DX = 0.0 ! ! D22 D(4,2,18,20) 135.4434 -DE/DX = 0.0 ! ! D23 D(4,2,18,22) 74.2356 -DE/DX = 0.0 ! ! D24 D(4,2,18,23) 52.202 -DE/DX = 0.0 ! ! D25 D(8,6,7,10) 0.0038 -DE/DX = 0.0 ! ! D26 D(8,6,7,11) 117.2184 -DE/DX = 0.0 ! ! D27 D(8,6,7,20) -124.6367 -DE/DX = 0.0 ! ! D28 D(9,6,7,10) -117.2107 -DE/DX = 0.0 ! ! D29 D(9,6,7,11) 0.0038 -DE/DX = 0.0 ! ! D30 D(9,6,7,20) 118.1488 -DE/DX = 0.0 ! ! D31 D(22,6,7,10) 124.6437 -DE/DX = 0.0 ! ! D32 D(22,6,7,11) -118.1418 -DE/DX = 0.0 ! ! D33 D(22,6,7,20) 0.0032 -DE/DX = 0.0 ! ! D34 D(7,6,8,16) 59.2749 -DE/DX = 0.0 ! ! D35 D(9,6,8,16) 177.7147 -DE/DX = 0.0 ! ! D36 D(22,6,8,16) -66.387 -DE/DX = 0.0 ! ! D37 D(7,6,22,14) 32.3745 -DE/DX = 0.0 ! ! D38 D(7,6,22,16) -45.2827 -DE/DX = 0.0 ! ! D39 D(7,6,22,18) -69.1229 -DE/DX = 0.0 ! ! D40 D(7,6,22,19) -92.1943 -DE/DX = 0.0 ! ! D41 D(7,6,22,23) -170.5224 -DE/DX = 0.0 ! ! D42 D(8,6,22,14) 157.248 -DE/DX = 0.0 ! ! D43 D(8,6,22,16) 79.5908 -DE/DX = 0.0 ! ! D44 D(8,6,22,18) 55.7506 -DE/DX = 0.0 ! ! D45 D(8,6,22,19) 32.6792 -DE/DX = 0.0 ! ! D46 D(8,6,22,23) -45.6489 -DE/DX = 0.0 ! ! D47 D(9,6,22,14) -86.9058 -DE/DX = 0.0 ! ! D48 D(9,6,22,16) -164.5629 -DE/DX = 0.0 ! ! D49 D(9,6,22,18) 171.5968 -DE/DX = 0.0 ! ! D50 D(9,6,22,19) 148.5254 -DE/DX = 0.0 ! ! D51 D(9,6,22,23) 70.1974 -DE/DX = 0.0 ! ! D52 D(6,7,20,12) -32.3792 -DE/DX = 0.0 ! ! D53 D(6,7,20,16) 69.1186 -DE/DX = 0.0 ! ! D54 D(6,7,20,17) 92.1889 -DE/DX = 0.0 ! ! D55 D(6,7,20,18) 45.2778 -DE/DX = 0.0 ! ! D56 D(6,7,20,21) 170.5182 -DE/DX = 0.0 ! ! D57 D(10,7,20,12) -157.2533 -DE/DX = 0.0 ! ! D58 D(10,7,20,16) -55.7555 -DE/DX = 0.0 ! ! D59 D(10,7,20,17) -32.6852 -DE/DX = 0.0 ! ! D60 D(10,7,20,18) -79.5963 -DE/DX = 0.0 ! ! D61 D(10,7,20,21) 45.6441 -DE/DX = 0.0 ! ! D62 D(11,7,20,12) 86.9006 -DE/DX = 0.0 ! ! D63 D(11,7,20,16) -171.6016 -DE/DX = 0.0 ! ! D64 D(11,7,20,17) -148.5312 -DE/DX = 0.0 ! ! D65 D(11,7,20,18) 164.5577 -DE/DX = 0.0 ! ! D66 D(11,7,20,21) -70.2019 -DE/DX = 0.0 ! ! D67 D(6,8,16,17) -115.3146 -DE/DX = 0.0 ! ! D68 D(6,8,16,18) 103.9674 -DE/DX = 0.0 ! ! D69 D(6,8,16,20) -24.7144 -DE/DX = 0.0 ! ! D70 D(6,8,16,21) -39.8753 -DE/DX = 0.0 ! ! D71 D(6,8,16,22) 43.5066 -DE/DX = 0.0 ! ! D72 D(13,12,14,15) 0.0004 -DE/DX = 0.0 ! ! D73 D(13,12,14,22) -165.6483 -DE/DX = 0.0 ! ! D74 D(20,12,14,15) 165.6494 -DE/DX = 0.0 ! ! D75 D(20,12,14,22) 0.0008 -DE/DX = 0.0 ! ! D76 D(13,12,20,7) -160.0175 -DE/DX = 0.0 ! ! D77 D(13,12,20,16) 100.7674 -DE/DX = 0.0 ! ! D78 D(13,12,20,17) 98.1542 -DE/DX = 0.0 ! ! D79 D(13,12,20,18) 122.5214 -DE/DX = 0.0 ! ! D80 D(13,12,20,21) -3.4963 -DE/DX = 0.0 ! ! D81 D(14,12,20,7) 34.4108 -DE/DX = 0.0 ! ! D82 D(14,12,20,16) -64.8043 -DE/DX = 0.0 ! ! D83 D(14,12,20,17) -67.4175 -DE/DX = 0.0 ! ! D84 D(14,12,20,18) -43.0503 -DE/DX = 0.0 ! ! D85 D(14,12,20,21) -169.068 -DE/DX = 0.0 ! ! D86 D(12,14,22,6) -34.4104 -DE/DX = 0.0 ! ! D87 D(12,14,22,16) 43.0491 -DE/DX = 0.0 ! ! D88 D(12,14,22,18) 64.8046 -DE/DX = 0.0 ! ! D89 D(12,14,22,19) 67.4204 -DE/DX = 0.0 ! ! D90 D(12,14,22,23) 169.0679 -DE/DX = 0.0 ! ! D91 D(15,14,22,6) 160.0184 -DE/DX = 0.0 ! ! D92 D(15,14,22,16) -122.5222 -DE/DX = 0.0 ! ! D93 D(15,14,22,18) -100.7666 -DE/DX = 0.0 ! ! D94 D(15,14,22,19) -98.1509 -DE/DX = 0.0 ! ! D95 D(15,14,22,23) 3.4966 -DE/DX = 0.0 ! ! D96 D(1,16,18,2) 0.0003 -DE/DX = 0.0 ! ! D97 D(1,16,18,19) -156.2218 -DE/DX = 0.0 ! ! D98 D(1,16,18,23) 99.498 -DE/DX = 0.0 ! ! D99 D(8,16,18,2) -151.5523 -DE/DX = 0.0 ! ! D100 D(8,16,18,19) 52.2256 -DE/DX = 0.0 ! ! D101 D(8,16,18,23) -52.0546 -DE/DX = 0.0 ! ! D102 D(17,16,18,2) 156.2238 -DE/DX = 0.0 ! ! D103 D(17,16,18,19) 0.0017 -DE/DX = 0.0 ! ! D104 D(17,16,18,23) -104.2786 -DE/DX = 0.0 ! ! D105 D(21,16,18,2) -99.4924 -DE/DX = 0.0 ! ! D106 D(21,16,18,19) 104.2855 -DE/DX = 0.0 ! ! D107 D(21,16,18,23) 0.0053 -DE/DX = 0.0 ! ! D108 D(1,16,20,7) -175.5896 -DE/DX = 0.0 ! ! D109 D(1,16,20,12) -54.4204 -DE/DX = 0.0 ! ! D110 D(8,16,20,7) -22.3319 -DE/DX = 0.0 ! ! D111 D(8,16,20,12) 98.8373 -DE/DX = 0.0 ! ! D112 D(22,16,20,7) -64.939 -DE/DX = 0.0 ! ! D113 D(22,16,20,12) 56.2302 -DE/DX = 0.0 ! ! D114 D(1,16,22,6) 149.5117 -DE/DX = 0.0 ! ! D115 D(1,16,22,14) 27.8309 -DE/DX = 0.0 ! ! D116 D(1,16,22,19) -123.8382 -DE/DX = 0.0 ! ! D117 D(1,16,22,23) -93.0447 -DE/DX = 0.0 ! ! D118 D(8,16,22,6) -28.1449 -DE/DX = 0.0 ! ! D119 D(8,16,22,14) -149.8258 -DE/DX = 0.0 ! ! D120 D(8,16,22,19) 58.5052 -DE/DX = 0.0 ! ! D121 D(8,16,22,23) 89.2986 -DE/DX = 0.0 ! ! D122 D(17,16,22,6) -2.6799 -DE/DX = 0.0 ! ! D123 D(17,16,22,14) -124.3607 -DE/DX = 0.0 ! ! D124 D(17,16,22,19) 83.9702 -DE/DX = 0.0 ! ! D125 D(17,16,22,23) 114.7637 -DE/DX = 0.0 ! ! D126 D(20,16,22,6) 65.6505 -DE/DX = 0.0 ! ! D127 D(20,16,22,14) -56.0304 -DE/DX = 0.0 ! ! D128 D(20,16,22,19) 152.3006 -DE/DX = 0.0 ! ! D129 D(20,16,22,23) -176.906 -DE/DX = 0.0 ! ! D130 D(21,16,22,6) 66.6995 -DE/DX = 0.0 ! ! D131 D(21,16,22,14) -54.9814 -DE/DX = 0.0 ! ! D132 D(21,16,22,19) 153.3496 -DE/DX = 0.0 ! ! D133 D(21,16,22,23) -175.857 -DE/DX = 0.0 ! ! D134 D(2,18,20,7) -149.5137 -DE/DX = 0.0 ! ! D135 D(2,18,20,12) -27.8336 -DE/DX = 0.0 ! ! D136 D(2,18,20,17) 123.8402 -DE/DX = 0.0 ! ! D137 D(2,18,20,21) 93.0412 -DE/DX = 0.0 ! ! D138 D(19,18,20,7) 2.6781 -DE/DX = 0.0 ! ! D139 D(19,18,20,12) 124.3582 -DE/DX = 0.0 ! ! D140 D(19,18,20,17) -83.9681 -DE/DX = 0.0 ! ! D141 D(19,18,20,21) -114.767 -DE/DX = 0.0 ! ! D142 D(22,18,20,7) -65.6484 -DE/DX = 0.0 ! ! D143 D(22,18,20,12) 56.0317 -DE/DX = 0.0 ! ! D144 D(22,18,20,17) -152.2945 -DE/DX = 0.0 ! ! D145 D(22,18,20,21) 176.9065 -DE/DX = 0.0 ! ! D146 D(23,18,20,7) -66.6974 -DE/DX = 0.0 ! ! D147 D(23,18,20,12) 54.9827 -DE/DX = 0.0 ! ! D148 D(23,18,20,17) -153.3436 -DE/DX = 0.0 ! ! D149 D(23,18,20,21) 175.8575 -DE/DX = 0.0 ! ! D150 D(2,18,22,6) 175.5861 -DE/DX = 0.0 ! ! D151 D(2,18,22,14) 54.4164 -DE/DX = 0.0 ! ! D152 D(20,18,22,6) 64.9392 -DE/DX = 0.0 ! ! D153 D(20,18,22,14) -56.2305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RHF|3-21G|C10H10O3|JL5810|12-Mar-2013|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Endo TS HF 3 -21G optimisation frequency||0,1|C,1.7845531297,-0.4719811617,2.806274 6243|C,1.9186541229,1.8144614864,2.9324715561|O,1.3656195745,0.6651937 565,3.495407277|O,1.5956757657,2.9114707728,3.2678647732|O,1.333773591 3,-1.553993473,3.0214004144|C,5.6750597847,1.2654868007,2.2182735373|C ,5.5838520291,-0.2896538266,2.1325242853|H,5.5604531735,1.7162897827,1 .2417162124|H,6.6628624954,1.5382182859,2.5747059606|H,5.4238330737,-0 .6143015437,1.1132024446|H,6.5308054865,-0.7130505713,2.4506377722|C,4 .2337924476,-0.2445126252,4.241233362|H,3.7378548754,-0.7881372444,5.0 210436703|C,4.3154490611,1.1471741276,4.3180009157|H,3.8812766945,1.65 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Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 12:57:24 2013.