Entering Link 1 = C:\G09W\l1.exe PID= 5304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 06-Dec-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\MALEICENDOFREEZETS HF.chk ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,18=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; ------------------ Maleic endo freeze ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.27729 0.70423 -1.02619 C -1.30344 -1.35726 0.29699 C -1.30347 1.35726 0.2969 C 0.27731 -0.70425 -1.02619 H -0.14227 1.34892 -1.80262 H -0.14224 -1.34896 -1.8026 C -0.84606 -0.69858 1.43608 H -0.34895 -1.25432 2.24566 C -0.84607 0.69866 1.43603 H -0.34897 1.25446 2.24558 H -1.15341 2.44428 0.19163 H -1.15333 -2.44428 0.19177 C -2.40174 0.76144 -0.51581 H -2.35258 1.1443 -1.56978 H -3.37631 1.12951 -0.08819 C -2.4017 -0.76152 -0.51579 H -2.35246 -1.14441 -1.56975 H -3.37628 -1.12964 -0.08822 C 1.46695 1.13962 -0.24326 O 1.94944 2.21958 0.05785 O 2.15488 0.00001 0.21848 C 1.46697 -1.13961 -0.24326 O 1.94949 -2.21956 0.05786 The following ModRedundant input section has been read: B 1 3 D B 2 4 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1624 calc D2E/DXDY, step= 0.0026 ! ! R2 R(1,4) 1.4085 estimate D2E/DX2 ! ! R3 R(1,5) 1.0929 estimate D2E/DX2 ! ! R4 R(1,9) 2.7064 estimate D2E/DX2 ! ! R5 R(1,11) 2.5608 estimate D2E/DX2 ! ! R6 R(1,13) 2.7278 estimate D2E/DX2 ! ! R7 R(1,14) 2.7213 estimate D2E/DX2 ! ! R8 R(1,19) 1.4892 estimate D2E/DX2 ! ! R9 R(2,4) 2.1624 calc D2E/DXDY, step= 0.0026 ! ! R10 R(2,6) 2.3993 estimate D2E/DX2 ! ! R11 R(2,7) 1.393 estimate D2E/DX2 ! ! R12 R(2,12) 1.1024 estimate D2E/DX2 ! ! R13 R(2,16) 1.4905 estimate D2E/DX2 ! ! R14 R(3,5) 2.3993 estimate D2E/DX2 ! ! R15 R(3,9) 1.393 estimate D2E/DX2 ! ! R16 R(3,11) 1.1024 estimate D2E/DX2 ! ! R17 R(3,13) 1.4905 estimate D2E/DX2 ! ! R18 R(4,6) 1.0929 estimate D2E/DX2 ! ! R19 R(4,7) 2.7064 estimate D2E/DX2 ! ! R20 R(4,12) 2.5608 estimate D2E/DX2 ! ! R21 R(4,16) 2.7278 estimate D2E/DX2 ! ! R22 R(4,17) 2.7212 estimate D2E/DX2 ! ! R23 R(4,22) 1.4892 estimate D2E/DX2 ! ! R24 R(5,13) 2.6657 estimate D2E/DX2 ! ! R25 R(6,16) 2.6657 estimate D2E/DX2 ! ! R26 R(7,8) 1.1006 estimate D2E/DX2 ! ! R27 R(7,9) 1.3972 estimate D2E/DX2 ! ! R28 R(9,10) 1.1006 estimate D2E/DX2 ! ! R29 R(13,14) 1.1224 estimate D2E/DX2 ! ! R30 R(13,15) 1.1261 estimate D2E/DX2 ! ! R31 R(13,16) 1.523 estimate D2E/DX2 ! ! R32 R(16,17) 1.1224 estimate D2E/DX2 ! ! R33 R(16,18) 1.1261 estimate D2E/DX2 ! ! R34 R(19,20) 1.2206 estimate D2E/DX2 ! ! R35 R(19,21) 1.409 estimate D2E/DX2 ! ! R36 R(21,22) 1.409 estimate D2E/DX2 ! ! R37 R(22,23) 1.2206 estimate D2E/DX2 ! ! A1 A(3,1,4) 107.5783 estimate D2E/DX2 ! ! A2 A(3,1,14) 50.7217 estimate D2E/DX2 ! ! A3 A(3,1,19) 100.0211 estimate D2E/DX2 ! ! A4 A(4,1,5) 126.1481 estimate D2E/DX2 ! ! A5 A(4,1,9) 89.8825 estimate D2E/DX2 ! ! A6 A(4,1,11) 132.8045 estimate D2E/DX2 ! ! A7 A(4,1,13) 91.2026 estimate D2E/DX2 ! ! A8 A(4,1,14) 99.3072 estimate D2E/DX2 ! ! A9 A(4,1,19) 106.9986 estimate D2E/DX2 ! ! A10 A(5,1,9) 119.222 estimate D2E/DX2 ! ! A11 A(5,1,11) 73.8927 estimate D2E/DX2 ! ! A12 A(5,1,14) 52.5341 estimate D2E/DX2 ! ! A13 A(5,1,19) 120.5099 estimate D2E/DX2 ! ! A14 A(9,1,11) 48.4587 estimate D2E/DX2 ! ! A15 A(9,1,13) 54.7017 estimate D2E/DX2 ! ! A16 A(9,1,14) 77.3457 estimate D2E/DX2 ! ! A17 A(9,1,19) 81.5984 estimate D2E/DX2 ! ! A18 A(11,1,13) 49.3129 estimate D2E/DX2 ! ! A19 A(11,1,14) 56.3024 estimate D2E/DX2 ! ! A20 A(11,1,19) 89.8644 estimate D2E/DX2 ! ! A21 A(13,1,19) 132.8481 estimate D2E/DX2 ! ! A22 A(14,1,19) 146.0722 estimate D2E/DX2 ! ! A23 A(6,2,7) 123.7116 estimate D2E/DX2 ! ! A24 A(6,2,12) 81.6041 estimate D2E/DX2 ! ! A25 A(7,2,12) 119.9729 estimate D2E/DX2 ! ! A26 A(7,2,16) 119.9223 estimate D2E/DX2 ! ! A27 A(12,2,16) 116.2571 estimate D2E/DX2 ! ! A28 A(5,3,9) 123.7116 estimate D2E/DX2 ! ! A29 A(5,3,11) 81.604 estimate D2E/DX2 ! ! A30 A(9,3,11) 119.9725 estimate D2E/DX2 ! ! A31 A(9,3,13) 119.9215 estimate D2E/DX2 ! ! A32 A(11,3,13) 116.2571 estimate D2E/DX2 ! ! A33 A(1,4,2) 107.576 estimate D2E/DX2 ! ! A34 A(1,4,6) 126.1488 estimate D2E/DX2 ! ! A35 A(1,4,7) 89.8796 estimate D2E/DX2 ! ! A36 A(1,4,12) 132.802 estimate D2E/DX2 ! ! A37 A(1,4,16) 91.2022 estimate D2E/DX2 ! ! A38 A(1,4,17) 99.3077 estimate D2E/DX2 ! ! A39 A(1,4,22) 106.9988 estimate D2E/DX2 ! ! A40 A(2,4,17) 50.7228 estimate D2E/DX2 ! ! A41 A(2,4,22) 100.0201 estimate D2E/DX2 ! ! A42 A(6,4,7) 119.2226 estimate D2E/DX2 ! ! A43 A(6,4,12) 73.8947 estimate D2E/DX2 ! ! A44 A(6,4,17) 52.5332 estimate D2E/DX2 ! ! A45 A(6,4,22) 120.5099 estimate D2E/DX2 ! ! A46 A(7,4,12) 48.458 estimate D2E/DX2 ! ! A47 A(7,4,16) 54.7014 estimate D2E/DX2 ! ! A48 A(7,4,17) 77.3461 estimate D2E/DX2 ! ! A49 A(7,4,22) 81.5988 estimate D2E/DX2 ! ! A50 A(12,4,16) 49.3128 estimate D2E/DX2 ! ! A51 A(12,4,17) 56.3033 estimate D2E/DX2 ! ! A52 A(12,4,22) 89.8628 estimate D2E/DX2 ! ! A53 A(16,4,22) 132.8475 estimate D2E/DX2 ! ! A54 A(17,4,22) 146.0713 estimate D2E/DX2 ! ! A55 A(2,7,8) 120.7317 estimate D2E/DX2 ! ! A56 A(2,7,9) 118.2165 estimate D2E/DX2 ! ! A57 A(4,7,8) 118.7292 estimate D2E/DX2 ! ! A58 A(4,7,9) 90.1185 estimate D2E/DX2 ! ! A59 A(8,7,9) 120.328 estimate D2E/DX2 ! ! A60 A(1,9,7) 90.1195 estimate D2E/DX2 ! ! A61 A(1,9,10) 118.7285 estimate D2E/DX2 ! ! A62 A(3,9,7) 118.2165 estimate D2E/DX2 ! ! A63 A(3,9,10) 120.7316 estimate D2E/DX2 ! ! A64 A(7,9,10) 120.3282 estimate D2E/DX2 ! ! A65 A(1,13,15) 158.1035 estimate D2E/DX2 ! ! A66 A(1,13,16) 88.7969 estimate D2E/DX2 ! ! A67 A(3,13,14) 110.0826 estimate D2E/DX2 ! ! A68 A(3,13,15) 107.456 estimate D2E/DX2 ! ! A69 A(3,13,16) 113.5598 estimate D2E/DX2 ! ! A70 A(5,13,14) 55.5581 estimate D2E/DX2 ! ! A71 A(5,13,15) 147.6514 estimate D2E/DX2 ! ! A72 A(5,13,16) 102.7304 estimate D2E/DX2 ! ! A73 A(14,13,15) 106.4387 estimate D2E/DX2 ! ! A74 A(14,13,16) 109.9444 estimate D2E/DX2 ! ! A75 A(15,13,16) 109.0787 estimate D2E/DX2 ! ! A76 A(2,16,13) 113.5599 estimate D2E/DX2 ! ! A77 A(2,16,17) 110.0825 estimate D2E/DX2 ! ! A78 A(2,16,18) 107.4563 estimate D2E/DX2 ! ! A79 A(4,16,13) 88.7983 estimate D2E/DX2 ! ! A80 A(4,16,18) 158.1044 estimate D2E/DX2 ! ! A81 A(6,16,13) 102.7315 estimate D2E/DX2 ! ! A82 A(6,16,17) 55.5541 estimate D2E/DX2 ! ! A83 A(6,16,18) 147.6495 estimate D2E/DX2 ! ! A84 A(13,16,17) 109.9444 estimate D2E/DX2 ! ! A85 A(13,16,18) 109.0788 estimate D2E/DX2 ! ! A86 A(17,16,18) 106.4384 estimate D2E/DX2 ! ! A87 A(1,19,20) 134.7616 estimate D2E/DX2 ! ! A88 A(1,19,21) 109.0177 estimate D2E/DX2 ! ! A89 A(20,19,21) 116.2185 estimate D2E/DX2 ! ! A90 A(19,21,22) 107.9644 estimate D2E/DX2 ! ! A91 A(4,22,21) 109.0177 estimate D2E/DX2 ! ! A92 A(4,22,23) 134.7618 estimate D2E/DX2 ! ! A93 A(21,22,23) 116.2184 estimate D2E/DX2 ! ! D1 D(3,1,4,2) -0.0018 estimate D2E/DX2 ! ! D2 D(3,1,4,6) 101.5431 estimate D2E/DX2 ! ! D3 D(3,1,4,7) -25.5465 estimate D2E/DX2 ! ! D4 D(3,1,4,12) -0.4792 estimate D2E/DX2 ! ! D5 D(3,1,4,16) 29.1428 estimate D2E/DX2 ! ! D6 D(3,1,4,17) 51.6076 estimate D2E/DX2 ! ! D7 D(3,1,4,22) -106.7213 estimate D2E/DX2 ! ! D8 D(5,1,4,2) -101.5464 estimate D2E/DX2 ! ! D9 D(5,1,4,6) -0.0016 estimate D2E/DX2 ! ! D10 D(5,1,4,7) -127.0912 estimate D2E/DX2 ! ! D11 D(5,1,4,12) -102.0238 estimate D2E/DX2 ! ! D12 D(5,1,4,16) -72.4019 estimate D2E/DX2 ! ! D13 D(5,1,4,17) -49.9371 estimate D2E/DX2 ! ! D14 D(5,1,4,22) 151.7341 estimate D2E/DX2 ! ! D15 D(9,1,4,2) 25.5445 estimate D2E/DX2 ! ! D16 D(9,1,4,6) 127.0894 estimate D2E/DX2 ! ! D17 D(9,1,4,7) -0.0002 estimate D2E/DX2 ! ! D18 D(9,1,4,12) 25.0671 estimate D2E/DX2 ! ! D19 D(9,1,4,16) 54.6891 estimate D2E/DX2 ! ! D20 D(9,1,4,17) 77.1539 estimate D2E/DX2 ! ! D21 D(9,1,4,22) -81.175 estimate D2E/DX2 ! ! D22 D(11,1,4,2) 0.474 estimate D2E/DX2 ! ! D23 D(11,1,4,6) 102.0188 estimate D2E/DX2 ! ! D24 D(11,1,4,7) -25.0707 estimate D2E/DX2 ! ! D25 D(11,1,4,12) -0.0034 estimate D2E/DX2 ! ! D26 D(11,1,4,16) 29.6186 estimate D2E/DX2 ! ! D27 D(11,1,4,17) 52.0834 estimate D2E/DX2 ! ! D28 D(11,1,4,22) -106.2455 estimate D2E/DX2 ! ! D29 D(13,1,4,2) -29.1451 estimate D2E/DX2 ! ! D30 D(13,1,4,6) 72.3998 estimate D2E/DX2 ! ! D31 D(13,1,4,7) -54.6898 estimate D2E/DX2 ! ! D32 D(13,1,4,12) -29.6225 estimate D2E/DX2 ! ! D33 D(13,1,4,16) -0.0005 estimate D2E/DX2 ! ! D34 D(13,1,4,17) 22.4643 estimate D2E/DX2 ! ! D35 D(13,1,4,22) -135.8646 estimate D2E/DX2 ! ! D36 D(14,1,4,2) -51.6098 estimate D2E/DX2 ! ! D37 D(14,1,4,6) 49.9351 estimate D2E/DX2 ! ! D38 D(14,1,4,7) -77.1545 estimate D2E/DX2 ! ! D39 D(14,1,4,12) -52.0872 estimate D2E/DX2 ! ! D40 D(14,1,4,16) -22.4652 estimate D2E/DX2 ! ! D41 D(14,1,4,17) -0.0004 estimate D2E/DX2 ! ! D42 D(14,1,4,22) -158.3293 estimate D2E/DX2 ! ! D43 D(19,1,4,2) 106.7197 estimate D2E/DX2 ! ! D44 D(19,1,4,6) -151.7354 estimate D2E/DX2 ! ! D45 D(19,1,4,7) 81.175 estimate D2E/DX2 ! ! D46 D(19,1,4,12) 106.2423 estimate D2E/DX2 ! ! D47 D(19,1,4,16) 135.8643 estimate D2E/DX2 ! ! D48 D(19,1,4,17) 158.3291 estimate D2E/DX2 ! ! D49 D(19,1,4,22) 0.0002 estimate D2E/DX2 ! ! D50 D(4,1,9,7) 0.0004 estimate D2E/DX2 ! ! D51 D(4,1,9,10) 125.2386 estimate D2E/DX2 ! ! D52 D(5,1,9,7) 132.4348 estimate D2E/DX2 ! ! D53 D(5,1,9,10) -102.327 estimate D2E/DX2 ! ! D54 D(11,1,9,7) 155.4588 estimate D2E/DX2 ! ! D55 D(11,1,9,10) -79.3029 estimate D2E/DX2 ! ! D56 D(13,1,9,7) 91.5572 estimate D2E/DX2 ! ! D57 D(13,1,9,10) -143.2045 estimate D2E/DX2 ! ! D58 D(14,1,9,7) 99.5683 estimate D2E/DX2 ! ! D59 D(14,1,9,10) -135.1935 estimate D2E/DX2 ! ! D60 D(19,1,9,7) -107.2065 estimate D2E/DX2 ! ! D61 D(19,1,9,10) 18.0317 estimate D2E/DX2 ! ! D62 D(4,1,13,15) 145.5306 estimate D2E/DX2 ! ! D63 D(4,1,13,16) 0.0009 estimate D2E/DX2 ! ! D64 D(9,1,13,15) 56.5263 estimate D2E/DX2 ! ! D65 D(9,1,13,16) -89.0034 estimate D2E/DX2 ! ! D66 D(11,1,13,15) -5.9018 estimate D2E/DX2 ! ! D67 D(11,1,13,16) -151.4315 estimate D2E/DX2 ! ! D68 D(19,1,13,15) 30.8026 estimate D2E/DX2 ! ! D69 D(19,1,13,16) -114.7271 estimate D2E/DX2 ! ! D70 D(3,1,19,20) -68.9002 estimate D2E/DX2 ! ! D71 D(3,1,19,21) 111.6828 estimate D2E/DX2 ! ! D72 D(4,1,19,20) 179.0929 estimate D2E/DX2 ! ! D73 D(4,1,19,21) -0.3241 estimate D2E/DX2 ! ! D74 D(5,1,19,20) 25.4434 estimate D2E/DX2 ! ! D75 D(5,1,19,21) -153.9737 estimate D2E/DX2 ! ! D76 D(9,1,19,20) -93.6193 estimate D2E/DX2 ! ! D77 D(9,1,19,21) 86.9636 estimate D2E/DX2 ! ! D78 D(11,1,19,20) -45.6868 estimate D2E/DX2 ! ! D79 D(11,1,19,21) 134.8961 estimate D2E/DX2 ! ! D80 D(13,1,19,20) -72.6369 estimate D2E/DX2 ! ! D81 D(13,1,19,21) 107.946 estimate D2E/DX2 ! ! D82 D(14,1,19,20) -41.6666 estimate D2E/DX2 ! ! D83 D(14,1,19,21) 138.9163 estimate D2E/DX2 ! ! D84 D(6,2,7,8) -101.5536 estimate D2E/DX2 ! ! D85 D(6,2,7,9) 68.7305 estimate D2E/DX2 ! ! D86 D(12,2,7,8) -1.0578 estimate D2E/DX2 ! ! D87 D(12,2,7,9) 169.2263 estimate D2E/DX2 ! ! D88 D(16,2,7,8) 156.0401 estimate D2E/DX2 ! ! D89 D(16,2,7,9) -33.6758 estimate D2E/DX2 ! ! D90 D(7,2,16,13) 32.2089 estimate D2E/DX2 ! ! D91 D(7,2,16,17) 155.9637 estimate D2E/DX2 ! ! D92 D(7,2,16,18) -88.5169 estimate D2E/DX2 ! ! D93 D(12,2,16,13) -169.8709 estimate D2E/DX2 ! ! D94 D(12,2,16,17) -46.1161 estimate D2E/DX2 ! ! D95 D(12,2,16,18) 69.4033 estimate D2E/DX2 ! ! D96 D(13,3,5,1) -115.2543 estimate D2E/DX2 ! ! D97 D(5,3,9,7) -68.7333 estimate D2E/DX2 ! ! D98 D(5,3,9,10) 101.5514 estimate D2E/DX2 ! ! D99 D(11,3,9,7) -169.2288 estimate D2E/DX2 ! ! D100 D(11,3,9,10) 1.056 estimate D2E/DX2 ! ! D101 D(13,3,9,7) 33.6765 estimate D2E/DX2 ! ! D102 D(13,3,9,10) -156.0388 estimate D2E/DX2 ! ! D103 D(9,3,13,14) -155.968 estimate D2E/DX2 ! ! D104 D(9,3,13,15) 88.5123 estimate D2E/DX2 ! ! D105 D(9,3,13,16) -32.2131 estimate D2E/DX2 ! ! D106 D(11,3,13,14) 46.115 estimate D2E/DX2 ! ! D107 D(11,3,13,15) -69.4046 estimate D2E/DX2 ! ! D108 D(11,3,13,16) 169.87 estimate D2E/DX2 ! ! D109 D(16,4,6,2) -30.4959 estimate D2E/DX2 ! ! D110 D(1,4,7,8) -125.2372 estimate D2E/DX2 ! ! D111 D(1,4,7,9) 0.0004 estimate D2E/DX2 ! ! D112 D(6,4,7,8) 102.3293 estimate D2E/DX2 ! ! D113 D(6,4,7,9) -132.4331 estimate D2E/DX2 ! ! D114 D(12,4,7,8) 79.3026 estimate D2E/DX2 ! ! D115 D(12,4,7,9) -155.4598 estimate D2E/DX2 ! ! D116 D(16,4,7,8) 143.2045 estimate D2E/DX2 ! ! D117 D(16,4,7,9) -91.5579 estimate D2E/DX2 ! ! D118 D(17,4,7,8) 135.1938 estimate D2E/DX2 ! ! D119 D(17,4,7,9) -99.5686 estimate D2E/DX2 ! ! D120 D(22,4,7,8) -18.0297 estimate D2E/DX2 ! ! D121 D(22,4,7,9) 107.2079 estimate D2E/DX2 ! ! D122 D(1,4,16,13) 0.0009 estimate D2E/DX2 ! ! D123 D(1,4,16,18) -145.5386 estimate D2E/DX2 ! ! D124 D(7,4,16,13) 89.002 estimate D2E/DX2 ! ! D125 D(7,4,16,18) -56.5375 estimate D2E/DX2 ! ! D126 D(12,4,16,13) 151.4293 estimate D2E/DX2 ! ! D127 D(12,4,16,18) 5.8898 estimate D2E/DX2 ! ! D128 D(22,4,16,13) 114.7286 estimate D2E/DX2 ! ! D129 D(22,4,16,18) -30.811 estimate D2E/DX2 ! ! D130 D(1,4,22,21) 0.3237 estimate D2E/DX2 ! ! D131 D(1,4,22,23) -179.0935 estimate D2E/DX2 ! ! D132 D(2,4,22,21) -111.6803 estimate D2E/DX2 ! ! D133 D(2,4,22,23) 68.9025 estimate D2E/DX2 ! ! D134 D(6,4,22,21) 153.9752 estimate D2E/DX2 ! ! D135 D(6,4,22,23) -25.442 estimate D2E/DX2 ! ! D136 D(7,4,22,21) -86.9611 estimate D2E/DX2 ! ! D137 D(7,4,22,23) 93.6217 estimate D2E/DX2 ! ! D138 D(12,4,22,21) -134.8932 estimate D2E/DX2 ! ! D139 D(12,4,22,23) 45.6896 estimate D2E/DX2 ! ! D140 D(16,4,22,21) -107.9455 estimate D2E/DX2 ! ! D141 D(16,4,22,23) 72.6373 estimate D2E/DX2 ! ! D142 D(17,4,22,21) -138.9165 estimate D2E/DX2 ! ! D143 D(17,4,22,23) 41.6663 estimate D2E/DX2 ! ! D144 D(2,7,9,1) -46.4011 estimate D2E/DX2 ! ! D145 D(2,7,9,3) 0.0004 estimate D2E/DX2 ! ! D146 D(2,7,9,10) -170.3249 estimate D2E/DX2 ! ! D147 D(4,7,9,1) -0.0002 estimate D2E/DX2 ! ! D148 D(4,7,9,3) 46.4013 estimate D2E/DX2 ! ! D149 D(4,7,9,10) -123.924 estimate D2E/DX2 ! ! D150 D(8,7,9,1) 123.9237 estimate D2E/DX2 ! ! D151 D(8,7,9,3) 170.3252 estimate D2E/DX2 ! ! D152 D(8,7,9,10) -0.0002 estimate D2E/DX2 ! ! D153 D(1,13,16,2) 47.29 estimate D2E/DX2 ! ! D154 D(1,13,16,4) -0.0005 estimate D2E/DX2 ! ! D155 D(1,13,16,6) -18.8768 estimate D2E/DX2 ! ! D156 D(1,13,16,17) -76.5399 estimate D2E/DX2 ! ! D157 D(1,13,16,18) 167.0981 estimate D2E/DX2 ! ! D158 D(3,13,16,2) 0.0028 estimate D2E/DX2 ! ! D159 D(3,13,16,4) -47.2877 estimate D2E/DX2 ! ! D160 D(3,13,16,6) -66.164 estimate D2E/DX2 ! ! D161 D(3,13,16,17) -123.8271 estimate D2E/DX2 ! ! D162 D(3,13,16,18) 119.8109 estimate D2E/DX2 ! ! D163 D(5,13,16,2) 66.166 estimate D2E/DX2 ! ! D164 D(5,13,16,4) 18.8755 estimate D2E/DX2 ! ! D165 D(5,13,16,6) -0.0009 estimate D2E/DX2 ! ! D166 D(5,13,16,17) -57.664 estimate D2E/DX2 ! ! D167 D(5,13,16,18) -174.026 estimate D2E/DX2 ! ! D168 D(14,13,16,2) 123.833 estimate D2E/DX2 ! ! D169 D(14,13,16,4) 76.5424 estimate D2E/DX2 ! ! D170 D(14,13,16,6) 57.6661 estimate D2E/DX2 ! ! D171 D(14,13,16,17) 0.003 estimate D2E/DX2 ! ! D172 D(14,13,16,18) -116.359 estimate D2E/DX2 ! ! D173 D(15,13,16,2) -119.8047 estimate D2E/DX2 ! ! D174 D(15,13,16,4) -167.0952 estimate D2E/DX2 ! ! D175 D(15,13,16,6) 174.0284 estimate D2E/DX2 ! ! D176 D(15,13,16,17) 116.3653 estimate D2E/DX2 ! ! D177 D(15,13,16,18) 0.0033 estimate D2E/DX2 ! ! D178 D(1,19,21,22) 0.5269 estimate D2E/DX2 ! ! D179 D(20,19,21,22) -179.0118 estimate D2E/DX2 ! ! D180 D(19,21,22,4) -0.5267 estimate D2E/DX2 ! ! D181 D(19,21,22,23) 179.012 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 0.277291 0.704229 -1.026188 2 6 0 -1.303438 -1.357260 0.296990 3 6 0 -1.303468 1.357256 0.296899 4 6 0 0.277313 -0.704252 -1.026188 5 1 0 -0.142267 1.348916 -1.802622 6 1 0 -0.142243 -1.348961 -1.802604 7 6 0 -0.846062 -0.698583 1.436078 8 1 0 -0.348946 -1.254315 2.245662 9 6 0 -0.846073 0.698659 1.436031 10 1 0 -0.348967 1.254456 2.245578 11 1 0 -1.153412 2.444277 0.191633 12 1 0 -1.153333 -2.444279 0.191773 13 6 0 -2.401736 0.761440 -0.515814 14 1 0 -2.352576 1.144297 -1.569784 15 1 0 -3.376313 1.129510 -0.088191 16 6 0 -2.401695 -0.761524 -0.515793 17 1 0 -2.352460 -1.144407 -1.569751 18 1 0 -3.376278 -1.129635 -0.088216 19 6 0 1.466946 1.139622 -0.243263 20 8 0 1.949436 2.219584 0.057854 21 8 0 2.154884 0.000014 0.218482 22 6 0 1.466974 -1.139613 -0.243262 23 8 0 1.949491 -2.219561 0.057862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915346 0.000000 3 C 2.162360 2.714516 0.000000 4 C 1.408482 2.162405 2.915347 0.000000 5 H 1.092932 3.616640 2.399260 2.234815 0.000000 6 H 2.234820 2.399321 3.616624 1.092931 2.697877 7 C 3.048369 1.393043 2.394456 2.706429 3.895736 8 H 3.864333 2.172320 3.395452 3.376355 4.817482 9 C 2.706380 2.394452 1.393047 3.048389 3.377433 10 H 3.376299 3.395448 2.172323 3.864352 4.054574 11 H 2.560813 3.805955 1.102367 3.666511 2.489837 12 H 3.666499 1.102366 3.805950 2.560834 4.403203 13 C 2.727808 2.521071 1.490534 3.096132 2.665746 14 H 2.721278 3.292921 2.151857 3.260206 2.231938 15 H 3.795988 3.260246 2.120578 4.194223 3.666942 16 C 3.096111 1.490532 2.521071 2.727795 3.348866 17 H 3.260139 2.151854 3.292884 2.721195 3.340036 18 H 4.194212 2.120580 3.260288 3.795980 4.420546 19 C 1.489234 3.768465 2.830960 2.329823 2.250550 20 O 2.503501 4.840681 3.373742 3.538356 2.931665 21 O 2.360186 3.715959 3.715973 2.360184 3.343845 22 C 2.329822 2.830976 3.768485 1.489230 3.348737 23 O 3.538356 3.373765 4.840713 2.503498 4.535513 6 7 8 9 10 6 H 0.000000 7 C 3.377486 0.000000 8 H 4.054645 1.100632 0.000000 9 C 3.895751 1.397241 2.171807 0.000000 10 H 4.817498 2.171809 2.508771 1.100632 0.000000 11 H 4.403192 3.394211 4.306482 2.165679 2.506290 12 H 2.489893 2.165678 2.506294 3.394207 4.306478 13 C 3.348870 2.891655 3.987853 2.496743 3.475947 14 H 3.340077 3.834188 4.932090 3.391618 4.310866 15 H 4.420548 3.473829 4.504936 2.985130 3.824514 16 C 2.665725 2.496749 3.475954 2.891662 3.987861 17 H 2.231843 3.391607 4.310861 3.834165 4.932064 18 H 3.666908 2.985175 3.824562 3.473892 4.505007 19 C 3.348743 3.398410 3.901686 2.892150 3.083027 20 O 4.535520 4.269661 4.705002 3.468062 3.316665 21 O 3.343847 3.313043 3.457161 3.313045 3.457168 22 C 2.250544 2.892201 3.083093 3.398449 3.901735 23 O 2.931659 3.468137 3.316772 4.269723 4.705083 11 12 13 14 15 11 H 0.000000 12 H 4.888556 0.000000 13 C 2.211500 3.512239 0.000000 14 H 2.496104 4.173625 1.122430 0.000000 15 H 2.597731 4.218055 1.126117 1.800938 0.000000 16 C 3.512239 2.211498 1.522964 2.178409 2.169962 17 H 4.173589 2.496105 2.178409 2.288705 2.900689 18 H 4.218091 2.597723 2.169963 2.900652 2.259145 19 C 2.959313 4.460882 3.896666 4.043319 4.845752 20 O 3.113848 5.603278 4.624713 4.723637 5.438124 21 O 4.113388 4.113341 4.677792 4.982416 5.653667 22 C 4.460922 2.959293 4.319166 4.643799 5.350738 23 O 5.603328 3.113831 5.305529 5.698469 6.292996 16 17 18 19 20 16 C 0.000000 17 H 1.122431 0.000000 18 H 1.126117 1.800935 0.000000 19 C 4.319145 4.643730 5.350737 0.000000 20 O 5.305508 5.698407 6.292999 1.220568 0.000000 21 O 4.677768 4.982331 5.653664 1.408962 2.234838 22 C 3.896642 4.043225 4.845743 2.279236 3.407000 23 O 4.624691 4.723543 5.438114 3.406999 4.439146 21 22 23 21 O 0.000000 22 C 1.408964 0.000000 23 O 2.234838 1.220568 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 0.277291 0.704229 -1.026188 2 6 0 -1.303438 -1.357260 0.296990 3 6 0 -1.303468 1.357256 0.296899 4 6 0 0.277313 -0.704252 -1.026188 5 1 0 -0.142267 1.348916 -1.802622 6 1 0 -0.142243 -1.348961 -1.802604 7 6 0 -0.846062 -0.698583 1.436078 8 1 0 -0.348946 -1.254315 2.245662 9 6 0 -0.846073 0.698659 1.436031 10 1 0 -0.348967 1.254456 2.245578 11 1 0 -1.153412 2.444277 0.191633 12 1 0 -1.153333 -2.444279 0.191773 13 6 0 -2.401735 0.761440 -0.515814 14 1 0 -2.352576 1.144297 -1.569784 15 1 0 -3.376313 1.129510 -0.088191 16 6 0 -2.401695 -0.761524 -0.515793 17 1 0 -2.352460 -1.144407 -1.569751 18 1 0 -3.376278 -1.129635 -0.088216 19 6 0 1.466946 1.139622 -0.243263 20 8 0 1.949436 2.219584 0.057854 21 8 0 2.154884 0.000014 0.218482 22 6 0 1.466974 -1.139613 -0.243262 23 8 0 1.949491 -2.219561 0.057862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577980 0.8581108 0.6509612 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 817.5151320888 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.590645538 A.U. after 17 cycles Convg = 0.4854D-08 -V/T = 2.0032 ********************************************************************** 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 -- -20.51739 -20.45885 -20.45837 -11.34767 -11.34669 Alpha occ. eigenvalues -- -11.24024 -11.23943 -11.23452 -11.23415 -11.21408 Alpha occ. eigenvalues -- -11.21363 -11.20596 -11.20557 -1.48629 -1.40771 Alpha occ. eigenvalues -- -1.35464 -1.19203 -1.11042 -1.05508 -1.05396 Alpha occ. eigenvalues -- -0.93276 -0.87476 -0.85467 -0.82069 -0.79119 Alpha occ. eigenvalues -- -0.73329 -0.68830 -0.68527 -0.67821 -0.64874 Alpha occ. eigenvalues -- -0.64375 -0.62632 -0.61542 -0.60971 -0.60197 Alpha occ. eigenvalues -- -0.58665 -0.56763 -0.54455 -0.52322 -0.51800 Alpha occ. eigenvalues -- -0.50580 -0.48768 -0.46456 -0.44201 -0.42723 Alpha occ. eigenvalues -- -0.35475 -0.33060 Alpha virt. eigenvalues -- 0.07349 0.08238 0.17375 0.20343 0.23194 Alpha virt. eigenvalues -- 0.25014 0.26452 0.26897 0.30645 0.30957 Alpha virt. eigenvalues -- 0.32230 0.32271 0.34564 0.35523 0.36860 Alpha virt. eigenvalues -- 0.38021 0.40580 0.40842 0.41130 0.46000 Alpha virt. eigenvalues -- 0.46939 0.48336 0.53808 0.56038 0.64925 Alpha virt. eigenvalues -- 0.65816 0.67734 0.70033 0.85491 0.86957 Alpha virt. eigenvalues -- 0.87496 0.91245 0.93450 0.93487 0.95817 Alpha virt. eigenvalues -- 0.97946 0.99046 0.99933 1.03015 1.03570 Alpha virt. eigenvalues -- 1.05191 1.06383 1.09027 1.10248 1.12060 Alpha virt. eigenvalues -- 1.14533 1.16445 1.17159 1.19788 1.21613 Alpha virt. eigenvalues -- 1.25494 1.25626 1.26100 1.27243 1.27783 Alpha virt. eigenvalues -- 1.29187 1.32196 1.33364 1.34892 1.34986 Alpha virt. eigenvalues -- 1.36464 1.36955 1.45233 1.47938 1.50085 Alpha virt. eigenvalues -- 1.61297 1.65445 1.70461 1.72588 1.75125 Alpha virt. eigenvalues -- 1.83615 1.86858 1.91966 1.92040 1.94136 Alpha virt. eigenvalues -- 1.94729 2.01166 2.03977 2.04823 2.07995 Alpha virt. eigenvalues -- 2.13498 2.14244 2.45686 2.46004 2.52330 Alpha virt. eigenvalues -- 2.64404 3.23490 3.57311 3.67049 3.92716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.011009 -0.024833 0.085431 0.193435 0.384093 -0.022723 2 C -0.024833 5.490734 -0.042361 0.085431 0.001105 -0.012669 3 C 0.085431 -0.042361 5.490759 -0.024834 -0.012672 0.001105 4 C 0.193435 0.085431 -0.024834 6.011009 -0.022723 0.384094 5 H 0.384093 0.001105 -0.012672 -0.022723 0.377249 -0.000359 6 H -0.022723 -0.012669 0.001105 0.384094 -0.000359 0.377249 7 C -0.034412 0.408224 -0.106803 -0.028150 0.000082 0.000252 8 H -0.000098 -0.031797 0.002153 0.001010 0.000000 -0.000006 9 C -0.028154 -0.106803 0.408217 -0.034412 0.000252 0.000082 10 H 0.001010 0.002153 -0.031797 -0.000098 -0.000006 0.000000 11 H -0.014176 0.000016 0.393312 0.000621 -0.000193 -0.000010 12 H 0.000621 0.393311 0.000016 -0.014176 -0.000010 -0.000193 13 C -0.043343 -0.067898 0.251372 -0.005265 -0.001510 -0.000294 14 H -0.005133 0.003648 -0.048377 0.001372 0.003230 -0.000224 15 H 0.002006 0.003720 -0.051577 -0.000009 0.000006 0.000012 16 C -0.005265 0.251372 -0.067898 -0.043345 -0.000294 -0.001510 17 H 0.001372 -0.048377 0.003648 -0.005134 -0.000224 0.003230 18 H -0.000009 -0.051576 0.003720 0.002006 0.000012 0.000006 19 C 0.098447 0.001785 -0.015538 -0.063582 -0.020949 0.001956 20 O -0.072860 0.000002 -0.001175 0.002698 -0.000660 -0.000002 21 O -0.094440 -0.000170 -0.000170 -0.094439 0.001029 0.001029 22 C -0.063582 -0.015535 0.001785 0.098448 0.001956 -0.020950 23 O 0.002698 -0.001176 0.000002 -0.072860 -0.000002 -0.000660 7 8 9 10 11 12 1 C -0.034412 -0.000098 -0.028154 0.001010 -0.014176 0.000621 2 C 0.408224 -0.031797 -0.106803 0.002153 0.000016 0.393311 3 C -0.106803 0.002153 0.408217 -0.031797 0.393312 0.000016 4 C -0.028150 0.001010 -0.034412 -0.000098 0.000621 -0.014176 5 H 0.000082 0.000000 0.000252 -0.000006 -0.000193 -0.000010 6 H 0.000252 -0.000006 0.000082 0.000000 -0.000010 -0.000193 7 C 5.300468 0.395874 0.448489 -0.029197 0.002795 -0.031361 8 H 0.395874 0.392277 -0.029197 -0.001246 -0.000025 -0.001519 9 C 0.448489 -0.029197 5.300479 0.395874 -0.031362 0.002795 10 H -0.029197 -0.001246 0.395874 0.392274 -0.001519 -0.000025 11 H 0.002795 -0.000025 -0.031362 -0.001519 0.409777 0.000001 12 H -0.031361 -0.001519 0.002795 -0.000025 0.000001 0.409775 13 C 0.012579 0.000021 -0.106157 0.001586 -0.033133 0.002385 14 H -0.000468 0.000001 0.004274 -0.000021 -0.001299 -0.000052 15 H 0.000104 -0.000004 -0.000901 -0.000025 -0.001366 -0.000019 16 C -0.106154 0.001586 0.012579 0.000021 0.002385 -0.033134 17 H 0.004274 -0.000021 -0.000468 0.000001 -0.000052 -0.001299 18 H -0.000900 -0.000025 0.000103 -0.000004 -0.000019 -0.001366 19 C 0.003015 0.000040 -0.018555 0.000409 0.001476 -0.000045 20 O 0.000097 0.000001 -0.001184 0.000152 0.001315 0.000000 21 O 0.000972 -0.000094 0.000972 -0.000094 0.000019 0.000019 22 C -0.018552 0.000408 0.003015 0.000040 -0.000045 0.001476 23 O -0.001184 0.000152 0.000097 0.000001 0.000000 0.001315 13 14 15 16 17 18 1 C -0.043343 -0.005133 0.002006 -0.005265 0.001372 -0.000009 2 C -0.067898 0.003648 0.003720 0.251372 -0.048377 -0.051576 3 C 0.251372 -0.048377 -0.051577 -0.067898 0.003648 0.003720 4 C -0.005265 0.001372 -0.000009 -0.043345 -0.005134 0.002006 5 H -0.001510 0.003230 0.000006 -0.000294 -0.000224 0.000012 6 H -0.000294 -0.000224 0.000012 -0.001510 0.003230 0.000006 7 C 0.012579 -0.000468 0.000104 -0.106154 0.004274 -0.000900 8 H 0.000021 0.000001 -0.000004 0.001586 -0.000021 -0.000025 9 C -0.106157 0.004274 -0.000901 0.012579 -0.000468 0.000103 10 H 0.001586 -0.000021 -0.000025 0.000021 0.000001 -0.000004 11 H -0.033133 -0.001299 -0.001366 0.002385 -0.000052 -0.000019 12 H 0.002385 -0.000052 -0.000019 -0.033134 -0.001299 -0.001366 13 C 5.486361 0.390113 0.397483 0.209363 -0.042343 -0.044368 14 H 0.390113 0.505199 -0.023170 -0.042343 -0.006003 0.002223 15 H 0.397483 -0.023170 0.479358 -0.044369 0.002224 -0.006853 16 C 0.209363 -0.042343 -0.044369 5.486366 0.390113 0.397483 17 H -0.042343 -0.006003 0.002224 0.390113 0.505203 -0.023170 18 H -0.044368 0.002223 -0.006853 0.397483 -0.023170 0.479358 19 C 0.000256 0.000086 -0.000020 0.000008 -0.000003 0.000002 20 O 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 21 O -0.000010 0.000000 0.000000 -0.000010 0.000000 0.000000 22 C 0.000008 -0.000003 0.000002 0.000256 0.000086 -0.000020 23 O 0.000000 0.000000 0.000000 0.000006 0.000000 0.000000 19 20 21 22 23 1 C 0.098447 -0.072860 -0.094440 -0.063582 0.002698 2 C 0.001785 0.000002 -0.000170 -0.015535 -0.001176 3 C -0.015538 -0.001175 -0.000170 0.001785 0.000002 4 C -0.063582 0.002698 -0.094439 0.098448 -0.072860 5 H -0.020949 -0.000660 0.001029 0.001956 -0.000002 6 H 0.001956 -0.000002 0.001029 -0.020950 -0.000660 7 C 0.003015 0.000097 0.000972 -0.018552 -0.001184 8 H 0.000040 0.000001 -0.000094 0.000408 0.000152 9 C -0.018555 -0.001184 0.000972 0.003015 0.000097 10 H 0.000409 0.000152 -0.000094 0.000040 0.000001 11 H 0.001476 0.001315 0.000019 -0.000045 0.000000 12 H -0.000045 0.000000 0.000019 0.001476 0.001315 13 C 0.000256 0.000006 -0.000010 0.000008 0.000000 14 H 0.000086 0.000000 0.000000 -0.000003 0.000000 15 H -0.000020 0.000000 0.000000 0.000002 0.000000 16 C 0.000008 0.000000 -0.000010 0.000256 0.000006 17 H -0.000003 0.000000 0.000000 0.000086 0.000000 18 H 0.000002 0.000000 0.000000 -0.000020 0.000000 19 C 4.461308 0.564584 0.202376 -0.092720 -0.000901 20 O 0.564584 8.153615 -0.052801 -0.000901 -0.000002 21 O 0.202376 -0.052801 8.566118 0.202373 -0.052801 22 C -0.092720 -0.000901 0.202373 4.461307 0.564585 23 O -0.000901 -0.000002 -0.052801 0.564585 8.153617 Mulliken atomic charges: 1 1 C -0.371096 2 C -0.238305 3 C -0.238319 4 C -0.371098 5 H 0.290588 6 H 0.290585 7 C -0.220044 8 H 0.270508 9 C -0.220035 10 H 0.270510 11 H 0.271484 12 H 0.271486 13 C -0.407212 14 H 0.216944 15 H 0.243398 16 C -0.407216 17 H 0.216944 18 H 0.243397 19 C 0.876566 20 O -0.592884 21 O -0.679877 22 C 0.876562 23 O -0.592886 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080507 2 C 0.033181 3 C 0.033165 4 C -0.080514 7 C 0.050464 9 C 0.050475 13 C 0.053130 16 C 0.053124 19 C 0.876566 20 O -0.592884 21 O -0.679877 22 C 0.876562 23 O -0.592886 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1907.2649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.5445 Y= 0.0000 Z= -2.1892 Tot= 7.8557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9134 YY= -84.9158 ZZ= -71.2194 XY= 0.0001 XZ= -0.6969 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5639 YY= -3.5662 ZZ= 10.1301 XY= 0.0001 XZ= -0.6969 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8536 YYY= -0.0005 ZZZ= 1.9139 XYY= -34.0904 XXY= 0.0007 XXZ= -12.5257 XZZ= 10.0876 YZZ= 0.0003 YYZ= -3.6071 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1321.7822 YYYY= -852.4161 ZZZZ= -358.9492 XXXY= 0.0029 XXXZ= -6.9815 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 24.0420 ZZZY= 0.0001 XXYY= -410.8710 XXZZ= -286.5461 YYZZ= -176.7484 XXYZ= -0.0002 YYXZ= -1.1146 ZZXY= -0.0003 N-N= 8.175151320888D+02 E-N=-3.051599645850D+03 KE= 6.036569127622D+02 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 -0.010171442 0.003599126 -0.000656022 2 6 0.032410970 -0.015121289 -0.002497257 3 6 0.032409664 0.015120359 -0.002493682 4 6 -0.010170082 -0.003597835 -0.000649709 5 1 0.011890346 -0.012068386 0.011746963 6 1 0.011888782 0.012069025 0.011747188 7 6 -0.000104006 0.006163412 0.017671204 8 1 -0.006997213 0.010291534 -0.016663288 9 6 -0.000106644 -0.006161745 0.017671583 10 1 -0.006996839 -0.010292927 -0.016662439 11 1 -0.003554077 -0.019172665 0.005908792 12 1 -0.003555916 0.019172088 0.005908861 13 6 -0.031664145 0.027552069 -0.021619223 14 1 -0.003539757 -0.005912553 0.024684743 15 1 0.021943184 -0.006669454 -0.010062574 16 6 -0.031663310 -0.027554548 -0.021621349 17 1 -0.003541966 0.005912957 0.024685261 18 1 0.021943194 0.006670819 -0.010061068 19 6 0.046894891 0.040709386 0.022672475 20 8 -0.034219037 -0.030697680 -0.021082904 21 8 -0.045772111 0.000000028 -0.020217426 22 6 0.046894913 -0.040708137 0.022673127 23 8 -0.034219397 0.030696416 -0.021083255 ------------------------------------------------------------------- Cartesian Forces: Max 0.046894913 RMS 0.020654805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045889367 RMS 0.006510037 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009939 RMS(Int)= 0.00024414 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277157 0.704343 -1.026075 2 6 0 -1.303474 -1.357290 0.297004 3 6 0 -1.303086 1.357101 0.296643 4 6 0 0.277227 -0.704218 -1.026123 5 1 0 -0.142380 1.349044 -1.802694 6 1 0 -0.142308 -1.348937 -1.802602 7 6 0 -0.846005 -0.698660 1.436082 8 1 0 -0.348913 -1.254391 2.245682 9 6 0 -0.845883 0.698524 1.435915 10 1 0 -0.348747 1.254296 2.245460 11 1 0 -1.153132 2.444304 0.191429 12 1 0 -1.153429 -2.444302 0.191791 13 6 0 -2.401679 0.761395 -0.515876 14 1 0 -2.352600 1.144275 -1.569798 15 1 0 -3.376233 1.129502 -0.088231 16 6 0 -2.401723 -0.761526 -0.515764 17 1 0 -2.352544 -1.144425 -1.569728 18 1 0 -3.376289 -1.129668 -0.088175 19 6 0 1.466793 1.139740 -0.243134 20 8 0 1.949276 2.219700 0.057999 21 8 0 2.154736 0.000109 0.218598 22 6 0 1.466878 -1.139557 -0.243182 23 8 0 1.949424 -2.219491 0.057942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915350 0.000000 3 C 2.161676 2.714391 0.000000 4 C 1.408561 2.162357 2.914813 0.000000 5 H 1.093064 3.616783 2.398858 2.234953 0.000000 6 H 2.234927 2.399317 3.616195 1.092973 2.697980 7 C 3.048298 1.393043 2.394451 2.706314 3.895875 8 H 3.864324 2.172354 3.395451 3.376308 4.817663 9 C 2.706039 2.394343 1.393089 3.048064 3.377377 10 H 3.375966 3.395345 2.172377 3.864050 4.054518 11 H 2.560373 3.806030 1.102527 3.666272 2.489526 12 H 3.666570 1.102352 3.805792 2.560856 4.403370 13 C 2.727585 2.521043 1.490623 3.095951 2.665645 14 H 2.721176 3.292938 2.151830 3.260138 2.231870 15 H 3.795731 3.260195 2.120818 4.194036 3.666795 16 C 3.096060 1.490529 2.521029 2.727733 3.348929 17 H 3.260188 2.151871 3.292770 2.721210 3.340133 18 H 4.194153 2.120551 3.260410 3.795910 4.420605 19 C 1.489228 3.768459 2.830341 2.329875 2.250660 20 O 2.503499 4.840699 3.373260 3.538413 2.931765 21 O 2.360182 3.715899 3.715380 2.360180 3.343948 22 C 2.329876 2.830912 3.767945 1.489223 3.348868 23 O 3.538414 3.373706 4.840228 2.503496 4.535643 6 7 8 9 10 6 H 0.000000 7 C 3.377443 0.000000 8 H 4.054655 1.100632 0.000000 9 C 3.895523 1.397184 2.171769 0.000000 10 H 4.817286 2.171727 2.508687 1.100632 0.000000 11 H 4.403021 3.394364 4.306631 2.165847 2.506431 12 H 2.489938 2.165650 2.506313 3.394082 4.306356 13 C 3.348719 2.891716 3.987913 2.496786 3.475983 14 H 3.340013 3.834260 4.932164 3.391636 4.310884 15 H 4.420406 3.473868 4.504971 2.985203 3.824574 16 C 2.665700 2.496781 3.475993 2.891615 3.987808 17 H 2.231860 3.391645 4.310915 3.834107 4.932010 18 H 3.666874 2.985208 3.824585 3.473916 4.505014 19 C 3.348829 3.398310 3.901648 2.891771 3.082597 20 O 4.535607 4.269605 4.704991 3.467786 3.316308 21 O 3.343888 3.312852 3.457037 3.312606 3.456672 22 C 2.250580 2.892013 3.082974 3.398054 3.901328 23 O 2.931695 3.467941 3.316622 4.269352 4.704681 11 12 13 14 15 11 H 0.000000 12 H 4.888606 0.000000 13 C 2.211635 3.512181 0.000000 14 H 2.496140 4.173619 1.122389 0.000000 15 H 2.597901 4.217979 1.126117 1.800856 0.000000 16 C 3.512328 2.211472 1.522922 2.178412 2.169894 17 H 4.173636 2.496098 2.178341 2.288700 2.900606 18 H 4.218279 2.597643 2.170003 2.900683 2.259170 19 C 2.958841 4.460951 3.896486 4.043243 4.845513 20 O 3.113388 5.603356 4.624585 4.723600 5.437919 21 O 4.113006 4.113372 4.677598 4.982324 5.653432 22 C 4.460650 2.959319 4.318994 4.643728 5.350548 23 O 5.603094 3.113864 5.305379 5.698409 6.292833 16 17 18 19 20 16 C 0.000000 17 H 1.122439 0.000000 18 H 1.126117 1.800908 0.000000 19 C 4.319092 4.643769 5.350669 0.000000 20 O 5.305479 5.698464 6.292954 1.220568 0.000000 21 O 4.677681 4.982333 5.653560 1.408979 2.234858 22 C 3.896573 4.043233 4.845657 2.279297 3.407055 23 O 4.624638 4.723559 5.438040 3.407054 4.439192 21 22 23 21 O 0.000000 22 C 1.408981 0.000000 23 O 2.234858 1.220568 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 -0.277269 -0.704292 -1.026100 2 6 0 1.303632 1.357134 0.296979 3 6 0 1.302889 -1.357257 0.296617 4 6 0 -0.277155 0.704269 -1.026149 5 1 0 0.142184 -1.349048 -1.802719 6 1 0 0.142465 1.348932 -1.802627 7 6 0 0.846076 0.698563 1.436056 8 1 0 0.349058 1.254360 2.245657 9 6 0 0.845771 -0.698621 1.435889 10 1 0 0.348563 -1.254328 2.245435 11 1 0 1.152793 -2.444440 0.191404 12 1 0 1.153729 2.444166 0.191765 13 6 0 2.401559 -0.761695 -0.515902 14 1 0 2.352430 -1.144568 -1.569823 15 1 0 3.376066 -1.129929 -0.088257 16 6 0 2.401803 0.761227 -0.515789 17 1 0 2.352674 1.144131 -1.569753 18 1 0 3.376417 1.129240 -0.088201 19 6 0 -1.466961 -1.139534 -0.243159 20 8 0 -1.949586 -2.219431 0.057974 21 8 0 -2.154756 0.000187 0.218573 22 6 0 -1.466749 1.139763 -0.243207 23 8 0 -1.949153 2.219761 0.057917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578234 0.8582009 0.6510050 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 817.5331070087 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.590658010 A.U. after 18 cycles Convg = 0.4509D-08 -V/T = 2.0032 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 -0.010282038 0.003673425 -0.000671323 2 6 0.032455233 -0.015132424 -0.002595615 3 6 0.032379953 0.015216320 -0.002576510 4 6 -0.010216377 -0.003668888 -0.000634682 5 1 0.011942287 -0.012118710 0.011794197 6 1 0.011913267 0.012090473 0.011756657 7 6 -0.000092934 0.006232579 0.017708079 8 1 -0.007005035 0.010289108 -0.016662539 9 6 -0.000088381 -0.006194326 0.017739658 10 1 -0.007002723 -0.010285744 -0.016662267 11 1 -0.003558359 -0.019272850 0.005921209 12 1 -0.003555445 0.019162645 0.005906265 13 6 -0.031648297 0.027574992 -0.021572752 14 1 -0.003534182 -0.005919221 0.024657083 15 1 0.021959770 -0.006658401 -0.010044778 16 6 -0.031673771 -0.027579142 -0.021634949 17 1 -0.003534784 0.005906361 0.024692371 18 1 0.021936998 0.006682590 -0.010058686 19 6 0.046929105 0.040690113 0.022661865 20 8 -0.034223953 -0.030702568 -0.021080439 21 8 -0.045774771 0.000008756 -0.020216215 22 6 0.046889832 -0.040691160 0.022651682 23 8 -0.034215396 0.030696072 -0.021078313 ------------------------------------------------------------------- Cartesian Forces: Max 0.046929105 RMS 0.020662244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045895086 RMS 0.006511018 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009979 RMS(Int)= 0.00024401 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277207 0.704193 -1.026121 2 6 0 -1.303057 -1.357092 0.296735 3 6 0 -1.303503 1.357283 0.296915 4 6 0 0.277181 -0.704366 -1.026075 5 1 0 -0.142333 1.348886 -1.802620 6 1 0 -0.142361 -1.349070 -1.802682 7 6 0 -0.845870 -0.698444 1.435962 8 1 0 -0.348722 -1.254154 2.245543 9 6 0 -0.846012 0.698737 1.436036 10 1 0 -0.348932 1.254534 2.245598 11 1 0 -1.153507 2.444299 0.191651 12 1 0 -1.153053 -2.444297 0.191570 13 6 0 -2.401765 0.761440 -0.515787 14 1 0 -2.352660 1.144313 -1.569762 15 1 0 -3.376326 1.129541 -0.088152 16 6 0 -2.401641 -0.761486 -0.515856 17 1 0 -2.352485 -1.144390 -1.569764 18 1 0 -3.376200 -1.129637 -0.088259 19 6 0 1.466852 1.139564 -0.243181 20 8 0 1.949370 2.219513 0.057937 21 8 0 2.154737 -0.000083 0.218601 22 6 0 1.466820 -1.139733 -0.243132 23 8 0 1.949330 -2.219680 0.058008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.914804 0.000000 3 C 2.162312 2.714375 0.000000 4 C 1.408560 2.161719 2.915349 0.000000 5 H 1.092974 3.616198 2.399257 2.234918 0.000000 6 H 2.234944 2.398923 3.616753 1.093059 2.697956 7 C 3.048040 1.393082 2.394341 2.706087 3.895503 8 H 3.864026 2.172373 3.395344 3.376018 4.817264 9 C 2.706265 2.394437 1.393046 3.048319 3.377389 10 H 3.376251 3.395440 2.172356 3.864344 4.054585 11 H 2.560835 3.805782 1.102353 3.666581 2.489883 12 H 3.666253 1.102532 3.806014 2.560388 4.403020 13 C 2.727748 2.521017 1.490534 3.096083 2.665720 14 H 2.721296 3.292795 2.151875 3.260256 2.231954 15 H 3.795920 3.260356 2.120551 4.194166 3.666909 16 C 3.095935 1.490617 2.521048 2.727576 3.348716 17 H 3.260074 2.151827 3.292904 2.721095 3.339972 18 H 4.194031 2.120819 3.260245 3.795727 4.420407 19 C 1.489228 3.767917 2.830896 2.329876 2.250588 20 O 2.503499 4.840187 3.373683 3.538413 2.931704 21 O 2.360181 3.715362 3.715911 2.360180 3.343887 22 C 2.329875 2.830357 3.768479 1.489223 3.348821 23 O 3.538413 3.373288 4.840730 2.503496 4.535599 6 7 8 9 10 6 H 0.000000 7 C 3.377434 0.000000 8 H 4.054592 1.100632 0.000000 9 C 3.895887 1.397181 2.171723 0.000000 10 H 4.817676 2.171769 2.508688 1.100632 0.000000 11 H 4.403343 3.394080 4.306356 2.165648 2.506308 12 H 2.489591 2.165844 2.506431 3.394353 4.306623 13 C 3.348919 2.891607 3.987799 2.496780 3.475991 14 H 3.340155 3.834129 4.932034 3.391658 4.310922 15 H 4.420595 3.473853 4.504944 2.985168 3.824543 16 C 2.665619 2.496797 3.475993 2.891732 3.987930 17 H 2.231769 3.391629 4.310879 3.834242 4.932144 18 H 3.666758 2.985254 3.824625 3.473942 4.505054 19 C 3.348867 3.398011 3.901274 2.891961 3.082906 20 O 4.535640 4.269285 4.704595 3.467864 3.316510 21 O 3.343951 3.312600 3.456659 3.312853 3.457042 22 C 2.250663 2.891821 3.082659 3.398348 3.901698 23 O 2.931774 3.467862 3.316413 4.269667 4.705074 11 12 13 14 15 11 H 0.000000 12 H 4.888596 0.000000 13 C 2.211477 3.512319 0.000000 14 H 2.496098 4.173663 1.122438 0.000000 15 H 2.597653 4.218235 1.126117 1.800910 0.000000 16 C 3.512187 2.211624 1.522926 2.178344 2.170005 17 H 4.173585 2.496135 2.178413 2.288703 2.900722 18 H 4.218024 2.597887 2.169902 2.900574 2.259178 19 C 2.959339 4.460602 3.896599 4.043329 4.845668 20 O 3.113881 5.603036 4.624664 4.723655 5.438053 21 O 4.113417 4.112954 4.677708 4.982420 5.653565 22 C 4.460990 2.958816 4.319115 4.643839 5.350672 23 O 5.603406 3.113371 5.305501 5.698526 6.292953 16 17 18 19 20 16 C 0.000000 17 H 1.122387 0.000000 18 H 1.126117 1.800852 0.000000 19 C 4.318979 4.643662 5.350553 0.000000 20 O 5.305365 5.698351 6.292843 1.220568 0.000000 21 O 4.677579 4.982242 5.653433 1.408979 2.234859 22 C 3.896466 4.043150 4.845506 2.279297 3.407056 23 O 4.624565 4.723505 5.437909 3.407055 4.439193 21 22 23 21 O 0.000000 22 C 1.408982 0.000000 23 O 2.234858 1.220568 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 0.277134 0.704244 -1.026148 2 6 0 -1.302860 -1.357248 0.296709 3 6 0 -1.303662 1.357127 0.296888 4 6 0 0.277292 -0.704315 -1.026101 5 1 0 -0.142491 1.348882 -1.802647 6 1 0 -0.142165 -1.349074 -1.802708 7 6 0 -0.845759 -0.698540 1.435936 8 1 0 -0.348538 -1.254185 2.245516 9 6 0 -0.846084 0.698641 1.436010 10 1 0 -0.349077 1.254503 2.245572 11 1 0 -1.153808 2.444162 0.191625 12 1 0 -1.152714 -2.444433 0.191543 13 6 0 -2.401845 0.761140 -0.515813 14 1 0 -2.352790 1.144019 -1.569788 15 1 0 -3.376454 1.129114 -0.088178 16 6 0 -2.401522 -0.761785 -0.515883 17 1 0 -2.352316 -1.144683 -1.569790 18 1 0 -3.376032 -1.130064 -0.088285 19 6 0 1.466722 1.139771 -0.243207 20 8 0 1.949099 2.219783 0.057910 21 8 0 2.154756 0.000214 0.218574 22 6 0 1.466989 -1.139526 -0.243158 23 8 0 1.949640 -2.219410 0.057982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578246 0.8582003 0.6510051 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 817.5332708177 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.590658518 A.U. after 18 cycles Convg = 0.4508D-08 -V/T = 2.0032 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 -0.010217347 0.003670942 -0.000640065 2 6 0.032382934 -0.015229541 -0.002582412 3 6 0.032452913 0.015132934 -0.002593774 4 6 -0.010281958 -0.003669182 -0.000664505 5 1 0.011914987 -0.012089246 0.011756324 6 1 0.011940925 0.012115990 0.011794069 7 6 -0.000085729 0.006196245 0.017741022 8 1 -0.007003223 0.010284182 -0.016663326 9 6 -0.000095501 -0.006228801 0.017708991 10 1 -0.007004696 -0.010290388 -0.016661764 11 1 -0.003553915 -0.019163565 0.005906060 12 1 -0.003560226 0.019275060 0.005921984 13 6 -0.031674681 0.027575722 -0.021632088 14 1 -0.003532559 -0.005905826 0.024691541 15 1 0.021937078 -0.006681215 -0.010060103 16 6 -0.031647362 -0.027571344 -0.021573711 17 1 -0.003535966 0.005919057 0.024656818 18 1 0.021959794 0.006660304 -0.010043043 19 6 0.046889655 0.040692674 0.022650934 20 8 -0.034214888 -0.030697495 -0.021077898 21 8 -0.045774975 -0.000008779 -0.020216308 22 6 0.046929026 -0.040689310 0.022661938 23 8 -0.034224288 0.030701583 -0.021080684 ------------------------------------------------------------------- Cartesian Forces: Max 0.046929026 RMS 0.020662270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045894924 RMS 0.006510969 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 -- first step. ITU= 0 Eigenvalues --- -0.02619 0.00706 0.00875 0.00933 0.00962 Eigenvalues --- 0.00994 0.01128 0.01717 0.02309 0.02321 Eigenvalues --- 0.02499 0.02663 0.02738 0.02914 0.03066 Eigenvalues --- 0.03534 0.03585 0.03739 0.04079 0.04257 Eigenvalues --- 0.04678 0.05060 0.05509 0.06342 0.06398 Eigenvalues --- 0.06685 0.07289 0.07903 0.08182 0.09214 Eigenvalues --- 0.09287 0.09483 0.09846 0.10752 0.11806 Eigenvalues --- 0.13523 0.13886 0.15716 0.18326 0.20401 Eigenvalues --- 0.22579 0.24507 0.25002 0.25004 0.25627 Eigenvalues --- 0.26423 0.26576 0.27577 0.27677 0.30683 Eigenvalues --- 0.30952 0.30954 0.31513 0.32163 0.32995 Eigenvalues --- 0.33612 0.33613 0.35081 0.38924 0.42933 Eigenvalues --- 0.43080 0.95132 0.95133 Eigenvectors required to have negative eigenvalues: R1 R9 R5 R20 R14 1 -0.35505 -0.35199 -0.24303 -0.24231 -0.19515 R10 R21 R6 R4 R19 1 -0.19079 -0.15071 -0.15000 -0.13602 -0.13601 RFO step: Lambda0=3.370076132D-03 Lambda=-3.55219009D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.01756287 RMS(Int)= 0.00043100 Iteration 2 RMS(Cart)= 0.00042494 RMS(Int)= 0.00012581 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00012581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08627 -0.00250 0.00000 0.08722 0.08701 4.17328 R2 2.66164 -0.00246 0.00000 -0.03423 -0.03451 2.62714 R3 2.06534 -0.01415 0.00000 -0.03518 -0.03528 2.03006 R4 5.11432 0.00127 0.00000 0.05488 0.05490 5.16922 R5 4.83924 -0.00663 0.00000 0.05054 0.05080 4.89004 R6 5.15481 0.00180 0.00000 0.04599 0.04546 5.20027 R7 5.14247 -0.00129 0.00000 0.02054 0.02079 5.16326 R8 2.81424 -0.01062 0.00000 -0.02109 -0.02114 2.79310 R9 4.08635 -0.00260 0.00000 0.08549 0.08526 4.17162 R10 4.53406 -0.00446 0.00000 0.04200 0.04229 4.57635 R11 2.63247 -0.00133 0.00000 -0.02409 -0.02429 2.60818 R12 2.08317 -0.01289 0.00000 -0.03579 -0.03598 2.04719 R13 2.81670 0.01022 0.00000 0.02281 0.02293 2.83963 R14 4.53394 -0.00465 0.00000 0.04353 0.04381 4.57775 R15 2.63248 -0.00119 0.00000 -0.02411 -0.02429 2.60819 R16 2.08317 -0.01311 0.00000 -0.03581 -0.03602 2.04715 R17 2.81670 0.01058 0.00000 0.02298 0.02314 2.83984 R18 2.06534 -0.01428 0.00000 -0.03533 -0.03544 2.02990 R19 5.11441 0.00124 0.00000 0.05469 0.05470 5.16911 R20 4.83927 -0.00685 0.00000 0.04939 0.04963 4.88890 R21 5.15479 0.00186 0.00000 0.04611 0.04559 5.20037 R22 5.14231 -0.00122 0.00000 0.02095 0.02120 5.16351 R23 2.81424 -0.01062 0.00000 -0.02123 -0.02128 2.79296 R24 5.03753 -0.00189 0.00000 0.00622 0.00634 5.04387 R25 5.03749 -0.00216 0.00000 0.00603 0.00614 5.04363 R26 2.07989 -0.02061 0.00000 -0.03834 -0.03834 2.04155 R27 2.64040 -0.01204 0.00000 -0.00582 -0.00596 2.63445 R28 2.07989 -0.02061 0.00000 -0.03833 -0.03833 2.04156 R29 2.12109 -0.02043 0.00000 -0.04793 -0.04796 2.07312 R30 2.12805 -0.02499 0.00000 -0.04996 -0.04996 2.07809 R31 2.87799 0.00738 0.00000 0.03116 0.03141 2.90939 R32 2.12109 -0.02050 0.00000 -0.04799 -0.04803 2.07306 R33 2.12805 -0.02499 0.00000 -0.04989 -0.04989 2.07817 R34 2.30654 -0.04589 0.00000 -0.03206 -0.03206 2.27448 R35 2.66255 -0.01196 0.00000 -0.01395 -0.01381 2.64874 R36 2.66256 -0.01196 0.00000 -0.01383 -0.01370 2.64886 R37 2.30654 -0.04589 0.00000 -0.03202 -0.03202 2.27452 A1 1.87760 0.00024 0.00000 -0.00049 -0.00050 1.87710 A2 0.88526 -0.00106 0.00000 -0.00883 -0.00883 0.87643 A3 1.74570 -0.00247 0.00000 -0.00838 -0.00829 1.73741 A4 2.20170 0.00011 0.00000 0.00615 0.00613 2.20783 A5 1.56875 -0.00090 0.00000 0.00282 0.00280 1.57155 A6 2.31788 -0.00218 0.00000 -0.01326 -0.01320 2.30467 A7 1.59179 0.00092 0.00000 0.00614 0.00614 1.59792 A8 1.73324 0.00035 0.00000 0.00503 0.00501 1.73825 A9 1.86748 0.00286 0.00000 0.01619 0.01623 1.88371 A10 2.08082 0.00158 0.00000 -0.02137 -0.02138 2.05944 A11 1.28967 0.00291 0.00000 0.00011 -0.00001 1.28966 A12 0.91689 0.00282 0.00000 -0.00362 -0.00374 0.91315 A13 2.10329 -0.00325 0.00000 -0.01390 -0.01413 2.08917 A14 0.84576 -0.00161 0.00000 -0.02074 -0.02063 0.82513 A15 0.95472 0.00163 0.00000 -0.00740 -0.00735 0.94737 A16 1.34994 -0.00235 0.00000 -0.01993 -0.01982 1.33012 A17 1.42416 0.00043 0.00000 0.00878 0.00870 1.43287 A18 0.86067 -0.00098 0.00000 -0.01066 -0.01046 0.85021 A19 0.98266 -0.00173 0.00000 -0.00999 -0.00994 0.97272 A20 1.56843 -0.00216 0.00000 -0.01176 -0.01159 1.55684 A21 2.31864 0.00019 0.00000 -0.00599 -0.00622 2.31242 A22 2.54944 -0.00401 0.00000 -0.02282 -0.02279 2.52665 A23 2.15917 -0.00080 0.00000 -0.01519 -0.01515 2.14403 A24 1.42426 0.00302 0.00000 0.00637 0.00637 1.43063 A25 2.09392 0.00241 0.00000 0.00061 0.00037 2.09429 A26 2.09304 0.00077 0.00000 0.00971 0.00950 2.10253 A27 2.02907 -0.00421 0.00000 -0.00086 -0.00076 2.02831 A28 2.15917 -0.00083 0.00000 -0.01595 -0.01590 2.14327 A29 1.42426 0.00297 0.00000 0.00621 0.00621 1.43046 A30 2.09391 0.00249 0.00000 0.00080 0.00056 2.09447 A31 2.09303 0.00044 0.00000 0.00958 0.00933 2.10235 A32 2.02907 -0.00393 0.00000 -0.00030 -0.00019 2.02887 A33 1.87756 0.00009 0.00000 -0.00062 -0.00063 1.87692 A34 2.20171 -0.00029 0.00000 0.00595 0.00591 2.20762 A35 1.56869 -0.00097 0.00000 0.00278 0.00276 1.57146 A36 2.31783 -0.00225 0.00000 -0.01329 -0.01323 2.30460 A37 1.59178 0.00098 0.00000 0.00617 0.00617 1.59795 A38 1.73325 0.00040 0.00000 0.00507 0.00507 1.73831 A39 1.86748 0.00288 0.00000 0.01631 0.01635 1.88384 A40 0.88528 -0.00110 0.00000 -0.00891 -0.00891 0.87637 A41 1.74568 -0.00243 0.00000 -0.00840 -0.00832 1.73736 A42 2.08083 0.00174 0.00000 -0.02134 -0.02133 2.05950 A43 1.28971 0.00318 0.00000 0.00012 0.00001 1.28972 A44 0.91688 0.00263 0.00000 -0.00375 -0.00390 0.91298 A45 2.10329 -0.00290 0.00000 -0.01378 -0.01398 2.08932 A46 0.84575 -0.00160 0.00000 -0.02068 -0.02056 0.82519 A47 0.95472 0.00163 0.00000 -0.00738 -0.00734 0.94738 A48 1.34994 -0.00235 0.00000 -0.01995 -0.01984 1.33011 A49 1.42417 0.00046 0.00000 0.00873 0.00866 1.43282 A50 0.86067 -0.00108 0.00000 -0.01077 -0.01057 0.85010 A51 0.98268 -0.00180 0.00000 -0.01015 -0.01010 0.97258 A52 1.56840 -0.00215 0.00000 -0.01179 -0.01162 1.55678 A53 2.31863 0.00016 0.00000 -0.00609 -0.00633 2.31230 A54 2.54943 -0.00407 0.00000 -0.02301 -0.02299 2.52644 A55 2.10717 -0.00213 0.00000 -0.00738 -0.00727 2.09989 A56 2.06327 0.00225 0.00000 0.00896 0.00902 2.07228 A57 2.07222 -0.00052 0.00000 -0.01330 -0.01327 2.05895 A58 1.57286 0.00098 0.00000 -0.00271 -0.00269 1.57018 A59 2.10012 -0.00045 0.00000 -0.00282 -0.00301 2.09711 A60 1.57288 0.00089 0.00000 -0.00289 -0.00288 1.57000 A61 2.07220 -0.00044 0.00000 -0.01342 -0.01338 2.05883 A62 2.06327 0.00229 0.00000 0.00922 0.00928 2.07254 A63 2.10716 -0.00217 0.00000 -0.00758 -0.00747 2.09969 A64 2.10012 -0.00044 0.00000 -0.00285 -0.00304 2.09708 A65 2.75943 -0.00054 0.00000 0.01021 0.01016 2.76959 A66 1.54980 -0.00090 0.00000 -0.00610 -0.00609 1.54370 A67 1.92130 0.00052 0.00000 0.00854 0.00844 1.92975 A68 1.87546 0.00100 0.00000 -0.00530 -0.00526 1.87020 A69 1.98199 -0.00339 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0.00006 -0.00003 0.00000 -0.00005 -0.00005 0.00000 D178 0.00920 0.00185 0.00000 0.02018 0.02054 0.02974 D179 -3.12434 0.00114 0.00000 0.01173 0.01142 -3.11292 D180 -0.00919 -0.00184 0.00000 -0.02013 -0.02050 -0.02969 D181 3.12435 -0.00115 0.00000 -0.01190 -0.01161 3.11274 Item Value Threshold Converged? Maximum Force 0.045889 0.000450 NO RMS Force 0.006510 0.000300 NO Maximum Displacement 0.096902 0.001800 NO RMS Displacement 0.017532 0.001200 NO Predicted change in Energy=-1.559945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302960 0.695056 -1.029022 2 6 0 -1.309148 -1.360437 0.324378 3 6 0 -1.309739 1.360966 0.324792 4 6 0 0.302987 -0.695165 -1.028987 5 1 0 -0.117101 1.334019 -1.783553 6 1 0 -0.117173 -1.333946 -1.783496 7 6 0 -0.858450 -0.696936 1.447570 8 1 0 -0.362692 -1.239636 2.239304 9 6 0 -0.858500 0.697154 1.447587 10 1 0 -0.362556 1.239849 2.239212 11 1 0 -1.151845 2.428176 0.226369 12 1 0 -1.151613 -2.427737 0.226165 13 6 0 -2.400878 0.769657 -0.522622 14 1 0 -2.340316 1.150392 -1.549700 15 1 0 -3.357606 1.129186 -0.116792 16 6 0 -2.400905 -0.769928 -0.522597 17 1 0 -2.340390 -1.150814 -1.549585 18 1 0 -3.357637 -1.129571 -0.116765 19 6 0 1.476703 1.150085 -0.254494 20 8 0 1.899301 2.246404 0.006576 21 8 0 2.131812 -0.000072 0.206597 22 6 0 1.476577 -1.150265 -0.254416 23 8 0 1.899278 -2.246568 0.006643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.942046 0.000000 3 C 2.208403 2.721403 0.000000 4 C 1.390222 2.207524 2.943005 0.000000 5 H 1.074263 3.622767 2.422442 2.205319 0.000000 6 H 2.205128 2.421702 3.623484 1.074177 2.667965 7 C 3.069206 1.380189 2.387311 2.735375 3.887741 8 H 3.855915 2.139465 3.365321 3.379542 4.781986 9 C 2.735432 2.387124 1.380193 3.069369 3.375727 10 H 3.379506 3.365131 2.139353 3.855950 4.031346 11 H 2.587695 3.793143 1.083307 3.667113 2.511505 12 H 3.666485 1.083325 3.793284 2.587097 4.388620 13 C 2.751862 2.539012 1.502778 3.116568 2.669099 14 H 2.732278 3.298445 2.149454 3.265620 2.243009 15 H 3.797417 3.254079 2.107719 4.190501 3.649784 16 C 3.116654 1.502665 2.539571 2.751918 3.351472 17 H 3.265810 2.149218 3.299177 2.732412 3.342476 18 H 4.190638 2.108131 3.254480 3.797503 4.398697 19 C 1.478045 3.794572 2.853822 2.320000 2.216318 20 O 2.455086 4.837814 3.344129 3.503346 2.846556 21 O 2.314014 3.701982 3.702791 2.313963 3.286047 22 C 2.320044 2.852970 3.795434 1.477968 3.324115 23 O 3.503425 3.343678 4.838730 2.455102 4.482320 6 7 8 9 10 6 H 0.000000 7 C 3.375657 0.000000 8 H 4.031388 1.080343 0.000000 9 C 3.887779 1.394090 2.150301 0.000000 10 H 4.781925 2.150289 2.479485 1.080346 0.000000 11 H 4.389039 3.368046 4.257641 2.138659 2.467111 12 H 2.511012 2.138562 2.467125 3.367897 4.257482 13 C 3.351158 2.900282 3.977398 2.503180 3.464616 14 H 3.341999 3.819971 4.896916 3.374157 4.274973 15 H 4.398332 3.468102 4.486871 2.979843 3.812260 16 C 2.668973 2.503209 3.464540 2.900512 3.977645 17 H 2.242977 3.374180 4.274910 3.820212 4.897150 18 H 3.649708 2.979976 3.812201 3.468401 4.487237 19 C 3.323958 3.429497 3.913204 2.924962 3.099919 20 O 4.482122 4.283095 4.717431 3.475940 3.333739 21 O 3.285973 3.311691 3.448328 3.311819 3.448304 22 C 2.216272 2.924827 3.099925 3.429630 3.913213 23 O 2.846673 3.476017 3.333946 4.283358 4.717558 11 12 13 14 15 11 H 0.000000 12 H 4.855913 0.000000 13 C 2.207205 3.513499 0.000000 14 H 2.489903 4.167700 1.097049 0.000000 15 H 2.582734 4.199491 1.099676 1.757429 0.000000 16 C 3.514110 2.206742 1.539585 2.178587 2.164853 17 H 4.168431 2.489380 2.178651 2.301206 2.878545 18 H 4.200098 2.582515 2.164989 2.878624 2.258757 19 C 2.962095 4.465410 3.905413 4.030780 4.836315 20 O 3.064448 5.586043 4.577376 4.647320 5.375730 21 O 4.084015 4.083481 4.655053 4.940453 5.613690 22 C 4.465982 2.961465 4.335054 4.641062 5.346416 23 O 5.586668 3.064139 5.279117 5.651168 6.248662 16 17 18 19 20 16 C 0.000000 17 H 1.097014 0.000000 18 H 1.099718 1.757332 0.000000 19 C 4.335225 4.641292 5.346648 0.000000 20 O 5.279210 5.651345 6.248825 1.203603 0.000000 21 O 4.655097 4.940543 5.613767 1.401654 2.267316 22 C 3.905310 4.030719 4.836218 2.300350 3.432808 23 O 4.577351 4.647290 5.375693 3.432785 4.492971 21 22 23 21 O 0.000000 22 C 1.401717 0.000000 23 O 2.267333 1.203623 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 0.327096 0.695022 -1.017225 2 6 0 -1.307023 -1.360532 0.309421 3 6 0 -1.307885 1.360871 0.309623 4 6 0 0.327258 -0.695200 -1.017086 5 1 0 -0.080463 1.333888 -1.778662 6 1 0 -0.080276 -1.334077 -1.778408 7 6 0 -0.875068 -0.696905 1.439880 8 1 0 -0.392448 -1.239499 2.239762 9 6 0 -0.875254 0.697185 1.439793 10 1 0 -0.392552 1.239986 2.239489 11 1 0 -1.148485 2.428089 0.213752 12 1 0 -1.147777 -2.427824 0.213912 13 6 0 -2.384771 0.769393 -0.555716 14 1 0 -2.307230 1.150059 -1.581678 15 1 0 -3.348129 1.128857 -0.165826 16 6 0 -2.384649 -0.770192 -0.555577 17 1 0 -2.307082 -1.151147 -1.581393 18 1 0 -3.347941 -1.129900 -0.165632 19 6 0 1.487796 1.150222 -0.223382 20 8 0 1.905902 2.246601 0.044575 21 8 0 2.135285 0.000163 0.248589 22 6 0 1.487893 -1.150128 -0.223135 23 8 0 1.906315 -2.246370 0.044975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2417456 0.8652618 0.6521738 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 818.8662716724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.605646976 A.U. after 16 cycles Convg = 0.3404D-08 -V/T = 2.0024 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 -0.006413320 -0.004755819 -0.004590174 2 6 0.018243810 -0.004636482 -0.001441457 3 6 0.018380313 0.004343129 -0.001559215 4 6 -0.006551668 0.004838496 -0.004554240 5 1 0.003424821 -0.004581020 0.003874136 6 1 0.003419640 0.004523598 0.003823459 7 6 -0.004428782 -0.000007066 0.006391562 8 1 -0.000486391 0.003386281 -0.006055041 9 6 -0.004448124 0.000094730 0.006435509 10 1 -0.000502358 -0.003390678 -0.006036443 11 1 -0.001739084 -0.006498260 0.003844330 12 1 -0.001685120 0.006499499 0.003847536 13 6 -0.014399698 0.012390620 -0.009964402 14 1 -0.001155492 -0.001833694 0.010115238 15 1 0.008312191 -0.002733931 -0.003181876 16 6 -0.014303507 -0.012249212 -0.009961074 17 1 -0.001153079 0.001857801 0.010073790 18 1 0.008377833 0.002740283 -0.003139435 19 6 0.017431009 0.014595889 0.009868950 20 8 -0.011393056 -0.017302198 -0.007684848 21 8 -0.015050995 -0.000026786 -0.002300069 22 6 0.017562342 -0.014598921 0.009886609 23 8 -0.011441283 0.017343740 -0.007692845 ------------------------------------------------------------------- Cartesian Forces: Max 0.018380313 RMS 0.008568694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021483906 RMS 0.002565553 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 --- -0.03353 0.00696 0.00856 0.00912 0.00980 Eigenvalues --- 0.00997 0.01061 0.01724 0.02325 0.02352 Eigenvalues --- 0.02463 0.02674 0.02741 0.02896 0.03056 Eigenvalues --- 0.03465 0.03595 0.03696 0.04086 0.04271 Eigenvalues --- 0.04723 0.05052 0.05542 0.06418 0.06526 Eigenvalues --- 0.06873 0.07440 0.07967 0.08254 0.09261 Eigenvalues --- 0.09319 0.09457 0.09883 0.10804 0.11939 Eigenvalues --- 0.13521 0.13822 0.16278 0.18515 0.20900 Eigenvalues --- 0.22752 0.24073 0.25004 0.25648 0.26126 Eigenvalues --- 0.26719 0.27020 0.27769 0.27941 0.30679 Eigenvalues --- 0.30954 0.31037 0.31570 0.32373 0.33168 Eigenvalues --- 0.33613 0.33844 0.35841 0.38868 0.42975 Eigenvalues --- 0.43000 0.94650 0.95133 Eigenvectors required to have negative eigenvalues: R1 R9 R5 R20 R14 1 -0.34990 -0.34732 -0.25326 -0.25276 -0.19276 R10 R21 R6 R4 R19 1 -0.18906 -0.15309 -0.15270 -0.14088 -0.14069 RFO step: Lambda0=2.143406415D-04 Lambda=-7.06683104D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01163883 RMS(Int)= 0.00039602 Iteration 2 RMS(Cart)= 0.00032863 RMS(Int)= 0.00017423 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00017423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17328 -0.00122 0.00000 0.02297 0.02300 4.19628 R2 2.62714 -0.00722 0.00000 -0.03628 -0.03665 2.59049 R3 2.03006 -0.00452 0.00000 -0.01864 -0.01868 2.01138 R4 5.16922 0.00003 0.00000 0.04652 0.04640 5.21562 R5 4.89004 -0.00174 0.00000 0.02880 0.02886 4.91890 R6 5.20027 0.00082 0.00000 0.02306 0.02291 5.22317 R7 5.16326 -0.00009 0.00000 0.01418 0.01429 5.17755 R8 2.79310 -0.00046 0.00000 0.00367 0.00363 2.79673 R9 4.17162 -0.00124 0.00000 0.02146 0.02149 4.19311 R10 4.57635 -0.00172 0.00000 0.00990 0.01000 4.58636 R11 2.60818 -0.00155 0.00000 -0.01258 -0.01261 2.59557 R12 2.04719 -0.00492 0.00000 -0.01965 -0.01967 2.02752 R13 2.83963 0.00531 0.00000 0.02703 0.02708 2.86671 R14 4.57775 -0.00183 0.00000 0.01098 0.01109 4.58884 R15 2.60819 -0.00151 0.00000 -0.01272 -0.01275 2.59544 R16 2.04715 -0.00500 0.00000 -0.01965 -0.01967 2.02748 R17 2.83984 0.00545 0.00000 0.02680 0.02686 2.86670 R18 2.02990 -0.00453 0.00000 -0.01840 -0.01844 2.01146 R19 5.16911 0.00001 0.00000 0.04572 0.04559 5.21470 R20 4.88890 -0.00182 0.00000 0.02742 0.02749 4.91639 R21 5.20037 0.00083 0.00000 0.02224 0.02210 5.22247 R22 5.16351 -0.00007 0.00000 0.01391 0.01401 5.17752 R23 2.79296 -0.00042 0.00000 0.00386 0.00381 2.79677 R24 5.04387 -0.00124 0.00000 0.00449 0.00451 5.04837 R25 5.04363 -0.00136 0.00000 0.00390 0.00392 5.04754 R26 2.04155 -0.00636 0.00000 -0.01795 -0.01795 2.02360 R27 2.63445 -0.00362 0.00000 -0.00600 -0.00598 2.62847 R28 2.04156 -0.00636 0.00000 -0.01793 -0.01793 2.02363 R29 2.07312 -0.00815 0.00000 -0.03195 -0.03203 2.04110 R30 2.07809 -0.00930 0.00000 -0.03111 -0.03111 2.04698 R31 2.90939 0.00441 0.00000 0.03352 0.03373 2.94313 R32 2.07306 -0.00815 0.00000 -0.03187 -0.03194 2.04111 R33 2.07817 -0.00934 0.00000 -0.03131 -0.03131 2.04685 R34 2.27448 -0.02143 0.00000 -0.02609 -0.02609 2.24839 R35 2.64874 -0.00654 0.00000 -0.01834 -0.01823 2.63051 R36 2.64886 -0.00659 0.00000 -0.01846 -0.01835 2.63051 R37 2.27452 -0.02148 0.00000 -0.02618 -0.02618 2.24834 A1 1.87710 0.00080 0.00000 0.00233 0.00229 1.87939 A2 0.87643 -0.00029 0.00000 -0.00411 -0.00407 0.87236 A3 1.73741 -0.00138 0.00000 -0.01312 -0.01301 1.72439 A4 2.20783 0.00015 0.00000 0.00321 0.00326 2.21110 A5 1.57155 0.00036 0.00000 0.00283 0.00284 1.57439 A6 2.30467 -0.00023 0.00000 -0.00557 -0.00564 2.29904 A7 1.59792 0.00110 0.00000 0.00652 0.00655 1.60447 A8 1.73825 0.00100 0.00000 0.00859 0.00855 1.74681 A9 1.88371 0.00001 0.00000 0.00029 0.00010 1.88380 A10 2.05944 0.00025 0.00000 -0.00973 -0.00971 2.04973 A11 1.28966 0.00107 0.00000 0.00699 0.00694 1.29660 A12 0.91315 0.00064 0.00000 -0.00131 -0.00128 0.91187 A13 2.08917 -0.00027 0.00000 0.00174 0.00179 2.09095 A14 0.82513 -0.00091 0.00000 -0.01487 -0.01481 0.81033 A15 0.94737 0.00085 0.00000 -0.00409 -0.00405 0.94333 A16 1.33012 -0.00085 0.00000 -0.01291 -0.01285 1.31727 A17 1.43287 -0.00053 0.00000 -0.00359 -0.00361 1.42926 A18 0.85021 -0.00023 0.00000 -0.00262 -0.00256 0.84765 A19 0.97272 -0.00071 0.00000 -0.00407 -0.00405 0.96868 A20 1.55684 -0.00087 0.00000 -0.01254 -0.01238 1.54445 A21 2.31242 -0.00014 0.00000 -0.00925 -0.00916 2.30326 A22 2.52665 -0.00158 0.00000 -0.01668 -0.01651 2.51014 A23 2.14403 0.00011 0.00000 0.01141 0.01141 2.15543 A24 1.43063 0.00159 0.00000 0.01715 0.01722 1.44785 A25 2.09429 0.00061 0.00000 -0.00817 -0.00845 2.08584 A26 2.10253 0.00069 0.00000 -0.00051 -0.00054 2.10199 A27 2.02831 -0.00186 0.00000 0.00067 0.00071 2.02902 A28 2.14327 0.00011 0.00000 0.01101 0.01101 2.15428 A29 1.43046 0.00157 0.00000 0.01716 0.01723 1.44769 A30 2.09447 0.00064 0.00000 -0.00824 -0.00852 2.08595 A31 2.10235 0.00059 0.00000 0.00002 -0.00001 2.10234 A32 2.02887 -0.00178 0.00000 0.00038 0.00043 2.02930 A33 1.87692 0.00076 0.00000 0.00272 0.00268 1.87960 A34 2.20762 -0.00004 0.00000 0.00297 0.00302 2.21064 A35 1.57146 0.00033 0.00000 0.00302 0.00303 1.57449 A36 2.30460 -0.00024 0.00000 -0.00506 -0.00513 2.29947 A37 1.59795 0.00112 0.00000 0.00667 0.00670 1.60465 A38 1.73831 0.00101 0.00000 0.00862 0.00859 1.74690 A39 1.88384 0.00001 0.00000 0.00019 0.00000 1.88384 A40 0.87637 -0.00030 0.00000 -0.00392 -0.00389 0.87249 A41 1.73736 -0.00136 0.00000 -0.01316 -0.01305 1.72432 A42 2.05950 0.00033 0.00000 -0.00952 -0.00951 2.04999 A43 1.28972 0.00119 0.00000 0.00710 0.00705 1.29677 A44 0.91298 0.00055 0.00000 -0.00129 -0.00127 0.91171 A45 2.08932 -0.00010 0.00000 0.00187 0.00192 2.09123 A46 0.82519 -0.00090 0.00000 -0.01465 -0.01459 0.81060 A47 0.94738 0.00084 0.00000 -0.00402 -0.00397 0.94341 A48 1.33011 -0.00085 0.00000 -0.01275 -0.01269 1.31742 A49 1.43282 -0.00052 0.00000 -0.00358 -0.00360 1.42923 A50 0.85010 -0.00026 0.00000 -0.00231 -0.00225 0.84785 A51 0.97258 -0.00072 0.00000 -0.00374 -0.00372 0.96886 A52 1.55678 -0.00086 0.00000 -0.01266 -0.01251 1.54427 A53 2.31230 -0.00015 0.00000 -0.00914 -0.00905 2.30324 A54 2.52644 -0.00159 0.00000 -0.01646 -0.01629 2.51015 A55 2.09989 -0.00078 0.00000 -0.00241 -0.00268 2.09721 A56 2.07228 0.00073 0.00000 0.00344 0.00334 2.07562 A57 2.05895 -0.00029 0.00000 -0.01862 -0.01866 2.04029 A58 1.57018 -0.00033 0.00000 -0.00271 -0.00272 1.56745 A59 2.09711 -0.00025 0.00000 -0.00738 -0.00776 2.08935 A60 1.57000 -0.00037 0.00000 -0.00313 -0.00315 1.56686 A61 2.05883 -0.00025 0.00000 -0.01848 -0.01852 2.04030 A62 2.07254 0.00072 0.00000 0.00328 0.00318 2.07573 A63 2.09969 -0.00078 0.00000 -0.00224 -0.00250 2.09720 A64 2.09708 -0.00025 0.00000 -0.00738 -0.00777 2.08931 A65 2.76959 -0.00007 0.00000 0.00109 0.00112 2.77071 A66 1.54370 -0.00110 0.00000 -0.00681 -0.00683 1.53687 A67 1.92975 -0.00009 0.00000 -0.00185 -0.00185 1.92790 A68 1.87020 0.00061 0.00000 -0.00040 -0.00040 1.86980 A69 1.97521 -0.00194 0.00000 -0.01127 -0.01128 1.96393 A70 0.97290 0.00099 0.00000 0.00277 0.00286 0.97576 A71 2.58607 0.00073 0.00000 0.00544 0.00547 2.59154 A72 1.78387 -0.00161 0.00000 -0.00864 -0.00868 1.77519 A73 1.85466 -0.00066 0.00000 -0.00226 -0.00230 1.85236 A74 1.92524 0.00111 0.00000 0.01162 0.01166 1.93690 A75 1.90384 0.00105 0.00000 0.00441 0.00439 1.90823 A76 1.97466 -0.00204 0.00000 -0.01075 -0.01078 1.96388 A77 1.92959 -0.00001 0.00000 -0.00186 -0.00185 1.92774 A78 1.87084 0.00061 0.00000 -0.00069 -0.00070 1.87014 A79 1.54361 -0.00113 0.00000 -0.00639 -0.00642 1.53719 A80 2.76956 -0.00009 0.00000 0.00060 0.00064 2.77019 A81 1.78370 -0.00169 0.00000 -0.00830 -0.00835 1.77536 A82 0.97297 0.00097 0.00000 0.00290 0.00299 0.97596 A83 2.58610 0.00078 0.00000 0.00526 0.00529 2.59139 A84 1.92537 0.00109 0.00000 0.01134 0.01139 1.93675 A85 1.90398 0.00109 0.00000 0.00429 0.00427 1.90825 A86 1.85451 -0.00065 0.00000 -0.00209 -0.00213 1.85238 A87 2.30892 -0.00556 0.00000 -0.01998 -0.01978 2.28914 A88 1.86599 -0.00114 0.00000 -0.00081 -0.00205 1.86394 A89 2.10827 0.00669 0.00000 0.02074 0.02087 2.12915 A90 1.92480 0.00221 0.00000 -0.00166 -0.00271 1.92209 A91 1.86594 -0.00114 0.00000 -0.00080 -0.00204 1.86390 A92 2.30906 -0.00558 0.00000 -0.02012 -0.01992 2.28914 A93 2.10819 0.00672 0.00000 0.02088 0.02101 2.12920 D1 0.00001 0.00001 0.00000 -0.00009 -0.00009 -0.00008 D2 1.76105 0.00151 0.00000 0.00225 0.00226 1.76331 D3 -0.43392 0.00078 0.00000 0.01079 0.01075 -0.42316 D4 -0.01354 -0.00018 0.00000 -0.00785 -0.00772 -0.02125 D5 0.51322 0.00162 0.00000 0.00674 0.00676 0.51998 D6 0.89282 -0.00006 0.00000 -0.00198 -0.00196 0.89086 D7 -1.85986 0.00122 0.00000 0.01358 0.01355 -1.84632 D8 -1.76116 -0.00153 0.00000 -0.00210 -0.00211 -1.76327 D9 -0.00012 -0.00003 0.00000 0.00024 0.00024 0.00012 D10 -2.19509 -0.00075 0.00000 0.00878 0.00874 -2.18636 D11 -1.77471 -0.00172 0.00000 -0.00985 -0.00974 -1.78445 D12 -1.24795 0.00008 0.00000 0.00473 0.00474 -1.24321 D13 -0.86835 -0.00159 0.00000 -0.00399 -0.00398 -0.87233 D14 2.66215 -0.00031 0.00000 0.01157 0.01153 2.67368 D15 0.43393 -0.00077 0.00000 -0.01098 -0.01094 0.42299 D16 2.19497 0.00073 0.00000 -0.00864 -0.00859 2.18638 D17 0.00000 0.00000 0.00000 -0.00010 -0.00009 -0.00009 D18 0.42038 -0.00096 0.00000 -0.01873 -0.01856 0.40181 D19 0.94714 0.00084 0.00000 -0.00414 -0.00409 0.94305 D20 1.32674 -0.00084 0.00000 -0.01287 -0.01281 1.31393 D21 -1.42594 0.00044 0.00000 0.00269 0.00270 -1.42325 D22 0.01363 0.00018 0.00000 0.00760 0.00746 0.02109 D23 1.77467 0.00169 0.00000 0.00993 0.00981 1.78448 D24 -0.42030 0.00096 0.00000 0.01848 0.01831 -0.40199 D25 0.00008 0.00000 0.00000 -0.00016 -0.00016 -0.00008 D26 0.52684 0.00180 0.00000 0.01443 0.01431 0.54116 D27 0.90644 0.00012 0.00000 0.00570 0.00560 0.91203 D28 -1.84624 0.00140 0.00000 0.02126 0.02110 -1.82514 D29 -0.51320 -0.00161 0.00000 -0.00685 -0.00687 -0.52007 D30 1.24784 -0.00011 0.00000 -0.00452 -0.00452 1.24332 D31 -0.94713 -0.00083 0.00000 0.00403 0.00398 -0.94315 D32 -0.52675 -0.00180 0.00000 -0.01461 -0.01449 -0.54125 D33 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D34 0.37960 -0.00168 0.00000 -0.00874 -0.00873 0.37087 D35 -2.37308 -0.00040 0.00000 0.00682 0.00677 -2.36631 D36 -0.89284 0.00007 0.00000 0.00199 0.00197 -0.89087 D37 0.86821 0.00157 0.00000 0.00433 0.00431 0.87252 D38 -1.32677 0.00084 0.00000 0.01287 0.01281 -1.31395 D39 -0.90639 -0.00012 0.00000 -0.00577 -0.00566 -0.91205 D40 -0.37963 0.00168 0.00000 0.00882 0.00882 -0.37081 D41 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00007 D42 -2.75271 0.00128 0.00000 0.01566 0.01560 -2.73711 D43 1.85995 -0.00121 0.00000 -0.01384 -0.01381 1.84614 D44 -2.66219 0.00029 0.00000 -0.01151 -0.01147 -2.67366 D45 1.42602 -0.00044 0.00000 -0.00297 -0.00297 1.42306 D46 1.84640 -0.00140 0.00000 -0.02160 -0.02144 1.82496 D47 2.37316 0.00040 0.00000 -0.00701 -0.00696 2.36620 D48 2.75276 -0.00128 0.00000 -0.01574 -0.01568 2.73708 D49 0.00008 0.00000 0.00000 -0.00018 -0.00018 -0.00010 D50 0.00000 -0.00001 0.00000 0.00019 0.00019 0.00019 D51 2.17523 -0.00063 0.00000 -0.01737 -0.01741 2.15782 D52 2.31048 0.00057 0.00000 0.00146 0.00153 2.31201 D53 -1.79747 -0.00006 0.00000 -0.01611 -0.01607 -1.81354 D54 2.71645 0.00049 0.00000 0.01051 0.01058 2.72704 D55 -1.39150 -0.00014 0.00000 -0.00705 -0.00702 -1.39851 D56 1.60367 0.00107 0.00000 0.00628 0.00631 1.60998 D57 -2.50428 0.00045 0.00000 -0.01129 -0.01129 -2.51557 D58 1.74308 0.00097 0.00000 0.00888 0.00884 1.75193 D59 -2.36487 0.00035 0.00000 -0.00869 -0.00876 -2.37363 D60 -1.88670 0.00001 0.00000 0.00015 0.00035 -1.88635 D61 0.28853 -0.00061 0.00000 -0.01741 -0.01725 0.27128 D62 2.55040 -0.00036 0.00000 -0.00631 -0.00638 2.54401 D63 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D64 0.99819 -0.00004 0.00000 -0.00494 -0.00498 0.99321 D65 -1.55223 0.00031 0.00000 0.00140 0.00144 -1.55079 D66 -0.07119 0.00165 0.00000 0.01211 0.01206 -0.05912 D67 -2.62160 0.00200 0.00000 0.01845 0.01848 -2.60312 D68 0.52124 -0.00144 0.00000 -0.00901 -0.00882 0.51242 D69 -2.02917 -0.00109 0.00000 -0.00266 -0.00241 -2.03158 D70 -1.20223 0.00018 0.00000 -0.00581 -0.00599 -1.20822 D71 1.93812 -0.00058 0.00000 -0.05201 -0.05212 1.88600 D72 3.12492 -0.00012 0.00000 -0.00298 -0.00314 3.12178 D73 -0.01791 -0.00088 0.00000 -0.04918 -0.04927 -0.06719 D74 0.42445 0.00004 0.00000 -0.01430 -0.01442 0.41004 D75 -2.71838 -0.00073 0.00000 -0.06050 -0.06055 -2.77893 D76 -1.63159 0.00009 0.00000 -0.00121 -0.00133 -1.63293 D77 1.50875 -0.00068 0.00000 -0.04740 -0.04747 1.46129 D78 -0.81279 -0.00075 0.00000 -0.01449 -0.01459 -0.82737 D79 2.32756 -0.00151 0.00000 -0.06068 -0.06072 2.26684 D80 -1.24581 0.00146 0.00000 0.00099 0.00070 -1.24511 D81 1.89454 0.00070 0.00000 -0.04520 -0.04543 1.84911 D82 -0.72149 -0.00074 0.00000 -0.01454 -0.01451 -0.73600 D83 2.41886 -0.00150 0.00000 -0.06073 -0.06065 2.35821 D84 -1.77033 -0.00055 0.00000 0.02134 0.02134 -1.74899 D85 1.19317 -0.00248 0.00000 -0.01974 -0.01990 1.17327 D86 -0.01793 0.00220 0.00000 0.04689 0.04682 0.02889 D87 2.94557 0.00027 0.00000 0.00581 0.00557 2.95115 D88 2.75075 0.00008 0.00000 0.02229 0.02234 2.77309 D89 -0.56894 -0.00185 0.00000 -0.01879 -0.01890 -0.58784 D90 0.53959 0.00098 0.00000 0.01385 0.01387 0.55346 D91 2.70902 0.00087 0.00000 0.01936 0.01942 2.72843 D92 -1.56002 0.00044 0.00000 0.01552 0.01554 -1.54448 D93 -2.96140 -0.00058 0.00000 -0.01168 -0.01172 -2.97312 D94 -0.79198 -0.00069 0.00000 -0.00617 -0.00618 -0.79815 D95 1.22217 -0.00112 0.00000 -0.01001 -0.01005 1.21212 D96 -2.01670 -0.00133 0.00000 -0.00766 -0.00769 -2.02438 D97 -1.19322 0.00244 0.00000 0.01976 0.01991 -1.17330 D98 1.77052 0.00051 0.00000 -0.02130 -0.02132 1.74920 D99 -2.94500 -0.00028 0.00000 -0.00547 -0.00522 -2.95022 D100 0.01874 -0.00222 0.00000 -0.04653 -0.04646 -0.02771 D101 0.56765 0.00182 0.00000 0.01881 0.01893 0.58657 D102 -2.75180 -0.00011 0.00000 -0.02225 -0.02230 -2.77410 D103 -2.70810 -0.00091 0.00000 -0.01902 -0.01908 -2.72718 D104 1.56104 -0.00043 0.00000 -0.01515 -0.01517 1.54586 D105 -0.53831 -0.00097 0.00000 -0.01353 -0.01355 -0.55186 D106 0.79117 0.00064 0.00000 0.00615 0.00615 0.79732 D107 -1.22288 0.00113 0.00000 0.01002 0.01006 -1.21282 D108 2.96096 0.00059 0.00000 0.01164 0.01168 2.97264 D109 -0.53148 -0.00061 0.00000 -0.00160 -0.00159 -0.53306 D110 -2.17542 0.00061 0.00000 0.01753 0.01757 -2.15785 D111 0.00000 -0.00001 0.00000 0.00019 0.00019 0.00019 D112 1.79759 0.00025 0.00000 0.01632 0.01629 1.81388 D113 -2.31018 -0.00036 0.00000 -0.00103 -0.00109 -2.31127 D114 1.39140 0.00011 0.00000 0.00685 0.00681 1.39821 D115 -2.71637 -0.00051 0.00000 -0.01050 -0.01057 -2.72694 D116 2.50400 -0.00052 0.00000 0.01139 0.01140 2.51539 D117 -1.60377 -0.00113 0.00000 -0.00595 -0.00599 -1.60976 D118 2.36460 -0.00039 0.00000 0.00886 0.00894 2.37353 D119 -1.74317 -0.00100 0.00000 -0.00848 -0.00845 -1.75162 D120 -0.28857 0.00059 0.00000 0.01744 0.01728 -0.27129 D121 1.88684 -0.00002 0.00000 0.00010 -0.00010 1.88674 D122 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D123 -2.55051 0.00036 0.00000 0.00685 0.00693 -2.54359 D124 1.55206 -0.00037 0.00000 -0.00122 -0.00125 1.55081 D125 -0.99844 0.00000 0.00000 0.00561 0.00565 -0.99279 D126 2.62155 -0.00203 0.00000 -0.01811 -0.01813 2.60341 D127 0.07105 -0.00167 0.00000 -0.01128 -0.01124 0.05981 D128 2.02930 0.00111 0.00000 0.00280 0.00254 2.03184 D129 -0.52120 0.00148 0.00000 0.00962 0.00944 -0.51176 D130 0.01778 0.00089 0.00000 0.04947 0.04957 0.06735 D131 -3.12478 0.00013 0.00000 0.00300 0.00316 -3.12161 D132 -1.93808 0.00062 0.00000 0.05192 0.05204 -1.88605 D133 1.20254 -0.00014 0.00000 0.00546 0.00563 1.20818 D134 2.71832 0.00064 0.00000 0.06029 0.06035 2.77867 D135 -0.42424 -0.00012 0.00000 0.01383 0.01395 -0.41030 D136 -1.50876 0.00071 0.00000 0.04747 0.04753 -1.46122 D137 1.63187 -0.00006 0.00000 0.00101 0.00113 1.63300 D138 -2.32762 0.00153 0.00000 0.06050 0.06054 -2.26709 D139 0.81300 0.00077 0.00000 0.01404 0.01414 0.82714 D140 -1.89477 -0.00073 0.00000 0.04529 0.04552 -1.84925 D141 1.24586 -0.00149 0.00000 -0.00117 -0.00088 1.24497 D142 -2.41903 0.00148 0.00000 0.06071 0.06063 -2.35840 D143 0.72160 0.00072 0.00000 0.01424 0.01423 0.73582 D144 -0.82014 0.00131 0.00000 0.01313 0.01326 -0.80687 D145 0.00049 -0.00002 0.00000 0.00005 0.00005 0.00055 D146 -2.96352 0.00196 0.00000 0.04051 0.04055 -2.92297 D147 0.00000 0.00000 0.00000 -0.00010 -0.00009 -0.00009 D148 0.82063 -0.00133 0.00000 -0.01318 -0.01330 0.80733 D149 -2.14338 0.00065 0.00000 0.02728 0.02719 -2.11619 D150 2.14366 -0.00067 0.00000 -0.02736 -0.02727 2.11639 D151 2.96429 -0.00200 0.00000 -0.04044 -0.04048 2.92381 D152 0.00027 -0.00002 0.00000 0.00002 0.00002 0.00029 D153 0.84494 -0.00047 0.00000 0.00255 0.00258 0.84752 D154 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D155 -0.31933 0.00077 0.00000 0.00505 0.00504 -0.31429 D156 -1.32679 0.00023 0.00000 0.00421 0.00430 -1.32249 D157 2.92556 -0.00025 0.00000 -0.00223 -0.00223 2.92333 D158 -0.00054 0.00001 0.00000 -0.00030 -0.00030 -0.00085 D159 -0.84548 0.00048 0.00000 -0.00286 -0.00290 -0.84837 D160 -1.16481 0.00126 0.00000 0.00220 0.00215 -1.16266 D161 -2.17227 0.00071 0.00000 0.00136 0.00142 -2.17086 D162 2.08008 0.00023 0.00000 -0.00508 -0.00511 2.07496 D163 1.16427 -0.00129 0.00000 -0.00272 -0.00267 1.16160 D164 0.31934 -0.00082 0.00000 -0.00529 -0.00527 0.31407 D165 0.00000 -0.00004 0.00000 -0.00022 -0.00022 -0.00022 D166 -1.00746 -0.00059 0.00000 -0.00106 -0.00095 -1.00841 D167 -3.03830 -0.00107 0.00000 -0.00750 -0.00748 -3.04578 D168 2.17170 -0.00069 0.00000 -0.00212 -0.00218 2.16952 D169 1.32677 -0.00022 0.00000 -0.00468 -0.00477 1.32200 D170 1.00743 0.00056 0.00000 0.00038 0.00028 1.00771 D171 -0.00003 0.00001 0.00000 -0.00046 -0.00046 -0.00049 D172 -2.03087 -0.00047 0.00000 -0.00690 -0.00699 -2.03786 D173 -2.08062 -0.00024 0.00000 0.00434 0.00438 -2.07624 D174 -2.92555 0.00023 0.00000 0.00178 0.00178 -2.92377 D175 3.03830 0.00101 0.00000 0.00685 0.00683 3.04513 D176 2.03084 0.00046 0.00000 0.00601 0.00609 2.03694 D177 0.00000 -0.00002 0.00000 -0.00044 -0.00044 -0.00043 D178 0.02974 0.00152 0.00000 0.08203 0.08214 0.11188 D179 -3.11292 0.00085 0.00000 0.04222 0.04116 -3.07177 D180 -0.02969 -0.00152 0.00000 -0.08214 -0.08224 -0.11194 D181 3.11274 -0.00086 0.00000 -0.04211 -0.04103 3.07171 Item Value Threshold Converged? Maximum Force 0.021484 0.000450 NO RMS Force 0.002566 0.000300 NO Maximum Displacement 0.089464 0.001800 NO RMS Displacement 0.011655 0.001200 NO Predicted change in Energy=-3.798184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309308 0.685281 -1.042470 2 6 0 -1.298658 -1.359580 0.330323 3 6 0 -1.299807 1.360054 0.330987 4 6 0 0.309165 -0.685548 -1.042300 5 1 0 -0.110402 1.321128 -1.785732 6 1 0 -0.110750 -1.321127 -1.785736 7 6 0 -0.868890 -0.695306 1.453083 8 1 0 -0.355942 -1.226019 2.228929 9 6 0 -0.869188 0.695620 1.453240 10 1 0 -0.356223 1.226349 2.229079 11 1 0 -1.141109 2.418019 0.249567 12 1 0 -1.140209 -2.417620 0.249128 13 6 0 -2.405163 0.778681 -0.530088 14 1 0 -2.342503 1.165252 -1.536694 15 1 0 -3.344898 1.137195 -0.127944 16 6 0 -2.404939 -0.778754 -0.529945 17 1 0 -2.342653 -1.165345 -1.536577 18 1 0 -3.344333 -1.137464 -0.127358 19 6 0 1.480295 1.140968 -0.260525 20 8 0 1.880477 2.234173 -0.014820 21 8 0 2.089204 -0.000191 0.253939 22 6 0 1.480137 -1.141338 -0.260352 23 8 0 1.880151 -2.234557 -0.014568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.941355 0.000000 3 C 2.220575 2.719634 0.000000 4 C 1.370829 2.218897 2.942651 0.000000 5 H 1.064376 3.616052 2.428312 2.180706 0.000000 6 H 2.180496 2.426996 3.617057 1.064418 2.642255 7 C 3.085767 1.373517 2.381028 2.759500 3.889888 8 H 3.846775 2.123971 3.343776 3.381629 4.760856 9 C 2.759986 2.381015 1.373447 3.086075 3.384959 10 H 3.382118 3.343724 2.123907 3.847079 4.023446 11 H 2.602969 3.781745 1.072896 3.661194 2.531396 12 H 3.660235 1.072916 3.781930 2.601643 4.379429 13 C 2.763985 2.556720 1.516990 3.126325 2.671483 14 H 2.739841 3.309099 2.147882 3.271274 2.251354 15 H 3.793917 3.260520 2.107767 4.184569 3.639239 16 C 3.126214 1.516996 2.556760 2.763612 3.354311 17 H 3.271369 2.147782 3.309526 2.739827 3.350757 18 H 4.184367 2.107984 3.260025 3.793336 4.387846 19 C 1.479966 3.784761 2.850764 2.306269 2.211115 20 O 2.433866 4.810517 3.316304 3.471240 2.816625 21 O 2.306205 3.651217 3.652615 2.306186 3.277867 22 C 2.306314 2.849250 3.786123 1.479987 3.304593 23 O 3.471251 3.315020 4.811732 2.433857 4.443222 6 7 8 9 10 6 H 0.000000 7 C 3.384727 0.000000 8 H 4.023270 1.070845 0.000000 9 C 3.890175 1.390926 2.134903 0.000000 10 H 4.761159 2.134890 2.452368 1.070856 0.000000 11 H 4.380104 3.348933 4.220590 2.118827 2.440204 12 H 2.530367 2.118841 2.440205 3.348971 4.220587 13 C 3.354128 2.909594 3.978731 2.509922 3.465771 14 H 3.350347 3.817326 4.883085 3.366142 4.257944 15 H 4.387634 3.462416 4.480345 2.970568 3.807320 16 C 2.671045 2.509743 3.465518 2.909525 3.978680 17 H 2.251164 3.366152 4.257903 3.817498 4.883265 18 H 3.638683 2.970037 3.806627 3.461912 4.479867 19 C 3.304482 3.439044 3.895097 2.942005 3.094870 20 O 4.443116 4.277336 4.691365 3.476061 3.324699 21 O 3.277949 3.266719 3.373719 3.267194 3.374269 22 C 2.211344 2.941552 3.094330 3.439496 3.895565 23 O 2.816927 3.475704 3.324235 4.277764 4.691822 11 12 13 14 15 11 H 0.000000 12 H 4.835640 0.000000 13 C 2.212041 3.524716 0.000000 14 H 2.490683 4.179909 1.080101 0.000000 15 H 2.576765 4.199946 1.083215 1.729207 0.000000 16 C 3.524807 2.211872 1.557435 2.190114 2.171633 17 H 4.180253 2.490543 2.190015 2.330597 2.879311 18 H 4.199730 2.576568 2.171599 2.879651 2.274659 19 C 2.960205 4.448634 3.911612 4.030259 4.827016 20 O 3.038697 5.552782 4.555290 4.614353 5.340478 21 O 4.035180 4.033993 4.628248 4.919823 5.564976 22 C 4.449716 2.958831 4.342210 4.643488 5.337622 23 O 5.553759 3.037371 5.263961 5.630841 6.219542 16 17 18 19 20 16 C 0.000000 17 H 1.080111 0.000000 18 H 1.083149 1.729173 0.000000 19 C 4.342000 4.643525 5.337230 0.000000 20 O 5.263826 5.630923 6.219264 1.189795 0.000000 21 O 4.627954 4.919847 5.564361 1.392008 2.260128 22 C 3.911261 4.030267 4.826305 2.282306 3.408024 23 O 4.554884 4.614304 5.339623 3.408012 4.468730 21 22 23 21 O 0.000000 22 C 1.392004 0.000000 23 O 2.260131 1.189769 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 0.340613 0.685342 -1.028670 2 6 0 -1.291519 -1.359841 0.314812 3 6 0 -1.293355 1.359793 0.315287 4 6 0 0.340807 -0.685487 -1.028417 5 1 0 -0.065683 1.321042 -1.779473 6 1 0 -0.065375 -1.321213 -1.779320 7 6 0 -0.882384 -0.695395 1.445153 8 1 0 -0.383484 -1.225936 2.230222 9 6 0 -0.883030 0.695531 1.445218 10 1 0 -0.384376 1.226432 2.230216 11 1 0 -1.133466 2.417793 0.236697 12 1 0 -1.131359 -2.417846 0.236574 13 6 0 -2.382742 0.778095 -0.565691 14 1 0 -2.301901 1.164623 -1.571016 15 1 0 -3.329716 1.136398 -0.180708 16 6 0 -2.382133 -0.779340 -0.565448 17 1 0 -2.301475 -1.165973 -1.570758 18 1 0 -3.328598 -1.138261 -0.179971 19 6 0 1.497088 1.141365 -0.225609 20 8 0 1.892469 2.234684 0.027257 21 8 0 2.096834 0.000388 0.299903 22 6 0 1.497493 -1.140940 -0.225298 23 8 0 1.893248 -2.234045 0.027780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2443954 0.8696906 0.6581494 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 821.2055167656 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.608977047 A.U. after 15 cycles Convg = 0.2835D-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 -0.000673883 0.002222101 -0.002952448 2 6 0.005569984 0.001453684 -0.002421320 3 6 0.005738208 -0.001539437 -0.002564679 4 6 -0.000803131 -0.002165296 -0.002999793 5 1 -0.000114011 0.000382595 -0.000673792 6 1 -0.000064084 -0.000399509 -0.000655576 7 6 -0.002889467 -0.001532227 0.000461701 8 1 0.001509629 -0.000661018 -0.000033008 9 6 -0.002921082 0.001526363 0.000483750 10 1 0.001490433 0.000662513 -0.000032732 11 1 -0.000162988 0.000961556 0.001186548 12 1 -0.000126702 -0.000948814 0.001176887 13 6 -0.000128065 0.000257863 0.000125338 14 1 0.000480334 0.000304442 -0.001342686 15 1 -0.001143629 -0.000540870 0.001786660 16 6 -0.000049657 -0.000198336 0.000019779 17 1 0.000465749 -0.000300686 -0.001351620 18 1 -0.001150069 0.000514952 0.001828020 19 6 -0.003118920 0.001762643 0.007538458 20 8 0.002092784 0.004561969 -0.002087587 21 8 -0.003024684 -0.000026018 -0.002945955 22 6 -0.003067856 -0.001705952 0.007533434 23 8 0.002091108 -0.004592517 -0.002079380 ------------------------------------------------------------------- Cartesian Forces: Max 0.007538458 RMS 0.002323772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004493331 RMS 0.000753194 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02893 0.00447 0.00685 0.00852 0.00917 Eigenvalues --- 0.01000 0.01645 0.01717 0.02203 0.02373 Eigenvalues --- 0.02450 0.02687 0.02756 0.02893 0.03072 Eigenvalues --- 0.03401 0.03591 0.03680 0.04097 0.04287 Eigenvalues --- 0.04781 0.05052 0.05570 0.06458 0.06628 Eigenvalues --- 0.06912 0.07551 0.07954 0.08214 0.09210 Eigenvalues --- 0.09283 0.09394 0.09866 0.10734 0.11858 Eigenvalues --- 0.13473 0.13808 0.15988 0.18432 0.20942 Eigenvalues --- 0.22905 0.24731 0.24964 0.25640 0.26124 Eigenvalues --- 0.26689 0.26755 0.27804 0.28053 0.30896 Eigenvalues --- 0.30954 0.31143 0.31517 0.32377 0.33131 Eigenvalues --- 0.33613 0.33979 0.35799 0.38788 0.42894 Eigenvalues --- 0.43324 0.95133 0.95237 Eigenvectors required to have negative eigenvalues: R1 R9 R20 R5 R14 1 -0.34465 -0.34306 -0.25274 -0.25261 -0.19241 R10 R21 R6 R19 R4 1 -0.18945 -0.14938 -0.14869 -0.13172 -0.13157 RFO step: Lambda0=2.267081989D-04 Lambda=-2.25417732D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01273518 RMS(Int)= 0.00051798 Iteration 2 RMS(Cart)= 0.00062533 RMS(Int)= 0.00014921 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00014921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19628 -0.00135 0.00000 0.01394 0.01395 4.21023 R2 2.59049 0.00420 0.00000 0.00671 0.00690 2.59740 R3 2.01138 0.00058 0.00000 0.00268 0.00264 2.01402 R4 5.21562 -0.00043 0.00000 0.03633 0.03635 5.25197 R5 4.91890 -0.00038 0.00000 0.03978 0.03973 4.95863 R6 5.22317 -0.00043 0.00000 0.01671 0.01674 5.23992 R7 5.17755 -0.00016 0.00000 0.01691 0.01691 5.19446 R8 2.79673 0.00098 0.00000 0.00751 0.00752 2.80425 R9 4.19311 -0.00131 0.00000 0.01191 0.01192 4.20503 R10 4.58636 -0.00020 0.00000 0.01023 0.01027 4.59662 R11 2.59557 -0.00019 0.00000 -0.00590 -0.00594 2.58963 R12 2.02752 0.00075 0.00000 0.00295 0.00295 2.03046 R13 2.86671 0.00048 0.00000 0.00910 0.00907 2.87577 R14 4.58884 -0.00022 0.00000 0.01178 0.01182 4.60066 R15 2.59544 -0.00019 0.00000 -0.00596 -0.00600 2.58943 R16 2.02748 0.00077 0.00000 0.00301 0.00300 2.03048 R17 2.86670 0.00048 0.00000 0.00889 0.00885 2.87554 R18 2.01146 0.00056 0.00000 0.00265 0.00261 2.01407 R19 5.21470 -0.00042 0.00000 0.03520 0.03522 5.24992 R20 4.91639 -0.00036 0.00000 0.03753 0.03749 4.95388 R21 5.22247 -0.00043 0.00000 0.01565 0.01568 5.23815 R22 5.17752 -0.00016 0.00000 0.01694 0.01695 5.19447 R23 2.79677 0.00100 0.00000 0.00773 0.00773 2.80450 R24 5.04837 0.00038 0.00000 0.01402 0.01408 5.06245 R25 5.04754 0.00038 0.00000 0.01363 0.01368 5.06123 R26 2.02360 0.00103 0.00000 0.00455 0.00455 2.02816 R27 2.62847 0.00228 0.00000 0.01026 0.01022 2.63869 R28 2.02363 0.00102 0.00000 0.00450 0.00450 2.02813 R29 2.04110 0.00140 0.00000 0.00548 0.00537 2.04647 R30 2.04698 0.00148 0.00000 0.00545 0.00545 2.05243 R31 2.94313 0.00060 0.00000 0.00876 0.00862 2.95175 R32 2.04111 0.00141 0.00000 0.00550 0.00540 2.04652 R33 2.04685 0.00151 0.00000 0.00555 0.00555 2.05240 R34 2.24839 0.00446 0.00000 0.00547 0.00547 2.25386 R35 2.63051 0.00166 0.00000 0.00414 0.00413 2.63464 R36 2.63051 0.00162 0.00000 0.00397 0.00395 2.63445 R37 2.24834 0.00449 0.00000 0.00550 0.00550 2.25383 A1 1.87939 -0.00014 0.00000 -0.00109 -0.00115 1.87825 A2 0.87236 0.00038 0.00000 -0.00020 -0.00021 0.87215 A3 1.72439 -0.00099 0.00000 -0.01956 -0.01963 1.70477 A4 2.21110 -0.00031 0.00000 0.00219 0.00219 2.21329 A5 1.57439 -0.00019 0.00000 0.00014 0.00011 1.57450 A6 2.29904 0.00005 0.00000 -0.00515 -0.00523 2.29381 A7 1.60447 -0.00034 0.00000 -0.00007 -0.00010 1.60437 A8 1.74681 -0.00027 0.00000 0.00053 0.00048 1.74728 A9 1.88380 0.00076 0.00000 0.00500 0.00488 1.88868 A10 2.04973 0.00040 0.00000 -0.00702 -0.00702 2.04271 A11 1.29660 0.00033 0.00000 0.00293 0.00294 1.29954 A12 0.91187 0.00005 0.00000 -0.00056 -0.00052 0.91135 A13 2.09095 -0.00020 0.00000 0.00216 0.00210 2.09305 A14 0.81033 0.00019 0.00000 -0.00868 -0.00869 0.80163 A15 0.94333 -0.00003 0.00000 -0.00661 -0.00662 0.93671 A16 1.31727 0.00026 0.00000 -0.00695 -0.00698 1.31029 A17 1.42926 -0.00065 0.00000 -0.01265 -0.01277 1.41649 A18 0.84765 0.00034 0.00000 -0.00170 -0.00174 0.84591 A19 0.96868 0.00041 0.00000 0.00035 0.00032 0.96900 A20 1.54445 -0.00111 0.00000 -0.01793 -0.01796 1.52649 A21 2.30326 -0.00083 0.00000 -0.01965 -0.01973 2.28353 A22 2.51014 -0.00070 0.00000 -0.01702 -0.01711 2.49303 A23 2.15543 0.00058 0.00000 0.01345 0.01351 2.16894 A24 1.44785 0.00018 0.00000 0.01569 0.01568 1.46352 A25 2.08584 0.00010 0.00000 -0.00686 -0.00714 2.07870 A26 2.10199 -0.00060 0.00000 -0.00723 -0.00729 2.09471 A27 2.02902 0.00018 0.00000 0.00309 0.00295 2.03197 A28 2.15428 0.00060 0.00000 0.01300 0.01306 2.16734 A29 1.44769 0.00019 0.00000 0.01605 0.01604 1.46373 A30 2.08595 0.00010 0.00000 -0.00676 -0.00704 2.07892 A31 2.10234 -0.00060 0.00000 -0.00695 -0.00701 2.09532 A32 2.02930 0.00016 0.00000 0.00289 0.00276 2.03207 A33 1.87960 -0.00013 0.00000 -0.00058 -0.00064 1.87896 A34 2.21064 -0.00029 0.00000 0.00241 0.00241 2.21305 A35 1.57449 -0.00018 0.00000 0.00049 0.00047 1.57496 A36 2.29947 0.00005 0.00000 -0.00445 -0.00453 2.29494 A37 1.60465 -0.00034 0.00000 0.00025 0.00022 1.60488 A38 1.74690 -0.00026 0.00000 0.00075 0.00070 1.74760 A39 1.88384 0.00075 0.00000 0.00483 0.00472 1.88856 A40 0.87249 0.00038 0.00000 0.00000 -0.00001 0.87247 A41 1.72432 -0.00099 0.00000 -0.01954 -0.01961 1.70471 A42 2.04999 0.00040 0.00000 -0.00677 -0.00677 2.04322 A43 1.29677 0.00033 0.00000 0.00290 0.00290 1.29967 A44 0.91171 0.00006 0.00000 -0.00027 -0.00023 0.91148 A45 2.09123 -0.00021 0.00000 0.00178 0.00173 2.09296 A46 0.81060 0.00019 0.00000 -0.00844 -0.00845 0.80215 A47 0.94341 -0.00004 0.00000 -0.00643 -0.00644 0.93697 A48 1.31742 0.00026 0.00000 -0.00672 -0.00674 1.31068 A49 1.42923 -0.00065 0.00000 -0.01265 -0.01277 1.41646 A50 0.84785 0.00034 0.00000 -0.00133 -0.00138 0.84647 A51 0.96886 0.00041 0.00000 0.00069 0.00065 0.96951 A52 1.54427 -0.00111 0.00000 -0.01805 -0.01808 1.52620 A53 2.30324 -0.00083 0.00000 -0.01945 -0.01954 2.28371 A54 2.51015 -0.00069 0.00000 -0.01679 -0.01688 2.49326 A55 2.09721 -0.00036 0.00000 -0.00056 -0.00089 2.09632 A56 2.07562 0.00005 0.00000 0.00070 0.00066 2.07628 A57 2.04029 -0.00032 0.00000 -0.02327 -0.02331 2.01698 A58 1.56745 0.00018 0.00000 -0.00006 -0.00004 1.56742 A59 2.08935 0.00021 0.00000 -0.00808 -0.00846 2.08088 A60 1.56686 0.00019 0.00000 -0.00057 -0.00055 1.56631 A61 2.04030 -0.00032 0.00000 -0.02309 -0.02313 2.01718 A62 2.07573 0.00005 0.00000 0.00078 0.00073 2.07646 A63 2.09720 -0.00036 0.00000 -0.00063 -0.00095 2.09625 A64 2.08931 0.00021 0.00000 -0.00808 -0.00848 2.08084 A65 2.77071 -0.00014 0.00000 0.00049 0.00034 2.77105 A66 1.53687 0.00034 0.00000 -0.00031 -0.00028 1.53660 A67 1.92790 -0.00024 0.00000 0.00040 0.00045 1.92835 A68 1.86980 0.00016 0.00000 -0.00386 -0.00385 1.86595 A69 1.96393 0.00025 0.00000 -0.00162 -0.00164 1.96229 A70 0.97576 -0.00015 0.00000 0.00100 0.00101 0.97677 A71 2.59154 -0.00008 0.00000 0.00909 0.00905 2.60059 A72 1.77519 0.00032 0.00000 0.00005 0.00007 1.77526 A73 1.85236 0.00012 0.00000 0.01114 0.01116 1.86352 A74 1.93690 -0.00004 0.00000 0.00170 0.00167 1.93857 A75 1.90823 -0.00026 0.00000 -0.00735 -0.00743 1.90080 A76 1.96388 0.00027 0.00000 -0.00131 -0.00133 1.96255 A77 1.92774 -0.00024 0.00000 0.00054 0.00059 1.92833 A78 1.87014 0.00013 0.00000 -0.00441 -0.00440 1.86574 A79 1.53719 0.00034 0.00000 0.00013 0.00016 1.53735 A80 2.77019 -0.00015 0.00000 -0.00026 -0.00042 2.76977 A81 1.77536 0.00032 0.00000 0.00055 0.00057 1.77593 A82 0.97596 -0.00014 0.00000 0.00149 0.00150 0.97746 A83 2.59139 -0.00009 0.00000 0.00893 0.00890 2.60028 A84 1.93675 -0.00004 0.00000 0.00168 0.00166 1.93841 A85 1.90825 -0.00025 0.00000 -0.00753 -0.00764 1.90061 A86 1.85238 0.00012 0.00000 0.01142 0.01146 1.86384 A87 2.28914 -0.00008 0.00000 0.00048 -0.00017 2.28898 A88 1.86394 -0.00277 0.00000 -0.01811 -0.01854 1.84540 A89 2.12915 0.00287 0.00000 0.02021 0.01954 2.14868 A90 1.92209 0.00407 0.00000 0.02052 0.02042 1.94251 A91 1.86390 -0.00276 0.00000 -0.01807 -0.01851 1.84539 A92 2.28914 -0.00009 0.00000 0.00034 -0.00030 2.28884 A93 2.12920 0.00288 0.00000 0.02030 0.01964 2.14884 D1 -0.00008 0.00000 0.00000 -0.00012 -0.00012 -0.00020 D2 1.76331 0.00030 0.00000 -0.00059 -0.00061 1.76270 D3 -0.42316 0.00008 0.00000 0.00686 0.00687 -0.41630 D4 -0.02125 0.00003 0.00000 -0.00369 -0.00363 -0.02488 D5 0.51998 0.00005 0.00000 0.00044 0.00044 0.52042 D6 0.89086 0.00033 0.00000 0.00009 0.00007 0.89093 D7 -1.84632 0.00085 0.00000 0.02022 0.02037 -1.82594 D8 -1.76327 -0.00029 0.00000 0.00108 0.00109 -1.76218 D9 0.00012 0.00001 0.00000 0.00061 0.00061 0.00072 D10 -2.18636 -0.00021 0.00000 0.00806 0.00808 -2.17828 D11 -1.78445 -0.00027 0.00000 -0.00250 -0.00241 -1.78686 D12 -1.24321 -0.00025 0.00000 0.00164 0.00165 -1.24156 D13 -0.87233 0.00003 0.00000 0.00129 0.00128 -0.87105 D14 2.67368 0.00056 0.00000 0.02142 0.02159 2.69527 D15 0.42299 -0.00008 0.00000 -0.00715 -0.00715 0.41584 D16 2.18638 0.00022 0.00000 -0.00762 -0.00764 2.17874 D17 -0.00009 0.00000 0.00000 -0.00017 -0.00017 -0.00026 D18 0.40181 -0.00006 0.00000 -0.01072 -0.01066 0.39116 D19 0.94305 -0.00004 0.00000 -0.00658 -0.00659 0.93646 D20 1.31393 0.00025 0.00000 -0.00694 -0.00696 1.30697 D21 -1.42325 0.00077 0.00000 0.01320 0.01334 -1.40990 D22 0.02109 -0.00003 0.00000 0.00333 0.00326 0.02436 D23 1.78448 0.00027 0.00000 0.00286 0.00278 1.78726 D24 -0.40199 0.00005 0.00000 0.01032 0.01025 -0.39174 D25 -0.00008 0.00000 0.00000 -0.00024 -0.00024 -0.00032 D26 0.54116 0.00002 0.00000 0.00390 0.00382 0.54498 D27 0.91203 0.00030 0.00000 0.00355 0.00345 0.91549 D28 -1.82514 0.00082 0.00000 0.02368 0.02376 -1.80138 D29 -0.52007 -0.00005 0.00000 -0.00054 -0.00053 -0.52060 D30 1.24332 0.00025 0.00000 -0.00101 -0.00102 1.24230 D31 -0.94315 0.00003 0.00000 0.00644 0.00645 -0.93670 D32 -0.54125 -0.00002 0.00000 -0.00411 -0.00404 -0.54529 D33 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D34 0.37087 0.00028 0.00000 -0.00033 -0.00035 0.37053 D35 -2.36631 0.00081 0.00000 0.01980 0.01996 -2.34635 D36 -0.89087 -0.00033 0.00000 -0.00008 -0.00006 -0.89093 D37 0.87252 -0.00003 0.00000 -0.00055 -0.00055 0.87197 D38 -1.31395 -0.00025 0.00000 0.00690 0.00693 -1.30703 D39 -0.91205 -0.00030 0.00000 -0.00366 -0.00357 -0.91561 D40 -0.37081 -0.00028 0.00000 0.00048 0.00050 -0.37031 D41 0.00007 0.00000 0.00000 0.00013 0.00013 0.00020 D42 -2.73711 0.00053 0.00000 0.02026 0.02044 -2.71667 D43 1.84614 -0.00086 0.00000 -0.02063 -0.02079 1.82535 D44 -2.67366 -0.00056 0.00000 -0.02110 -0.02127 -2.69493 D45 1.42306 -0.00078 0.00000 -0.01365 -0.01380 1.40926 D46 1.82496 -0.00083 0.00000 -0.02421 -0.02429 1.80067 D47 2.36620 -0.00081 0.00000 -0.02007 -0.02023 2.34597 D48 2.73708 -0.00053 0.00000 -0.02042 -0.02060 2.71648 D49 -0.00010 0.00000 0.00000 -0.00029 -0.00029 -0.00039 D50 0.00019 0.00000 0.00000 0.00033 0.00033 0.00052 D51 2.15782 0.00025 0.00000 -0.01715 -0.01714 2.14069 D52 2.31201 -0.00032 0.00000 -0.00026 -0.00025 2.31176 D53 -1.81354 -0.00006 0.00000 -0.01774 -0.01772 -1.83126 D54 2.72704 0.00016 0.00000 0.00553 0.00553 2.73257 D55 -1.39851 0.00041 0.00000 -0.01195 -0.01194 -1.41045 D56 1.60998 -0.00029 0.00000 0.00031 0.00028 1.61026 D57 -2.51557 -0.00004 0.00000 -0.01718 -0.01718 -2.53276 D58 1.75193 -0.00024 0.00000 0.00115 0.00110 1.75303 D59 -2.37363 0.00002 0.00000 -0.01634 -0.01636 -2.38999 D60 -1.88635 -0.00082 0.00000 -0.00524 -0.00517 -1.89152 D61 0.27128 -0.00057 0.00000 -0.02272 -0.02264 0.24865 D62 2.54401 -0.00015 0.00000 -0.03363 -0.03368 2.51034 D63 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D64 0.99321 -0.00016 0.00000 -0.03354 -0.03357 0.95964 D65 -1.55079 -0.00001 0.00000 0.00005 0.00006 -1.55073 D66 -0.05912 -0.00034 0.00000 -0.02614 -0.02617 -0.08529 D67 -2.60312 -0.00019 0.00000 0.00744 0.00747 -2.59566 D68 0.51242 -0.00048 0.00000 -0.03119 -0.03113 0.48129 D69 -2.03158 -0.00033 0.00000 0.00239 0.00250 -2.02908 D70 -1.20822 -0.00067 0.00000 -0.09855 -0.09847 -1.30669 D71 1.88600 0.00004 0.00000 -0.03403 -0.03391 1.85209 D72 3.12178 -0.00034 0.00000 -0.09081 -0.09059 3.03119 D73 -0.06719 0.00037 0.00000 -0.02629 -0.02603 -0.09322 D74 0.41004 -0.00079 0.00000 -0.11069 -0.11065 0.29938 D75 -2.77893 -0.00008 0.00000 -0.04617 -0.04609 -2.82502 D76 -1.63293 -0.00087 0.00000 -0.09562 -0.09553 -1.72846 D77 1.46129 -0.00016 0.00000 -0.03109 -0.03096 1.43032 D78 -0.82737 -0.00055 0.00000 -0.10261 -0.10246 -0.92983 D79 2.26684 0.00016 0.00000 -0.03809 -0.03789 2.22895 D80 -1.24511 -0.00060 0.00000 -0.09867 -0.09863 -1.34374 D81 1.84911 0.00011 0.00000 -0.03415 -0.03407 1.81504 D82 -0.73600 -0.00063 0.00000 -0.11225 -0.11193 -0.84794 D83 2.35821 0.00008 0.00000 -0.04772 -0.04737 2.31084 D84 -1.74899 0.00018 0.00000 0.03149 0.03154 -1.71745 D85 1.17327 -0.00031 0.00000 -0.01039 -0.01046 1.16281 D86 0.02889 0.00093 0.00000 0.05761 0.05757 0.08646 D87 2.95115 0.00044 0.00000 0.01572 0.01557 2.96672 D88 2.77309 0.00004 0.00000 0.02678 0.02690 2.79999 D89 -0.58784 -0.00045 0.00000 -0.01511 -0.01510 -0.60294 D90 0.55346 0.00046 0.00000 0.01362 0.01360 0.56706 D91 2.72843 0.00042 0.00000 0.01527 0.01523 2.74366 D92 -1.54448 0.00052 0.00000 0.02663 0.02667 -1.51782 D93 -2.97312 -0.00041 0.00000 -0.01834 -0.01842 -2.99154 D94 -0.79815 -0.00045 0.00000 -0.01668 -0.01678 -0.81493 D95 1.21212 -0.00035 0.00000 -0.00532 -0.00535 1.20677 D96 -2.02438 0.00005 0.00000 -0.00007 -0.00010 -2.02449 D97 -1.17330 0.00032 0.00000 0.01105 0.01112 -1.16219 D98 1.74920 -0.00018 0.00000 -0.03085 -0.03090 1.71831 D99 -2.95022 -0.00046 0.00000 -0.01532 -0.01517 -2.96539 D100 -0.02771 -0.00096 0.00000 -0.05722 -0.05718 -0.08490 D101 0.58657 0.00047 0.00000 0.01524 0.01523 0.60180 D102 -2.77410 -0.00002 0.00000 -0.02667 -0.02678 -2.80089 D103 -2.72718 -0.00044 0.00000 -0.01459 -0.01454 -2.74173 D104 1.54586 -0.00055 0.00000 -0.02585 -0.02586 1.52000 D105 -0.55186 -0.00049 0.00000 -0.01325 -0.01322 -0.56508 D106 0.79732 0.00047 0.00000 0.01703 0.01713 0.81445 D107 -1.21282 0.00036 0.00000 0.00577 0.00581 -1.20701 D108 2.97264 0.00042 0.00000 0.01837 0.01845 2.99109 D109 -0.53306 -0.00012 0.00000 -0.00032 -0.00030 -0.53336 D110 -2.15785 -0.00025 0.00000 0.01759 0.01757 -2.14027 D111 0.00019 0.00000 0.00000 0.00033 0.00033 0.00052 D112 1.81388 0.00005 0.00000 0.01754 0.01753 1.83140 D113 -2.31127 0.00029 0.00000 0.00029 0.00028 -2.31099 D114 1.39821 -0.00040 0.00000 0.01194 0.01193 1.41015 D115 -2.72694 -0.00016 0.00000 -0.00532 -0.00531 -2.73225 D116 2.51539 0.00004 0.00000 0.01747 0.01748 2.53288 D117 -1.60976 0.00029 0.00000 0.00022 0.00024 -1.60952 D118 2.37353 -0.00001 0.00000 0.01665 0.01668 2.39021 D119 -1.75162 0.00024 0.00000 -0.00060 -0.00056 -1.75218 D120 -0.27129 0.00057 0.00000 0.02294 0.02285 -0.24844 D121 1.88674 0.00082 0.00000 0.00568 0.00561 1.89235 D122 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D123 -2.54359 0.00015 0.00000 0.03515 0.03519 -2.50840 D124 1.55081 0.00003 0.00000 0.00007 0.00006 1.55087 D125 -0.99279 0.00017 0.00000 0.03526 0.03529 -0.95749 D126 2.60341 0.00019 0.00000 -0.00722 -0.00725 2.59616 D127 0.05981 0.00034 0.00000 0.02797 0.02798 0.08779 D128 2.03184 0.00033 0.00000 -0.00231 -0.00241 2.02942 D129 -0.51176 0.00048 0.00000 0.03289 0.03282 -0.47894 D130 0.06735 -0.00037 0.00000 0.02677 0.02651 0.09386 D131 -3.12161 0.00034 0.00000 0.09076 0.09054 -3.03107 D132 -1.88605 -0.00004 0.00000 0.03400 0.03388 -1.85217 D133 1.20818 0.00066 0.00000 0.09799 0.09791 1.30609 D134 2.77867 0.00009 0.00000 0.04602 0.04593 2.82460 D135 -0.41030 0.00080 0.00000 0.11001 0.10996 -0.30033 D136 -1.46122 0.00016 0.00000 0.03118 0.03104 -1.43018 D137 1.63300 0.00086 0.00000 0.09517 0.09507 1.72807 D138 -2.26709 -0.00016 0.00000 0.03791 0.03771 -2.22938 D139 0.82714 0.00055 0.00000 0.10190 0.10174 0.92888 D140 -1.84925 -0.00011 0.00000 0.03420 0.03412 -1.81513 D141 1.24497 0.00060 0.00000 0.09819 0.09815 1.34312 D142 -2.35840 -0.00008 0.00000 0.04759 0.04724 -2.31116 D143 0.73582 0.00062 0.00000 0.11158 0.11128 0.84710 D144 -0.80687 0.00037 0.00000 0.00981 0.00987 -0.79701 D145 0.00055 -0.00001 0.00000 -0.00008 -0.00009 0.00046 D146 -2.92297 0.00056 0.00000 0.04068 0.04060 -2.88237 D147 -0.00009 0.00000 0.00000 -0.00016 -0.00016 -0.00026 D148 0.80733 -0.00038 0.00000 -0.01006 -0.01011 0.79721 D149 -2.11619 0.00019 0.00000 0.03070 0.03057 -2.08562 D150 2.11639 -0.00020 0.00000 -0.03093 -0.03080 2.08559 D151 2.92381 -0.00057 0.00000 -0.04082 -0.04075 2.88306 D152 0.00029 -0.00001 0.00000 -0.00006 -0.00006 0.00023 D153 0.84752 -0.00028 0.00000 0.00038 0.00040 0.84792 D154 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D155 -0.31429 -0.00019 0.00000 0.00114 0.00115 -0.31314 D156 -1.32249 -0.00014 0.00000 -0.00064 -0.00065 -1.32313 D157 2.92333 -0.00011 0.00000 -0.01100 -0.01096 2.91237 D158 -0.00085 0.00001 0.00000 -0.00030 -0.00030 -0.00115 D159 -0.84837 0.00029 0.00000 -0.00066 -0.00068 -0.84905 D160 -1.16266 0.00011 0.00000 0.00046 0.00045 -1.16221 D161 -2.17086 0.00016 0.00000 -0.00132 -0.00135 -2.17220 D162 2.07496 0.00018 0.00000 -0.01168 -0.01166 2.06330 D163 1.16160 -0.00009 0.00000 -0.00078 -0.00077 1.16082 D164 0.31407 0.00019 0.00000 -0.00114 -0.00115 0.31292 D165 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00024 D166 -1.00841 0.00005 0.00000 -0.00180 -0.00182 -1.01023 D167 -3.04578 0.00008 0.00000 -0.01216 -0.01213 -3.05791 D168 2.16952 -0.00015 0.00000 0.00031 0.00034 2.16986 D169 1.32200 0.00013 0.00000 -0.00005 -0.00004 1.32196 D170 1.00771 -0.00005 0.00000 0.00107 0.00109 1.00880 D171 -0.00049 0.00000 0.00000 -0.00071 -0.00071 -0.00119 D172 -2.03786 0.00002 0.00000 -0.01107 -0.01102 -2.04887 D173 -2.07624 -0.00018 0.00000 0.01045 0.01042 -2.06582 D174 -2.92377 0.00011 0.00000 0.01009 0.01004 -2.91372 D175 3.04513 -0.00008 0.00000 0.01121 0.01117 3.05631 D176 2.03694 -0.00003 0.00000 0.00944 0.00938 2.04631 D177 -0.00043 -0.00001 0.00000 -0.00093 -0.00094 -0.00137 D178 0.11188 -0.00032 0.00000 0.04563 0.04590 0.15778 D179 -3.07177 0.00024 0.00000 0.10238 0.10341 -2.96836 D180 -0.11194 0.00031 0.00000 -0.04581 -0.04607 -0.15801 D181 3.07171 -0.00023 0.00000 -0.10208 -0.10311 2.96860 Item Value Threshold Converged? Maximum Force 0.004493 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.094936 0.001800 NO RMS Displacement 0.012658 0.001200 NO Predicted change in Energy=-1.277273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316855 0.687055 -1.049121 2 6 0 -1.295083 -1.361523 0.329669 3 6 0 -1.296878 1.362129 0.330709 4 6 0 0.316431 -0.687428 -1.048790 5 1 0 -0.104125 1.325608 -1.791344 6 1 0 -0.104492 -1.325891 -1.791164 7 6 0 -0.884656 -0.698014 1.456269 8 1 0 -0.348864 -1.221954 2.224570 9 6 0 -0.885346 0.698322 1.456604 10 1 0 -0.349886 1.222370 2.225044 11 1 0 -1.146155 2.423983 0.265425 12 1 0 -1.144367 -2.423376 0.264496 13 6 0 -2.406080 0.781085 -0.533897 14 1 0 -2.343744 1.170369 -1.542529 15 1 0 -3.346519 1.132781 -0.119780 16 6 0 -2.405604 -0.780911 -0.533749 17 1 0 -2.344228 -1.170194 -1.542470 18 1 0 -3.345310 -1.132907 -0.118260 19 6 0 1.473481 1.150716 -0.243311 20 8 0 1.913116 2.243835 -0.058053 21 8 0 2.038967 -0.000351 0.303539 22 6 0 1.473235 -1.151276 -0.243100 23 8 0 1.912322 -2.244559 -0.057589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.948911 0.000000 3 C 2.227956 2.723652 0.000000 4 C 1.374483 2.225203 2.950672 0.000000 5 H 1.065772 3.624603 2.434564 2.186451 0.000000 6 H 2.186347 2.432429 3.626235 1.065801 2.651499 7 C 3.104677 1.370373 2.383484 2.778136 3.905286 8 H 3.847667 2.122607 3.341096 3.382783 4.762093 9 C 2.779222 2.383449 1.370269 3.105088 3.398965 10 H 3.383971 3.341010 2.122458 3.848284 4.025224 11 H 2.623995 3.788979 1.074483 3.680652 2.553929 12 H 3.679068 1.074474 3.789155 2.621482 4.400393 13 C 2.772846 2.563363 1.521672 3.135875 2.678932 14 H 2.748788 3.318929 2.154466 3.282030 2.258739 15 H 3.805608 3.260666 2.111059 4.194451 3.653002 16 C 3.135652 1.521794 2.563042 2.771909 3.363892 17 H 3.282397 2.154579 3.319398 2.748797 3.362890 18 H 4.194070 2.111004 3.259272 3.804299 4.398726 19 C 1.483945 3.782142 2.837090 2.316535 2.217168 20 O 2.440047 4.841640 3.351507 3.481848 2.813664 21 O 2.295187 3.601300 3.603463 2.295212 3.277124 22 C 2.316537 2.834758 3.784176 1.484078 3.319650 23 O 3.481811 3.349204 4.843339 2.440083 4.451747 6 7 8 9 10 6 H 0.000000 7 C 3.398339 0.000000 8 H 4.024505 1.073254 0.000000 9 C 3.905787 1.396335 2.136596 0.000000 10 H 4.762749 2.136555 2.444324 1.073240 0.000000 11 H 4.401838 3.351620 4.215066 2.113016 2.432699 12 H 2.551775 2.112972 2.432721 3.351598 4.215022 13 C 3.364131 2.909162 3.981638 2.506307 3.469066 14 H 3.362646 3.822640 4.888127 3.368168 4.262954 15 H 4.398788 3.449131 4.475119 2.954845 3.806052 16 C 2.678285 2.506058 3.468865 2.908749 3.981212 17 H 2.258873 3.368343 4.263184 3.822843 4.888345 18 H 3.652227 2.953488 3.804664 3.447465 4.473362 19 C 3.319553 3.444877 3.878265 2.942522 3.069622 20 O 4.451670 4.333033 4.726374 3.537540 3.372996 21 O 3.277080 3.219175 3.299152 3.220141 3.300582 22 C 2.217254 2.941590 3.068295 3.445709 3.879394 23 O 2.813676 3.536475 3.371488 4.333621 4.727324 11 12 13 14 15 11 H 0.000000 12 H 4.847360 0.000000 13 C 2.219334 3.535240 0.000000 14 H 2.504888 4.197481 1.082943 0.000000 15 H 2.580152 4.200404 1.086097 1.741030 0.000000 16 C 3.535002 2.219370 1.561996 2.197489 2.172306 17 H 4.197853 2.505045 2.197393 2.340563 2.886578 18 H 4.199401 2.579915 2.172158 2.887344 2.265689 19 C 2.956774 4.459275 3.907949 4.032314 4.821615 20 O 3.081595 5.588838 4.584924 4.634313 5.376059 21 O 4.002980 4.000774 4.590249 4.897623 5.519659 22 C 4.461197 2.954275 4.343693 4.652728 5.334993 23 O 5.590519 3.078809 5.294335 5.655164 6.250256 16 17 18 19 20 16 C 0.000000 17 H 1.082970 0.000000 18 H 1.086085 1.741244 0.000000 19 C 4.343137 4.652884 5.333978 0.000000 20 O 5.294027 5.655446 6.249565 1.192690 0.000000 21 O 4.589611 4.897823 5.518246 1.394193 2.276611 22 C 3.907306 4.032585 4.820198 2.301991 3.428486 23 O 4.584046 4.634366 5.374212 3.428551 4.488394 21 22 23 21 O 0.000000 22 C 1.394093 0.000000 23 O 2.276603 1.192677 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 0.351955 0.687223 -1.032270 2 6 0 -1.288496 -1.361989 0.311503 3 6 0 -1.291489 1.361661 0.312353 4 6 0 0.352118 -0.687260 -1.031872 5 1 0 -0.053175 1.325559 -1.783446 6 1 0 -0.052400 -1.325939 -1.783128 7 6 0 -0.902779 -0.698250 1.446666 8 1 0 -0.383476 -1.221923 2.226387 9 6 0 -0.904080 0.698084 1.446909 10 1 0 -0.385565 1.222400 2.226704 11 1 0 -1.139850 2.423578 0.250280 12 1 0 -1.135949 -2.423780 0.249658 13 6 0 -2.381511 0.780097 -0.575971 14 1 0 -2.297577 1.169362 -1.583044 15 1 0 -3.330825 1.131406 -0.182279 16 6 0 -2.380363 -0.781899 -0.575727 17 1 0 -2.297051 -1.171201 -1.582865 18 1 0 -3.328671 -1.134282 -0.180607 19 6 0 1.490710 1.151422 -0.201698 20 8 0 1.925770 2.244740 -0.007049 21 8 0 2.044752 0.000626 0.357300 22 6 0 1.491455 -1.150569 -0.201365 23 8 0 1.926905 -2.243654 -0.006354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342926 0.8668812 0.6553130 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 819.5643036079 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.609470635 A.U. after 15 cycles Convg = 0.5725D-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 -0.001192500 -0.000713963 -0.000547143 2 6 -0.000724450 0.000160095 -0.001289285 3 6 -0.000557179 -0.000149388 -0.001419330 4 6 -0.001176529 0.000761323 -0.000574023 5 1 0.000605363 -0.000746607 -0.000222238 6 1 0.000630218 0.000749147 -0.000233207 7 6 0.002774204 0.001480918 0.000614407 8 1 -0.001001944 -0.000183956 -0.000229668 9 6 0.002765786 -0.001490133 0.000618675 10 1 -0.001000924 0.000191651 -0.000218671 11 1 0.000355436 -0.000345347 -0.000589105 12 1 0.000375072 0.000336088 -0.000619178 13 6 0.000660303 0.000263463 0.000493657 14 1 -0.000361753 -0.000431223 0.000864557 15 1 0.000787095 -0.000448449 -0.000194403 16 6 0.000638633 -0.000283413 0.000464912 17 1 -0.000382422 0.000425841 0.000881673 18 1 0.000786869 0.000423740 -0.000223883 19 6 -0.002755115 -0.001786988 -0.003109884 20 8 -0.001150721 -0.003681097 0.002096763 21 8 0.003821967 -0.000014116 0.004420383 22 6 -0.002761936 0.001806652 -0.003064290 23 8 -0.001135474 0.003675763 0.002079280 ------------------------------------------------------------------- Cartesian Forces: Max 0.004420383 RMS 0.001492039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004201721 RMS 0.000667105 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 --- -0.02850 0.00472 0.00680 0.00849 0.00937 Eigenvalues --- 0.00997 0.01719 0.01761 0.02276 0.02392 Eigenvalues --- 0.02457 0.02705 0.02785 0.02933 0.03092 Eigenvalues --- 0.03438 0.03573 0.03668 0.04095 0.04288 Eigenvalues --- 0.04877 0.05063 0.05597 0.06471 0.06722 Eigenvalues --- 0.06974 0.07636 0.07936 0.08195 0.09084 Eigenvalues --- 0.09192 0.09312 0.09809 0.10573 0.11784 Eigenvalues --- 0.13411 0.13793 0.16081 0.18372 0.20997 Eigenvalues --- 0.23045 0.24754 0.24998 0.25576 0.26232 Eigenvalues --- 0.26670 0.26828 0.27826 0.28089 0.30954 Eigenvalues --- 0.30964 0.31288 0.31519 0.32339 0.33116 Eigenvalues --- 0.33613 0.33977 0.35801 0.38702 0.42847 Eigenvalues --- 0.43402 0.95133 0.95334 Eigenvectors required to have negative eigenvalues: R1 R9 R20 R5 R14 1 0.34635 0.34514 0.25206 0.25172 0.19351 R10 R21 R6 D101 R19 1 0.19081 0.14929 0.14843 -0.13052 0.13008 RFO step: Lambda0=2.693128505D-05 Lambda=-7.10607458D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00646880 RMS(Int)= 0.00006468 Iteration 2 RMS(Cart)= 0.00005390 RMS(Int)= 0.00002619 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21023 -0.00048 0.00000 0.00959 0.00958 4.21980 R2 2.59740 -0.00405 0.00000 -0.00880 -0.00872 2.58868 R3 2.01402 -0.00019 0.00000 -0.00058 -0.00060 2.01342 R4 5.25197 -0.00060 0.00000 -0.00546 -0.00546 5.24650 R5 4.95863 -0.00040 0.00000 0.00514 0.00512 4.96375 R6 5.23992 -0.00052 0.00000 0.00464 0.00464 5.24456 R7 5.19446 -0.00012 0.00000 0.00754 0.00753 5.20199 R8 2.80425 -0.00175 0.00000 -0.00374 -0.00372 2.80053 R9 4.20503 -0.00045 0.00000 0.01185 0.01183 4.21686 R10 4.59662 -0.00027 0.00000 0.00785 0.00787 4.60450 R11 2.58963 0.00067 0.00000 -0.00149 -0.00148 2.58815 R12 2.03046 -0.00020 0.00000 -0.00092 -0.00090 2.02956 R13 2.87577 -0.00070 0.00000 -0.00370 -0.00371 2.87206 R14 4.60066 -0.00030 0.00000 0.00632 0.00634 4.60700 R15 2.58943 0.00068 0.00000 -0.00142 -0.00141 2.58802 R16 2.03048 -0.00021 0.00000 -0.00090 -0.00089 2.02959 R17 2.87554 -0.00068 0.00000 -0.00351 -0.00352 2.87202 R18 2.01407 -0.00020 0.00000 -0.00065 -0.00067 2.01340 R19 5.24992 -0.00060 0.00000 -0.00464 -0.00464 5.24528 R20 4.95388 -0.00039 0.00000 0.00690 0.00687 4.96076 R21 5.23815 -0.00050 0.00000 0.00551 0.00551 5.24366 R22 5.19447 -0.00010 0.00000 0.00846 0.00845 5.20293 R23 2.80450 -0.00174 0.00000 -0.00382 -0.00380 2.80070 R24 5.06245 -0.00033 0.00000 0.00507 0.00510 5.06754 R25 5.06123 -0.00034 0.00000 0.00558 0.00560 5.06683 R26 2.02816 -0.00057 0.00000 -0.00145 -0.00145 2.02670 R27 2.63869 -0.00141 0.00000 0.00059 0.00060 2.63929 R28 2.02813 -0.00056 0.00000 -0.00140 -0.00140 2.02673 R29 2.04647 -0.00029 0.00000 -0.00220 -0.00222 2.04425 R30 2.05243 -0.00090 0.00000 -0.00254 -0.00254 2.04989 R31 2.95175 -0.00112 0.00000 -0.00426 -0.00430 2.94745 R32 2.04652 -0.00031 0.00000 -0.00222 -0.00224 2.04428 R33 2.05240 -0.00090 0.00000 -0.00249 -0.00249 2.04992 R34 2.25386 -0.00347 0.00000 -0.00321 -0.00321 2.25065 R35 2.63464 -0.00063 0.00000 -0.00290 -0.00293 2.63171 R36 2.63445 -0.00065 0.00000 -0.00287 -0.00291 2.63155 R37 2.25383 -0.00346 0.00000 -0.00317 -0.00317 2.25066 A1 1.87825 0.00028 0.00000 0.00041 0.00039 1.87864 A2 0.87215 -0.00011 0.00000 -0.00188 -0.00187 0.87028 A3 1.70477 -0.00049 0.00000 -0.00896 -0.00897 1.69580 A4 2.21329 -0.00021 0.00000 0.00072 0.00071 2.21400 A5 1.57450 0.00025 0.00000 0.00092 0.00091 1.57541 A6 2.29381 0.00026 0.00000 -0.00008 -0.00009 2.29372 A7 1.60437 0.00027 0.00000 0.00042 0.00041 1.60477 A8 1.74728 0.00019 0.00000 -0.00053 -0.00055 1.74674 A9 1.88868 -0.00040 0.00000 -0.00354 -0.00359 1.88509 A10 2.04271 0.00034 0.00000 -0.00046 -0.00045 2.04226 A11 1.29954 0.00011 0.00000 -0.00142 -0.00141 1.29813 A12 0.91135 0.00009 0.00000 0.00154 0.00156 0.91290 A13 2.09305 0.00068 0.00000 0.00725 0.00726 2.10032 A14 0.80163 0.00014 0.00000 -0.00001 -0.00001 0.80162 A15 0.93671 0.00020 0.00000 -0.00013 -0.00014 0.93657 A16 1.31029 0.00018 0.00000 -0.00087 -0.00088 1.30941 A17 1.41649 -0.00095 0.00000 -0.01265 -0.01266 1.40383 A18 0.84591 -0.00013 0.00000 -0.00163 -0.00163 0.84428 A19 0.96900 -0.00015 0.00000 -0.00174 -0.00174 0.96726 A20 1.52649 -0.00020 0.00000 -0.00492 -0.00490 1.52159 A21 2.28353 -0.00061 0.00000 -0.01063 -0.01066 2.27287 A22 2.49303 -0.00028 0.00000 -0.00563 -0.00572 2.48731 A23 2.16894 -0.00033 0.00000 -0.00798 -0.00798 2.16097 A24 1.46352 0.00008 0.00000 -0.00199 -0.00200 1.46152 A25 2.07870 -0.00015 0.00000 0.00112 0.00110 2.07980 A26 2.09471 0.00037 0.00000 0.00275 0.00272 2.09743 A27 2.03197 -0.00017 0.00000 0.00030 0.00029 2.03225 A28 2.16734 -0.00031 0.00000 -0.00725 -0.00724 2.16009 A29 1.46373 0.00009 0.00000 -0.00190 -0.00191 1.46182 A30 2.07892 -0.00015 0.00000 0.00101 0.00100 2.07991 A31 2.09532 0.00034 0.00000 0.00242 0.00240 2.09772 A32 2.03207 -0.00015 0.00000 0.00024 0.00023 2.03229 A33 1.87896 0.00028 0.00000 0.00028 0.00027 1.87922 A34 2.21305 -0.00023 0.00000 0.00090 0.00089 2.21394 A35 1.57496 0.00025 0.00000 0.00088 0.00087 1.57583 A36 2.29494 0.00027 0.00000 -0.00035 -0.00036 2.29457 A37 1.60488 0.00029 0.00000 0.00038 0.00037 1.60525 A38 1.74760 0.00020 0.00000 -0.00044 -0.00046 1.74714 A39 1.88856 -0.00041 0.00000 -0.00351 -0.00356 1.88499 A40 0.87247 -0.00012 0.00000 -0.00213 -0.00213 0.87035 A41 1.70471 -0.00049 0.00000 -0.00895 -0.00896 1.69576 A42 2.04322 0.00034 0.00000 -0.00077 -0.00076 2.04246 A43 1.29967 0.00012 0.00000 -0.00161 -0.00160 1.29807 A44 0.91148 0.00008 0.00000 0.00145 0.00146 0.91294 A45 2.09296 0.00070 0.00000 0.00722 0.00724 2.10020 A46 0.80215 0.00014 0.00000 -0.00021 -0.00021 0.80194 A47 0.93697 0.00020 0.00000 -0.00025 -0.00026 0.93672 A48 1.31068 0.00017 0.00000 -0.00110 -0.00111 1.30956 A49 1.41646 -0.00095 0.00000 -0.01267 -0.01268 1.40378 A50 0.84647 -0.00014 0.00000 -0.00188 -0.00188 0.84459 A51 0.96951 -0.00016 0.00000 -0.00208 -0.00208 0.96743 A52 1.52620 -0.00019 0.00000 -0.00483 -0.00481 1.52138 A53 2.28371 -0.00061 0.00000 -0.01075 -0.01078 2.27293 A54 2.49326 -0.00029 0.00000 -0.00589 -0.00597 2.48729 A55 2.09632 0.00019 0.00000 -0.00122 -0.00123 2.09510 A56 2.07628 -0.00030 0.00000 0.00030 0.00028 2.07656 A57 2.01698 0.00019 0.00000 -0.00033 -0.00033 2.01665 A58 1.56742 -0.00026 0.00000 -0.00119 -0.00119 1.56623 A59 2.08088 0.00013 0.00000 0.00244 0.00243 2.08332 A60 1.56631 -0.00025 0.00000 -0.00060 -0.00060 1.56571 A61 2.01718 0.00019 0.00000 -0.00048 -0.00048 2.01670 A62 2.07646 -0.00029 0.00000 0.00027 0.00025 2.07671 A63 2.09625 0.00019 0.00000 -0.00127 -0.00127 2.09498 A64 2.08084 0.00013 0.00000 0.00250 0.00250 2.08333 A65 2.77105 0.00003 0.00000 0.00102 0.00100 2.77204 A66 1.53660 -0.00027 0.00000 -0.00012 -0.00011 1.53649 A67 1.92835 0.00013 0.00000 0.00272 0.00273 1.93108 A68 1.86595 0.00002 0.00000 -0.00235 -0.00235 1.86360 A69 1.96229 -0.00007 0.00000 0.00151 0.00152 1.96381 A70 0.97677 0.00018 0.00000 0.00252 0.00253 0.97930 A71 2.60059 0.00015 0.00000 0.00367 0.00366 2.60425 A72 1.77526 -0.00036 0.00000 -0.00023 -0.00022 1.77504 A73 1.86352 -0.00009 0.00000 0.00250 0.00249 1.86602 A74 1.93857 -0.00020 0.00000 -0.00144 -0.00146 1.93711 A75 1.90080 0.00021 0.00000 -0.00303 -0.00303 1.89777 A76 1.96255 -0.00010 0.00000 0.00130 0.00130 1.96385 A77 1.92833 0.00015 0.00000 0.00287 0.00288 1.93121 A78 1.86574 0.00002 0.00000 -0.00248 -0.00248 1.86326 A79 1.53735 -0.00029 0.00000 -0.00068 -0.00067 1.53668 A80 2.76977 0.00003 0.00000 0.00143 0.00141 2.77118 A81 1.77593 -0.00039 0.00000 -0.00075 -0.00074 1.77519 A82 0.97746 0.00019 0.00000 0.00264 0.00264 0.98010 A83 2.60028 0.00015 0.00000 0.00398 0.00396 2.60425 A84 1.93841 -0.00019 0.00000 -0.00123 -0.00125 1.93716 A85 1.90061 0.00023 0.00000 -0.00284 -0.00283 1.89778 A86 1.86384 -0.00010 0.00000 0.00228 0.00227 1.86611 A87 2.28898 0.00080 0.00000 0.00152 0.00140 2.29038 A88 1.84540 0.00250 0.00000 0.01057 0.01054 1.85594 A89 2.14868 -0.00330 0.00000 -0.01172 -0.01184 2.13685 A90 1.94251 -0.00420 0.00000 -0.01694 -0.01693 1.92558 A91 1.84539 0.00251 0.00000 0.01058 0.01056 1.85595 A92 2.28884 0.00080 0.00000 0.00156 0.00144 2.29028 A93 2.14884 -0.00329 0.00000 -0.01178 -0.01190 2.13694 D1 -0.00020 0.00000 0.00000 0.00010 0.00010 -0.00010 D2 1.76270 0.00028 0.00000 -0.00108 -0.00107 1.76163 D3 -0.41630 -0.00029 0.00000 -0.00132 -0.00131 -0.41761 D4 -0.02488 0.00007 0.00000 0.00095 0.00096 -0.02392 D5 0.52042 -0.00009 0.00000 -0.00154 -0.00154 0.51888 D6 0.89093 -0.00008 0.00000 -0.00226 -0.00226 0.88867 D7 -1.82594 0.00061 0.00000 0.01157 0.01158 -1.81436 D8 -1.76218 -0.00028 0.00000 0.00093 0.00092 -1.76126 D9 0.00072 0.00000 0.00000 -0.00026 -0.00026 0.00047 D10 -2.17828 -0.00058 0.00000 -0.00049 -0.00049 -2.17877 D11 -1.78686 -0.00021 0.00000 0.00178 0.00177 -1.78509 D12 -1.24156 -0.00037 0.00000 -0.00072 -0.00073 -1.24228 D13 -0.87105 -0.00036 0.00000 -0.00143 -0.00144 -0.87249 D14 2.69527 0.00032 0.00000 0.01239 0.01239 2.70766 D15 0.41584 0.00029 0.00000 0.00152 0.00152 0.41735 D16 2.17874 0.00058 0.00000 0.00034 0.00034 2.17908 D17 -0.00026 0.00000 0.00000 0.00011 0.00011 -0.00015 D18 0.39116 0.00037 0.00000 0.00237 0.00237 0.39353 D19 0.93646 0.00021 0.00000 -0.00012 -0.00013 0.93633 D20 1.30697 0.00021 0.00000 -0.00083 -0.00085 1.30612 D21 -1.40990 0.00090 0.00000 0.01299 0.01299 -1.39691 D22 0.02436 -0.00007 0.00000 -0.00072 -0.00072 0.02364 D23 1.78726 0.00021 0.00000 -0.00190 -0.00190 1.78536 D24 -0.39174 -0.00037 0.00000 -0.00213 -0.00213 -0.39387 D25 -0.00032 0.00000 0.00000 0.00013 0.00013 -0.00019 D26 0.54498 -0.00016 0.00000 -0.00236 -0.00236 0.54261 D27 0.91549 -0.00015 0.00000 -0.00307 -0.00308 0.91240 D28 -1.80138 0.00054 0.00000 0.01075 0.01075 -1.79063 D29 -0.52060 0.00009 0.00000 0.00163 0.00163 -0.51897 D30 1.24230 0.00037 0.00000 0.00045 0.00046 1.24275 D31 -0.93670 -0.00021 0.00000 0.00021 0.00022 -0.93648 D32 -0.54529 0.00016 0.00000 0.00248 0.00249 -0.54280 D33 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 0.37053 0.00001 0.00000 -0.00073 -0.00073 0.36979 D35 -2.34635 0.00069 0.00000 0.01309 0.01311 -2.33324 D36 -0.89093 0.00008 0.00000 0.00222 0.00222 -0.88871 D37 0.87197 0.00036 0.00000 0.00104 0.00105 0.87302 D38 -1.30703 -0.00022 0.00000 0.00080 0.00081 -1.30621 D39 -0.91561 0.00015 0.00000 0.00307 0.00308 -0.91253 D40 -0.37031 -0.00001 0.00000 0.00058 0.00058 -0.36973 D41 0.00020 0.00000 0.00000 -0.00014 -0.00014 0.00006 D42 -2.71667 0.00068 0.00000 0.01369 0.01370 -2.70297 D43 1.82535 -0.00061 0.00000 -0.01133 -0.01134 1.81401 D44 -2.69493 -0.00033 0.00000 -0.01251 -0.01251 -2.70744 D45 1.40926 -0.00090 0.00000 -0.01275 -0.01275 1.39651 D46 1.80067 -0.00054 0.00000 -0.01048 -0.01048 1.79019 D47 2.34597 -0.00069 0.00000 -0.01297 -0.01298 2.33299 D48 2.71648 -0.00069 0.00000 -0.01369 -0.01370 2.70278 D49 -0.00039 0.00000 0.00000 0.00014 0.00014 -0.00025 D50 0.00052 0.00000 0.00000 -0.00021 -0.00021 0.00030 D51 2.14069 0.00007 0.00000 0.00217 0.00217 2.14286 D52 2.31176 0.00007 0.00000 0.00109 0.00107 2.31283 D53 -1.83126 0.00015 0.00000 0.00347 0.00346 -1.82780 D54 2.73257 -0.00022 0.00000 -0.00260 -0.00260 2.72996 D55 -1.41045 -0.00015 0.00000 -0.00022 -0.00022 -1.41067 D56 1.61026 0.00015 0.00000 -0.00036 -0.00037 1.60989 D57 -2.53276 0.00022 0.00000 0.00202 0.00201 -2.53074 D58 1.75303 0.00012 0.00000 -0.00097 -0.00098 1.75204 D59 -2.38999 0.00019 0.00000 0.00142 0.00140 -2.38859 D60 -1.89152 0.00040 0.00000 0.00292 0.00296 -1.88856 D61 0.24865 0.00047 0.00000 0.00531 0.00535 0.25399 D62 2.51034 -0.00013 0.00000 -0.01039 -0.01038 2.49995 D63 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D64 0.95964 -0.00025 0.00000 -0.01121 -0.01121 0.94843 D65 -1.55073 -0.00012 0.00000 -0.00080 -0.00080 -1.55153 D66 -0.08529 -0.00037 0.00000 -0.01182 -0.01182 -0.09711 D67 -2.59566 -0.00024 0.00000 -0.00141 -0.00141 -2.59707 D68 0.48129 0.00045 0.00000 -0.00091 -0.00093 0.48035 D69 -2.02908 0.00058 0.00000 0.00950 0.00947 -2.01961 D70 -1.30669 0.00056 0.00000 0.01063 0.01064 -1.29605 D71 1.85209 -0.00018 0.00000 -0.01426 -0.01427 1.83782 D72 3.03119 0.00057 0.00000 0.01480 0.01478 3.04596 D73 -0.09322 -0.00018 0.00000 -0.01009 -0.01014 -0.10336 D74 0.29938 0.00051 0.00000 0.00524 0.00519 0.30457 D75 -2.82502 -0.00023 0.00000 -0.01965 -0.01972 -2.84475 D76 -1.72846 0.00058 0.00000 0.01212 0.01214 -1.71631 D77 1.43032 -0.00016 0.00000 -0.01277 -0.01277 1.41755 D78 -0.92983 0.00067 0.00000 0.01183 0.01184 -0.91799 D79 2.22895 -0.00007 0.00000 -0.01306 -0.01307 2.21588 D80 -1.34374 0.00016 0.00000 0.00483 0.00488 -1.33886 D81 1.81504 -0.00059 0.00000 -0.02006 -0.02003 1.79501 D82 -0.84794 -0.00044 0.00000 -0.00571 -0.00563 -0.85357 D83 2.31084 -0.00118 0.00000 -0.03061 -0.03055 2.28030 D84 -1.71745 -0.00005 0.00000 -0.00165 -0.00166 -1.71911 D85 1.16281 0.00010 0.00000 0.00523 0.00521 1.16802 D86 0.08646 -0.00030 0.00000 -0.00940 -0.00940 0.07706 D87 2.96672 -0.00015 0.00000 -0.00253 -0.00253 2.96419 D88 2.79999 -0.00021 0.00000 0.00152 0.00153 2.80152 D89 -0.60294 -0.00007 0.00000 0.00840 0.00841 -0.59454 D90 0.56706 0.00014 0.00000 -0.00764 -0.00765 0.55941 D91 2.74366 -0.00007 0.00000 -0.00610 -0.00612 2.73755 D92 -1.51782 -0.00010 0.00000 -0.00331 -0.00332 -1.52114 D93 -2.99154 0.00022 0.00000 0.00318 0.00317 -2.98837 D94 -0.81493 0.00001 0.00000 0.00471 0.00470 -0.81023 D95 1.20677 -0.00002 0.00000 0.00751 0.00750 1.21427 D96 -2.02449 -0.00014 0.00000 0.00172 0.00172 -2.02277 D97 -1.16219 -0.00010 0.00000 -0.00554 -0.00553 -1.16771 D98 1.71831 0.00004 0.00000 0.00129 0.00129 1.71960 D99 -2.96539 0.00013 0.00000 0.00162 0.00163 -2.96376 D100 -0.08490 0.00028 0.00000 0.00845 0.00845 -0.07645 D101 0.60180 0.00007 0.00000 -0.00807 -0.00808 0.59372 D102 -2.80089 0.00021 0.00000 -0.00125 -0.00126 -2.80214 D103 -2.74173 0.00006 0.00000 0.00574 0.00575 -2.73597 D104 1.52000 0.00009 0.00000 0.00269 0.00270 1.52270 D105 -0.56508 -0.00015 0.00000 0.00705 0.00705 -0.55803 D106 0.81445 0.00000 0.00000 -0.00387 -0.00386 0.81058 D107 -1.20701 0.00003 0.00000 -0.00692 -0.00692 -1.21393 D108 2.99109 -0.00021 0.00000 -0.00257 -0.00256 2.98853 D109 -0.53336 0.00014 0.00000 0.00086 0.00087 -0.53250 D110 -2.14027 -0.00007 0.00000 -0.00223 -0.00224 -2.14251 D111 0.00052 0.00000 0.00000 -0.00021 -0.00021 0.00030 D112 1.83140 -0.00013 0.00000 -0.00358 -0.00357 1.82784 D113 -2.31099 -0.00006 0.00000 -0.00156 -0.00154 -2.31253 D114 1.41015 0.00016 0.00000 0.00037 0.00037 1.41052 D115 -2.73225 0.00022 0.00000 0.00239 0.00239 -2.72985 D116 2.53288 -0.00023 0.00000 -0.00207 -0.00206 2.53081 D117 -1.60952 -0.00017 0.00000 -0.00005 -0.00004 -1.60956 D118 2.39021 -0.00020 0.00000 -0.00159 -0.00157 2.38864 D119 -1.75218 -0.00013 0.00000 0.00043 0.00045 -1.75173 D120 -0.24844 -0.00048 0.00000 -0.00533 -0.00538 -0.25382 D121 1.89235 -0.00041 0.00000 -0.00331 -0.00335 1.88900 D122 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D123 -2.50840 0.00013 0.00000 0.01049 0.01049 -2.49791 D124 1.55087 0.00011 0.00000 0.00082 0.00082 1.55170 D125 -0.95749 0.00024 0.00000 0.01129 0.01129 -0.94621 D126 2.59616 0.00023 0.00000 0.00132 0.00132 2.59748 D127 0.08779 0.00036 0.00000 0.01178 0.01179 0.09958 D128 2.02942 -0.00058 0.00000 -0.00952 -0.00949 2.01994 D129 -0.47894 -0.00044 0.00000 0.00095 0.00098 -0.47796 D130 0.09386 0.00018 0.00000 0.00988 0.00992 0.10378 D131 -3.03107 -0.00056 0.00000 -0.01440 -0.01437 -3.04544 D132 -1.85217 0.00019 0.00000 0.01417 0.01419 -1.83798 D133 1.30609 -0.00055 0.00000 -0.01010 -0.01011 1.29598 D134 2.82460 0.00023 0.00000 0.01985 0.01993 2.84452 D135 -0.30033 -0.00051 0.00000 -0.00442 -0.00437 -0.30470 D136 -1.43018 0.00016 0.00000 0.01260 0.01260 -1.41758 D137 1.72807 -0.00058 0.00000 -0.01167 -0.01169 1.71638 D138 -2.22938 0.00007 0.00000 0.01310 0.01311 -2.21627 D139 0.92888 -0.00067 0.00000 -0.01117 -0.01118 0.91770 D140 -1.81513 0.00057 0.00000 0.01995 0.01992 -1.79521 D141 1.34312 -0.00016 0.00000 -0.00432 -0.00437 1.33875 D142 -2.31116 0.00118 0.00000 0.03062 0.03055 -2.28061 D143 0.84710 0.00044 0.00000 0.00635 0.00626 0.85336 D144 -0.79701 -0.00005 0.00000 -0.00656 -0.00656 -0.80357 D145 0.00046 -0.00001 0.00000 -0.00018 -0.00018 0.00028 D146 -2.88237 -0.00016 0.00000 -0.00638 -0.00638 -2.88875 D147 -0.00026 0.00000 0.00000 0.00010 0.00010 -0.00015 D148 0.79721 0.00004 0.00000 0.00649 0.00649 0.80370 D149 -2.08562 -0.00011 0.00000 0.00029 0.00028 -2.08534 D150 2.08559 0.00010 0.00000 -0.00029 -0.00029 2.08531 D151 2.88306 0.00014 0.00000 0.00609 0.00610 2.88916 D152 0.00023 -0.00001 0.00000 -0.00011 -0.00011 0.00012 D153 0.84792 -0.00016 0.00000 0.00189 0.00189 0.84981 D154 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D155 -0.31314 -0.00006 0.00000 0.00066 0.00066 -0.31248 D156 -1.32313 -0.00013 0.00000 -0.00192 -0.00192 -1.32506 D157 2.91237 -0.00004 0.00000 -0.00225 -0.00224 2.91013 D158 -0.00115 0.00001 0.00000 0.00037 0.00037 -0.00078 D159 -0.84905 0.00017 0.00000 -0.00154 -0.00154 -0.85059 D160 -1.16221 0.00011 0.00000 -0.00086 -0.00086 -1.16307 D161 -2.17220 0.00003 0.00000 -0.00344 -0.00345 -2.17565 D162 2.06330 0.00013 0.00000 -0.00378 -0.00377 2.05953 D163 1.16082 -0.00010 0.00000 0.00136 0.00136 1.16218 D164 0.31292 0.00006 0.00000 -0.00055 -0.00055 0.31237 D165 -0.00024 0.00000 0.00000 0.00013 0.00013 -0.00011 D166 -1.01023 -0.00007 0.00000 -0.00245 -0.00246 -1.01269 D167 -3.05791 0.00002 0.00000 -0.00279 -0.00278 -3.06069 D168 2.16986 -0.00002 0.00000 0.00398 0.00399 2.17385 D169 1.32196 0.00014 0.00000 0.00208 0.00208 1.32404 D170 1.00880 0.00008 0.00000 0.00276 0.00276 1.01156 D171 -0.00119 0.00000 0.00000 0.00017 0.00017 -0.00102 D172 -2.04887 0.00010 0.00000 -0.00016 -0.00015 -2.04902 D173 -2.06582 -0.00012 0.00000 0.00434 0.00433 -2.06148 D174 -2.91372 0.00004 0.00000 0.00244 0.00243 -2.91129 D175 3.05631 -0.00002 0.00000 0.00312 0.00311 3.05941 D176 2.04631 -0.00009 0.00000 0.00054 0.00052 2.04684 D177 -0.00137 0.00000 0.00000 0.00020 0.00020 -0.00117 D178 0.15778 -0.00017 0.00000 0.01520 0.01512 0.17291 D179 -2.96836 -0.00088 0.00000 -0.00732 -0.00721 -2.97557 D180 -0.15801 0.00016 0.00000 -0.01512 -0.01505 -0.17306 D181 2.96860 0.00087 0.00000 0.00684 0.00674 2.97534 Item Value Threshold Converged? Maximum Force 0.004202 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.040984 0.001800 NO RMS Displacement 0.006477 0.001200 NO Predicted change in Energy=-3.455695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318301 0.684882 -1.057944 2 6 0 -1.295244 -1.361764 0.327532 3 6 0 -1.296184 1.362109 0.328128 4 6 0 0.317988 -0.684985 -1.057707 5 1 0 -0.104467 1.323868 -1.798322 6 1 0 -0.104742 -1.323975 -1.798089 7 6 0 -0.873746 -0.698256 1.449082 8 1 0 -0.336361 -1.224135 2.213865 9 6 0 -0.874093 0.698397 1.449251 10 1 0 -0.336874 1.224379 2.214098 11 1 0 -1.144922 2.423227 0.259902 12 1 0 -1.143797 -2.422832 0.259231 13 6 0 -2.405180 0.779870 -0.532652 14 1 0 -2.348467 1.167239 -1.541094 15 1 0 -3.342862 1.128218 -0.113016 16 6 0 -2.405025 -0.779852 -0.532494 17 1 0 -2.349263 -1.167470 -1.540909 18 1 0 -3.342160 -1.128314 -0.111688 19 6 0 1.467051 1.142910 -0.241344 20 8 0 1.900604 2.233464 -0.038399 21 8 0 2.025439 -0.000176 0.325227 22 6 0 1.466842 -1.143145 -0.241164 23 8 0 1.900231 -2.233790 -0.038328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.951581 0.000000 3 C 2.233023 2.723873 0.000000 4 C 1.369868 2.231465 2.952403 0.000000 5 H 1.065456 3.626269 2.437917 2.182309 0.000000 6 H 2.182267 2.436594 3.627035 1.065446 2.647844 7 C 3.101488 1.369590 2.383295 2.775680 3.902104 8 H 3.844173 2.120530 3.341545 3.379651 4.758544 9 C 2.776331 2.383250 1.369522 3.101555 3.395625 10 H 3.380321 3.341517 2.120408 3.844376 4.020377 11 H 2.626706 3.788579 1.074015 3.679292 2.554882 12 H 3.678393 1.073997 3.788634 2.625120 4.399034 13 C 2.775303 2.560951 1.519808 3.136420 2.681629 14 H 2.752772 3.316158 2.153895 3.282435 2.264119 15 H 3.807040 3.253741 2.106704 4.193086 3.655919 16 C 3.136567 1.519829 2.560897 2.774824 3.364599 17 H 3.283347 2.154015 3.316782 2.753272 3.363352 18 H 4.193096 2.106485 3.252947 3.806334 4.397794 19 C 1.481975 3.771907 2.829808 2.308245 2.219593 20 O 2.437470 4.824211 3.333625 3.472896 2.818688 21 O 2.301475 3.588992 3.590127 2.301491 3.286192 22 C 2.308238 2.828485 3.772891 1.482066 3.313595 23 O 3.472862 3.332469 4.825127 2.437504 4.446721 6 7 8 9 10 6 H 0.000000 7 C 3.395146 0.000000 8 H 4.019875 1.072485 0.000000 9 C 3.902193 1.396653 2.137737 0.000000 10 H 4.758744 2.137757 2.448514 1.072498 0.000000 11 H 4.399867 3.351320 4.216041 2.112567 2.430856 12 H 2.553368 2.112543 2.430931 3.351263 4.216015 13 C 3.364448 2.908164 3.979875 2.505754 3.467004 14 H 3.362514 3.820475 4.885383 3.366861 4.260428 15 H 4.397516 3.445677 4.470681 2.953006 3.802719 16 C 2.681250 2.505617 3.466878 2.907969 3.979693 17 H 2.264621 3.367100 4.260671 3.820817 4.885768 18 H 3.655558 2.951952 3.801606 3.444526 4.469473 19 C 3.313535 3.424436 3.857881 2.921756 3.047947 20 O 4.446718 4.301697 4.693793 3.502638 3.331411 21 O 3.286121 3.186792 3.262381 3.187275 3.263111 22 C 2.219593 2.921166 3.047173 3.424727 3.858351 23 O 2.818588 3.502172 3.330784 4.302033 4.694358 11 12 13 14 15 11 H 0.000000 12 H 4.846060 0.000000 13 C 2.217434 3.532063 0.000000 14 H 2.503920 4.192972 1.081770 0.000000 15 H 2.578188 4.193378 1.084753 1.740619 0.000000 16 C 3.532063 2.217410 1.559723 2.193545 2.167080 17 H 4.193622 2.503914 2.193591 2.334709 2.880330 18 H 4.192777 2.578014 2.167097 2.881005 2.256533 19 C 2.951756 4.447653 3.900106 4.030896 4.811647 20 O 3.065978 5.571181 4.571323 4.631364 5.359204 21 O 3.991033 3.989697 4.579827 4.896639 5.503089 22 C 4.448752 2.950158 4.333072 4.645888 5.320599 23 O 5.572227 3.064374 5.278548 5.645950 6.228861 16 17 18 19 20 16 C 0.000000 17 H 1.081785 0.000000 18 H 1.084770 1.740704 0.000000 19 C 4.332984 4.646609 5.320129 0.000000 20 O 5.278508 5.646703 6.228442 1.190993 0.000000 21 O 4.579584 4.897250 5.502246 1.392640 2.266485 22 C 3.899770 4.031450 4.810767 2.286055 3.410389 23 O 4.570926 4.631737 5.358183 3.410420 4.467254 21 22 23 21 O 0.000000 22 C 1.392555 0.000000 23 O 2.266469 1.190997 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 0.349204 0.684924 -1.046156 2 6 0 -1.284822 -1.361952 0.314758 3 6 0 -1.286268 1.361920 0.315204 4 6 0 0.349137 -0.684943 -1.045857 5 1 0 -0.062388 1.323798 -1.792901 6 1 0 -0.062184 -1.324046 -1.792541 7 6 0 -0.880526 -0.698315 1.442547 8 1 0 -0.354721 -1.224060 2.215428 9 6 0 -0.881130 0.698338 1.442640 10 1 0 -0.355684 1.224454 2.215532 11 1 0 -1.134181 2.423063 0.249230 12 1 0 -1.132162 -2.422997 0.248817 13 6 0 -2.381958 0.779438 -0.562290 14 1 0 -2.310007 1.166770 -1.569773 15 1 0 -3.325968 1.127634 -0.156958 16 6 0 -2.381521 -0.780285 -0.562051 17 1 0 -2.310380 -1.167939 -1.569484 18 1 0 -3.324875 -1.128898 -0.155509 19 6 0 1.485336 1.143200 -0.212228 20 8 0 1.915558 2.233843 -0.002776 21 8 0 2.035265 0.000243 0.362814 22 6 0 1.485542 -1.142855 -0.211938 23 8 0 1.916000 -2.233411 -0.002490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2403189 0.8719748 0.6601188 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 821.2562439842 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.609846049 A.U. after 13 cycles Convg = 0.9889D-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 0.000228603 0.000098872 -0.001911308 2 6 -0.000362808 0.000204424 0.000098432 3 6 -0.000313012 -0.000216426 0.000026005 4 6 0.000269947 -0.000080028 -0.001906496 5 1 0.000800659 -0.000214526 0.000009728 6 1 0.000803954 0.000210706 -0.000016104 7 6 0.001404149 -0.000031236 -0.000103749 8 1 -0.000396520 -0.000169054 0.000052291 9 6 0.001399472 0.000051081 -0.000073652 10 1 -0.000404192 0.000158235 0.000054024 11 1 0.000430237 -0.000006006 -0.000433673 12 1 0.000433762 -0.000012468 -0.000439908 13 6 0.000794171 0.000127774 0.000831182 14 1 -0.000294906 0.000250108 0.000222357 15 1 -0.000121566 0.000224753 -0.000222335 16 6 0.000774182 -0.000145344 0.000863019 17 1 -0.000287335 -0.000242288 0.000230256 18 1 -0.000124447 -0.000213718 -0.000249718 19 6 -0.002411853 0.001793266 0.001775471 20 8 -0.000110865 0.001170788 0.000373560 21 8 0.000001289 0.000003745 -0.001308460 22 6 -0.002386701 -0.001799512 0.001747088 23 8 -0.000126221 -0.001163146 0.000381990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411853 RMS 0.000820718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001227239 RMS 0.000306649 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02645 0.00110 0.00683 0.00846 0.00879 Eigenvalues --- 0.00996 0.01401 0.01721 0.02211 0.02396 Eigenvalues --- 0.02452 0.02712 0.02786 0.02905 0.03088 Eigenvalues --- 0.03426 0.03561 0.03649 0.04092 0.04271 Eigenvalues --- 0.04908 0.05052 0.05299 0.05962 0.06476 Eigenvalues --- 0.06920 0.07412 0.07926 0.08209 0.09034 Eigenvalues --- 0.09187 0.09298 0.09795 0.10527 0.11830 Eigenvalues --- 0.13426 0.13757 0.16609 0.18420 0.21124 Eigenvalues --- 0.23117 0.24793 0.25003 0.25661 0.26374 Eigenvalues --- 0.26701 0.26875 0.27856 0.28103 0.30954 Eigenvalues --- 0.30996 0.31476 0.31509 0.32376 0.33131 Eigenvalues --- 0.33613 0.33977 0.35931 0.38708 0.42768 Eigenvalues --- 0.43666 0.95133 0.95453 Eigenvectors required to have negative eigenvalues: R1 R9 R5 R20 R14 1 0.34115 0.33874 0.24238 0.24184 0.19356 R10 R21 R6 D101 D89 1 0.19016 0.14489 0.14443 -0.13185 0.12977 RFO step: Lambda0=2.604614214D-06 Lambda=-1.20604033D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03490131 RMS(Int)= 0.00178336 Iteration 2 RMS(Cart)= 0.00150151 RMS(Int)= 0.00069642 Iteration 3 RMS(Cart)= 0.00000639 RMS(Int)= 0.00069638 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21980 -0.00033 0.00000 -0.00456 -0.00460 4.21520 R2 2.58868 0.00118 0.00000 0.02040 0.02268 2.61136 R3 2.01342 -0.00039 0.00000 -0.00368 -0.00374 2.00968 R4 5.24650 -0.00031 0.00000 -0.02982 -0.02995 5.21655 R5 4.96375 -0.00037 0.00000 -0.00994 -0.01002 4.95374 R6 5.24456 -0.00023 0.00000 0.02471 0.02482 5.26938 R7 5.20199 -0.00007 0.00000 0.06283 0.06284 5.26483 R8 2.80053 -0.00067 0.00000 -0.00973 -0.00917 2.79136 R9 4.21686 -0.00031 0.00000 0.01593 0.01584 4.23269 R10 4.60450 -0.00001 0.00000 0.02157 0.02190 4.62639 R11 2.58815 0.00018 0.00000 -0.00213 -0.00202 2.58613 R12 2.02956 0.00018 0.00000 0.00208 0.00211 2.03167 R13 2.87206 -0.00030 0.00000 -0.00641 -0.00666 2.86540 R14 4.60700 -0.00003 0.00000 0.00701 0.00728 4.61428 R15 2.58802 0.00019 0.00000 -0.00144 -0.00137 2.58666 R16 2.02959 0.00017 0.00000 0.00202 0.00200 2.03159 R17 2.87202 -0.00031 0.00000 -0.00567 -0.00586 2.86616 R18 2.01340 -0.00038 0.00000 -0.00368 -0.00380 2.00960 R19 5.24528 -0.00031 0.00000 -0.02265 -0.02277 5.22250 R20 4.96076 -0.00036 0.00000 0.00771 0.00751 4.96827 R21 5.24366 -0.00022 0.00000 0.03192 0.03203 5.27569 R22 5.20293 -0.00006 0.00000 0.06879 0.06878 5.27171 R23 2.80070 -0.00067 0.00000 -0.01060 -0.01000 2.79070 R24 5.06754 0.00017 0.00000 0.05185 0.05238 5.11993 R25 5.06683 0.00018 0.00000 0.05629 0.05687 5.12370 R26 2.02670 -0.00008 0.00000 -0.00085 -0.00085 2.02585 R27 2.63929 0.00049 0.00000 0.00721 0.00775 2.64704 R28 2.02673 -0.00009 0.00000 -0.00083 -0.00083 2.02590 R29 2.04425 0.00018 0.00000 -0.00164 -0.00278 2.04147 R30 2.04989 0.00009 0.00000 0.00087 0.00087 2.05076 R31 2.94745 0.00030 0.00000 0.00048 -0.00047 2.94698 R32 2.04428 0.00017 0.00000 -0.00159 -0.00283 2.04145 R33 2.04992 0.00008 0.00000 0.00105 0.00105 2.05096 R34 2.25065 0.00110 0.00000 0.00608 0.00608 2.25673 R35 2.63171 0.00094 0.00000 0.01054 0.00899 2.64070 R36 2.63155 0.00094 0.00000 0.01101 0.00948 2.64103 R37 2.25066 0.00108 0.00000 0.00618 0.00618 2.25684 A1 1.87864 -0.00008 0.00000 -0.00196 -0.00215 1.87649 A2 0.87028 -0.00002 0.00000 -0.00836 -0.00854 0.86174 A3 1.69580 -0.00073 0.00000 -0.06753 -0.06771 1.62809 A4 2.21400 -0.00015 0.00000 0.00629 0.00603 2.22003 A5 1.57541 -0.00007 0.00000 -0.00081 -0.00098 1.57443 A6 2.29372 0.00001 0.00000 -0.00025 -0.00044 2.29329 A7 1.60477 -0.00008 0.00000 -0.00154 -0.00182 1.60295 A8 1.74674 -0.00005 0.00000 -0.00209 -0.00272 1.74402 A9 1.88509 0.00049 0.00000 0.00554 0.00387 1.88896 A10 2.04226 0.00031 0.00000 0.00992 0.01006 2.05233 A11 1.29813 0.00014 0.00000 0.00086 0.00112 1.29925 A12 0.91290 0.00014 0.00000 0.01826 0.01883 0.93173 A13 2.10032 -0.00015 0.00000 0.01313 0.01332 2.11364 A14 0.80162 0.00015 0.00000 0.00379 0.00383 0.80545 A15 0.93657 0.00004 0.00000 -0.00003 -0.00021 0.93636 A16 1.30941 0.00008 0.00000 -0.00357 -0.00390 1.30551 A17 1.40383 -0.00067 0.00000 -0.07575 -0.07622 1.32761 A18 0.84428 -0.00001 0.00000 -0.00309 -0.00308 0.84120 A19 0.96726 -0.00005 0.00000 -0.00702 -0.00690 0.96036 A20 1.52159 -0.00072 0.00000 -0.05397 -0.05360 1.46798 A21 2.27287 -0.00077 0.00000 -0.07345 -0.07395 2.19892 A22 2.48731 -0.00077 0.00000 -0.05737 -0.05901 2.42830 A23 2.16097 -0.00016 0.00000 -0.02087 -0.02094 2.14003 A24 1.46152 -0.00008 0.00000 -0.00755 -0.00749 1.45403 A25 2.07980 0.00010 0.00000 0.00178 0.00178 2.08158 A26 2.09743 0.00004 0.00000 0.00430 0.00393 2.10136 A27 2.03225 -0.00011 0.00000 -0.00096 -0.00074 2.03151 A28 2.16009 -0.00016 0.00000 -0.01427 -0.01442 2.14568 A29 1.46182 -0.00008 0.00000 -0.00774 -0.00763 1.45420 A30 2.07991 0.00009 0.00000 0.00062 0.00065 2.08056 A31 2.09772 0.00004 0.00000 0.00278 0.00242 2.10015 A32 2.03229 -0.00011 0.00000 -0.00228 -0.00201 2.03028 A33 1.87922 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0.00010 0.00000 0.02328 0.02349 1.00279 A71 2.60425 0.00001 0.00000 0.01693 0.01685 2.62110 A72 1.77504 -0.00001 0.00000 0.00356 0.00373 1.77876 A73 1.86602 -0.00010 0.00000 0.01250 0.01332 1.87934 A74 1.93711 0.00006 0.00000 0.00563 0.00479 1.94190 A75 1.89777 0.00000 0.00000 -0.01541 -0.01649 1.88128 A76 1.96385 0.00006 0.00000 0.00122 0.00154 1.96539 A77 1.93121 -0.00002 0.00000 0.00734 0.00778 1.93899 A78 1.86326 0.00001 0.00000 -0.01217 -0.01206 1.85121 A79 1.53668 0.00008 0.00000 0.00011 0.00043 1.53711 A80 2.77118 -0.00006 0.00000 -0.00589 -0.00694 2.76425 A81 1.77519 -0.00002 0.00000 -0.00039 -0.00020 1.77499 A82 0.98010 0.00009 0.00000 0.02322 0.02343 1.00353 A83 2.60425 0.00002 0.00000 0.02016 0.01993 2.62418 A84 1.93716 0.00005 0.00000 0.00639 0.00553 1.94269 A85 1.89778 0.00000 0.00000 -0.01506 -0.01590 1.88187 A86 1.86611 -0.00010 0.00000 0.01157 0.01218 1.87830 A87 2.29038 0.00017 0.00000 0.00469 0.00350 2.29388 A88 1.85594 -0.00106 0.00000 -0.02463 -0.02467 1.83126 A89 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-0.55445 D106 0.81058 -0.00015 0.00000 -0.01285 -0.01233 0.79826 D107 -1.21393 -0.00001 0.00000 -0.02487 -0.02560 -1.23952 D108 2.98853 -0.00005 0.00000 0.00057 0.00069 2.98922 D109 -0.53250 0.00008 0.00000 0.00324 0.00335 -0.52915 D110 -2.14251 -0.00019 0.00000 -0.00390 -0.00403 -2.14654 D111 0.00030 0.00000 0.00000 -0.00158 -0.00159 -0.00128 D112 1.82784 -0.00010 0.00000 -0.01530 -0.01513 1.81270 D113 -2.31253 0.00008 0.00000 -0.01298 -0.01270 -2.32523 D114 1.41052 -0.00004 0.00000 0.00500 0.00498 1.41550 D115 -2.72985 0.00015 0.00000 0.00732 0.00742 -2.72244 D116 2.53081 -0.00013 0.00000 -0.00189 -0.00175 2.52907 D117 -1.60956 0.00005 0.00000 0.00043 0.00069 -1.60887 D118 2.38864 -0.00015 0.00000 -0.00247 -0.00190 2.38674 D119 -1.75173 0.00004 0.00000 -0.00015 0.00054 -1.75119 D120 -0.25382 0.00036 0.00000 0.00607 0.00542 -0.24840 D121 1.88900 0.00055 0.00000 0.00840 0.00785 1.89685 D122 -0.00001 0.00000 0.00000 0.00076 0.00076 0.00075 D123 -2.49791 -0.00014 0.00000 0.08585 0.08556 -2.41235 D124 1.55170 -0.00002 0.00000 0.00057 0.00059 1.55229 D125 -0.94621 -0.00016 0.00000 0.08566 0.08539 -0.86081 D126 2.59748 0.00016 0.00000 0.00577 0.00595 2.60344 D127 0.09958 0.00002 0.00000 0.09086 0.09076 0.19034 D128 2.01994 0.00026 0.00000 -0.02685 -0.02652 1.99341 D129 -0.47796 0.00012 0.00000 0.05824 0.05828 -0.41968 D130 0.10378 -0.00032 0.00000 0.05817 0.05820 0.16198 D131 -3.04544 -0.00032 0.00000 -0.01278 -0.01241 -3.05785 D132 -1.83798 -0.00008 0.00000 0.08720 0.08720 -1.75078 D133 1.29598 -0.00007 0.00000 0.01625 0.01659 1.31257 D134 2.84452 0.00010 0.00000 0.11949 0.12032 2.96484 D135 -0.30470 0.00010 0.00000 0.04854 0.04971 -0.25499 D136 -1.41758 0.00007 0.00000 0.08625 0.08706 -1.33052 D137 1.71638 0.00007 0.00000 0.01530 0.01645 1.73283 D138 -2.21627 -0.00015 0.00000 0.08143 0.08082 -2.13545 D139 0.91770 -0.00015 0.00000 0.01048 0.01021 0.92791 D140 -1.79521 -0.00021 0.00000 0.10306 0.10283 -1.69238 D141 1.33875 -0.00021 0.00000 0.03212 0.03222 1.37097 D142 -2.28061 0.00012 0.00000 0.15972 0.15542 -2.12519 D143 0.85336 0.00012 0.00000 0.08877 0.08481 0.93816 D144 -0.80357 -0.00008 0.00000 -0.01607 -0.01616 -0.81972 D145 0.00028 0.00000 0.00000 -0.00225 -0.00225 -0.00197 D146 -2.88875 -0.00018 0.00000 -0.00682 -0.00688 -2.89563 D147 -0.00015 0.00000 0.00000 0.00078 0.00079 0.00064 D148 0.80370 0.00007 0.00000 0.01460 0.01470 0.81840 D149 -2.08534 -0.00010 0.00000 0.01003 0.01007 -2.07527 D150 2.08531 0.00010 0.00000 -0.01015 -0.01018 2.07513 D151 2.88916 0.00017 0.00000 0.00367 0.00373 2.89288 D152 0.00012 0.00000 0.00000 -0.00089 -0.00090 -0.00078 D153 0.84981 -0.00003 0.00000 -0.00532 -0.00540 0.84441 D154 0.00000 0.00000 0.00000 -0.00038 -0.00038 -0.00037 D155 -0.31248 0.00001 0.00000 0.00396 0.00391 -0.30857 D156 -1.32506 -0.00008 0.00000 -0.02082 -0.02119 -1.34625 D157 2.91013 0.00001 0.00000 -0.02948 -0.02951 2.88062 D158 -0.00078 0.00000 0.00000 0.00312 0.00311 0.00233 D159 -0.85059 0.00004 0.00000 0.00806 0.00813 -0.84246 D160 -1.16307 0.00005 0.00000 0.01239 0.01242 -1.15065 D161 -2.17565 -0.00005 0.00000 -0.01238 -0.01268 -2.18833 D162 2.05953 0.00004 0.00000 -0.02104 -0.02100 2.03853 D163 1.16218 -0.00005 0.00000 -0.00892 -0.00897 1.15321 D164 0.31237 -0.00001 0.00000 -0.00398 -0.00394 0.30843 D165 -0.00011 0.00000 0.00000 0.00035 0.00034 0.00023 D166 -1.01269 -0.00010 0.00000 -0.02442 -0.02476 -1.03745 D167 -3.06069 -0.00001 0.00000 -0.03308 -0.03308 -3.09377 D168 2.17385 0.00005 0.00000 0.01719 0.01748 2.19133 D169 1.32404 0.00009 0.00000 0.02213 0.02250 1.34654 D170 1.01156 0.00010 0.00000 0.02646 0.02679 1.03834 D171 -0.00102 0.00000 0.00000 0.00169 0.00169 0.00067 D172 -2.04902 0.00009 0.00000 -0.00697 -0.00663 -2.05565 D173 -2.06148 -0.00004 0.00000 0.02632 0.02640 -2.03508 D174 -2.91129 0.00000 0.00000 0.03126 0.03142 -2.87987 D175 3.05941 0.00001 0.00000 0.03559 0.03571 3.09512 D176 2.04684 -0.00009 0.00000 0.01082 0.01061 2.05744 D177 -0.00117 0.00001 0.00000 0.00216 0.00229 0.00112 D178 0.17291 -0.00041 0.00000 0.10129 0.10280 0.27570 D179 -2.97557 -0.00041 0.00000 0.03642 0.03768 -2.93790 D180 -0.17306 0.00041 0.00000 -0.10075 -0.10228 -0.27533 D181 2.97534 0.00041 0.00000 -0.03746 -0.03878 2.93656 Item Value Threshold Converged? Maximum Force 0.001227 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.298358 0.001800 NO RMS Displacement 0.035238 0.001200 NO Predicted change in Energy=-9.095747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331995 0.691989 -1.096711 2 6 0 -1.276615 -1.364016 0.306562 3 6 0 -1.270860 1.361252 0.302744 4 6 0 0.332977 -0.689882 -1.097597 5 1 0 -0.087100 1.335114 -1.832737 6 1 0 -0.086662 -1.333576 -1.832756 7 6 0 -0.820750 -0.701167 1.413664 8 1 0 -0.267829 -1.231832 2.163286 9 6 0 -0.818795 0.699585 1.412449 10 1 0 -0.265014 1.230160 2.161536 11 1 0 -1.122891 2.423520 0.228758 12 1 0 -1.127224 -2.426029 0.231215 13 6 0 -2.396893 0.779342 -0.530218 14 1 0 -2.377079 1.170539 -1.537005 15 1 0 -3.319250 1.112311 -0.065378 16 6 0 -2.398870 -0.780129 -0.529379 17 1 0 -2.379388 -1.173253 -1.535407 18 1 0 -3.322507 -1.110907 -0.065258 19 6 0 1.418079 1.154277 -0.208674 20 8 0 1.829332 2.249126 0.032810 21 8 0 1.867555 0.001294 0.440421 22 6 0 1.418826 -1.151674 -0.209594 23 8 0 1.832031 -2.246172 0.030434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.963775 0.000000 3 C 2.230590 2.725276 0.000000 4 C 1.381872 2.239845 2.956417 0.000000 5 H 1.063477 3.643741 2.441772 2.194882 0.000000 6 H 2.195439 2.448183 3.636589 1.063437 2.668690 7 C 3.093815 1.368523 2.385438 2.763629 3.901769 8 H 3.832552 2.117202 3.345411 3.359767 4.752901 9 C 2.760482 2.385589 1.368799 3.091525 3.386813 10 H 3.355923 3.345745 2.117550 3.829635 3.999610 11 H 2.621404 3.791452 1.075073 3.684025 2.550931 12 H 3.689816 1.075113 3.790678 2.629094 4.414516 13 C 2.788436 2.559142 1.516705 3.151623 2.709350 14 H 2.786028 3.321706 2.155172 3.316422 2.314853 15 H 3.817317 3.231546 2.096040 4.201445 3.690527 16 C 3.153827 1.516304 2.559365 2.791775 3.393711 17 H 3.320117 2.155307 3.321348 2.789668 3.410996 18 H 4.203536 2.094752 3.233612 3.821720 4.424348 19 C 1.477125 3.724063 2.744956 2.317014 2.221676 20 O 2.437726 4.772488 3.236105 3.486354 2.826375 21 O 2.279864 3.430422 3.423170 2.279946 3.281310 22 C 2.316738 2.752619 3.716409 1.476777 3.329643 23 O 3.486166 3.243166 4.766088 2.437551 4.469908 6 7 8 9 10 6 H 0.000000 7 C 3.387930 0.000000 8 H 4.001440 1.072035 0.000000 9 C 3.898861 1.400754 2.144223 0.000000 10 H 4.749623 2.144336 2.461994 1.072061 0.000000 11 H 4.409011 3.355438 4.223166 2.113185 2.428105 12 H 2.556599 2.113589 2.428490 3.355578 4.223418 13 C 3.390899 2.907716 3.979033 2.504139 3.463190 14 H 3.406475 3.825166 4.890038 3.368876 4.259528 15 H 4.422173 3.423269 4.446698 2.933699 3.781718 16 C 2.711347 2.504419 3.463498 2.908073 3.979400 17 H 2.317479 3.368863 4.259395 3.825288 4.890231 18 H 3.693822 2.934942 3.783132 3.424920 4.448311 19 C 3.330360 3.329716 3.763243 2.799712 2.907999 20 O 4.470696 4.199277 4.588473 3.364083 3.155321 21 O 3.281490 2.944085 3.008110 2.940905 3.003364 22 C 2.221315 2.802432 2.912351 3.326429 3.759083 23 O 2.825897 3.367137 3.160277 4.196942 4.585201 11 12 13 14 15 11 H 0.000000 12 H 4.849551 0.000000 13 C 2.214147 3.530757 0.000000 14 H 2.502172 4.198100 1.080299 0.000000 15 H 2.574835 4.172865 1.085213 1.748360 0.000000 16 C 3.530759 2.214628 1.559473 2.195653 2.154931 17 H 4.198552 2.501663 2.196211 2.343794 2.875436 18 H 4.173360 2.576181 2.155456 2.874868 2.223221 19 C 2.873822 4.414822 3.846814 4.020939 4.739682 20 O 2.963853 5.535130 4.509794 4.617528 5.273508 21 O 3.854185 3.860617 4.442186 4.826413 5.328521 22 C 4.408456 2.881087 4.288512 4.643661 5.253170 23 O 5.529640 2.971507 5.229901 5.643349 6.150145 16 17 18 19 20 16 C 0.000000 17 H 1.080287 0.000000 18 H 1.085323 1.747770 0.000000 19 C 4.291140 4.647405 5.255928 0.000000 20 O 5.231648 5.646707 6.151494 1.194211 0.000000 21 O 4.444493 4.829076 5.331927 1.397398 2.284810 22 C 3.849041 4.023018 4.743704 2.305951 3.434053 23 O 4.512560 4.619422 5.278943 3.433887 4.495299 21 22 23 21 O 0.000000 22 C 1.397574 0.000000 23 O 2.284831 1.194268 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 -0.348490 -0.691337 -1.107525 2 6 0 1.242657 1.361849 0.319584 3 6 0 1.231335 -1.363402 0.316559 4 6 0 -0.346605 0.690533 -1.108872 5 1 0 0.080513 -1.335585 -1.836830 6 1 0 0.085585 1.333100 -1.837719 7 6 0 0.768503 0.700334 1.419780 8 1 0 0.205250 1.232402 2.160664 9 6 0 0.763675 -0.700412 1.418988 10 1 0 0.197380 -1.229579 2.159667 11 1 0 1.082325 -2.425389 0.240656 12 1 0 1.096631 2.424141 0.241612 13 6 0 2.371206 -0.784108 -0.499228 14 1 0 2.366023 -1.175621 -1.506073 15 1 0 3.285638 -1.118811 -0.020192 16 6 0 2.376389 0.775356 -0.498862 17 1 0 2.373145 1.168162 -1.505199 18 1 0 3.293482 1.104396 -0.020741 19 6 0 -1.449014 -1.151072 -0.236096 20 8 0 -1.866180 -2.244986 -0.000592 21 8 0 -1.906008 0.003064 0.405658 22 6 0 -1.444986 1.154875 -0.237772 23 8 0 -1.859562 2.250306 -0.004463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2307692 0.9123408 0.6805354 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 827.0692051886 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.608288173 A.U. after 17 cycles Convg = 0.7523D-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 -0.000277766 -0.011738712 -0.003351545 2 6 0.000379349 -0.000143804 0.000047095 3 6 -0.000505286 0.000444610 0.000575964 4 6 -0.000097963 0.011531138 -0.003284092 5 1 0.001036521 -0.000182355 -0.002247333 6 1 0.000992379 0.000242519 -0.002241066 7 6 -0.001453429 0.002381828 0.001018055 8 1 0.000058306 0.000700777 0.000168001 9 6 -0.001466213 -0.002428066 0.001033722 10 1 0.000034892 -0.000724398 0.000155021 11 1 0.000757709 -0.000823126 -0.000093880 12 1 0.000583007 0.000861727 0.000042823 13 6 -0.000358697 -0.001367862 0.003185546 14 1 -0.000379738 0.000825210 -0.000384295 15 1 -0.000306245 0.001728180 -0.002328361 16 6 -0.000569582 0.001142443 0.003354946 17 1 -0.000250677 -0.000786980 -0.000386906 18 1 -0.000389416 -0.001578225 -0.002364807 19 6 -0.008818327 -0.000175410 0.006138995 20 8 0.002094461 -0.006478040 -0.001506043 21 8 0.015810131 0.000092467 -0.002086670 22 6 -0.008923507 -0.000017856 0.005961732 23 8 0.002050088 0.006493935 -0.001406902 ------------------------------------------------------------------- Cartesian Forces: Max 0.015810131 RMS 0.003716241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010965618 RMS 0.001287867 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 --- -0.02720 0.00239 0.00689 0.00861 0.00939 Eigenvalues --- 0.01001 0.01731 0.02073 0.02227 0.02416 Eigenvalues --- 0.02637 0.02768 0.02811 0.02957 0.03096 Eigenvalues --- 0.03493 0.03502 0.03583 0.04065 0.04256 Eigenvalues --- 0.05029 0.05185 0.05489 0.06144 0.06510 Eigenvalues --- 0.07057 0.07531 0.07837 0.08206 0.08670 Eigenvalues --- 0.09052 0.09110 0.09729 0.10238 0.11925 Eigenvalues --- 0.13396 0.13638 0.16745 0.18440 0.21282 Eigenvalues --- 0.23557 0.24785 0.24882 0.25735 0.26435 Eigenvalues --- 0.26709 0.27010 0.27928 0.28157 0.30953 Eigenvalues --- 0.30954 0.31409 0.31551 0.32393 0.33134 Eigenvalues --- 0.33613 0.33952 0.36166 0.38405 0.42456 Eigenvalues --- 0.43941 0.95133 0.95590 Eigenvectors required to have negative eigenvalues: R9 R1 R20 R5 R10 1 -0.33770 -0.33563 -0.23812 -0.23460 -0.19512 R14 R21 R6 D101 D89 1 -0.19496 -0.15393 -0.15181 0.12857 -0.12786 RFO step: Lambda0=2.461214311D-04 Lambda=-3.78133531D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01835421 RMS(Int)= 0.00060872 Iteration 2 RMS(Cart)= 0.00049927 RMS(Int)= 0.00019083 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00019083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21520 0.00090 0.00000 -0.02418 -0.02423 4.19098 R2 2.61136 -0.01097 0.00000 -0.01838 -0.01801 2.59335 R3 2.00968 0.00079 0.00000 0.00198 0.00192 2.01160 R4 5.21655 0.00077 0.00000 0.01411 0.01414 5.23069 R5 4.95374 0.00037 0.00000 -0.02369 -0.02379 4.92995 R6 5.26938 0.00042 0.00000 -0.01329 -0.01325 5.25613 R7 5.26483 0.00067 0.00000 -0.01445 -0.01445 5.25038 R8 2.79136 0.00246 0.00000 0.00400 0.00409 2.79545 R9 4.23269 0.00071 0.00000 -0.03130 -0.03135 4.20134 R10 4.62639 0.00063 0.00000 -0.01622 -0.01613 4.61026 R11 2.58613 -0.00004 0.00000 0.00778 0.00786 2.59399 R12 2.03167 -0.00084 0.00000 -0.00219 -0.00217 2.02950 R13 2.86540 -0.00015 0.00000 0.00369 0.00364 2.86904 R14 4.61428 0.00069 0.00000 -0.01119 -0.01112 4.60316 R15 2.58666 0.00004 0.00000 0.00767 0.00772 2.59437 R16 2.03159 -0.00085 0.00000 -0.00216 -0.00215 2.02944 R17 2.86616 -0.00021 0.00000 0.00324 0.00319 2.86934 R18 2.00960 0.00077 0.00000 0.00203 0.00197 2.01157 R19 5.22250 0.00071 0.00000 0.01188 0.01191 5.23442 R20 4.96827 0.00025 0.00000 -0.02888 -0.02899 4.93927 R21 5.27569 0.00043 0.00000 -0.01531 -0.01527 5.26042 R22 5.27171 0.00063 0.00000 -0.01678 -0.01679 5.25492 R23 2.79070 0.00238 0.00000 0.00417 0.00425 2.79496 R24 5.11993 -0.00025 0.00000 -0.01016 -0.01004 5.10988 R25 5.12370 -0.00025 0.00000 -0.01134 -0.01122 5.11248 R26 2.02585 -0.00020 0.00000 -0.00190 -0.00190 2.02395 R27 2.64704 -0.00422 0.00000 -0.01533 -0.01525 2.63179 R28 2.02590 -0.00023 0.00000 -0.00195 -0.00195 2.02395 R29 2.04147 0.00001 0.00000 0.00075 0.00055 2.04202 R30 2.05076 -0.00021 0.00000 -0.00269 -0.00269 2.04806 R31 2.94698 -0.00082 0.00000 -0.00054 -0.00072 2.94625 R32 2.04145 0.00001 0.00000 0.00079 0.00058 2.04203 R33 2.05096 -0.00020 0.00000 -0.00275 -0.00275 2.04822 R34 2.25673 -0.00552 0.00000 -0.00596 -0.00596 2.25077 R35 2.64070 -0.00202 0.00000 -0.00566 -0.00588 2.63482 R36 2.64103 -0.00191 0.00000 -0.00573 -0.00595 2.63508 R37 2.25684 -0.00552 0.00000 -0.00600 -0.00600 2.25084 A1 1.87649 0.00074 0.00000 0.00154 0.00147 1.87796 A2 0.86174 -0.00011 0.00000 0.00317 0.00316 0.86490 A3 1.62809 0.00046 0.00000 0.02877 0.02872 1.65682 A4 2.22003 0.00016 0.00000 -0.00432 -0.00438 2.21565 A5 1.57443 0.00067 0.00000 0.00032 0.00029 1.57472 A6 2.29329 0.00051 0.00000 0.00314 0.00309 2.29638 A7 1.60295 0.00098 0.00000 0.00176 0.00171 1.60466 A8 1.74402 0.00096 0.00000 0.00252 0.00242 1.74644 A9 1.88896 -0.00099 0.00000 -0.00450 -0.00482 1.88414 A10 2.05233 -0.00032 0.00000 0.00474 0.00474 2.05706 A11 1.29925 -0.00005 0.00000 0.00592 0.00598 1.30523 A12 0.93173 -0.00036 0.00000 -0.00101 -0.00092 0.93081 A13 2.11364 0.00052 0.00000 -0.00373 -0.00396 2.10968 A14 0.80545 -0.00031 0.00000 0.00080 0.00078 0.80623 A15 0.93636 0.00001 0.00000 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-2.18833 0.00032 0.00000 0.00682 0.00678 -2.18155 D162 2.03853 0.00030 0.00000 0.00933 0.00935 2.04789 D163 1.15321 -0.00003 0.00000 -0.00379 -0.00378 1.14943 D164 0.30843 0.00007 0.00000 0.00229 0.00229 0.31072 D165 0.00023 -0.00001 0.00000 -0.00014 -0.00014 0.00009 D166 -1.03745 0.00033 0.00000 0.00425 0.00423 -1.03322 D167 -3.09377 0.00030 0.00000 0.00676 0.00680 -3.08697 D168 2.19133 -0.00034 0.00000 -0.00827 -0.00824 2.18309 D169 1.34654 -0.00024 0.00000 -0.00219 -0.00216 1.34439 D170 1.03834 -0.00032 0.00000 -0.00462 -0.00459 1.03375 D171 0.00067 0.00002 0.00000 -0.00022 -0.00022 0.00044 D172 -2.05565 -0.00001 0.00000 0.00229 0.00235 -2.05330 D173 -2.03508 -0.00030 0.00000 -0.01114 -0.01116 -2.04624 D174 -2.87987 -0.00020 0.00000 -0.00505 -0.00508 -2.88495 D175 3.09512 -0.00028 0.00000 -0.00748 -0.00752 3.08760 D176 2.05744 0.00005 0.00000 -0.00309 -0.00315 2.05429 D177 0.00112 0.00003 0.00000 -0.00058 -0.00057 0.00055 D178 0.27570 -0.00296 0.00000 -0.07060 -0.06974 0.20597 D179 -2.93790 -0.00049 0.00000 0.00268 0.00284 -2.93506 D180 -0.27533 0.00298 0.00000 0.07059 0.06972 -0.20561 D181 2.93656 0.00052 0.00000 -0.00191 -0.00210 2.93446 Item Value Threshold Converged? Maximum Force 0.010966 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.159028 0.001800 NO RMS Displacement 0.018272 0.001200 NO Predicted change in Energy=-1.951086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321727 0.686838 -1.076007 2 6 0 -1.280947 -1.357502 0.309083 3 6 0 -1.277789 1.355853 0.306914 4 6 0 0.322500 -0.685506 -1.076642 5 1 0 -0.090742 1.326795 -1.819966 6 1 0 -0.090370 -1.325766 -1.820092 7 6 0 -0.850457 -0.696809 1.432656 8 1 0 -0.306865 -1.222744 2.190946 9 6 0 -0.849431 0.695873 1.431967 10 1 0 -0.305321 1.221744 2.189925 11 1 0 -1.125942 2.416551 0.234823 12 1 0 -1.128573 -2.418116 0.236425 13 6 0 -2.404411 0.779229 -0.531979 14 1 0 -2.374745 1.171026 -1.538603 15 1 0 -3.328805 1.120838 -0.080987 16 6 0 -2.405643 -0.779860 -0.531399 17 1 0 -2.376160 -1.172913 -1.537543 18 1 0 -3.330881 -1.119744 -0.080636 19 6 0 1.434006 1.143047 -0.214033 20 8 0 1.877074 2.229721 -0.010462 21 8 0 1.951709 0.000791 0.395286 22 6 0 1.434489 -1.141527 -0.214640 23 8 0 1.878644 -2.227949 -0.011870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.943869 0.000000 3 C 2.217769 2.713357 0.000000 4 C 1.372344 2.223253 2.939778 0.000000 5 H 1.064495 3.626967 2.435886 2.184640 0.000000 6 H 2.184963 2.439645 3.622871 1.064478 2.652561 7 C 3.095462 1.372681 2.379775 2.769934 3.905341 8 H 3.835962 2.123300 3.337878 3.370735 4.757548 9 C 2.767964 2.379794 1.372883 3.094309 3.398343 10 H 3.368327 3.337952 2.123537 3.834347 4.017002 11 H 2.608817 3.777964 1.073935 3.666153 2.545852 12 H 3.669684 1.073964 3.777575 2.613751 4.396611 13 C 2.781426 2.556398 1.518391 3.142952 2.704035 14 H 2.778380 3.317196 2.154856 3.306849 2.306534 15 H 3.808517 3.238525 2.100563 4.193595 3.681238 16 C 3.144257 1.518230 2.556578 2.783695 3.384844 17 H 3.309121 2.154899 3.317092 2.780784 3.398741 18 H 4.194764 2.100152 3.239439 3.811533 4.416936 19 C 1.479287 3.727917 2.769568 2.307193 2.222079 20 O 2.436182 4.789925 3.289002 3.471597 2.821680 21 O 2.300479 3.507486 3.503378 2.300412 3.291995 22 C 2.307186 2.773901 3.723624 1.479027 3.316023 23 O 3.471651 3.292978 4.786264 2.436073 4.447909 6 7 8 9 10 6 H 0.000000 7 C 3.399072 0.000000 8 H 4.018197 1.071028 0.000000 9 C 3.903727 1.392683 2.133428 0.000000 10 H 4.755655 2.133419 2.444489 1.071026 0.000000 11 H 4.393179 3.347194 4.212097 2.114319 2.433804 12 H 2.549580 2.114525 2.433982 3.347262 4.212183 13 C 3.383050 2.907448 3.977676 2.506390 3.465654 14 H 3.395818 3.826310 4.890378 3.372927 4.264623 15 H 4.415634 3.425956 4.448166 2.935459 3.782682 16 C 2.705408 2.506595 3.465859 2.907644 3.977861 17 H 2.308253 3.372911 4.264515 3.826389 4.890478 18 H 3.683621 2.936228 3.783565 3.426664 4.448824 19 C 3.316351 3.363841 3.796251 2.850152 2.968243 20 O 4.448268 4.252834 4.640614 3.444869 3.258922 21 O 3.292072 3.068373 3.134100 3.066632 3.131396 22 C 2.221849 2.851725 2.970817 3.362090 3.793933 23 O 2.821457 3.446597 3.261792 4.251564 4.638749 11 12 13 14 15 11 H 0.000000 12 H 4.834667 0.000000 13 C 2.214338 3.527211 0.000000 14 H 2.501176 4.193519 1.080591 0.000000 15 H 2.575114 4.179230 1.083787 1.742812 0.000000 16 C 3.527290 2.214575 1.559090 2.195762 2.160499 17 H 4.193874 2.500792 2.196091 2.343940 2.879303 18 H 4.179313 2.576132 2.160592 2.878800 2.240584 19 C 2.894238 4.410397 3.868707 4.032599 4.764721 20 O 3.018803 5.540511 4.550497 4.640476 5.323136 21 O 3.915811 3.919756 4.521235 4.881350 5.418964 22 C 4.406556 2.898694 4.304318 4.648768 5.274953 23 O 5.537126 3.023437 5.259105 5.654667 6.191662 16 17 18 19 20 16 C 0.000000 17 H 1.080595 0.000000 18 H 1.083870 1.742670 0.000000 19 C 4.305949 4.651098 5.276568 0.000000 20 O 5.260288 5.656845 6.192467 1.191055 0.000000 21 O 4.522685 4.883017 5.421057 1.394287 2.266789 22 C 3.870111 4.033869 4.767304 2.284574 3.406301 23 O 4.552141 4.641566 5.326537 3.406198 4.457671 21 22 23 21 O 0.000000 22 C 1.394423 0.000000 23 O 2.266803 1.191093 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 -0.343436 -0.686481 -1.076164 2 6 0 1.259242 1.356325 0.311184 3 6 0 1.253060 -1.357025 0.309504 4 6 0 -0.342677 0.685862 -1.077049 5 1 0 0.069540 -1.327035 -1.819327 6 1 0 0.072127 1.325525 -1.819937 7 6 0 0.826170 0.696319 1.434169 8 1 0 0.281921 1.222999 2.191469 9 6 0 0.823592 -0.696361 1.433732 10 1 0 0.277652 -1.221486 2.190891 11 1 0 1.100148 -2.417566 0.237357 12 1 0 1.108170 2.417094 0.238083 13 6 0 2.381700 -0.781812 -0.527642 14 1 0 2.353251 -1.173761 -1.534242 15 1 0 3.304971 -1.124370 -0.075071 16 6 0 2.384671 0.777275 -0.527345 17 1 0 2.357278 1.170175 -1.533607 18 1 0 3.309546 1.116210 -0.075125 19 6 0 -1.457637 -1.141291 -0.215935 20 8 0 -1.902251 -2.227433 -0.012894 21 8 0 -1.975065 0.001654 0.392326 22 6 0 -1.455571 1.143282 -0.216959 23 8 0 -1.898846 2.230236 -0.015116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2435774 0.8899321 0.6714974 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 824.8932020039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.609969138 A.U. after 15 cycles Convg = 0.3178D-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 -0.002473022 -0.000415620 0.001559105 2 6 0.000884302 -0.000629081 -0.000193321 3 6 0.000500198 0.000752350 0.000098546 4 6 -0.002486379 0.000251736 0.001558782 5 1 0.001505342 0.000182615 -0.001151336 6 1 0.001486418 -0.000146643 -0.001144178 7 6 -0.000039860 -0.000390422 -0.001079150 8 1 -0.000074508 -0.000854171 0.000682007 9 6 -0.000028539 0.000374060 -0.001093877 10 1 -0.000082322 0.000858739 0.000680349 11 1 0.000557364 0.000150628 -0.000208416 12 1 0.000492931 -0.000116442 -0.000149316 13 6 0.000918974 -0.000843362 0.002035640 14 1 -0.000029588 0.000482526 -0.000450291 15 1 -0.000904434 0.001090763 -0.000872067 16 6 0.000841804 0.000772161 0.002153727 17 1 0.000016691 -0.000454648 -0.000440797 18 1 -0.000908735 -0.001052133 -0.000898757 19 6 0.001043347 0.002012901 0.000201700 20 8 -0.000762139 0.002034976 0.001079618 21 8 -0.000693485 0.000042915 -0.003603376 22 6 0.001020517 -0.002084617 0.000117129 23 8 -0.000784875 -0.002019232 0.001118282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603376 RMS 0.001117642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002563952 RMS 0.000391565 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02967 0.00467 0.00684 0.00865 0.00944 Eigenvalues --- 0.00995 0.01721 0.02173 0.02336 0.02401 Eigenvalues --- 0.02739 0.02749 0.02804 0.02918 0.03102 Eigenvalues --- 0.03432 0.03525 0.03631 0.04081 0.04267 Eigenvalues --- 0.05017 0.05096 0.05377 0.06031 0.06477 Eigenvalues --- 0.06953 0.07475 0.07836 0.08168 0.08750 Eigenvalues --- 0.09105 0.09116 0.09746 0.10293 0.11808 Eigenvalues --- 0.13403 0.13712 0.16832 0.18306 0.21285 Eigenvalues --- 0.23396 0.24849 0.25004 0.25656 0.26486 Eigenvalues --- 0.26686 0.27134 0.27828 0.28070 0.30954 Eigenvalues --- 0.31016 0.31435 0.31939 0.32286 0.33177 Eigenvalues --- 0.33613 0.34022 0.36328 0.38561 0.42663 Eigenvalues --- 0.44386 0.95133 0.95756 Eigenvectors required to have negative eigenvalues: R9 R1 R20 R5 R10 1 -0.33945 -0.33572 -0.24435 -0.24012 -0.18952 R14 R21 R6 D101 D89 1 -0.18827 -0.15076 -0.14852 0.13062 -0.13044 RFO step: Lambda0=3.159906397D-05 Lambda=-5.65158267D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00926007 RMS(Int)= 0.00017555 Iteration 2 RMS(Cart)= 0.00019297 RMS(Int)= 0.00005491 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19098 -0.00029 0.00000 0.02906 0.02903 4.22001 R2 2.59335 0.00215 0.00000 -0.00081 -0.00078 2.59257 R3 2.01160 0.00016 0.00000 0.00083 0.00087 2.01247 R4 5.23069 -0.00026 0.00000 0.00708 0.00703 5.23773 R5 4.92995 -0.00021 0.00000 0.02031 0.02034 4.95029 R6 5.25613 -0.00020 0.00000 0.00401 0.00399 5.26013 R7 5.25038 -0.00006 0.00000 -0.01351 -0.01350 5.23688 R8 2.79545 0.00030 0.00000 0.00286 0.00288 2.79833 R9 4.20134 -0.00037 0.00000 0.02001 0.01997 4.22131 R10 4.61026 0.00008 0.00000 0.00944 0.00943 4.61970 R11 2.59399 -0.00009 0.00000 -0.00642 -0.00638 2.58761 R12 2.02950 0.00011 0.00000 0.00011 0.00011 2.02961 R13 2.86904 0.00002 0.00000 0.00047 0.00050 2.86954 R14 4.60316 0.00014 0.00000 0.01591 0.01590 4.61906 R15 2.59437 -0.00009 0.00000 -0.00673 -0.00668 2.58769 R16 2.02944 0.00013 0.00000 0.00013 0.00013 2.02958 R17 2.86934 -0.00001 0.00000 0.00015 0.00020 2.86954 R18 2.01157 0.00016 0.00000 0.00085 0.00089 2.01246 R19 5.23442 -0.00027 0.00000 0.00398 0.00392 5.23834 R20 4.93927 -0.00026 0.00000 0.01263 0.01265 4.95192 R21 5.26042 -0.00021 0.00000 0.00102 0.00101 5.26143 R22 5.25492 -0.00010 0.00000 -0.01599 -0.01598 5.23894 R23 2.79496 0.00028 0.00000 0.00318 0.00321 2.79816 R24 5.10988 0.00038 0.00000 -0.00720 -0.00719 5.10270 R25 5.11248 0.00041 0.00000 -0.00893 -0.00891 5.10357 R26 2.02395 0.00086 0.00000 0.00341 0.00341 2.02736 R27 2.63179 0.00172 0.00000 0.01016 0.01021 2.64200 R28 2.02395 0.00086 0.00000 0.00339 0.00339 2.02734 R29 2.04202 0.00041 0.00000 0.00209 0.00207 2.04410 R30 2.04806 0.00075 0.00000 0.00296 0.00296 2.05102 R31 2.94625 0.00094 0.00000 0.00344 0.00345 2.94971 R32 2.04203 0.00041 0.00000 0.00204 0.00202 2.04405 R33 2.04822 0.00073 0.00000 0.00279 0.00279 2.05101 R34 2.25077 0.00176 0.00000 0.00185 0.00185 2.25262 R35 2.63482 0.00060 0.00000 0.00031 0.00024 2.63506 R36 2.63508 0.00066 0.00000 0.00016 0.00010 2.63518 R37 2.25084 0.00174 0.00000 0.00178 0.00178 2.25262 A1 1.87796 0.00003 0.00000 0.00052 0.00052 1.87848 A2 0.86490 0.00006 0.00000 0.00054 0.00051 0.86542 A3 1.65682 -0.00031 0.00000 0.01458 0.01459 1.67140 A4 2.21565 -0.00009 0.00000 0.00037 0.00034 2.21598 A5 1.57472 -0.00003 0.00000 0.00087 0.00088 1.57560 A6 2.29638 0.00008 0.00000 -0.00104 -0.00104 2.29534 A7 1.60466 -0.00010 0.00000 0.00015 0.00016 1.60482 A8 1.74644 -0.00009 0.00000 0.00022 0.00022 1.74666 A9 1.88414 0.00048 0.00000 0.00373 0.00362 1.88776 A10 2.05706 0.00020 0.00000 -0.00728 -0.00727 2.04980 A11 1.30523 0.00013 0.00000 -0.00374 -0.00372 1.30151 A12 0.93081 0.00018 0.00000 -0.00596 -0.00593 0.92488 A13 2.10968 -0.00039 0.00000 -0.00760 -0.00750 2.10218 A14 0.80623 0.00010 0.00000 -0.00253 -0.00253 0.80370 A15 0.93722 -0.00009 0.00000 -0.00202 -0.00203 0.93519 A16 1.30741 0.00000 0.00000 -0.00132 -0.00135 1.30607 A17 1.35837 -0.00006 0.00000 0.01877 0.01874 1.37711 A18 0.84439 0.00010 0.00000 -0.00082 -0.00083 0.84356 A19 0.96375 0.00009 0.00000 0.00015 0.00014 0.96389 A20 1.49069 -0.00043 0.00000 0.01028 0.01033 1.50103 A21 2.23032 -0.00028 0.00000 0.01502 0.01498 2.24530 A22 2.45437 -0.00035 0.00000 0.01020 0.01008 2.46444 A23 2.15922 0.00009 0.00000 -0.00532 -0.00535 2.15387 A24 1.45510 -0.00004 0.00000 -0.00172 -0.00168 1.45342 A25 2.07855 0.00021 0.00000 0.00292 0.00289 2.08144 A26 2.09708 -0.00044 0.00000 0.00008 -0.00002 2.09706 A27 2.03018 0.00018 0.00000 0.00322 0.00321 2.03338 A28 2.16246 0.00006 0.00000 -0.00826 -0.00828 2.15418 A29 1.45480 -0.00005 0.00000 -0.00167 -0.00163 1.45317 A30 2.07795 0.00021 0.00000 0.00349 0.00343 2.08138 A31 2.09636 -0.00041 0.00000 0.00085 0.00072 2.09708 A32 2.02963 0.00018 0.00000 0.00387 0.00383 2.03347 A33 1.87713 0.00002 0.00000 0.00112 0.00113 1.87825 A34 2.21628 -0.00007 0.00000 -0.00013 -0.00015 2.21613 A35 1.57422 -0.00005 0.00000 0.00122 0.00121 1.57543 A36 2.29473 0.00007 0.00000 0.00022 0.00023 2.29496 A37 1.60406 -0.00013 0.00000 0.00062 0.00062 1.60467 A38 1.74651 -0.00011 0.00000 0.00023 0.00022 1.74672 A39 1.88439 0.00049 0.00000 0.00362 0.00350 1.88789 A40 0.86375 0.00006 0.00000 0.00129 0.00126 0.86502 A41 1.65668 -0.00032 0.00000 0.01456 0.01457 1.67125 A42 2.05556 0.00021 0.00000 -0.00614 -0.00612 2.04944 A43 1.30448 0.00013 0.00000 -0.00322 -0.00319 1.30129 A44 0.93030 0.00020 0.00000 -0.00556 -0.00552 0.92478 A45 2.10971 -0.00042 0.00000 -0.00762 -0.00753 2.10219 A46 0.80530 0.00010 0.00000 -0.00177 -0.00176 0.80354 A47 0.93653 -0.00009 0.00000 -0.00154 -0.00154 0.93498 A48 1.30620 0.00000 0.00000 -0.00051 -0.00053 1.30567 A49 1.35834 -0.00007 0.00000 0.01870 0.01868 1.37702 A50 0.84336 0.00011 0.00000 -0.00007 -0.00007 0.84329 A51 0.96222 0.00010 0.00000 0.00118 0.00117 0.96340 A52 1.49094 -0.00044 0.00000 0.00998 0.01003 1.50097 A53 2.22967 -0.00029 0.00000 0.01535 0.01531 2.24498 A54 2.45308 -0.00035 0.00000 0.01093 0.01082 2.46389 A55 2.09709 -0.00023 0.00000 -0.00402 -0.00406 2.09303 A56 2.07275 0.00012 0.00000 0.00354 0.00355 2.07630 A57 2.01359 0.00005 0.00000 0.00309 0.00310 2.01668 A58 1.56596 0.00006 0.00000 -0.00003 -0.00003 1.56593 A59 2.08407 0.00013 0.00000 0.00302 0.00300 2.08708 A60 1.56829 0.00003 0.00000 -0.00206 -0.00206 1.56623 A61 2.01293 0.00005 0.00000 0.00357 0.00359 2.01653 A62 2.07248 0.00011 0.00000 0.00381 0.00383 2.07631 A63 2.09719 -0.00023 0.00000 -0.00410 -0.00416 2.09303 A64 2.08406 0.00013 0.00000 0.00300 0.00298 2.08704 A65 2.75937 -0.00003 0.00000 0.00851 0.00841 2.76778 A66 1.53842 0.00010 0.00000 -0.00119 -0.00120 1.53722 A67 1.93543 -0.00012 0.00000 -0.00169 -0.00166 1.93377 A68 1.85798 0.00003 0.00000 0.00246 0.00247 1.86046 A69 1.96075 0.00022 0.00000 0.00321 0.00322 1.96397 A70 0.99961 -0.00002 0.00000 -0.00864 -0.00861 0.99101 A71 2.61431 -0.00012 0.00000 -0.00379 -0.00374 2.61057 A72 1.77558 0.00008 0.00000 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D162 2.04789 0.00018 0.00000 0.00596 0.00590 2.05378 D163 1.14943 -0.00005 0.00000 0.00664 0.00664 1.15607 D164 0.31072 0.00006 0.00000 -0.00006 -0.00005 0.31067 D165 0.00009 0.00000 0.00000 -0.00017 -0.00017 -0.00009 D166 -1.03322 -0.00001 0.00000 0.00880 0.00877 -1.02446 D167 -3.08697 0.00016 0.00000 0.01414 0.01408 -3.07289 D168 2.18309 -0.00004 0.00000 -0.00290 -0.00286 2.18023 D169 1.34439 0.00006 0.00000 -0.00960 -0.00955 1.33483 D170 1.03375 0.00001 0.00000 -0.00971 -0.00967 1.02408 D171 0.00044 0.00000 0.00000 -0.00073 -0.00073 -0.00029 D172 -2.05330 0.00016 0.00000 0.00460 0.00458 -2.04873 D173 -2.04624 -0.00019 0.00000 -0.00837 -0.00829 -2.05453 D174 -2.88495 -0.00009 0.00000 -0.01508 -0.01498 -2.89993 D175 3.08760 -0.00015 0.00000 -0.01519 -0.01510 3.07250 D176 2.05429 -0.00016 0.00000 -0.00621 -0.00616 2.04813 D177 0.00055 0.00001 0.00000 -0.00087 -0.00085 -0.00030 D178 0.20597 -0.00021 0.00000 -0.03544 -0.03549 0.17047 D179 -2.93506 -0.00020 0.00000 -0.04609 -0.04620 -2.98125 D180 -0.20561 0.00021 0.00000 0.03522 0.03527 -0.17034 D181 2.93446 0.00021 0.00000 0.04647 0.04658 2.98104 Item Value Threshold Converged? Maximum Force 0.002564 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.086871 0.001800 NO RMS Displacement 0.009234 0.001200 NO Predicted change in Energy=-2.864876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323754 0.686124 -1.070574 2 6 0 -1.288760 -1.362260 0.319036 3 6 0 -1.288559 1.362021 0.318845 4 6 0 0.323970 -0.685805 -1.070738 5 1 0 -0.092619 1.326556 -1.812605 6 1 0 -0.092529 -1.326307 -1.812627 7 6 0 -0.857615 -0.699145 1.436794 8 1 0 -0.319522 -1.228735 2.199000 9 6 0 -0.857555 0.698940 1.436732 10 1 0 -0.319368 1.228515 2.198868 11 1 0 -1.132240 2.421977 0.244382 12 1 0 -1.132544 -2.422251 0.244576 13 6 0 -2.405174 0.780313 -0.530048 14 1 0 -2.364463 1.170595 -1.538053 15 1 0 -3.337569 1.124746 -0.094157 16 6 0 -2.405535 -0.780604 -0.529676 17 1 0 -2.365300 -1.171388 -1.537478 18 1 0 -3.337979 -1.124297 -0.093327 19 6 0 1.450020 1.147742 -0.227228 20 8 0 1.874503 2.240271 -0.010114 21 8 0 1.993246 0.000182 0.349316 22 6 0 1.450080 -1.147426 -0.227336 23 8 0 1.874827 -2.239894 -0.010422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.954166 0.000000 3 C 2.233131 2.724281 0.000000 4 C 1.371929 2.233822 2.953774 0.000000 5 H 1.064955 3.633783 2.444302 2.184836 0.000000 6 H 2.184906 2.444637 3.633287 1.064948 2.652863 7 C 3.098628 1.369303 2.384098 2.772009 3.904776 8 H 3.843255 2.119320 3.344552 3.376395 4.761720 9 C 2.771685 2.384057 1.369347 3.098536 3.396649 10 H 3.375952 3.344489 2.119349 3.843024 4.019073 11 H 2.619583 3.788208 1.074005 3.675377 2.551853 12 H 3.675924 1.074024 3.788214 2.620443 4.400794 13 C 2.783539 2.560848 1.518497 3.144849 2.700231 14 H 2.771238 3.319830 2.154596 3.300345 2.293683 15 H 3.814586 3.248622 2.103643 4.199842 3.677430 16 C 3.145294 1.518493 2.560950 2.784228 3.381658 17 H 3.301418 2.154534 3.320161 2.772329 3.388288 18 H 4.200110 2.103799 3.248351 3.815426 4.415309 19 C 1.480810 3.754921 2.800700 2.311145 2.219263 20 O 2.438190 4.805497 3.299167 3.477211 2.820181 21 O 2.296477 3.553692 3.553276 2.296435 3.283901 22 C 2.311183 2.801058 3.754435 1.480725 3.318672 23 O 3.477259 3.299555 4.805123 2.438159 4.454017 6 7 8 9 10 6 H 0.000000 7 C 3.396679 0.000000 8 H 4.019229 1.072832 0.000000 9 C 3.904514 1.398085 2.141603 0.000000 10 H 4.761373 2.141574 2.457251 1.072821 0.000000 11 H 4.400218 3.352412 4.220041 2.113293 2.430047 12 H 2.552412 2.113306 2.430073 3.352415 4.220024 13 C 3.381004 2.907267 3.979186 2.503991 3.463879 14 H 3.386975 3.823118 4.889186 3.367875 4.260322 15 H 4.414871 3.438104 4.461620 2.945404 3.791868 16 C 2.700695 2.503936 3.463805 2.907242 3.979146 17 H 2.294601 3.367851 4.260254 3.823265 4.889341 18 H 3.678281 2.945205 3.791669 3.437700 4.461154 19 C 3.318714 3.391922 3.829557 2.880119 3.003865 20 O 4.454071 4.265932 4.661323 3.454447 3.273580 21 O 3.283905 3.130347 3.206316 3.130143 3.205905 22 C 2.219187 2.880233 3.004199 3.391662 3.829166 23 O 2.820119 3.454645 3.274012 4.265783 4.661042 11 12 13 14 15 11 H 0.000000 12 H 4.844228 0.000000 13 C 2.217017 3.532145 0.000000 14 H 2.502279 4.195704 1.081689 0.000000 15 H 2.580870 4.190234 1.085355 1.741801 0.000000 16 C 3.532276 2.216974 1.560917 2.196745 2.165346 17 H 4.196157 2.502012 2.196734 2.341984 2.881096 18 H 4.189915 2.581242 2.165269 2.881231 2.249043 19 C 2.917903 4.431375 3.884485 4.033493 4.789493 20 O 3.022961 5.553945 4.551642 4.631160 5.330774 21 O 3.955346 3.955971 4.552799 4.890977 5.466159 22 C 4.430749 2.918531 4.320972 4.652090 5.301140 23 O 5.553415 3.023666 5.264035 5.651254 6.204585 16 17 18 19 20 16 C 0.000000 17 H 1.081664 0.000000 18 H 1.085347 1.741808 0.000000 19 C 4.321492 4.653147 5.301417 0.000000 20 O 5.264442 5.652273 6.204612 1.192033 0.000000 21 O 4.553188 4.891778 5.466475 1.394415 2.271846 22 C 3.884808 4.034126 4.789990 2.295168 3.421083 23 O 4.551993 4.631661 5.331489 3.421044 4.480164 21 22 23 21 O 0.000000 22 C 1.394475 0.000000 23 O 2.271866 1.192035 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 -0.349823 -0.686036 -1.066141 2 6 0 1.270734 1.362034 0.314548 3 6 0 1.269957 -1.362247 0.314411 4 6 0 -0.349751 0.685893 -1.066331 5 1 0 0.062331 -1.326569 -1.810437 6 1 0 0.062800 1.326294 -1.810510 7 6 0 0.845596 0.699030 1.434670 8 1 0 0.311812 1.228747 2.199812 9 6 0 0.845241 -0.699055 1.434637 10 1 0 0.311139 -1.228503 2.199729 11 1 0 1.113008 -2.422172 0.240828 12 1 0 1.114333 2.422056 0.240927 13 6 0 2.382014 -0.780790 -0.540616 14 1 0 2.335683 -1.171083 -1.548374 15 1 0 3.316717 -1.125412 -0.109848 16 6 0 2.382705 0.780127 -0.540276 17 1 0 2.337016 1.170900 -1.547850 18 1 0 3.317606 1.123630 -0.109064 19 6 0 -1.471535 -1.147401 -0.216611 20 8 0 -1.895050 -2.239836 0.002854 21 8 0 -2.011343 0.000284 0.362888 22 6 0 -1.471113 1.147766 -0.216763 23 8 0 -1.894431 2.240328 0.002461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370993 0.8836629 0.6654543 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 822.7519879704 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.610186230 A.U. after 13 cycles Convg = 0.6979D-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 -0.000172115 -0.002190555 -0.001637937 2 6 -0.000151506 0.000290440 -0.000178437 3 6 -0.000107311 -0.000338507 -0.000173952 4 6 -0.000259993 0.002162632 -0.001620437 5 1 0.000461563 -0.000205626 -0.000461690 6 1 0.000464123 0.000211559 -0.000474267 7 6 0.000580078 0.000564701 0.000820572 8 1 -0.000079158 0.000509315 -0.000202105 9 6 0.000559300 -0.000554283 0.000805362 10 1 -0.000086087 -0.000500048 -0.000192437 11 1 0.000182234 0.000017007 -0.000032765 12 1 0.000196194 -0.000001166 -0.000030312 13 6 0.000083787 -0.000349752 0.001022687 14 1 -0.000044399 0.000070916 0.000130138 15 1 0.000132285 0.000365631 -0.000736779 16 6 0.000133338 0.000404163 0.001021303 17 1 -0.000047483 -0.000071020 0.000109625 18 1 0.000146771 -0.000390957 -0.000722413 19 6 -0.001826220 -0.000078480 0.001012466 20 8 -0.000220897 -0.001211868 0.000268874 21 8 0.002064240 -0.000008536 -0.000000429 22 6 -0.001772322 0.000090448 0.000991721 23 8 -0.000236422 0.001213985 0.000281210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190555 RMS 0.000753682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002356584 RMS 0.000264903 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02830 0.00485 0.00685 0.00851 0.00852 Eigenvalues --- 0.00996 0.01723 0.01869 0.02266 0.02400 Eigenvalues --- 0.02732 0.02755 0.02791 0.02812 0.03087 Eigenvalues --- 0.03314 0.03537 0.03588 0.04083 0.04227 Eigenvalues --- 0.04952 0.04977 0.05077 0.05810 0.06497 Eigenvalues --- 0.06968 0.07448 0.07893 0.08197 0.08900 Eigenvalues --- 0.09157 0.09216 0.09765 0.10395 0.11881 Eigenvalues --- 0.13424 0.13706 0.16738 0.18430 0.21286 Eigenvalues --- 0.23310 0.24859 0.25002 0.25708 0.26496 Eigenvalues --- 0.26732 0.27182 0.27872 0.28106 0.30954 Eigenvalues --- 0.31012 0.31496 0.31989 0.32374 0.33184 Eigenvalues --- 0.33613 0.34034 0.36354 0.38641 0.42794 Eigenvalues --- 0.44488 0.95133 0.95790 Eigenvectors required to have negative eigenvalues: R9 R1 R20 R5 R10 1 0.33946 0.33718 0.24980 0.24713 0.18728 R14 R21 R6 D101 D89 1 0.18719 0.14365 0.14211 -0.13306 0.13257 RFO step: Lambda0=3.002281411D-06 Lambda=-1.48821477D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00367265 RMS(Int)= 0.00001574 Iteration 2 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22001 -0.00005 0.00000 -0.00542 -0.00542 4.21459 R2 2.59257 -0.00236 0.00000 -0.00314 -0.00312 2.58946 R3 2.01247 0.00001 0.00000 -0.00007 -0.00006 2.01241 R4 5.23773 0.00006 0.00000 -0.00116 -0.00116 5.23657 R5 4.95029 -0.00002 0.00000 -0.00986 -0.00987 4.94043 R6 5.26013 -0.00010 0.00000 0.00131 0.00131 5.26144 R7 5.23688 0.00001 0.00000 0.00648 0.00648 5.24336 R8 2.79833 -0.00013 0.00000 -0.00090 -0.00089 2.79743 R9 4.22131 -0.00005 0.00000 -0.00521 -0.00521 4.21610 R10 4.61970 0.00013 0.00000 0.00424 0.00424 4.62394 R11 2.58761 0.00034 0.00000 0.00232 0.00232 2.58993 R12 2.02961 0.00002 0.00000 0.00015 0.00015 2.02976 R13 2.86954 -0.00015 0.00000 -0.00053 -0.00053 2.86901 R14 4.61906 0.00012 0.00000 0.00396 0.00396 4.62302 R15 2.58769 0.00033 0.00000 0.00228 0.00227 2.58997 R16 2.02958 0.00002 0.00000 0.00019 0.00019 2.02976 R17 2.86954 -0.00014 0.00000 -0.00050 -0.00050 2.86905 R18 2.01246 0.00000 0.00000 -0.00006 -0.00006 2.01240 R19 5.23834 0.00006 0.00000 -0.00102 -0.00102 5.23732 R20 4.95192 -0.00004 0.00000 -0.00964 -0.00965 4.94227 R21 5.26143 -0.00010 0.00000 0.00137 0.00137 5.26280 R22 5.23894 0.00000 0.00000 0.00643 0.00643 5.24537 R23 2.79816 -0.00011 0.00000 -0.00087 -0.00086 2.79730 R24 5.10270 -0.00007 0.00000 0.01128 0.01129 5.11398 R25 5.10357 -0.00009 0.00000 0.01132 0.01133 5.11490 R26 2.02736 -0.00043 0.00000 -0.00154 -0.00154 2.02582 R27 2.64200 -0.00121 0.00000 -0.00393 -0.00393 2.63807 R28 2.02734 -0.00043 0.00000 -0.00151 -0.00151 2.02582 R29 2.04410 0.00000 0.00000 -0.00028 -0.00029 2.04381 R30 2.05102 -0.00029 0.00000 -0.00107 -0.00107 2.04995 R31 2.94971 -0.00040 0.00000 -0.00111 -0.00112 2.94859 R32 2.04405 0.00001 0.00000 -0.00023 -0.00024 2.04380 R33 2.05101 -0.00029 0.00000 -0.00108 -0.00108 2.04993 R34 2.25262 -0.00114 0.00000 -0.00087 -0.00087 2.25174 R35 2.63506 -0.00043 0.00000 -0.00104 -0.00104 2.63402 R36 2.63518 -0.00044 0.00000 -0.00103 -0.00104 2.63414 R37 2.25262 -0.00115 0.00000 -0.00088 -0.00088 2.25174 A1 1.87848 0.00012 0.00000 -0.00006 -0.00007 1.87842 A2 0.86542 -0.00001 0.00000 -0.00061 -0.00062 0.86480 A3 1.67140 -0.00033 0.00000 -0.00655 -0.00656 1.66485 A4 2.21598 -0.00005 0.00000 -0.00019 -0.00020 2.21578 A5 1.57560 0.00011 0.00000 -0.00001 -0.00001 1.57558 A6 2.29534 0.00013 0.00000 0.00106 0.00106 2.29640 A7 1.60482 0.00019 0.00000 0.00022 0.00022 1.60504 A8 1.74666 0.00018 0.00000 0.00012 0.00011 1.74677 A9 1.88776 -0.00007 0.00000 -0.00061 -0.00063 1.88713 A10 2.04980 0.00015 0.00000 0.00524 0.00524 2.05504 A11 1.30151 0.00007 0.00000 0.00324 0.00324 1.30474 A12 0.92488 -0.00001 0.00000 0.00516 0.00517 0.93005 A13 2.10218 0.00017 0.00000 0.00121 0.00123 2.10341 A14 0.80370 0.00004 0.00000 0.00125 0.00125 0.80496 A15 0.93519 0.00012 0.00000 0.00043 0.00043 0.93562 A16 1.30607 0.00011 0.00000 0.00011 0.00011 1.30617 A17 1.37711 -0.00046 0.00000 -0.00796 -0.00797 1.36915 A18 0.84356 -0.00006 0.00000 0.00036 0.00036 0.84392 A19 0.96389 -0.00006 0.00000 -0.00027 -0.00026 0.96363 A20 1.50103 -0.00024 0.00000 -0.00521 -0.00520 1.49582 A21 2.24530 -0.00035 0.00000 -0.00708 -0.00709 2.23822 A22 2.46444 -0.00030 0.00000 -0.00524 -0.00526 2.45918 A23 2.15387 -0.00006 0.00000 0.00054 0.00054 2.15441 A24 1.45342 0.00001 0.00000 -0.00315 -0.00315 1.45027 A25 2.08144 -0.00009 0.00000 -0.00008 -0.00008 2.08136 A26 2.09706 0.00027 0.00000 0.00042 0.00041 2.09747 A27 2.03338 -0.00016 0.00000 -0.00065 -0.00065 2.03274 A28 2.15418 -0.00006 0.00000 0.00059 0.00059 2.15477 A29 1.45317 0.00000 0.00000 -0.00324 -0.00324 1.44994 A30 2.08138 -0.00009 0.00000 -0.00009 -0.00009 2.08129 A31 2.09708 0.00027 0.00000 0.00043 0.00042 2.09751 A32 2.03347 -0.00016 0.00000 -0.00068 -0.00067 2.03279 A33 1.87825 0.00012 0.00000 -0.00018 -0.00018 1.87807 A34 2.21613 -0.00007 0.00000 -0.00025 -0.00026 2.21587 A35 1.57543 0.00011 0.00000 -0.00014 -0.00014 1.57529 A36 2.29496 0.00013 0.00000 0.00092 0.00092 2.29587 A37 1.60467 0.00019 0.00000 0.00015 0.00014 1.60482 A38 1.74672 0.00018 0.00000 0.00007 0.00006 1.74679 A39 1.88789 -0.00008 0.00000 -0.00063 -0.00065 1.88724 A40 0.86502 0.00000 0.00000 -0.00061 -0.00061 0.86440 A41 1.67125 -0.00033 0.00000 -0.00655 -0.00655 1.66470 A42 2.04944 0.00016 0.00000 0.00530 0.00530 2.05473 A43 1.30129 0.00009 0.00000 0.00334 0.00334 1.30464 A44 0.92478 -0.00002 0.00000 0.00514 0.00515 0.92993 A45 2.10219 0.00019 0.00000 0.00131 0.00134 2.10353 A46 0.80354 0.00004 0.00000 0.00123 0.00123 0.80476 A47 0.93498 0.00012 0.00000 0.00041 0.00040 0.93539 A48 1.30567 0.00012 0.00000 0.00010 0.00010 1.30577 A49 1.37702 -0.00046 0.00000 -0.00794 -0.00795 1.36907 A50 0.84329 -0.00006 0.00000 0.00033 0.00033 0.84362 A51 0.96340 -0.00006 0.00000 -0.00026 -0.00026 0.96313 A52 1.50097 -0.00024 0.00000 -0.00520 -0.00519 1.49578 A53 2.24498 -0.00035 0.00000 -0.00708 -0.00709 2.23789 A54 2.46389 -0.00029 0.00000 -0.00523 -0.00525 2.45864 A55 2.09303 0.00019 0.00000 0.00226 0.00226 2.09529 A56 2.07630 -0.00012 0.00000 -0.00124 -0.00124 2.07506 A57 2.01668 0.00008 0.00000 0.00100 0.00100 2.01769 A58 1.56593 -0.00011 0.00000 0.00008 0.00009 1.56601 A59 2.08708 -0.00008 0.00000 -0.00117 -0.00117 2.08591 A60 1.56623 -0.00011 0.00000 0.00007 0.00007 1.56630 A61 2.01653 0.00008 0.00000 0.00105 0.00105 2.01758 A62 2.07631 -0.00012 0.00000 -0.00125 -0.00125 2.07506 A63 2.09303 0.00019 0.00000 0.00223 0.00223 2.09526 A64 2.08704 -0.00008 0.00000 -0.00113 -0.00114 2.08591 A65 2.76778 0.00003 0.00000 -0.00139 -0.00139 2.76638 A66 1.53722 -0.00019 0.00000 -0.00020 -0.00019 1.53703 A67 1.93377 0.00007 0.00000 0.00074 0.00075 1.93453 A68 1.86046 0.00004 0.00000 0.00082 0.00082 1.86127 A69 1.96397 -0.00017 0.00000 -0.00113 -0.00113 1.96283 A70 0.99101 0.00002 0.00000 0.00281 0.00281 0.99382 A71 2.61057 0.00002 0.00000 -0.00002 -0.00002 2.61056 A72 1.77481 -0.00021 0.00000 -0.00073 -0.00072 1.77409 A73 1.86720 -0.00009 0.00000 -0.00177 -0.00176 1.86544 A74 1.94018 -0.00002 0.00000 0.00039 0.00039 1.94057 A75 1.89342 0.00018 0.00000 0.00092 0.00092 1.89434 A76 1.96385 -0.00018 0.00000 -0.00107 -0.00107 1.96278 A77 1.93372 0.00008 0.00000 0.00076 0.00076 1.93448 A78 1.86068 0.00003 0.00000 0.00075 0.00075 1.86142 A79 1.53647 -0.00019 0.00000 -0.00017 -0.00017 1.53630 A80 2.76834 0.00002 0.00000 -0.00142 -0.00142 2.76692 A81 1.77394 -0.00021 0.00000 -0.00075 -0.00075 1.77319 A82 0.99147 0.00002 0.00000 0.00274 0.00275 0.99421 A83 2.61156 0.00002 0.00000 -0.00002 -0.00002 2.61154 A84 1.94019 -0.00002 0.00000 0.00033 0.00032 1.94051 A85 1.89332 0.00019 0.00000 0.00095 0.00095 1.89427 A86 1.86725 -0.00009 0.00000 -0.00173 -0.00173 1.86553 A87 2.29199 0.00013 0.00000 -0.00044 -0.00044 2.29156 A88 1.84962 0.00082 0.00000 0.00369 0.00368 1.85331 A89 2.14151 -0.00095 0.00000 -0.00325 -0.00325 2.13827 A90 1.93323 -0.00141 0.00000 -0.00352 -0.00357 1.92967 A91 1.84960 0.00082 0.00000 0.00369 0.00368 1.85328 A92 2.29208 0.00013 0.00000 -0.00043 -0.00043 2.29165 A93 2.14146 -0.00095 0.00000 -0.00326 -0.00326 2.13820 D1 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D2 1.77038 0.00019 0.00000 0.00623 0.00623 1.77661 D3 -0.41916 -0.00009 0.00000 -0.00073 -0.00073 -0.41988 D4 -0.02320 0.00000 0.00000 0.00009 0.00009 -0.02312 D5 0.51559 0.00003 0.00000 -0.00033 -0.00033 0.51526 D6 0.88310 0.00004 0.00000 -0.00065 -0.00065 0.88245 D7 -1.78742 0.00035 0.00000 0.00765 0.00766 -1.77976 D8 -1.77087 -0.00019 0.00000 -0.00635 -0.00635 -1.77722 D9 -0.00050 0.00000 0.00000 -0.00009 -0.00009 -0.00059 D10 -2.19004 -0.00028 0.00000 -0.00705 -0.00705 -2.19708 D11 -1.79408 -0.00019 0.00000 -0.00623 -0.00623 -1.80032 D12 -1.25529 -0.00017 0.00000 -0.00665 -0.00665 -1.26194 D13 -0.88778 -0.00015 0.00000 -0.00697 -0.00697 -0.89475 D14 2.72489 0.00016 0.00000 0.00133 0.00134 2.72623 D15 0.41922 0.00009 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2.31860 0.00009 0.00000 0.00233 0.00234 2.32094 D53 -1.81753 -0.00004 0.00000 0.00139 0.00140 -1.81613 D54 2.72872 -0.00003 0.00000 0.00006 0.00006 2.72877 D55 -1.40741 -0.00016 0.00000 -0.00089 -0.00089 -1.40830 D56 1.60942 0.00015 0.00000 0.00029 0.00029 1.60971 D57 -2.52670 0.00001 0.00000 -0.00065 -0.00066 -2.52736 D58 1.75164 0.00015 0.00000 0.00014 0.00013 1.75177 D59 -2.38449 0.00002 0.00000 -0.00081 -0.00081 -2.38530 D60 -1.89314 0.00007 0.00000 0.00016 0.00017 -1.89297 D61 0.25392 -0.00006 0.00000 -0.00079 -0.00078 0.25314 D62 2.47071 0.00009 0.00000 -0.00128 -0.00127 2.46944 D63 0.00028 0.00000 0.00000 0.00006 0.00006 0.00034 D64 0.91906 0.00009 0.00000 -0.00112 -0.00112 0.91794 D65 -1.55138 -0.00001 0.00000 0.00022 0.00022 -1.55116 D66 -0.13043 0.00008 0.00000 -0.00247 -0.00247 -0.13290 D67 -2.60087 -0.00001 0.00000 -0.00114 -0.00113 -2.60200 D68 0.45927 0.00017 0.00000 0.00227 0.00228 0.46155 D69 -2.01116 0.00008 0.00000 0.00361 0.00362 -2.00755 D70 -1.29992 0.00005 0.00000 0.00513 0.00514 -1.29478 D71 1.83032 0.00013 0.00000 0.00503 0.00504 1.83536 D72 3.05120 0.00006 0.00000 0.00789 0.00789 3.05908 D73 -0.10175 0.00015 0.00000 0.00779 0.00779 -0.09396 D74 0.29433 -0.00003 0.00000 0.00703 0.00703 0.30136 D75 -2.85862 0.00005 0.00000 0.00693 0.00693 -2.85168 D76 -1.72042 0.00004 0.00000 0.00530 0.00530 -1.71512 D77 1.40982 0.00013 0.00000 0.00520 0.00521 1.41502 D78 -0.91844 0.00009 0.00000 0.00692 0.00693 -0.91151 D79 2.21180 0.00017 0.00000 0.00682 0.00684 2.21863 D80 -1.34797 0.00004 0.00000 0.00336 0.00336 -1.34461 D81 1.78227 0.00013 0.00000 0.00325 0.00327 1.78553 D82 -0.88317 -0.00016 0.00000 -0.00193 -0.00190 -0.88507 D83 2.24707 -0.00008 0.00000 -0.00204 -0.00200 2.24507 D84 -1.71880 0.00008 0.00000 0.00210 0.00210 -1.71670 D85 1.17529 -0.00001 0.00000 0.00124 0.00124 1.17653 D86 0.06224 -0.00003 0.00000 -0.00197 -0.00197 0.06027 D87 2.95633 -0.00012 0.00000 -0.00283 -0.00283 2.95349 D88 2.79352 -0.00002 0.00000 -0.00300 -0.00300 2.79053 D89 -0.59557 -0.00011 0.00000 -0.00386 -0.00386 -0.59943 D90 0.56048 0.00009 0.00000 0.00373 0.00373 0.56421 D91 2.74454 0.00000 0.00000 0.00394 0.00394 2.74848 D92 -1.51296 -0.00005 0.00000 0.00270 0.00271 -1.51025 D93 -2.98052 0.00012 0.00000 0.00286 0.00286 -2.97767 D94 -0.79646 0.00002 0.00000 0.00307 0.00306 -0.79340 D95 1.22923 -0.00003 0.00000 0.00183 0.00183 1.23106 D96 -2.01918 -0.00014 0.00000 0.00023 0.00023 -2.01894 D97 -1.17549 0.00000 0.00000 -0.00126 -0.00126 -1.17675 D98 1.71845 -0.00009 0.00000 -0.00211 -0.00211 1.71634 D99 -2.95635 0.00011 0.00000 0.00290 0.00290 -2.95345 D100 -0.06241 0.00002 0.00000 0.00205 0.00205 -0.06036 D101 0.59542 0.00011 0.00000 0.00398 0.00398 0.59940 D102 -2.79383 0.00002 0.00000 0.00313 0.00313 -2.79069 D103 -2.74394 0.00000 0.00000 -0.00406 -0.00405 -2.74800 D104 1.51371 0.00005 0.00000 -0.00281 -0.00281 1.51090 D105 -0.55977 -0.00010 0.00000 -0.00382 -0.00382 -0.56358 D106 0.79697 -0.00002 0.00000 -0.00313 -0.00312 0.79384 D107 -1.22856 0.00003 0.00000 -0.00188 -0.00188 -1.23044 D108 2.98114 -0.00012 0.00000 -0.00289 -0.00289 2.97826 D109 -0.53016 0.00007 0.00000 0.00080 0.00079 -0.52937 D110 -2.14708 0.00013 0.00000 0.00101 0.00101 -2.14608 D111 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D112 1.81751 0.00006 0.00000 -0.00117 -0.00117 1.81634 D113 -2.31870 -0.00007 0.00000 -0.00215 -0.00216 -2.32087 D114 1.40751 0.00016 0.00000 0.00098 0.00099 1.40849 D115 -2.72871 0.00003 0.00000 0.00000 0.00000 -2.72871 D116 2.52662 -0.00002 0.00000 0.00073 0.00073 2.52736 D117 -1.60959 -0.00015 0.00000 -0.00026 -0.00025 -1.60985 D118 2.38422 -0.00002 0.00000 0.00090 0.00091 2.38513 D119 -1.75200 -0.00015 0.00000 -0.00008 -0.00008 -1.75208 D120 -0.25389 0.00006 0.00000 0.00088 0.00087 -0.25302 D121 1.89309 -0.00007 0.00000 -0.00011 -0.00012 1.89297 D122 0.00028 0.00000 0.00000 0.00006 0.00006 0.00034 D123 -2.46846 -0.00009 0.00000 0.00127 0.00127 -2.46719 D124 1.55182 0.00000 0.00000 -0.00020 -0.00020 1.55162 D125 -0.91691 -0.00009 0.00000 0.00101 0.00100 -0.91590 D126 2.60130 0.00001 0.00000 0.00114 0.00114 2.60244 D127 0.13257 -0.00008 0.00000 0.00235 0.00234 0.13491 D128 2.01162 -0.00008 0.00000 -0.00358 -0.00359 2.00804 D129 -0.45711 -0.00017 0.00000 -0.00238 -0.00238 -0.45949 D130 0.10138 -0.00014 0.00000 -0.00781 -0.00782 0.09356 D131 -3.05118 -0.00007 0.00000 -0.00818 -0.00817 -3.05935 D132 -1.83041 -0.00012 0.00000 -0.00493 -0.00494 -1.83535 D133 1.30021 -0.00005 0.00000 -0.00529 -0.00529 1.29492 D134 2.85895 -0.00006 0.00000 -0.00690 -0.00691 2.85205 D135 -0.29361 0.00002 0.00000 -0.00726 -0.00726 -0.30087 D136 -1.40995 -0.00012 0.00000 -0.00510 -0.00510 -1.41505 D137 1.72067 -0.00004 0.00000 -0.00546 -0.00545 1.71521 D138 -2.21176 -0.00017 0.00000 -0.00669 -0.00670 -2.21847 D139 0.91886 -0.00009 0.00000 -0.00705 -0.00706 0.91180 D140 -1.78237 -0.00012 0.00000 -0.00315 -0.00316 -1.78553 D141 1.34826 -0.00005 0.00000 -0.00351 -0.00352 1.34474 D142 -2.24693 0.00008 0.00000 0.00213 0.00209 -2.24484 D143 0.88369 0.00015 0.00000 0.00177 0.00174 0.88543 D144 -0.80841 0.00005 0.00000 0.00124 0.00123 -0.80717 D145 -0.00009 0.00000 0.00000 -0.00006 -0.00006 -0.00015 D146 -2.89489 0.00005 0.00000 0.00030 0.00029 -2.89460 D147 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D148 0.80838 -0.00005 0.00000 -0.00131 -0.00131 0.80707 D149 -2.08643 0.00000 0.00000 -0.00095 -0.00095 -2.08738 D150 2.08654 -0.00001 0.00000 0.00087 0.00087 2.08741 D151 2.89486 -0.00005 0.00000 -0.00043 -0.00043 2.89443 D152 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D153 0.84526 -0.00003 0.00000 -0.00228 -0.00228 0.84298 D154 -0.00014 0.00000 0.00000 -0.00003 -0.00003 -0.00017 D155 -0.31089 -0.00002 0.00000 -0.00002 -0.00002 -0.31091 D156 -1.33526 0.00002 0.00000 -0.00272 -0.00272 -1.33798 D157 2.89949 0.00003 0.00000 -0.00138 -0.00138 2.89811 D158 -0.00044 0.00000 0.00000 0.00002 0.00002 -0.00042 D159 -0.84584 0.00003 0.00000 0.00227 0.00227 -0.84357 D160 -1.15660 0.00000 0.00000 0.00228 0.00228 -1.15432 D161 -2.18097 0.00005 0.00000 -0.00042 -0.00042 -2.18139 D162 2.05378 0.00006 0.00000 0.00092 0.00092 2.05470 D163 1.15607 0.00000 0.00000 -0.00232 -0.00233 1.15374 D164 0.31067 0.00002 0.00000 -0.00008 -0.00008 0.31059 D165 -0.00009 0.00000 0.00000 -0.00007 -0.00007 -0.00016 D166 -1.02446 0.00004 0.00000 -0.00276 -0.00277 -1.02722 D167 -3.07289 0.00005 0.00000 -0.00142 -0.00143 -3.07432 D168 2.18023 -0.00005 0.00000 0.00045 0.00046 2.18068 D169 1.33483 -0.00002 0.00000 0.00270 0.00270 1.33753 D170 1.02408 -0.00005 0.00000 0.00271 0.00271 1.02679 D171 -0.00029 0.00000 0.00000 0.00001 0.00001 -0.00028 D172 -2.04873 0.00001 0.00000 0.00135 0.00135 -2.04737 D173 -2.05453 -0.00006 0.00000 -0.00091 -0.00091 -2.05544 D174 -2.89993 -0.00004 0.00000 0.00134 0.00134 -2.89859 D175 3.07250 -0.00006 0.00000 0.00135 0.00135 3.07385 D176 2.04813 -0.00002 0.00000 -0.00135 -0.00135 2.04678 D177 -0.00030 -0.00001 0.00000 -0.00001 -0.00001 -0.00031 D178 0.17047 -0.00042 0.00000 -0.01357 -0.01354 0.15693 D179 -2.98125 -0.00034 0.00000 -0.01365 -0.01361 -2.99486 D180 -0.17034 0.00042 0.00000 0.01358 0.01355 -0.15679 D181 2.98104 0.00034 0.00000 0.01389 0.01385 2.99489 Item Value Threshold Converged? Maximum Force 0.002357 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.022710 0.001800 NO RMS Displacement 0.003678 0.001200 NO Predicted change in Energy=-7.316131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323261 0.685288 -1.073962 2 6 0 -1.285522 -1.360333 0.315976 3 6 0 -1.285293 1.360060 0.315752 4 6 0 0.323509 -0.684993 -1.074197 5 1 0 -0.089411 1.325557 -1.818149 6 1 0 -0.089345 -1.325225 -1.818307 7 6 0 -0.852884 -0.698095 1.435181 8 1 0 -0.313999 -1.226178 2.196727 9 6 0 -0.852850 0.697910 1.435110 10 1 0 -0.313946 1.226046 2.196609 11 1 0 -1.127059 2.419656 0.238831 12 1 0 -1.127416 -2.419949 0.239094 13 6 0 -2.405490 0.780015 -0.529079 14 1 0 -2.369111 1.170619 -1.536960 15 1 0 -3.335840 1.125210 -0.090837 16 6 0 -2.405831 -0.780310 -0.528683 17 1 0 -2.369904 -1.171384 -1.536397 18 1 0 -3.336204 -1.124799 -0.089970 19 6 0 1.443972 1.145858 -0.223505 20 8 0 1.862650 2.238448 0.001882 21 8 0 1.992740 0.000160 0.350153 22 6 0 1.444094 -1.145577 -0.223700 23 8 0 1.862948 -2.238113 0.001596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.950368 0.000000 3 C 2.230263 2.720393 0.000000 4 C 1.370281 2.231064 2.949991 0.000000 5 H 1.064921 3.633067 2.446398 2.183181 0.000000 6 H 2.183221 2.446883 3.632528 1.064916 2.650782 7 C 3.097235 1.370531 2.382456 2.771471 3.906688 8 H 3.841512 2.121103 3.342171 3.376129 4.762460 9 C 2.771072 2.382442 1.370551 3.097235 3.400070 10 H 3.375661 3.342169 2.121108 3.841431 4.022264 11 H 2.614362 3.784095 1.074104 3.669746 2.550478 12 H 3.670297 1.074102 3.784081 2.615338 4.397559 13 C 2.784233 2.559206 1.518233 3.144971 2.706204 14 H 2.774668 3.318622 2.154784 3.302673 2.302195 15 H 3.814327 3.247650 2.103619 4.199366 3.682805 16 C 3.145354 1.518212 2.559269 2.784955 3.385735 17 H 3.303667 2.154732 3.318893 2.775731 3.393339 18 H 4.199564 2.103703 3.247363 3.815184 4.419560 19 C 1.480336 3.744619 2.790264 2.308924 2.219560 20 O 2.437102 4.791750 3.283235 3.474681 2.820714 21 O 2.298840 3.549522 3.549086 2.298813 3.285356 22 C 2.308956 2.790730 3.744166 1.480268 3.316686 23 O 3.474728 3.283625 4.791343 2.437085 4.452294 6 7 8 9 10 6 H 0.000000 7 C 3.400216 0.000000 8 H 4.022534 1.072018 0.000000 9 C 3.906499 1.396005 2.138350 0.000000 10 H 4.762245 2.138351 2.452224 1.072020 0.000000 11 H 4.396908 3.350641 4.217408 2.114398 2.432849 12 H 2.551257 2.114421 2.432913 3.350655 4.217449 13 C 3.385067 2.907527 3.978589 2.505089 3.464517 14 H 3.392009 3.824220 4.889636 3.369822 4.262196 15 H 4.419108 3.437767 4.460213 2.945563 3.791362 16 C 2.706691 2.505028 3.464451 2.907468 3.978526 17 H 2.303061 3.369811 4.262155 3.824339 4.889782 18 H 3.683668 2.945342 3.791172 3.437322 4.459704 19 C 3.316731 3.380377 3.817662 2.868284 2.992266 20 O 4.452319 4.248736 4.643144 3.435308 3.252592 21 O 3.285414 3.124487 3.199186 3.124319 3.198905 22 C 2.219567 2.868490 2.992634 3.380244 3.817485 23 O 2.820791 3.435487 3.252955 4.248618 4.642989 11 12 13 14 15 11 H 0.000000 12 H 4.839605 0.000000 13 C 2.216414 3.530345 0.000000 14 H 2.501244 4.193847 1.081536 0.000000 15 H 2.581276 4.189767 1.084789 1.740086 0.000000 16 C 3.530456 2.216358 1.560325 2.196383 2.165094 17 H 4.194243 2.501012 2.196342 2.342004 2.880455 18 H 4.189462 2.581557 2.165032 2.880624 2.250010 19 C 2.906290 4.420523 3.878863 4.033036 4.781698 20 O 3.004554 5.540527 4.541582 4.627753 5.317161 21 O 3.949620 3.950271 4.552543 4.894580 5.463879 22 C 4.419915 2.907038 4.315143 4.650801 5.293572 23 O 5.539967 3.005287 5.254549 5.647737 6.192567 16 17 18 19 20 16 C 0.000000 17 H 1.081535 0.000000 18 H 1.084774 1.740131 0.000000 19 C 4.315582 4.651769 5.293751 0.000000 20 O 5.254934 5.648697 6.192572 1.191572 0.000000 21 O 4.552902 4.895330 5.464145 1.393863 2.268953 22 C 3.879222 4.033661 4.782213 2.291435 3.417265 23 O 4.541901 4.628215 5.317803 3.417232 4.476561 21 22 23 21 O 0.000000 22 C 1.393927 0.000000 23 O 2.268966 1.191567 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 -0.347560 -0.685210 -1.072138 2 6 0 1.264762 1.360114 0.314131 3 6 0 1.263994 -1.360279 0.313952 4 6 0 -0.347538 0.685071 -1.072394 5 1 0 0.063304 -1.325572 -1.817245 6 1 0 0.063762 1.325209 -1.817445 7 6 0 0.834521 0.697979 1.434321 8 1 0 0.297462 1.226181 2.197073 9 6 0 0.834211 -0.698026 1.434272 10 1 0 0.296923 -1.226043 2.196995 11 1 0 1.105377 -2.419845 0.237405 12 1 0 1.106693 2.419760 0.237589 13 6 0 2.382396 -0.780469 -0.533416 14 1 0 2.343663 -1.171082 -1.541206 15 1 0 3.313665 -1.125841 -0.097271 16 6 0 2.383046 0.779856 -0.533046 17 1 0 2.344921 1.170922 -1.540683 18 1 0 3.314475 1.124168 -0.096441 19 6 0 -1.466439 -1.145545 -0.219145 20 8 0 -1.884824 -2.238049 0.007205 21 8 0 -2.013684 0.000270 0.355732 22 6 0 -1.466108 1.145890 -0.219377 23 8 0 -1.884236 2.238512 0.006847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388821 0.8871464 0.6679665 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 823.5866327673 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.610284988 A.U. after 12 cycles Convg = 0.6248D-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 -0.000608787 -0.000387694 -0.000887566 2 6 0.000361659 -0.000211000 -0.000192847 3 6 0.000379205 0.000201932 -0.000214378 4 6 -0.000695420 0.000373907 -0.000866206 5 1 0.000485114 -0.000022122 -0.000386694 6 1 0.000493020 0.000022031 -0.000392827 7 6 -0.000145314 -0.000156063 0.000043420 8 1 0.000158138 -0.000101726 0.000029843 9 6 -0.000151015 0.000154971 0.000049663 10 1 0.000152238 0.000101604 0.000032209 11 1 0.000130458 -0.000029217 0.000153673 12 1 0.000148725 0.000032013 0.000152403 13 6 0.000214323 -0.000382314 0.000909416 14 1 0.000212442 0.000099516 -0.000005234 15 1 -0.000184758 0.000398336 -0.000380318 16 6 0.000258560 0.000427685 0.000876972 17 1 0.000204883 -0.000102045 -0.000006609 18 1 -0.000180196 -0.000420151 -0.000371333 19 6 -0.000685542 0.000750813 0.000941866 20 8 0.000016761 0.000237477 0.000123544 21 8 0.000088200 -0.000008041 -0.000677843 22 6 -0.000668788 -0.000736209 0.000945035 23 8 0.000016095 -0.000243701 0.000123811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945035 RMS 0.000406669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000445303 RMS 0.000103203 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02879 0.00546 0.00686 0.00734 0.00853 Eigenvalues --- 0.00996 0.01366 0.01721 0.02272 0.02399 Eigenvalues --- 0.02735 0.02742 0.02747 0.02793 0.03088 Eigenvalues --- 0.03260 0.03531 0.03563 0.04085 0.04188 Eigenvalues --- 0.04576 0.04981 0.05077 0.05767 0.06498 Eigenvalues --- 0.06965 0.07440 0.07885 0.08195 0.08889 Eigenvalues --- 0.09144 0.09197 0.09763 0.10379 0.11898 Eigenvalues --- 0.13423 0.13708 0.16728 0.18400 0.21325 Eigenvalues --- 0.23349 0.24865 0.25002 0.25710 0.26511 Eigenvalues --- 0.26728 0.27246 0.27850 0.28078 0.30954 Eigenvalues --- 0.31018 0.31499 0.32151 0.32359 0.33184 Eigenvalues --- 0.33613 0.34082 0.36429 0.38639 0.42820 Eigenvalues --- 0.44833 0.95133 0.95862 Eigenvectors required to have negative eigenvalues: R9 R1 R20 R5 R10 1 0.33977 0.33750 0.25578 0.25331 0.17976 R14 R21 R6 D101 D89 1 0.17973 0.14006 0.13856 -0.13507 0.13461 RFO step: Lambda0=1.023702540D-06 Lambda=-1.31570484D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00663381 RMS(Int)= 0.00005392 Iteration 2 RMS(Cart)= 0.00004651 RMS(Int)= 0.00003142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21459 -0.00012 0.00000 0.00149 0.00150 4.21609 R2 2.58946 0.00016 0.00000 0.00009 0.00018 2.58963 R3 2.01241 0.00001 0.00000 -0.00007 -0.00006 2.01235 R4 5.23657 -0.00006 0.00000 0.00279 0.00280 5.23937 R5 4.94043 -0.00006 0.00000 -0.00772 -0.00774 4.93269 R6 5.26144 -0.00014 0.00000 0.00759 0.00760 5.26904 R7 5.24336 -0.00014 0.00000 0.01177 0.01176 5.25512 R8 2.79743 0.00014 0.00000 0.00095 0.00097 2.79840 R9 4.21610 -0.00012 0.00000 0.00145 0.00146 4.21756 R10 4.62394 0.00006 0.00000 0.01705 0.01704 4.64098 R11 2.58993 0.00005 0.00000 -0.00008 -0.00009 2.58984 R12 2.02976 -0.00003 0.00000 -0.00045 -0.00045 2.02931 R13 2.86901 -0.00006 0.00000 -0.00088 -0.00089 2.86811 R14 4.62302 0.00007 0.00000 0.01683 0.01682 4.63984 R15 2.58997 0.00005 0.00000 -0.00005 -0.00006 2.58991 R16 2.02976 -0.00003 0.00000 -0.00046 -0.00046 2.02931 R17 2.86905 -0.00006 0.00000 -0.00091 -0.00092 2.86812 R18 2.01240 0.00001 0.00000 -0.00008 -0.00007 2.01233 R19 5.23732 -0.00007 0.00000 0.00289 0.00291 5.24023 R20 4.94227 -0.00007 0.00000 -0.00772 -0.00773 4.93454 R21 5.26280 -0.00015 0.00000 0.00754 0.00755 5.27035 R22 5.24537 -0.00014 0.00000 0.01161 0.01161 5.25698 R23 2.79730 0.00014 0.00000 0.00098 0.00101 2.79831 R24 5.11398 0.00008 0.00000 0.02843 0.02845 5.14244 R25 5.11490 0.00008 0.00000 0.02845 0.02847 5.14337 R26 2.02582 0.00015 0.00000 0.00077 0.00077 2.02659 R27 2.63807 0.00036 0.00000 0.00191 0.00193 2.64000 R28 2.02582 0.00015 0.00000 0.00075 0.00075 2.02658 R29 2.04381 0.00014 0.00000 0.00027 0.00021 2.04402 R30 2.04995 0.00013 0.00000 0.00066 0.00066 2.05061 R31 2.94859 0.00021 0.00000 0.00195 0.00191 2.95050 R32 2.04380 0.00014 0.00000 0.00025 0.00020 2.04400 R33 2.04993 0.00014 0.00000 0.00068 0.00068 2.05061 R34 2.25174 0.00025 0.00000 0.00057 0.00057 2.25232 R35 2.63402 0.00020 0.00000 0.00031 0.00025 2.63427 R36 2.63414 0.00018 0.00000 0.00031 0.00024 2.63438 R37 2.25174 0.00025 0.00000 0.00058 0.00058 2.25231 A1 1.87842 0.00004 0.00000 0.00016 0.00015 1.87856 A2 0.86480 0.00002 0.00000 -0.00211 -0.00212 0.86268 A3 1.66485 -0.00027 0.00000 -0.01551 -0.01551 1.64933 A4 2.21578 -0.00005 0.00000 0.00115 0.00111 2.21689 A5 1.57558 0.00002 0.00000 0.00025 0.00024 1.57583 A6 2.29640 0.00004 0.00000 0.00107 0.00106 2.29746 A7 1.60504 0.00001 0.00000 0.00017 0.00015 1.60519 A8 1.74677 0.00002 0.00000 0.00017 0.00014 1.74690 A9 1.88713 0.00014 0.00000 0.00108 0.00101 1.88814 A10 2.05504 0.00011 0.00000 0.00789 0.00788 2.06292 A11 1.30474 0.00009 0.00000 0.00627 0.00627 1.31102 A12 0.93005 0.00006 0.00000 0.01110 0.01113 0.94118 A13 2.10341 -0.00004 0.00000 -0.00029 -0.00019 2.10322 A14 0.80496 0.00002 0.00000 0.00026 0.00025 0.80521 A15 0.93562 -0.00001 0.00000 -0.00185 -0.00186 0.93376 A16 1.30617 0.00003 0.00000 -0.00256 -0.00257 1.30360 A17 1.36915 -0.00023 0.00000 -0.01571 -0.01573 1.35341 A18 0.84392 0.00002 0.00000 0.00022 0.00022 0.84414 A19 0.96363 0.00001 0.00000 -0.00083 -0.00083 0.96280 A20 1.49582 -0.00027 0.00000 -0.01343 -0.01341 1.48241 A21 2.23822 -0.00027 0.00000 -0.01705 -0.01708 2.22114 A22 2.45918 -0.00026 0.00000 -0.01393 -0.01401 2.44517 A23 2.15441 0.00000 0.00000 -0.00105 -0.00105 2.15336 A24 1.45027 0.00004 0.00000 -0.00494 -0.00495 1.44532 A25 2.08136 0.00001 0.00000 0.00026 0.00026 2.08162 A26 2.09747 -0.00009 0.00000 -0.00228 -0.00231 2.09517 A27 2.03274 0.00006 0.00000 0.00254 0.00256 2.03530 A28 2.15477 0.00000 0.00000 -0.00111 -0.00112 2.15365 A29 1.44994 0.00004 0.00000 -0.00504 -0.00504 1.44489 A30 2.08129 0.00001 0.00000 0.00030 0.00031 2.08160 A31 2.09751 -0.00009 0.00000 -0.00228 -0.00231 2.09520 A32 2.03279 0.00005 0.00000 0.00253 0.00255 2.03534 A33 1.87807 0.00005 0.00000 0.00001 0.00000 1.87807 A34 2.21587 -0.00005 0.00000 0.00109 0.00106 2.21692 A35 1.57529 0.00002 0.00000 0.00009 0.00009 1.57538 A36 2.29587 0.00004 0.00000 0.00092 0.00091 2.29678 A37 1.60482 0.00001 0.00000 0.00009 0.00008 1.60489 A38 1.74679 0.00002 0.00000 0.00014 0.00011 1.74689 A39 1.88724 0.00014 0.00000 0.00107 0.00100 1.88824 A40 0.86440 0.00002 0.00000 -0.00208 -0.00209 0.86231 A41 1.66470 -0.00028 0.00000 -0.01556 -0.01557 1.64913 A42 2.05473 0.00011 0.00000 0.00802 0.00801 2.06274 A43 1.30464 0.00009 0.00000 0.00647 0.00647 1.31111 A44 0.92993 0.00006 0.00000 0.01111 0.01114 0.94107 A45 2.10353 -0.00005 0.00000 -0.00020 -0.00011 2.10342 A46 0.80476 0.00002 0.00000 0.00023 0.00023 0.80499 A47 0.93539 -0.00001 0.00000 -0.00185 -0.00186 0.93353 A48 1.30577 0.00003 0.00000 -0.00255 -0.00257 1.30320 A49 1.36907 -0.00023 0.00000 -0.01573 -0.01575 1.35332 A50 0.84362 0.00002 0.00000 0.00024 0.00024 0.84386 A51 0.96313 0.00002 0.00000 -0.00080 -0.00079 0.96234 A52 1.49578 -0.00027 0.00000 -0.01351 -0.01349 1.48229 A53 2.23789 -0.00027 0.00000 -0.01709 -0.01711 2.22078 A54 2.45864 -0.00026 0.00000 -0.01398 -0.01405 2.44459 A55 2.09529 -0.00005 0.00000 -0.00099 -0.00099 2.09430 A56 2.07506 0.00001 0.00000 -0.00005 -0.00005 2.07501 A57 2.01769 -0.00002 0.00000 -0.00171 -0.00171 2.01598 A58 1.56601 -0.00002 0.00000 -0.00013 -0.00013 1.56589 A59 2.08591 0.00003 0.00000 0.00050 0.00050 2.08640 A60 1.56630 -0.00002 0.00000 -0.00021 -0.00020 1.56609 A61 2.01758 -0.00002 0.00000 -0.00161 -0.00161 2.01596 A62 2.07506 0.00001 0.00000 -0.00003 -0.00003 2.07503 A63 2.09526 -0.00005 0.00000 -0.00100 -0.00100 2.09426 A64 2.08591 0.00003 0.00000 0.00050 0.00050 2.08641 A65 2.76638 -0.00001 0.00000 -0.00103 -0.00103 2.76535 A66 1.53703 -0.00001 0.00000 -0.00018 -0.00017 1.53686 A67 1.93453 -0.00007 0.00000 -0.00043 -0.00041 1.93412 A68 1.86127 -0.00001 0.00000 0.00044 0.00044 1.86171 A69 1.96283 0.00005 0.00000 0.00006 0.00007 1.96290 A70 0.99382 -0.00003 0.00000 0.00320 0.00322 0.99704 A71 2.61056 -0.00003 0.00000 0.00068 0.00068 2.61124 A72 1.77409 -0.00003 0.00000 -0.00101 -0.00100 1.77309 A73 1.86544 -0.00003 0.00000 -0.00166 -0.00165 1.86379 A74 1.94057 0.00000 0.00000 0.00094 0.00090 1.94147 A75 1.89434 0.00005 0.00000 0.00056 0.00055 1.89489 A76 1.96278 0.00006 0.00000 0.00009 0.00011 1.96289 A77 1.93448 -0.00007 0.00000 -0.00043 -0.00041 1.93407 A78 1.86142 -0.00002 0.00000 0.00040 0.00040 1.86182 A79 1.53630 0.00000 0.00000 -0.00007 -0.00006 1.53624 A80 2.76692 -0.00002 0.00000 -0.00111 -0.00111 2.76581 A81 1.77319 -0.00002 0.00000 -0.00096 -0.00095 1.77224 A82 0.99421 -0.00003 0.00000 0.00313 0.00315 0.99736 A83 2.61154 -0.00003 0.00000 0.00059 0.00059 2.61213 A84 1.94051 0.00000 0.00000 0.00095 0.00091 1.94142 A85 1.89427 0.00005 0.00000 0.00059 0.00058 1.89485 A86 1.86553 -0.00003 0.00000 -0.00171 -0.00170 1.86383 A87 2.29156 0.00017 0.00000 0.00079 0.00079 2.29234 A88 1.85331 -0.00035 0.00000 -0.00118 -0.00118 1.85213 A89 2.13827 0.00018 0.00000 0.00040 0.00040 2.13866 A90 1.92967 0.00045 0.00000 0.00395 0.00383 1.93350 A91 1.85328 -0.00035 0.00000 -0.00119 -0.00118 1.85210 A92 2.29165 0.00016 0.00000 0.00080 0.00079 2.29244 A93 2.13820 0.00018 0.00000 0.00040 0.00040 2.13860 D1 -0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00010 D2 1.77661 0.00014 0.00000 0.01199 0.01200 1.78860 D3 -0.41988 -0.00001 0.00000 0.00035 0.00036 -0.41953 D4 -0.02312 0.00000 0.00000 -0.00081 -0.00080 -0.02392 D5 0.51526 -0.00001 0.00000 -0.00150 -0.00150 0.51376 D6 0.88245 0.00002 0.00000 -0.00223 -0.00224 0.88020 D7 -1.77976 0.00024 0.00000 0.01697 0.01700 -1.76275 D8 -1.77722 -0.00013 0.00000 -0.01211 -0.01211 -1.78934 D9 -0.00059 0.00000 0.00000 -0.00004 -0.00004 -0.00063 D10 -2.19708 -0.00014 0.00000 -0.01168 -0.01168 -2.20876 D11 -1.80032 -0.00014 0.00000 -0.01283 -0.01284 -1.81315 D12 -1.26194 -0.00015 0.00000 -0.01352 -0.01354 -1.27548 D13 -0.89475 -0.00011 0.00000 -0.01426 -0.01428 -0.90903 D14 2.72623 0.00010 0.00000 0.00494 0.00497 2.73120 D15 0.41991 0.00001 0.00000 -0.00046 -0.00046 0.41945 D16 2.19654 0.00014 0.00000 0.01161 0.01162 2.20815 D17 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D18 0.39681 0.00000 0.00000 -0.00119 -0.00119 0.39563 D19 0.93519 -0.00001 0.00000 -0.00187 -0.00189 0.93330 D20 1.30238 0.00003 0.00000 -0.00261 -0.00263 1.29975 D21 -1.35983 0.00024 0.00000 0.01659 0.01662 -1.34321 D22 0.02310 0.00000 0.00000 0.00058 0.00058 0.02368 D23 1.79973 0.00014 0.00000 0.01265 0.01265 1.81239 D24 -0.39676 -0.00001 0.00000 0.00101 0.00101 -0.39574 D25 0.00001 0.00000 0.00000 -0.00015 -0.00015 -0.00014 D26 0.53839 -0.00001 0.00000 -0.00084 -0.00085 0.53754 D27 0.90558 0.00002 0.00000 -0.00157 -0.00159 0.90399 D28 -1.75663 0.00024 0.00000 0.01763 0.01766 -1.73897 D29 -0.51547 0.00001 0.00000 0.00138 0.00139 -0.51408 D30 1.26116 0.00015 0.00000 0.01345 0.01347 1.27462 D31 -0.93533 0.00001 0.00000 0.00181 0.00183 -0.93351 D32 -0.53857 0.00001 0.00000 0.00066 0.00067 -0.53790 D33 -0.00019 0.00000 0.00000 -0.00003 -0.00003 -0.00022 D34 0.36700 0.00004 0.00000 -0.00077 -0.00077 0.36622 D35 -2.29521 0.00025 0.00000 0.01843 0.01847 -2.27673 D36 -0.88290 -0.00002 0.00000 0.00210 0.00212 -0.88078 D37 0.89373 0.00012 0.00000 0.01417 0.01419 0.90793 D38 -1.30276 -0.00003 0.00000 0.00253 0.00255 -1.30021 D39 -0.90599 -0.00002 0.00000 0.00137 0.00139 -0.90460 D40 -0.36761 -0.00003 0.00000 0.00068 0.00069 -0.36692 D41 -0.00042 0.00000 0.00000 -0.00005 -0.00005 -0.00047 D42 -2.66263 0.00021 0.00000 0.01915 0.01920 -2.64343 D43 1.77997 -0.00024 0.00000 -0.01701 -0.01704 1.76293 D44 -2.72659 -0.00010 0.00000 -0.00494 -0.00496 -2.73155 D45 1.36011 -0.00024 0.00000 -0.01658 -0.01661 1.34350 D46 1.75688 -0.00024 0.00000 -0.01774 -0.01777 1.73911 D47 2.29525 -0.00025 0.00000 -0.01843 -0.01847 2.27679 D48 2.66244 -0.00022 0.00000 -0.01916 -0.01921 2.64324 D49 0.00024 0.00000 0.00000 0.00004 0.00004 0.00028 D50 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D51 2.14602 0.00002 0.00000 0.00002 0.00002 2.14604 D52 2.32094 0.00000 0.00000 0.00557 0.00559 2.32653 D53 -1.81613 0.00002 0.00000 0.00554 0.00556 -1.81058 D54 2.72877 0.00002 0.00000 0.00166 0.00165 2.73043 D55 -1.40830 0.00004 0.00000 0.00163 0.00162 -1.40668 D56 1.60971 0.00000 0.00000 0.00012 0.00011 1.60982 D57 -2.52736 0.00001 0.00000 0.00009 0.00008 -2.52728 D58 1.75177 0.00002 0.00000 0.00027 0.00024 1.75201 D59 -2.38530 0.00004 0.00000 0.00024 0.00021 -2.38509 D60 -1.89297 -0.00015 0.00000 -0.00200 -0.00197 -1.89494 D61 0.25314 -0.00013 0.00000 -0.00203 -0.00200 0.25114 D62 2.46944 0.00012 0.00000 -0.00155 -0.00154 2.46790 D63 0.00034 0.00000 0.00000 0.00006 0.00006 0.00040 D64 0.91794 0.00010 0.00000 -0.00165 -0.00164 0.91630 D65 -1.55116 -0.00002 0.00000 -0.00004 -0.00004 -1.55120 D66 -0.13290 0.00007 0.00000 -0.00304 -0.00303 -0.13593 D67 -2.60200 -0.00004 0.00000 -0.00143 -0.00143 -2.60343 D68 0.46155 0.00004 0.00000 0.00378 0.00377 0.46532 D69 -2.00755 -0.00008 0.00000 0.00539 0.00537 -2.00218 D70 -1.29478 0.00003 0.00000 0.00598 0.00595 -1.28883 D71 1.83536 0.00008 0.00000 0.00688 0.00685 1.84221 D72 3.05908 0.00007 0.00000 0.01154 0.01150 3.07058 D73 -0.09396 0.00011 0.00000 0.01243 0.01240 -0.08156 D74 0.30136 -0.00002 0.00000 0.00663 0.00661 0.30797 D75 -2.85168 0.00003 0.00000 0.00753 0.00751 -2.84418 D76 -1.71512 -0.00003 0.00000 0.00621 0.00614 -1.70898 D77 1.41502 0.00002 0.00000 0.00711 0.00704 1.42207 D78 -0.91151 0.00003 0.00000 0.00786 0.00787 -0.90364 D79 2.21863 0.00008 0.00000 0.00875 0.00877 2.22740 D80 -1.34461 0.00004 0.00000 0.00264 0.00262 -1.34199 D81 1.78553 0.00009 0.00000 0.00353 0.00352 1.78905 D82 -0.88507 -0.00003 0.00000 -0.00880 -0.00861 -0.89368 D83 2.24507 0.00002 0.00000 -0.00790 -0.00771 2.23736 D84 -1.71670 -0.00001 0.00000 0.00373 0.00373 -1.71297 D85 1.17653 -0.00008 0.00000 0.00137 0.00137 1.17790 D86 0.06027 0.00005 0.00000 -0.00370 -0.00369 0.05657 D87 2.95349 -0.00001 0.00000 -0.00606 -0.00606 2.94744 D88 2.79053 0.00003 0.00000 -0.00169 -0.00169 2.78884 D89 -0.59943 -0.00004 0.00000 -0.00405 -0.00405 -0.60348 D90 0.56421 0.00004 0.00000 0.00379 0.00379 0.56801 D91 2.74848 0.00004 0.00000 0.00479 0.00476 2.75324 D92 -1.51025 -0.00004 0.00000 0.00276 0.00276 -1.50749 D93 -2.97767 0.00001 0.00000 0.00527 0.00526 -2.97240 D94 -0.79340 0.00000 0.00000 0.00626 0.00624 -0.78716 D95 1.23106 -0.00007 0.00000 0.00423 0.00423 1.23529 D96 -2.01894 0.00004 0.00000 0.00401 0.00402 -2.01492 D97 -1.17675 0.00008 0.00000 -0.00136 -0.00136 -1.17811 D98 1.71634 0.00002 0.00000 -0.00366 -0.00366 1.71268 D99 -2.95345 0.00001 0.00000 0.00621 0.00621 -2.94724 D100 -0.06036 -0.00006 0.00000 0.00391 0.00391 -0.05645 D101 0.59940 0.00004 0.00000 0.00412 0.00411 0.60352 D102 -2.79069 -0.00002 0.00000 0.00182 0.00181 -2.78888 D103 -2.74800 -0.00004 0.00000 -0.00478 -0.00476 -2.75275 D104 1.51090 0.00003 0.00000 -0.00284 -0.00284 1.50806 D105 -0.56358 -0.00005 0.00000 -0.00383 -0.00383 -0.56742 D106 0.79384 0.00000 0.00000 -0.00635 -0.00633 0.78752 D107 -1.23044 0.00007 0.00000 -0.00441 -0.00441 -1.23485 D108 2.97826 -0.00001 0.00000 -0.00540 -0.00540 2.97286 D109 -0.52937 -0.00001 0.00000 0.00121 0.00119 -0.52818 D110 -2.14608 -0.00002 0.00000 0.00007 0.00007 -2.14600 D111 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D112 1.81634 -0.00003 0.00000 -0.00531 -0.00533 1.81101 D113 -2.32087 -0.00001 0.00000 -0.00533 -0.00535 -2.32622 D114 1.40849 -0.00004 0.00000 -0.00159 -0.00159 1.40690 D115 -2.72871 -0.00002 0.00000 -0.00162 -0.00161 -2.73032 D116 2.52736 -0.00001 0.00000 -0.00002 -0.00001 2.52735 D117 -1.60985 0.00001 0.00000 -0.00004 -0.00003 -1.60987 D118 2.38513 -0.00003 0.00000 -0.00016 -0.00013 2.38499 D119 -1.75208 -0.00001 0.00000 -0.00018 -0.00015 -1.75223 D120 -0.25302 0.00013 0.00000 0.00215 0.00212 -0.25089 D121 1.89297 0.00015 0.00000 0.00213 0.00210 1.89507 D122 0.00034 0.00000 0.00000 0.00006 0.00006 0.00040 D123 -2.46719 -0.00012 0.00000 0.00135 0.00135 -2.46584 D124 1.55162 0.00002 0.00000 0.00002 0.00002 1.55165 D125 -0.91590 -0.00010 0.00000 0.00131 0.00130 -0.91460 D126 2.60244 0.00004 0.00000 0.00137 0.00137 2.60381 D127 0.13491 -0.00008 0.00000 0.00266 0.00266 0.13757 D128 2.00804 0.00008 0.00000 -0.00535 -0.00533 2.00271 D129 -0.45949 -0.00004 0.00000 -0.00406 -0.00404 -0.46353 D130 0.09356 -0.00011 0.00000 -0.01250 -0.01247 0.08110 D131 -3.05935 -0.00006 0.00000 -0.01135 -0.01131 -3.07066 D132 -1.83535 -0.00009 0.00000 -0.00677 -0.00674 -1.84209 D133 1.29492 -0.00004 0.00000 -0.00561 -0.00558 1.28934 D134 2.85205 -0.00003 0.00000 -0.00756 -0.00754 2.84450 D135 -0.30087 0.00002 0.00000 -0.00641 -0.00638 -0.30725 D136 -1.41505 -0.00003 0.00000 -0.00700 -0.00693 -1.42198 D137 1.71521 0.00002 0.00000 -0.00584 -0.00577 1.70944 D138 -2.21847 -0.00008 0.00000 -0.00863 -0.00865 -2.22711 D139 0.91180 -0.00003 0.00000 -0.00748 -0.00749 0.90431 D140 -1.78553 -0.00009 0.00000 -0.00347 -0.00345 -1.78898 D141 1.34474 -0.00004 0.00000 -0.00231 -0.00230 1.34245 D142 -2.24484 -0.00002 0.00000 0.00795 0.00776 -2.23708 D143 0.88543 0.00003 0.00000 0.00911 0.00892 0.89435 D144 -0.80717 0.00005 0.00000 0.00058 0.00058 -0.80659 D145 -0.00015 0.00000 0.00000 -0.00003 -0.00003 -0.00018 D146 -2.89460 0.00007 0.00000 0.00248 0.00248 -2.89212 D147 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D148 0.80707 -0.00005 0.00000 -0.00063 -0.00063 0.80643 D149 -2.08738 0.00003 0.00000 0.00187 0.00187 -2.08550 D150 2.08741 -0.00003 0.00000 -0.00199 -0.00199 2.08543 D151 2.89443 -0.00007 0.00000 -0.00259 -0.00259 2.89184 D152 -0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00010 D153 0.84298 -0.00003 0.00000 -0.00211 -0.00211 0.84087 D154 -0.00017 0.00000 0.00000 -0.00003 -0.00003 -0.00020 D155 -0.31091 -0.00002 0.00000 0.00069 0.00071 -0.31020 D156 -1.33798 0.00002 0.00000 -0.00235 -0.00236 -1.34034 D157 2.89811 0.00002 0.00000 -0.00118 -0.00118 2.89693 D158 -0.00042 0.00000 0.00000 0.00002 0.00002 -0.00040 D159 -0.84357 0.00003 0.00000 0.00210 0.00210 -0.84147 D160 -1.15432 0.00000 0.00000 0.00283 0.00284 -1.15148 D161 -2.18139 0.00005 0.00000 -0.00022 -0.00023 -2.18162 D162 2.05470 0.00005 0.00000 0.00095 0.00095 2.05566 D163 1.15374 0.00000 0.00000 -0.00288 -0.00290 1.15084 D164 0.31059 0.00002 0.00000 -0.00080 -0.00082 0.30977 D165 -0.00016 0.00000 0.00000 -0.00008 -0.00008 -0.00023 D166 -1.02722 0.00004 0.00000 -0.00313 -0.00315 -1.03038 D167 -3.07432 0.00004 0.00000 -0.00195 -0.00197 -3.07629 D168 2.18068 -0.00005 0.00000 0.00022 0.00023 2.18091 D169 1.33753 -0.00002 0.00000 0.00230 0.00231 1.33984 D170 1.02679 -0.00004 0.00000 0.00303 0.00305 1.02984 D171 -0.00028 0.00000 0.00000 -0.00002 -0.00002 -0.00030 D172 -2.04737 0.00000 0.00000 0.00115 0.00116 -2.04621 D173 -2.05544 -0.00005 0.00000 -0.00092 -0.00092 -2.05636 D174 -2.89859 -0.00002 0.00000 0.00116 0.00116 -2.89743 D175 3.07385 -0.00005 0.00000 0.00189 0.00190 3.07576 D176 2.04678 0.00000 0.00000 -0.00116 -0.00117 2.04561 D177 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00030 D178 0.15693 -0.00015 0.00000 -0.02056 -0.02054 0.13639 D179 -2.99486 -0.00010 0.00000 -0.01976 -0.01974 -3.01460 D180 -0.15679 0.00015 0.00000 0.02059 0.02057 -0.13623 D181 2.99489 0.00010 0.00000 0.01955 0.01953 3.01442 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.040056 0.001800 NO RMS Displacement 0.006643 0.001200 NO Predicted change in Energy=-6.612095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324755 0.685297 -1.082730 2 6 0 -1.280827 -1.360741 0.311901 3 6 0 -1.280674 1.360543 0.311635 4 6 0 0.325014 -0.685077 -1.083032 5 1 0 -0.080535 1.326531 -1.830093 6 1 0 -0.080492 -1.326148 -1.830400 7 6 0 -0.846381 -0.698556 1.430377 8 1 0 -0.304223 -1.227275 2.189726 9 6 0 -0.846401 0.698472 1.430293 10 1 0 -0.304336 1.227299 2.189626 11 1 0 -1.117670 2.418939 0.231576 12 1 0 -1.117981 -2.419176 0.231986 13 6 0 -2.405680 0.780542 -0.525926 14 1 0 -2.375791 1.172088 -1.533775 15 1 0 -3.333846 1.126389 -0.082729 16 6 0 -2.405963 -0.780796 -0.525514 17 1 0 -2.376520 -1.172837 -1.533174 18 1 0 -3.334131 -1.126031 -0.081854 19 6 0 1.433157 1.147413 -0.216233 20 8 0 1.841920 2.241126 0.023079 21 8 0 1.984055 0.000074 0.352399 22 6 0 1.433277 -1.147273 -0.216488 23 8 0 1.842344 -2.240936 0.022517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.951129 0.000000 3 C 2.231056 2.721284 0.000000 4 C 1.370374 2.231835 2.950914 0.000000 5 H 1.064891 3.640092 2.455298 2.183835 0.000000 6 H 2.183838 2.455902 3.639651 1.064879 2.652679 7 C 3.098760 1.370482 2.383292 2.773008 3.913842 8 H 3.842202 2.120801 3.343275 3.376517 4.767694 9 C 2.772555 2.383251 1.370520 3.098907 3.407510 10 H 3.376068 3.343253 2.120811 3.842338 4.027168 11 H 2.610269 3.784053 1.073863 3.666667 2.553328 12 H 3.667113 1.073866 3.784057 2.611246 4.399861 13 C 2.788257 2.559755 1.517745 3.148825 2.721260 14 H 2.780891 3.319743 2.154144 3.308562 2.319452 15 H 3.818367 3.249067 2.103775 4.203484 3.698293 16 C 3.149086 1.517739 2.559771 2.788947 3.398583 17 H 3.309449 2.154101 3.319972 2.781874 3.406838 18 H 4.203583 2.103851 3.248780 3.819181 4.433654 19 C 1.480852 3.733024 2.772895 2.310268 2.219886 20 O 2.438279 4.775815 3.257190 3.476657 2.822511 21 O 2.298348 3.537359 3.537088 2.298328 3.284097 22 C 2.310305 2.773287 3.732771 1.480800 3.318893 23 O 3.476706 3.257711 4.775717 2.438283 4.456057 6 7 8 9 10 6 H 0.000000 7 C 3.407803 0.000000 8 H 4.027561 1.072423 0.000000 9 C 3.913799 1.397028 2.139907 0.000000 10 H 4.767684 2.139904 2.454575 1.072418 0.000000 11 H 4.399223 3.351044 4.217929 2.114359 2.432176 12 H 2.554316 2.114342 2.432196 3.351034 4.217956 13 C 3.397984 2.906246 3.977715 2.502974 3.462581 14 H 3.405520 3.824212 4.890072 3.368834 4.261185 15 H 4.433239 3.436189 4.458969 2.942743 3.788366 16 C 2.721756 2.502912 3.462540 2.906140 3.977596 17 H 2.320257 3.368813 4.261146 3.824290 4.890178 18 H 3.699139 2.942529 3.788227 3.435724 4.458412 19 C 3.318911 3.363810 3.800825 2.847627 2.968741 20 O 4.456063 4.224829 4.618452 3.403983 3.213750 21 O 3.284179 3.108294 3.180939 3.108230 3.180915 22 C 2.219956 2.847868 2.969036 3.363865 3.800957 23 O 2.822664 3.404445 3.214351 4.225080 4.618793 11 12 13 14 15 11 H 0.000000 12 H 4.838115 0.000000 13 C 2.217458 3.531401 0.000000 14 H 2.500794 4.194899 1.081648 0.000000 15 H 2.584746 4.192867 1.085139 1.739395 0.000000 16 C 3.531457 2.217429 1.561338 2.198012 2.166651 17 H 4.195223 2.500614 2.197974 2.344925 2.882135 18 H 4.192582 2.584964 2.166620 2.882333 2.252419 19 C 2.885140 4.407920 3.868744 4.030461 4.768919 20 O 2.972249 5.524769 4.525132 4.621225 5.295507 21 O 3.935252 3.935720 4.544267 4.892804 5.453256 22 C 4.407489 2.885790 4.306949 4.650127 5.283265 23 O 5.524475 2.973074 5.241739 5.644771 6.175993 16 17 18 19 20 16 C 0.000000 17 H 1.081638 0.000000 18 H 1.085135 1.739408 0.000000 19 C 4.307260 4.650971 5.283336 0.000000 20 O 5.241896 5.645556 6.175780 1.191875 0.000000 21 O 4.544530 4.893436 5.453420 1.393993 2.269575 22 C 3.869052 4.030988 4.769356 2.294685 3.421349 23 O 4.525534 4.621668 5.296206 3.421307 4.482061 21 22 23 21 O 0.000000 22 C 1.394056 0.000000 23 O 2.269587 1.191871 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 -0.347297 -0.685204 -1.085162 2 6 0 1.254839 1.360633 0.313721 3 6 0 1.254469 -1.360651 0.313313 4 6 0 -0.347446 0.685170 -1.085393 5 1 0 0.059872 -1.326431 -1.831509 6 1 0 0.060042 1.326248 -1.831677 7 6 0 0.817451 0.698424 1.431036 8 1 0 0.273374 1.227148 2.189009 9 6 0 0.817358 -0.698604 1.430878 10 1 0 0.273291 -1.227427 2.188781 11 1 0 1.091588 -2.419030 0.232777 12 1 0 1.092285 2.419085 0.233441 13 6 0 2.381682 -0.780697 -0.521308 14 1 0 2.354367 -1.172188 -1.529251 15 1 0 3.308672 -1.126641 -0.075732 16 6 0 2.382089 0.780641 -0.520813 17 1 0 2.355282 1.172737 -1.528525 18 1 0 3.309135 1.125778 -0.074737 19 6 0 -1.457972 -1.147275 -0.221557 20 8 0 -1.867440 -2.240968 0.016640 21 8 0 -2.010246 0.000078 0.345709 22 6 0 -1.457907 1.147410 -0.221692 23 8 0 -1.867503 2.241093 0.016312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2371786 0.8938405 0.6712450 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 824.4218935333 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.610339745 A.U. after 13 cycles Convg = 0.2436D-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 -0.000298257 -0.000569288 -0.000094409 2 6 -0.000103810 0.000219975 -0.000153256 3 6 -0.000076419 -0.000245929 -0.000164027 4 6 -0.000396578 0.000573020 -0.000048198 5 1 0.000077177 -0.000022613 -0.000283226 6 1 0.000084898 0.000011643 -0.000285365 7 6 0.000058806 0.000364769 0.000434328 8 1 0.000054749 0.000226112 -0.000120245 9 6 0.000047375 -0.000355423 0.000431078 10 1 0.000058729 -0.000223897 -0.000118729 11 1 -0.000053554 0.000119620 0.000221800 12 1 -0.000035414 -0.000112679 0.000211380 13 6 -0.000081332 -0.000369048 0.000429350 14 1 0.000306158 -0.000151038 -0.000063450 15 1 0.000030820 0.000164833 -0.000324732 16 6 -0.000048778 0.000395733 0.000406590 17 1 0.000302196 0.000148005 -0.000071129 18 1 0.000039669 -0.000178009 -0.000316693 19 6 0.000126967 -0.000017207 -0.000189200 20 8 -0.000033774 -0.000282320 -0.000096792 21 8 -0.000176032 -0.000008412 0.000504418 22 6 0.000165031 0.000033234 -0.000224442 23 8 -0.000048628 0.000278919 -0.000085051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573020 RMS 0.000238155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000736870 RMS 0.000081670 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 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02905 0.00563 0.00686 0.00854 0.00880 Eigenvalues --- 0.00996 0.01345 0.01719 0.02285 0.02401 Eigenvalues --- 0.02733 0.02744 0.02769 0.02798 0.03088 Eigenvalues --- 0.03261 0.03519 0.03558 0.04086 0.04209 Eigenvalues --- 0.04587 0.05005 0.05091 0.05777 0.06512 Eigenvalues --- 0.06990 0.07455 0.07870 0.08190 0.08882 Eigenvalues --- 0.09127 0.09191 0.09758 0.10371 0.11900 Eigenvalues --- 0.13408 0.13700 0.16785 0.18398 0.21366 Eigenvalues --- 0.23439 0.24870 0.25002 0.25729 0.26530 Eigenvalues --- 0.26739 0.27271 0.27833 0.28050 0.30954 Eigenvalues --- 0.31021 0.31520 0.32159 0.32353 0.33190 Eigenvalues --- 0.33613 0.34088 0.36463 0.38626 0.42875 Eigenvalues --- 0.44872 0.95133 0.95881 Eigenvectors required to have negative eigenvalues: R9 R1 R20 R5 R14 1 0.33971 0.33765 0.25557 0.25333 0.18096 R10 R21 R6 D101 D89 1 0.18087 0.14042 0.13905 -0.13485 0.13438 RFO step: Lambda0=2.893132169D-08 Lambda=-1.64821020D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085354 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21609 0.00000 0.00000 -0.00034 -0.00034 4.21574 R2 2.58963 -0.00074 0.00000 -0.00123 -0.00123 2.58840 R3 2.01235 0.00008 0.00000 0.00018 0.00019 2.01254 R4 5.23937 0.00011 0.00000 0.00135 0.00135 5.24072 R5 4.93269 0.00007 0.00000 0.00144 0.00144 4.93414 R6 5.26904 -0.00005 0.00000 -0.00208 -0.00208 5.26696 R7 5.25512 -0.00013 0.00000 -0.00535 -0.00535 5.24978 R8 2.79840 -0.00003 0.00000 -0.00014 -0.00014 2.79826 R9 4.21756 0.00000 0.00000 -0.00052 -0.00052 4.21704 R10 4.64098 0.00010 0.00000 0.00067 0.00067 4.64165 R11 2.58984 0.00016 0.00000 0.00038 0.00038 2.59021 R12 2.02931 0.00008 0.00000 0.00036 0.00036 2.02967 R13 2.86811 -0.00003 0.00000 0.00007 0.00007 2.86818 R14 4.63984 0.00010 0.00000 0.00077 0.00077 4.64061 R15 2.58991 0.00015 0.00000 0.00035 0.00035 2.59026 R16 2.02931 0.00008 0.00000 0.00037 0.00037 2.02968 R17 2.86812 -0.00003 0.00000 0.00008 0.00008 2.86820 R18 2.01233 0.00008 0.00000 0.00019 0.00019 2.01252 R19 5.24023 0.00011 0.00000 0.00125 0.00125 5.24147 R20 4.93454 0.00006 0.00000 0.00109 0.00109 4.93563 R21 5.27035 -0.00006 0.00000 -0.00229 -0.00229 5.26806 R22 5.25698 -0.00013 0.00000 -0.00548 -0.00548 5.25150 R23 2.79831 -0.00003 0.00000 -0.00014 -0.00014 2.79817 R24 5.14244 -0.00004 0.00000 -0.00191 -0.00191 5.14053 R25 5.14337 -0.00005 0.00000 -0.00208 -0.00208 5.14129 R26 2.02659 -0.00017 0.00000 -0.00047 -0.00047 2.02612 R27 2.64000 -0.00058 0.00000 -0.00128 -0.00128 2.63872 R28 2.02658 -0.00016 0.00000 -0.00046 -0.00046 2.02612 R29 2.04402 -0.00001 0.00000 0.00000 0.00000 2.04402 R30 2.05061 -0.00011 0.00000 -0.00032 -0.00032 2.05030 R31 2.95050 -0.00039 0.00000 -0.00114 -0.00114 2.94936 R32 2.04400 0.00000 0.00000 0.00001 0.00001 2.04401 R33 2.05061 -0.00011 0.00000 -0.00032 -0.00032 2.05029 R34 2.25232 -0.00029 0.00000 -0.00026 -0.00026 2.25206 R35 2.63427 -0.00013 0.00000 -0.00016 -0.00016 2.63410 R36 2.63438 -0.00014 0.00000 -0.00020 -0.00020 2.63419 R37 2.25231 -0.00029 0.00000 -0.00026 -0.00026 2.25205 A1 1.87856 0.00001 0.00000 -0.00014 -0.00014 1.87842 A2 0.86268 0.00002 0.00000 0.00079 0.00079 0.86347 A3 1.64933 -0.00001 0.00000 0.00069 0.00069 1.65003 A4 2.21689 -0.00003 0.00000 -0.00032 -0.00032 2.21658 A5 1.57583 0.00001 0.00000 -0.00003 -0.00003 1.57580 A6 2.29746 0.00002 0.00000 -0.00025 -0.00025 2.29720 A7 1.60519 0.00003 0.00000 -0.00002 -0.00002 1.60517 A8 1.74690 0.00001 0.00000 -0.00019 -0.00019 1.74671 A9 1.88814 0.00001 0.00000 -0.00015 -0.00016 1.88799 A10 2.06292 0.00005 0.00000 0.00043 0.00043 2.06335 A11 1.31102 0.00005 0.00000 0.00068 0.00068 1.31169 A12 0.94118 -0.00001 0.00000 -0.00021 -0.00021 0.94097 A13 2.10322 0.00001 0.00000 0.00004 0.00004 2.10325 A14 0.80521 0.00001 0.00000 -0.00024 -0.00024 0.80497 A15 0.93376 0.00005 0.00000 0.00034 0.00034 0.93410 A16 1.30360 0.00006 0.00000 0.00069 0.00069 1.30429 A17 1.35341 -0.00004 0.00000 0.00070 0.00070 1.35411 A18 0.84414 0.00000 0.00000 0.00008 0.00008 0.84422 A19 0.96280 0.00003 0.00000 0.00064 0.00064 0.96344 A20 1.48241 -0.00003 0.00000 0.00061 0.00061 1.48302 A21 2.22114 -0.00001 0.00000 0.00103 0.00103 2.22217 A22 2.44517 0.00000 0.00000 0.00124 0.00124 2.44642 A23 2.15336 0.00002 0.00000 0.00070 0.00070 2.15405 A24 1.44532 0.00002 0.00000 0.00087 0.00087 1.44618 A25 2.08162 -0.00008 0.00000 -0.00056 -0.00056 2.08106 A26 2.09517 0.00010 0.00000 0.00066 0.00066 2.09582 A27 2.03530 -0.00001 0.00000 -0.00037 -0.00037 2.03493 A28 2.15365 0.00002 0.00000 0.00067 0.00067 2.15432 A29 1.44489 0.00003 0.00000 0.00097 0.00097 1.44586 A30 2.08160 -0.00008 0.00000 -0.00058 -0.00058 2.08101 A31 2.09520 0.00010 0.00000 0.00066 0.00066 2.09586 A32 2.03534 -0.00001 0.00000 -0.00040 -0.00040 2.03494 A33 1.87807 0.00001 0.00000 -0.00006 -0.00006 1.87802 A34 2.21692 -0.00004 0.00000 -0.00031 -0.00031 2.21661 A35 1.57538 0.00002 0.00000 0.00002 0.00002 1.57539 A36 2.29678 0.00002 0.00000 -0.00013 -0.00013 2.29665 A37 1.60489 0.00004 0.00000 0.00007 0.00007 1.60496 A38 1.74689 0.00002 0.00000 -0.00012 -0.00012 1.74677 A39 1.88824 0.00001 0.00000 -0.00017 -0.00017 1.88807 A40 0.86231 0.00003 0.00000 0.00083 0.00083 0.86314 A41 1.64913 -0.00001 0.00000 0.00072 0.00072 1.64986 A42 2.06274 0.00006 0.00000 0.00047 0.00047 2.06322 A43 1.31111 0.00005 0.00000 0.00069 0.00069 1.31179 A44 0.94107 -0.00001 0.00000 -0.00021 -0.00021 0.94086 A45 2.10342 0.00001 0.00000 -0.00002 -0.00002 2.10341 A46 0.80499 0.00001 0.00000 -0.00020 -0.00020 0.80479 A47 0.93353 0.00005 0.00000 0.00038 0.00038 0.93390 A48 1.30320 0.00006 0.00000 0.00074 0.00074 1.30394 A49 1.35332 -0.00004 0.00000 0.00075 0.00075 1.35406 A50 0.84386 0.00001 0.00000 0.00013 0.00013 0.84399 A51 0.96234 0.00003 0.00000 0.00070 0.00070 0.96305 A52 1.48229 -0.00003 0.00000 0.00060 0.00060 1.48289 A53 2.22078 0.00000 0.00000 0.00109 0.00109 2.22187 A54 2.44459 0.00001 0.00000 0.00129 0.00129 2.44588 A55 2.09430 0.00007 0.00000 0.00073 0.00073 2.09502 A56 2.07501 -0.00005 0.00000 -0.00030 -0.00030 2.07472 A57 2.01598 0.00001 0.00000 -0.00030 -0.00030 2.01568 A58 1.56589 -0.00001 0.00000 0.00002 0.00002 1.56591 A59 2.08640 -0.00003 0.00000 -0.00071 -0.00071 2.08569 A60 1.56609 -0.00002 0.00000 -0.00001 -0.00001 1.56608 A61 2.01596 0.00001 0.00000 -0.00030 -0.00030 2.01566 A62 2.07503 -0.00005 0.00000 -0.00031 -0.00031 2.07472 A63 2.09426 0.00007 0.00000 0.00073 0.00073 2.09499 A64 2.08641 -0.00003 0.00000 -0.00071 -0.00071 2.08570 A65 2.76535 0.00002 0.00000 0.00067 0.00067 2.76602 A66 1.53686 -0.00003 0.00000 -0.00005 -0.00005 1.53681 A67 1.93412 0.00004 0.00000 -0.00014 -0.00014 1.93398 A68 1.86171 0.00002 0.00000 0.00071 0.00071 1.86242 A69 1.96290 -0.00004 0.00000 -0.00024 -0.00024 1.96266 A70 0.99704 -0.00006 0.00000 -0.00182 -0.00182 0.99522 A71 2.61124 0.00000 0.00000 -0.00084 -0.00084 2.61040 A72 1.77309 -0.00003 0.00000 -0.00004 -0.00004 1.77305 A73 1.86379 0.00003 0.00000 0.00010 0.00010 1.86389 A74 1.94147 -0.00007 0.00000 -0.00095 -0.00095 1.94051 A75 1.89489 0.00003 0.00000 0.00065 0.00064 1.89553 A76 1.96289 -0.00005 0.00000 -0.00022 -0.00022 1.96267 A77 1.93407 0.00004 0.00000 -0.00009 -0.00009 1.93398 A78 1.86182 0.00001 0.00000 0.00062 0.00062 1.86244 A79 1.53624 -0.00003 0.00000 0.00001 0.00001 1.53625 A80 2.76581 0.00002 0.00000 0.00058 0.00057 2.76638 A81 1.77224 -0.00003 0.00000 0.00003 0.00003 1.77227 A82 0.99736 -0.00006 0.00000 -0.00181 -0.00181 0.99556 A83 2.61213 -0.00001 0.00000 -0.00093 -0.00093 2.61121 A84 1.94142 -0.00007 0.00000 -0.00095 -0.00095 1.94048 A85 1.89485 0.00003 0.00000 0.00066 0.00066 1.89551 A86 1.86383 0.00003 0.00000 0.00008 0.00008 1.86391 A87 2.29234 -0.00004 0.00000 -0.00018 -0.00017 2.29217 A88 1.85213 0.00015 0.00000 0.00040 0.00039 1.85252 A89 2.13866 -0.00011 0.00000 -0.00023 -0.00023 2.13843 A90 1.93350 -0.00033 0.00000 -0.00126 -0.00127 1.93223 A91 1.85210 0.00015 0.00000 0.00041 0.00041 1.85251 A92 2.29244 -0.00005 0.00000 -0.00021 -0.00021 2.29223 A93 2.13860 -0.00010 0.00000 -0.00021 -0.00021 2.13838 D1 -0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00013 D2 1.78860 0.00004 0.00000 0.00054 0.00054 1.78915 D3 -0.41953 -0.00003 0.00000 0.00005 0.00005 -0.41948 D4 -0.02392 -0.00002 0.00000 -0.00013 -0.00013 -0.02405 D5 0.51376 0.00001 0.00000 0.00043 0.00043 0.51418 D6 0.88020 0.00003 0.00000 0.00081 0.00081 0.88102 D7 -1.76275 0.00000 0.00000 -0.00075 -0.00075 -1.76351 D8 -1.78934 -0.00004 0.00000 -0.00049 -0.00049 -1.78983 D9 -0.00063 0.00000 0.00000 0.00008 0.00008 -0.00055 D10 -2.20876 -0.00007 0.00000 -0.00041 -0.00041 -2.20917 D11 -1.81315 -0.00006 0.00000 -0.00059 -0.00059 -1.81374 D12 -1.27548 -0.00002 0.00000 -0.00003 -0.00003 -1.27551 D13 -0.90903 -0.00001 0.00000 0.00035 0.00035 -0.90868 D14 2.73120 -0.00004 0.00000 -0.00121 -0.00121 2.72998 D15 0.41945 0.00003 0.00000 -0.00011 -0.00011 0.41934 D16 2.20815 0.00007 0.00000 0.00047 0.00047 2.20862 D17 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D18 0.39563 0.00001 0.00000 -0.00020 -0.00020 0.39542 D19 0.93330 0.00005 0.00000 0.00035 0.00035 0.93365 D20 1.29975 0.00006 0.00000 0.00074 0.00074 1.30049 D21 -1.34321 0.00003 0.00000 -0.00083 -0.00083 -1.34403 D22 0.02368 0.00002 0.00000 0.00003 0.00003 0.02371 D23 1.81239 0.00006 0.00000 0.00061 0.00061 1.81299 D24 -0.39574 -0.00001 0.00000 0.00011 0.00011 -0.39563 D25 -0.00014 0.00000 0.00000 -0.00007 -0.00007 -0.00020 D26 0.53754 0.00003 0.00000 0.00049 0.00049 0.53803 D27 0.90399 0.00005 0.00000 0.00087 0.00087 0.90486 D28 -1.73897 0.00002 0.00000 -0.00069 -0.00069 -1.73966 D29 -0.51408 -0.00001 0.00000 -0.00045 -0.00045 -0.51453 D30 1.27462 0.00003 0.00000 0.00013 0.00013 1.27475 D31 -0.93351 -0.00005 0.00000 -0.00037 -0.00037 -0.93388 D32 -0.53790 -0.00004 0.00000 -0.00055 -0.00055 -0.53845 D33 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00022 D34 0.36622 0.00002 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-0.00015 2.32638 D53 -1.81058 -0.00004 0.00000 -0.00106 -0.00106 -1.81164 D54 2.73043 0.00000 0.00000 -0.00001 -0.00001 2.73042 D55 -1.40668 -0.00004 0.00000 -0.00092 -0.00092 -1.40760 D56 1.60982 0.00003 0.00000 0.00003 0.00003 1.60986 D57 -2.52728 -0.00001 0.00000 -0.00088 -0.00088 -2.52816 D58 1.75201 0.00001 0.00000 -0.00018 -0.00018 1.75184 D59 -2.38509 -0.00003 0.00000 -0.00109 -0.00109 -2.38618 D60 -1.89494 -0.00001 0.00000 0.00025 0.00025 -1.89469 D61 0.25114 -0.00004 0.00000 -0.00067 -0.00067 0.25047 D62 2.46790 0.00006 0.00000 0.00452 0.00452 2.47242 D63 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D64 0.91630 0.00006 0.00000 0.00453 0.00453 0.92083 D65 -1.55120 0.00000 0.00000 -0.00001 -0.00001 -1.55121 D66 -0.13593 0.00008 0.00000 0.00509 0.00510 -0.13084 D67 -2.60343 0.00002 0.00000 0.00056 0.00056 -2.60287 D68 0.46532 0.00002 0.00000 0.00434 0.00434 0.46966 D69 -2.00218 -0.00004 0.00000 -0.00019 -0.00019 -2.00237 D70 -1.28883 -0.00002 0.00000 -0.00147 -0.00147 -1.29031 D71 1.84221 -0.00007 0.00000 -0.00288 -0.00288 1.83933 D72 3.07058 -0.00003 0.00000 -0.00155 -0.00155 3.06903 D73 -0.08156 -0.00008 0.00000 -0.00295 -0.00295 -0.08451 D74 0.30797 0.00001 0.00000 -0.00042 -0.00042 0.30754 D75 -2.84418 -0.00004 0.00000 -0.00182 -0.00182 -2.84600 D76 -1.70898 -0.00003 0.00000 -0.00130 -0.00130 -1.71028 D77 1.42207 -0.00008 0.00000 -0.00271 -0.00271 1.41936 D78 -0.90364 -0.00002 0.00000 -0.00163 -0.00163 -0.90527 D79 2.22740 -0.00007 0.00000 -0.00303 -0.00303 2.22437 D80 -1.34199 0.00001 0.00000 -0.00112 -0.00112 -1.34311 D81 1.78905 -0.00003 0.00000 -0.00252 -0.00252 1.78653 D82 -0.89368 0.00001 0.00000 -0.00034 -0.00034 -0.89402 D83 2.23736 -0.00003 0.00000 -0.00174 -0.00174 2.23562 D84 -1.71297 0.00006 0.00000 0.00111 0.00111 -1.71185 D85 1.17790 0.00002 0.00000 -0.00026 -0.00026 1.17764 D86 0.05657 0.00004 0.00000 0.00237 0.00237 0.05894 D87 2.94744 -0.00001 0.00000 0.00100 0.00100 2.94844 D88 2.78884 0.00004 0.00000 0.00154 0.00154 2.79038 D89 -0.60348 -0.00001 0.00000 0.00017 0.00017 -0.60331 D90 0.56801 0.00001 0.00000 -0.00013 -0.00013 0.56788 D91 2.75324 -0.00008 0.00000 -0.00161 -0.00161 2.75163 D92 -1.50749 -0.00001 0.00000 -0.00121 -0.00121 -1.50870 D93 -2.97240 -0.00001 0.00000 -0.00099 -0.00099 -2.97339 D94 -0.78716 -0.00010 0.00000 -0.00247 -0.00247 -0.78964 D95 1.23529 -0.00003 0.00000 -0.00207 -0.00207 1.23322 D96 -2.01492 -0.00006 0.00000 -0.00035 -0.00035 -2.01527 D97 -1.17811 -0.00002 0.00000 0.00027 0.00027 -1.17784 D98 1.71268 -0.00006 0.00000 -0.00111 -0.00111 1.71157 D99 -2.94724 0.00000 0.00000 -0.00109 -0.00109 -2.94834 D100 -0.05645 -0.00004 0.00000 -0.00247 -0.00247 -0.05893 D101 0.60352 0.00001 0.00000 -0.00013 -0.00013 0.60339 D102 -2.78888 -0.00004 0.00000 -0.00151 -0.00151 -2.79039 D103 -2.75275 0.00008 0.00000 0.00160 0.00160 -2.75115 D104 1.50806 0.00001 0.00000 0.00116 0.00116 1.50922 D105 -0.56742 -0.00001 0.00000 0.00006 0.00006 -0.56736 D106 0.78752 0.00010 0.00000 0.00260 0.00260 0.79011 D107 -1.23485 0.00003 0.00000 0.00215 0.00215 -1.23270 D108 2.97286 0.00001 0.00000 0.00105 0.00105 2.97390 D109 -0.52818 0.00002 0.00000 -0.00009 -0.00009 -0.52828 D110 -2.14600 0.00004 0.00000 0.00094 0.00094 -2.14506 D111 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D112 1.81101 0.00004 0.00000 0.00107 0.00107 1.81208 D113 -2.32622 0.00001 0.00000 0.00018 0.00018 -2.32604 D114 1.40690 0.00003 0.00000 0.00089 0.00089 1.40779 D115 -2.73032 0.00000 0.00000 0.00000 0.00000 -2.73032 D116 2.52735 0.00001 0.00000 0.00088 0.00088 2.52823 D117 -1.60987 -0.00003 0.00000 -0.00001 -0.00001 -1.60989 D118 2.38499 0.00003 0.00000 0.00111 0.00111 2.38610 D119 -1.75223 -0.00001 0.00000 0.00021 0.00021 -1.75202 D120 -0.25089 0.00004 0.00000 0.00071 0.00071 -0.25018 D121 1.89507 0.00001 0.00000 -0.00018 -0.00019 1.89488 D122 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D123 -2.46584 -0.00006 0.00000 -0.00458 -0.00458 -2.47043 D124 1.55165 -0.00001 0.00000 -0.00003 -0.00003 1.55162 D125 -0.91460 -0.00006 0.00000 -0.00459 -0.00459 -0.91919 D126 2.60381 -0.00002 0.00000 -0.00057 -0.00057 2.60324 D127 0.13757 -0.00008 0.00000 -0.00514 -0.00514 0.13243 D128 2.00271 0.00004 0.00000 0.00024 0.00024 2.00295 D129 -0.46353 -0.00002 0.00000 -0.00433 -0.00433 -0.46786 D130 0.08110 0.00009 0.00000 0.00311 0.00311 0.08420 D131 -3.07066 0.00003 0.00000 0.00125 0.00125 -3.06941 D132 -1.84209 0.00007 0.00000 0.00293 0.00293 -1.83916 D133 1.28934 0.00002 0.00000 0.00107 0.00107 1.29041 D134 2.84450 0.00004 0.00000 0.00183 0.00183 2.84634 D135 -0.30725 -0.00002 0.00000 -0.00002 -0.00002 -0.30728 D136 -1.42198 0.00008 0.00000 0.00279 0.00279 -1.41919 D137 1.70944 0.00003 0.00000 0.00094 0.00094 1.71038 D138 -2.22711 0.00007 0.00000 0.00306 0.00306 -2.22405 D139 0.90431 0.00002 0.00000 0.00121 0.00121 0.90552 D140 -1.78898 0.00003 0.00000 0.00254 0.00254 -1.78644 D141 1.34245 -0.00002 0.00000 0.00068 0.00068 1.34313 D142 -2.23708 0.00003 0.00000 0.00170 0.00170 -2.23538 D143 0.89435 -0.00002 0.00000 -0.00016 -0.00016 0.89419 D144 -0.80659 0.00002 0.00000 0.00056 0.00056 -0.80603 D145 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D146 -2.89212 0.00003 0.00000 0.00116 0.00115 -2.89096 D147 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D148 0.80643 -0.00002 0.00000 -0.00059 -0.00059 0.80584 D149 -2.08550 0.00001 0.00000 0.00057 0.00057 -2.08494 D150 2.08543 -0.00001 0.00000 -0.00059 -0.00059 2.08484 D151 2.89184 -0.00003 0.00000 -0.00116 -0.00116 2.89068 D152 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D153 0.84087 0.00002 0.00000 0.00067 0.00067 0.84155 D154 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D155 -0.31020 -0.00003 0.00000 -0.00024 -0.00024 -0.31044 D156 -1.34034 0.00005 0.00000 0.00169 0.00169 -1.33865 D157 2.89693 0.00003 0.00000 0.00174 0.00174 2.89867 D158 -0.00040 0.00000 0.00000 0.00004 0.00004 -0.00037 D159 -0.84147 -0.00002 0.00000 -0.00063 -0.00063 -0.84210 D160 -1.15148 -0.00004 0.00000 -0.00088 -0.00088 -1.15235 D161 -2.18162 0.00003 0.00000 0.00106 0.00105 -2.18056 D162 2.05566 0.00001 0.00000 0.00110 0.00110 2.05675 D163 1.15084 0.00004 0.00000 0.00090 0.00090 1.15174 D164 0.30977 0.00002 0.00000 0.00024 0.00024 0.31001 D165 -0.00023 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D166 -1.03038 0.00007 0.00000 0.00192 0.00192 -1.02845 D167 -3.07629 0.00005 0.00000 0.00197 0.00197 -3.07432 D168 2.18091 -0.00003 0.00000 -0.00107 -0.00107 2.17984 D169 1.33984 -0.00005 0.00000 -0.00174 -0.00174 1.33811 D170 1.02984 -0.00007 0.00000 -0.00198 -0.00198 1.02786 D171 -0.00030 0.00000 0.00000 -0.00005 -0.00005 -0.00035 D172 -2.04621 -0.00002 0.00000 -0.00001 -0.00001 -2.04622 D173 -2.05636 -0.00001 0.00000 -0.00111 -0.00111 -2.05747 D174 -2.89743 -0.00003 0.00000 -0.00178 -0.00178 -2.89920 D175 3.07576 -0.00006 0.00000 -0.00202 -0.00202 3.07373 D176 2.04561 0.00002 0.00000 -0.00009 -0.00009 2.04552 D177 -0.00030 0.00000 0.00000 -0.00005 -0.00005 -0.00035 D178 0.13639 0.00011 0.00000 0.00495 0.00495 0.14134 D179 -3.01460 0.00006 0.00000 0.00370 0.00370 -3.01090 D180 -0.13623 -0.00011 0.00000 -0.00501 -0.00501 -0.14123 D181 3.01442 -0.00006 0.00000 -0.00336 -0.00335 3.01107 Item Value Threshold Converged? Maximum Force 0.000737 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.004643 0.001800 NO RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-8.232806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323947 0.684980 -1.082462 2 6 0 -1.280967 -1.360124 0.312714 3 6 0 -1.280863 1.359944 0.312463 4 6 0 0.324154 -0.684743 -1.082748 5 1 0 -0.081398 1.326008 -1.830112 6 1 0 -0.081391 -1.325606 -1.830419 7 6 0 -0.846683 -0.698196 1.431650 8 1 0 -0.303737 -1.226120 2.190639 9 6 0 -0.846734 0.698155 1.431572 10 1 0 -0.303901 1.226208 2.190551 11 1 0 -1.118573 2.418704 0.233148 12 1 0 -1.118721 -2.418895 0.233476 13 6 0 -2.405428 0.780240 -0.525971 14 1 0 -2.373748 1.170843 -1.534133 15 1 0 -3.334065 1.126655 -0.084621 16 6 0 -2.405659 -0.780496 -0.525586 17 1 0 -2.374450 -1.171565 -1.533576 18 1 0 -3.334249 -1.126395 -0.083743 19 6 0 1.433271 1.146821 -0.217129 20 8 0 1.843145 2.240311 0.020622 21 8 0 1.982403 0.000035 0.354108 22 6 0 1.433391 -1.146703 -0.217453 23 8 0 1.843324 -2.240194 0.020173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.950375 0.000000 3 C 2.230876 2.720068 0.000000 4 C 1.369723 2.231561 2.950159 0.000000 5 H 1.064989 3.639502 2.455707 2.183150 0.000000 6 H 2.183162 2.456256 3.639074 1.064981 2.651614 7 C 3.099082 1.370682 2.382652 2.773669 3.914352 8 H 3.841807 2.121212 3.342162 3.376744 4.767518 9 C 2.773271 2.382628 1.370707 3.099224 3.408595 10 H 3.376349 3.342162 2.121216 3.841962 4.028052 11 H 2.611032 3.783153 1.074058 3.666664 2.554752 12 H 3.667018 1.074057 3.783141 2.611822 4.399856 13 C 2.787157 2.559095 1.517786 3.147506 2.720250 14 H 2.778062 3.318254 2.154083 3.305393 2.316581 15 H 3.817305 3.249178 2.104219 4.202379 3.696800 16 C 3.147774 1.517777 2.559097 2.787737 3.397254 17 H 3.306299 2.154076 3.318483 2.778975 3.403512 18 H 4.202489 2.104227 3.248885 3.817981 4.432282 19 C 1.480776 3.732640 2.773521 2.309559 2.219920 20 O 2.437993 4.775827 3.258780 3.475730 2.822239 21 O 2.298555 3.535722 3.535533 2.298535 3.284553 22 C 2.309582 2.773872 3.732461 1.480726 3.318064 23 O 3.475766 3.259033 4.775664 2.437979 4.454874 6 7 8 9 10 6 H 0.000000 7 C 3.408872 0.000000 8 H 4.028430 1.072175 0.000000 9 C 3.914326 1.396351 2.138659 0.000000 10 H 4.767544 2.138662 2.452328 1.072174 0.000000 11 H 4.399308 3.350432 4.216689 2.114334 2.432522 12 H 2.555581 2.114339 2.432571 3.350435 4.216735 13 C 3.396663 2.906500 3.977758 2.503646 3.463351 14 H 3.402197 3.823755 4.889203 3.369068 4.261526 15 H 4.431849 3.437474 4.460409 2.944363 3.790543 16 C 2.720654 2.503588 3.463313 2.906394 3.977644 17 H 2.317318 3.369082 4.261526 3.823856 4.889337 18 H 3.697519 2.944105 3.790351 3.436989 4.459839 19 C 3.318103 3.364633 3.800710 2.849200 2.970016 20 O 4.454880 4.226228 4.618898 3.406534 3.216645 21 O 3.284620 3.106823 3.178481 3.106817 3.178554 22 C 2.219962 2.849463 2.970325 3.364781 3.800970 23 O 2.822355 3.406782 3.217008 4.226387 4.619205 11 12 13 14 15 11 H 0.000000 12 H 4.837599 0.000000 13 C 2.217390 3.530841 0.000000 14 H 2.501181 4.193537 1.081649 0.000000 15 H 2.584332 4.192834 1.084970 1.739324 0.000000 16 C 3.530885 2.217371 1.560736 2.196795 2.166475 17 H 4.193873 2.501031 2.196764 2.342409 2.881345 18 H 4.192537 2.584520 2.166457 2.881579 2.253051 19 C 2.886580 4.407952 3.868511 4.028458 4.769221 20 O 2.974688 5.525048 4.525588 4.619872 5.296680 21 O 3.934544 3.934812 4.542721 4.890020 5.452209 22 C 4.407685 2.887055 4.306370 4.647469 5.283412 23 O 5.524809 2.975087 5.241487 5.642228 6.176731 16 17 18 19 20 16 C 0.000000 17 H 1.081644 0.000000 18 H 1.084966 1.739330 0.000000 19 C 4.306633 4.648300 5.283423 0.000000 20 O 5.241751 5.643097 6.176651 1.191739 0.000000 21 O 4.542926 4.890620 5.452279 1.393906 2.269238 22 C 3.868767 4.028951 4.769558 2.293524 3.420006 23 O 4.525752 4.620143 5.297037 3.419989 4.480504 21 22 23 21 O 0.000000 22 C 1.393953 0.000000 23 O 2.269247 1.191736 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 -0.347010 -0.684896 -1.084658 2 6 0 1.255071 1.359994 0.314082 3 6 0 1.254709 -1.360074 0.313712 4 6 0 -0.347086 0.684827 -1.084885 5 1 0 0.059893 -1.325929 -1.831456 6 1 0 0.060139 1.325685 -1.831647 7 6 0 0.818300 0.698059 1.432045 8 1 0 0.273761 1.226001 2.189879 9 6 0 0.818218 -0.698292 1.431906 10 1 0 0.273691 -1.226327 2.189684 11 1 0 1.092490 -2.418815 0.233998 12 1 0 1.093098 2.418784 0.234539 13 6 0 2.381143 -0.780441 -0.522258 14 1 0 2.351611 -1.170996 -1.530504 15 1 0 3.308789 -1.126963 -0.078911 16 6 0 2.381522 0.780296 -0.521804 17 1 0 2.352535 1.171412 -1.529842 18 1 0 3.309185 1.126087 -0.077934 19 6 0 -1.458251 -1.146669 -0.221752 20 8 0 -1.868744 -2.240130 0.015062 21 8 0 -2.008510 0.000144 0.348344 22 6 0 -1.458152 1.146855 -0.221976 23 8 0 -1.868495 2.240375 0.014809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375157 0.8936444 0.6714490 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 824.4841313642 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. SCF Done: E(RHF) = -605.610351376 A.U. after 11 cycles Convg = 0.3340D-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 -0.000294817 0.000172631 -0.000172185 2 6 -0.000014636 -0.000145755 -0.000050806 3 6 -0.000007640 0.000139343 -0.000056463 4 6 -0.000364993 -0.000167903 -0.000146612 5 1 0.000119047 -0.000027877 -0.000194329 6 1 0.000125017 0.000022873 -0.000196265 7 6 0.000001968 0.000015668 0.000068531 8 1 0.000050630 -0.000001044 -0.000014371 9 6 -0.000001174 -0.000015545 0.000070856 10 1 0.000052500 0.000000905 -0.000014212 11 1 -0.000034473 -0.000016659 0.000172031 12 1 -0.000021139 0.000019441 0.000167322 13 6 0.000031396 -0.000268410 0.000376308 14 1 0.000275459 -0.000039805 -0.000017424 15 1 -0.000041501 0.000202712 -0.000232827 16 6 0.000052561 0.000285624 0.000360655 17 1 0.000276282 0.000036313 -0.000021187 18 1 -0.000040044 -0.000210241 -0.000228688 19 6 -0.000088878 0.000204374 0.000108464 20 8 0.000073804 0.000000693 -0.000089900 21 8 -0.000132491 -0.000004012 0.000080796 22 6 -0.000098332 -0.000198818 0.000127547 23 8 0.000081454 -0.000004507 -0.000097242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376308 RMS 0.000148415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140232 RMS 0.000030063 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 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02929 0.00306 0.00597 0.00686 0.00853 Eigenvalues --- 0.00915 0.00999 0.01718 0.02198 0.02401 Eigenvalues --- 0.02562 0.02743 0.02797 0.02820 0.02918 Eigenvalues --- 0.03089 0.03508 0.03525 0.04090 0.04179 Eigenvalues --- 0.04599 0.05005 0.05089 0.05746 0.06510 Eigenvalues --- 0.06984 0.07451 0.07867 0.08154 0.08900 Eigenvalues --- 0.09125 0.09214 0.09760 0.10394 0.11909 Eigenvalues --- 0.13408 0.13705 0.16739 0.18390 0.21361 Eigenvalues --- 0.23424 0.24841 0.25002 0.25741 0.26521 Eigenvalues --- 0.26733 0.27276 0.27825 0.28044 0.30954 Eigenvalues --- 0.31022 0.31515 0.32195 0.32355 0.33181 Eigenvalues --- 0.33613 0.34109 0.36518 0.38610 0.42861 Eigenvalues --- 0.45104 0.95133 0.95911 Eigenvectors required to have negative eigenvalues: R9 R1 R20 R5 R10 1 0.33993 0.33745 0.25418 0.25135 0.17752 R14 R21 R6 D101 D89 1 0.17733 0.14453 0.14279 -0.13383 0.13338 RFO step: Lambda0=4.012735228D-08 Lambda=-3.74875085D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277384 RMS(Int)= 0.00002599 Iteration 2 RMS(Cart)= 0.00001559 RMS(Int)= 0.00001316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21574 -0.00001 0.00000 0.00185 0.00185 4.21759 R2 2.58840 0.00012 0.00000 0.00258 0.00256 2.59096 R3 2.01254 0.00002 0.00000 0.00006 0.00007 2.01260 R4 5.24072 0.00002 0.00000 0.00311 0.00309 5.24381 R5 4.93414 0.00003 0.00000 0.00622 0.00623 4.94037 R6 5.26696 -0.00007 0.00000 -0.00857 -0.00857 5.25839 R7 5.24978 -0.00014 0.00000 -0.02417 -0.02416 5.22561 R8 2.79826 0.00000 0.00000 0.00016 0.00016 2.79843 R9 4.21704 -0.00001 0.00000 0.00011 0.00011 4.21715 R10 4.64165 0.00006 0.00000 0.00810 0.00809 4.64974 R11 2.59021 0.00006 0.00000 -0.00010 -0.00009 2.59012 R12 2.02967 -0.00003 0.00000 -0.00045 -0.00046 2.02922 R13 2.86818 -0.00001 0.00000 -0.00028 -0.00027 2.86792 R14 4.64061 0.00006 0.00000 0.00918 0.00918 4.64979 R15 2.59026 0.00006 0.00000 -0.00013 -0.00012 2.59014 R16 2.02968 -0.00003 0.00000 -0.00045 -0.00045 2.02922 R17 2.86820 -0.00001 0.00000 -0.00030 -0.00029 2.86791 R18 2.01252 0.00003 0.00000 0.00007 0.00008 2.01261 R19 5.24147 0.00002 0.00000 0.00228 0.00227 5.24374 R20 4.93563 0.00002 0.00000 0.00397 0.00398 4.93961 R21 5.26806 -0.00007 0.00000 -0.00973 -0.00973 5.25832 R22 5.25150 -0.00014 0.00000 -0.02517 -0.02517 5.22634 R23 2.79817 0.00001 0.00000 0.00031 0.00031 2.79847 R24 5.14053 -0.00001 0.00000 -0.00117 -0.00118 5.13935 R25 5.14129 -0.00001 0.00000 -0.00201 -0.00201 5.13928 R26 2.02612 0.00002 0.00000 0.00016 0.00016 2.02627 R27 2.63872 0.00008 0.00000 0.00107 0.00107 2.63979 R28 2.02612 0.00002 0.00000 0.00016 0.00016 2.02628 R29 2.04402 0.00003 0.00000 -0.00021 -0.00020 2.04382 R30 2.05030 0.00001 0.00000 -0.00016 -0.00016 2.05014 R31 2.94936 0.00004 0.00000 -0.00031 -0.00029 2.94907 R32 2.04401 0.00003 0.00000 -0.00019 -0.00018 2.04383 R33 2.05029 0.00001 0.00000 -0.00013 -0.00013 2.05015 R34 2.25206 0.00001 0.00000 -0.00008 -0.00008 2.25198 R35 2.63410 0.00009 0.00000 0.00041 0.00041 2.63452 R36 2.63419 0.00008 0.00000 0.00029 0.00029 2.63448 R37 2.25205 0.00001 0.00000 -0.00006 -0.00006 2.25199 A1 1.87842 0.00000 0.00000 -0.00011 -0.00011 1.87831 A2 0.86347 0.00001 0.00000 0.00243 0.00242 0.86589 A3 1.65003 -0.00003 0.00000 -0.00045 -0.00045 1.64958 A4 2.21658 -0.00003 0.00000 -0.00041 -0.00041 2.21617 A5 1.57580 0.00000 0.00000 -0.00030 -0.00030 1.57550 A6 2.29720 -0.00001 0.00000 -0.00097 -0.00097 2.29623 A7 1.60517 -0.00001 0.00000 -0.00042 -0.00042 1.60475 A8 1.74671 0.00000 0.00000 -0.00043 -0.00043 1.74628 A9 1.88799 0.00003 0.00000 -0.00039 -0.00039 1.88760 A10 2.06335 0.00004 0.00000 0.00368 0.00368 2.06703 A11 1.31169 0.00005 0.00000 0.00423 0.00423 1.31593 A12 0.94097 0.00001 0.00000 0.00230 0.00230 0.94327 A13 2.10325 -0.00001 0.00000 -0.00087 -0.00087 2.10238 A14 0.80497 0.00000 0.00000 -0.00099 -0.00099 0.80398 A15 0.93410 0.00001 0.00000 0.00051 0.00051 0.93462 A16 1.30429 0.00002 0.00000 0.00176 0.00176 1.30605 A17 1.35411 -0.00002 0.00000 0.00005 0.00005 1.35416 A18 0.84422 0.00001 0.00000 0.00048 0.00047 0.84469 A19 0.96344 0.00002 0.00000 0.00199 0.00199 0.96543 A20 1.48302 -0.00004 0.00000 -0.00020 -0.00019 1.48283 A21 2.22217 -0.00002 0.00000 0.00073 0.00073 2.22290 A22 2.44642 -0.00002 0.00000 0.00178 0.00177 2.44819 A23 2.15405 0.00000 0.00000 0.00031 0.00030 2.15435 A24 1.44618 0.00004 0.00000 0.00266 0.00268 1.44886 A25 2.08106 -0.00002 0.00000 -0.00064 -0.00065 2.08041 A26 2.09582 -0.00002 0.00000 0.00014 0.00013 2.09596 A27 2.03493 0.00004 0.00000 0.00079 0.00080 2.03573 A28 2.15432 0.00000 0.00000 -0.00014 -0.00015 2.15417 A29 1.44586 0.00004 0.00000 0.00305 0.00306 1.44892 A30 2.08101 -0.00002 0.00000 -0.00059 -0.00060 2.08041 A31 2.09586 -0.00002 0.00000 0.00019 0.00018 2.09605 A32 2.03494 0.00004 0.00000 0.00072 0.00073 2.03567 A33 1.87802 0.00001 0.00000 0.00034 0.00034 1.87836 A34 2.21661 -0.00002 0.00000 -0.00051 -0.00051 2.21610 A35 1.57539 0.00000 0.00000 0.00001 0.00001 1.57540 A36 2.29665 0.00000 0.00000 -0.00030 -0.00030 2.29635 A37 1.60496 -0.00001 0.00000 -0.00001 -0.00001 1.60495 A38 1.74677 0.00000 0.00000 -0.00014 -0.00014 1.74663 A39 1.88807 0.00003 0.00000 -0.00046 -0.00046 1.88760 A40 0.86314 0.00001 0.00000 0.00269 0.00268 0.86583 A41 1.64986 -0.00003 0.00000 -0.00051 -0.00051 1.64935 A42 2.06322 0.00004 0.00000 0.00401 0.00401 2.06723 A43 1.31179 0.00005 0.00000 0.00440 0.00440 1.31619 A44 0.94086 0.00001 0.00000 0.00235 0.00235 0.94321 A45 2.10341 -0.00001 0.00000 -0.00098 -0.00098 2.10243 A46 0.80479 0.00000 0.00000 -0.00076 -0.00076 0.80404 A47 0.93390 0.00001 0.00000 0.00070 0.00070 0.93460 A48 1.30394 0.00002 0.00000 0.00206 0.00206 1.30599 A49 1.35406 -0.00002 0.00000 0.00002 0.00002 1.35409 A50 0.84399 0.00001 0.00000 0.00078 0.00078 0.84477 A51 0.96305 0.00002 0.00000 0.00236 0.00235 0.96540 A52 1.48289 -0.00004 0.00000 -0.00042 -0.00042 1.48247 A53 2.22187 -0.00002 0.00000 0.00083 0.00083 2.22270 A54 2.44588 -0.00002 0.00000 0.00192 0.00191 2.44780 A55 2.09502 -0.00001 0.00000 -0.00074 -0.00074 2.09429 A56 2.07472 0.00001 0.00000 0.00068 0.00068 2.07540 A57 2.01568 -0.00001 0.00000 -0.00094 -0.00094 2.01474 A58 1.56591 0.00000 0.00000 0.00031 0.00031 1.56622 A59 2.08569 0.00001 0.00000 -0.00040 -0.00040 2.08529 A60 1.56608 0.00000 0.00000 -0.00002 -0.00002 1.56606 A61 2.01566 -0.00001 0.00000 -0.00086 -0.00086 2.01480 A62 2.07472 0.00001 0.00000 0.00069 0.00069 2.07541 A63 2.09499 -0.00001 0.00000 -0.00072 -0.00072 2.09427 A64 2.08570 0.00001 0.00000 -0.00039 -0.00039 2.08531 A65 2.76602 0.00000 0.00000 0.00311 0.00303 2.76905 A66 1.53681 0.00001 0.00000 0.00000 0.00000 1.53680 A67 1.93398 -0.00003 0.00000 -0.00304 -0.00304 1.93094 A68 1.86242 -0.00001 0.00000 0.00275 0.00276 1.86518 A69 1.96266 0.00002 0.00000 0.00086 0.00086 1.96352 A70 0.99522 -0.00005 0.00000 -0.00841 -0.00840 0.98681 A71 2.61040 -0.00001 0.00000 -0.00505 -0.00505 2.60535 A72 1.77305 0.00000 0.00000 -0.00003 -0.00003 1.77302 A73 1.86389 0.00002 0.00000 -0.00186 -0.00182 1.86208 A74 1.94051 0.00000 0.00000 -0.00229 -0.00228 1.93823 A75 1.89553 0.00001 0.00000 0.00383 0.00375 1.89928 A76 1.96267 0.00003 0.00000 0.00087 0.00087 1.96354 A77 1.93398 -0.00003 0.00000 -0.00297 -0.00297 1.93101 A78 1.86244 -0.00001 0.00000 0.00261 0.00262 1.86506 A79 1.53625 0.00001 0.00000 0.00043 0.00043 1.53667 A80 2.76638 0.00000 0.00000 0.00263 0.00255 2.76893 A81 1.77227 0.00000 0.00000 0.00045 0.00045 1.77272 A82 0.99556 -0.00005 0.00000 -0.00844 -0.00844 0.98712 A83 2.61121 -0.00001 0.00000 -0.00554 -0.00554 2.60566 A84 1.94048 0.00000 0.00000 -0.00222 -0.00221 1.93826 A85 1.89551 0.00001 0.00000 0.00386 0.00379 1.89930 A86 1.86391 0.00002 0.00000 -0.00191 -0.00187 1.86205 A87 2.29217 0.00004 0.00000 0.00023 0.00024 2.29241 A88 1.85252 -0.00008 0.00000 -0.00033 -0.00034 1.85218 A89 2.13843 0.00004 0.00000 0.00011 0.00011 2.13855 A90 1.93223 0.00009 0.00000 -0.00008 -0.00010 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-0.02621 -0.02622 -0.94542 D126 2.60324 -0.00001 0.00000 -0.00184 -0.00184 2.60140 D127 0.13243 -0.00006 0.00000 -0.02794 -0.02796 0.10447 D128 2.00295 0.00002 0.00000 -0.00045 -0.00045 2.00250 D129 -0.46786 -0.00003 0.00000 -0.02655 -0.02657 -0.49443 D130 0.08420 0.00002 0.00000 0.00596 0.00596 0.09016 D131 -3.06941 0.00003 0.00000 0.00729 0.00729 -3.06212 D132 -1.83916 0.00001 0.00000 0.00588 0.00588 -1.83328 D133 1.29041 0.00002 0.00000 0.00722 0.00721 1.29762 D134 2.84634 -0.00001 0.00000 0.00120 0.00120 2.84753 D135 -0.30728 0.00001 0.00000 0.00253 0.00253 -0.30475 D136 -1.41919 0.00003 0.00000 0.00583 0.00583 -1.41337 D137 1.71038 0.00004 0.00000 0.00716 0.00716 1.71754 D138 -2.22405 0.00003 0.00000 0.00651 0.00651 -2.21754 D139 0.90552 0.00004 0.00000 0.00785 0.00785 0.91336 D140 -1.78644 0.00001 0.00000 0.00590 0.00590 -1.78054 D141 1.34313 0.00002 0.00000 0.00724 0.00724 1.35036 D142 -2.23538 0.00000 0.00000 0.00417 0.00417 -2.23121 D143 0.89419 0.00001 0.00000 0.00550 0.00551 0.89969 D144 -0.80603 0.00001 0.00000 0.00096 0.00095 -0.80508 D145 -0.00019 0.00000 0.00000 0.00015 0.00015 -0.00004 D146 -2.89096 0.00001 0.00000 0.00212 0.00212 -2.88884 D147 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00010 D148 0.80584 -0.00001 0.00000 -0.00091 -0.00091 0.80493 D149 -2.08494 0.00000 0.00000 0.00106 0.00106 -2.08387 D150 2.08484 0.00000 0.00000 -0.00114 -0.00114 2.08369 D151 2.89068 -0.00001 0.00000 -0.00196 -0.00195 2.88873 D152 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D153 0.84155 0.00001 0.00000 0.00331 0.00331 0.84486 D154 -0.00019 0.00000 0.00000 0.00008 0.00008 -0.00011 D155 -0.31044 -0.00001 0.00000 -0.00062 -0.00062 -0.31106 D156 -1.33865 0.00004 0.00000 0.00830 0.00829 -1.33036 D157 2.89867 0.00002 0.00000 0.00955 0.00954 2.90821 D158 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00035 D159 -0.84210 -0.00001 0.00000 -0.00322 -0.00322 -0.84532 D160 -1.15235 -0.00003 0.00000 -0.00391 -0.00391 -1.15626 D161 -2.18056 0.00003 0.00000 0.00500 0.00500 -2.17557 D162 2.05675 0.00000 0.00000 0.00626 0.00625 2.06300 D163 1.15174 0.00003 0.00000 0.00392 0.00392 1.15567 D164 0.31001 0.00001 0.00000 0.00069 0.00069 0.31070 D165 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00025 D166 -1.02845 0.00005 0.00000 0.00891 0.00890 -1.01955 D167 -3.07432 0.00003 0.00000 0.01016 0.01016 -3.06416 D168 2.17984 -0.00003 0.00000 -0.00511 -0.00510 2.17474 D169 1.33811 -0.00004 0.00000 -0.00835 -0.00834 1.32977 D170 1.02786 -0.00005 0.00000 -0.00904 -0.00903 1.01883 D171 -0.00035 0.00000 0.00000 -0.00013 -0.00013 -0.00048 D172 -2.04622 -0.00002 0.00000 0.00113 0.00113 -2.04509 D173 -2.05747 0.00000 0.00000 -0.00637 -0.00636 -2.06382 D174 -2.89920 -0.00002 0.00000 -0.00961 -0.00959 -2.90880 D175 3.07373 -0.00003 0.00000 -0.01030 -0.01029 3.06345 D176 2.04552 0.00002 0.00000 -0.00138 -0.00138 2.04414 D177 -0.00035 0.00000 0.00000 -0.00013 -0.00013 -0.00047 D178 0.14134 0.00003 0.00000 0.00972 0.00972 0.15106 D179 -3.01090 0.00004 0.00000 0.01034 0.01034 -3.00055 D180 -0.14123 -0.00003 0.00000 -0.00983 -0.00983 -0.15106 D181 3.01107 -0.00004 0.00000 -0.01101 -0.01102 3.00005 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.017353 0.001800 NO RMS Displacement 0.002781 0.001200 NO Predicted change in Energy=-1.902153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320447 0.685570 -1.082757 2 6 0 -1.281657 -1.361055 0.316219 3 6 0 -1.281966 1.361172 0.316171 4 6 0 0.320346 -0.685509 -1.082833 5 1 0 -0.082591 1.326246 -1.832004 6 1 0 -0.082782 -1.325984 -1.832203 7 6 0 -0.847035 -0.698338 1.434497 8 1 0 -0.301889 -1.225914 2.192268 9 6 0 -0.847216 0.698577 1.434482 10 1 0 -0.302269 1.226327 2.192279 11 1 0 -1.121359 2.420110 0.239095 12 1 0 -1.120750 -2.419944 0.239136 13 6 0 -2.403967 0.780214 -0.524552 14 1 0 -2.364801 1.168563 -1.533210 15 1 0 -3.335213 1.130276 -0.091863 16 6 0 -2.403956 -0.780368 -0.524296 17 1 0 -2.365267 -1.169082 -1.532837 18 1 0 -3.334993 -1.130322 -0.091054 19 6 0 1.431337 1.146770 -0.218943 20 8 0 1.845903 2.239462 0.014085 21 8 0 1.975659 -0.000183 0.357077 22 6 0 1.431181 -1.146984 -0.219054 23 8 0 1.845904 -2.239732 0.013462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.951703 0.000000 3 C 2.231852 2.722227 0.000000 4 C 1.371079 2.231619 2.951866 0.000000 5 H 1.065024 3.643379 2.460564 2.184210 0.000000 6 H 2.184174 2.460538 3.643400 1.065025 2.652230 7 C 3.100772 1.370634 2.383569 2.774868 3.918335 8 H 3.842768 2.120795 3.342650 3.377203 4.770365 9 C 2.774905 2.383556 1.370642 3.100930 3.412997 10 H 3.377285 3.342656 2.120795 3.843061 4.031513 11 H 2.614331 3.785347 1.073818 3.670269 2.562231 12 H 3.669968 1.073815 3.785335 2.613929 4.404694 13 C 2.782622 2.559591 1.517635 3.143549 2.719627 14 H 2.765275 3.315502 2.151706 3.294000 2.307081 15 H 3.813592 3.254282 2.106093 4.200262 3.694055 16 C 3.143760 1.517635 2.559578 2.782586 3.396565 17 H 3.294749 2.151760 3.315804 2.765658 3.395110 18 H 4.200379 2.106014 3.253966 3.813527 4.432127 19 C 1.480863 3.733084 2.773865 2.310379 2.219494 20 O 2.438166 4.778769 3.262853 3.476493 2.821541 21 O 2.298501 3.530404 3.530875 2.298493 3.284491 22 C 2.310405 2.773416 3.733427 1.480887 3.318129 23 O 3.476508 3.262725 4.779300 2.438196 4.454328 6 7 8 9 10 6 H 0.000000 7 C 3.413115 0.000000 8 H 4.031673 1.072258 0.000000 9 C 3.918474 1.396916 2.138993 0.000000 10 H 4.770631 2.139004 2.452241 1.072261 0.000000 11 H 4.404786 3.350964 4.216623 2.113712 2.431245 12 H 2.562141 2.113702 2.431248 3.350947 4.216630 13 C 3.396163 2.906549 3.977989 2.503588 3.463715 14 H 3.394079 3.820500 4.885521 3.366177 4.258714 15 H 4.431738 3.444508 4.468774 2.950631 3.798062 16 C 2.719589 2.503519 3.463657 2.906464 3.977901 17 H 2.307374 3.366259 4.258775 3.820682 4.885738 18 H 3.694152 2.950229 3.797686 3.444005 4.468201 19 C 3.318084 3.365897 3.801005 2.850700 2.970809 20 O 4.454325 4.230857 4.622372 3.412439 3.222672 21 O 3.284490 3.100944 3.171367 3.101240 3.171947 22 C 2.219544 2.850575 2.970561 3.366210 3.801576 23 O 2.821568 3.412793 3.223047 4.231531 4.623360 11 12 13 14 15 11 H 0.000000 12 H 4.840054 0.000000 13 C 2.217544 3.531412 0.000000 14 H 2.500717 4.191211 1.081545 0.000000 15 H 2.583477 4.197316 1.084888 1.738001 0.000000 16 C 3.531413 2.217579 1.560582 2.194942 2.169054 17 H 4.191581 2.500673 2.194969 2.337645 2.881709 18 H 4.196992 2.583606 2.169073 2.882006 2.260598 19 C 2.889195 4.409584 3.864882 4.017267 4.768272 20 O 2.981259 5.528267 4.525586 4.612046 5.299573 21 O 3.932335 3.931526 4.535131 4.876345 5.448380 22 C 4.410161 2.888376 4.302997 4.636620 5.283995 23 O 5.528986 2.980678 5.241272 5.633711 6.181587 16 17 18 19 20 16 C 0.000000 17 H 1.081550 0.000000 18 H 1.084895 1.737990 0.000000 19 C 4.303088 4.637207 5.283881 0.000000 20 O 5.241233 5.634278 6.181276 1.191697 0.000000 21 O 4.535034 4.876652 5.448032 1.394126 2.269469 22 C 3.864693 4.017403 4.767921 2.293754 3.419703 23 O 4.525509 4.612081 5.299377 3.419689 4.479194 21 22 23 21 O 0.000000 22 C 1.394107 0.000000 23 O 2.269469 1.191703 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 0.345695 0.685501 -1.084351 2 6 0 -1.255248 -1.361140 0.315931 3 6 0 -1.255903 1.361087 0.315516 4 6 0 0.345769 -0.685578 -1.084241 5 1 0 -0.057906 1.326024 -1.833425 6 1 0 -0.057760 -1.326207 -1.833266 7 6 0 -0.819990 -0.698217 1.433841 8 1 0 -0.274290 -1.225621 2.191332 9 6 0 -0.820350 0.698699 1.433637 10 1 0 -0.274982 1.226621 2.191012 11 1 0 -1.095481 2.420035 0.238194 12 1 0 -1.094256 -2.420018 0.238888 13 6 0 -2.378371 0.779873 -0.524406 14 1 0 -2.339903 1.168090 -1.533142 15 1 0 -3.309383 1.129875 -0.091165 16 6 0 -2.378161 -0.780709 -0.523940 17 1 0 -2.340072 -1.169554 -1.532452 18 1 0 -3.308874 -1.130723 -0.090051 19 6 0 1.457082 1.146958 -0.221314 20 8 0 1.871658 2.239734 0.011299 21 8 0 2.001920 0.000152 0.354510 22 6 0 1.457218 -1.146796 -0.221115 23 8 0 1.872229 -2.239460 0.011282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365578 0.8939079 0.6718246 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 824.4713737077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. SCF Done: E(RHF) = -605.610363347 A.U. after 18 cycles Convg = 0.3839D-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 0.000197515 -0.000967884 -0.000086217 2 6 -0.000105164 0.000513419 0.000167183 3 6 -0.000100326 -0.000522065 0.000178706 4 6 0.000187086 0.000972916 -0.000066750 5 1 -0.000068824 -0.000050645 -0.000066095 6 1 -0.000069287 0.000043511 -0.000060634 7 6 0.000273444 0.000323158 -0.000036854 8 1 -0.000102543 0.000063882 0.000070198 9 6 0.000264385 -0.000318013 -0.000046487 10 1 -0.000101012 -0.000065879 0.000066286 11 1 0.000029301 0.000133255 -0.000027335 12 1 0.000019423 -0.000137432 -0.000024102 13 6 -0.000011968 -0.000074153 -0.000153230 14 1 0.000046857 -0.000006660 -0.000138777 15 1 -0.000051846 -0.000097138 0.000155219 16 6 -0.000025617 0.000058921 -0.000142065 17 1 0.000055577 0.000011667 -0.000136370 18 1 -0.000053503 0.000104056 0.000150891 19 6 -0.000311026 -0.000077525 0.000179156 20 8 0.000006940 0.000038040 0.000020771 21 8 0.000197780 0.000002702 -0.000146394 22 6 -0.000251434 0.000085084 0.000095951 23 8 -0.000025757 -0.000033218 0.000046947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972916 RMS 0.000224908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000760653 RMS 0.000073847 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 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02936 0.00342 0.00603 0.00685 0.00846 Eigenvalues --- 0.00851 0.00999 0.01716 0.02197 0.02400 Eigenvalues --- 0.02533 0.02740 0.02795 0.02825 0.02912 Eigenvalues --- 0.03089 0.03490 0.03527 0.04101 0.04187 Eigenvalues --- 0.04573 0.05009 0.05091 0.05736 0.06508 Eigenvalues --- 0.06973 0.07441 0.07884 0.08164 0.09014 Eigenvalues --- 0.09129 0.09269 0.09777 0.10497 0.11925 Eigenvalues --- 0.13408 0.13720 0.16731 0.18405 0.21362 Eigenvalues --- 0.23377 0.24836 0.25002 0.25741 0.26508 Eigenvalues --- 0.26723 0.27292 0.27791 0.28014 0.30954 Eigenvalues --- 0.31021 0.31508 0.32217 0.32375 0.33191 Eigenvalues --- 0.33613 0.34114 0.36548 0.38605 0.42840 Eigenvalues --- 0.45192 0.95133 0.95934 Eigenvectors required to have negative eigenvalues: R9 R1 R20 R5 R14 1 0.33944 0.33763 0.25445 0.25245 0.18166 R10 R21 R6 D101 D89 1 0.18141 0.14181 0.14049 -0.13467 0.13413 RFO step: Lambda0=3.947384809D-07 Lambda=-1.00522072D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115300 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21759 0.00000 0.00000 -0.00141 -0.00141 4.21618 R2 2.59096 -0.00076 0.00000 -0.00184 -0.00184 2.58912 R3 2.01260 0.00001 0.00000 0.00016 0.00016 2.01276 R4 5.24381 0.00000 0.00000 -0.00020 -0.00020 5.24361 R5 4.94037 0.00001 0.00000 -0.00287 -0.00287 4.93750 R6 5.25839 0.00002 0.00000 0.00101 0.00101 5.25940 R7 5.22561 0.00001 0.00000 0.00228 0.00228 5.22790 R8 2.79843 -0.00004 0.00000 -0.00024 -0.00024 2.79818 R9 4.21715 0.00000 0.00000 -0.00111 -0.00111 4.21603 R10 4.64974 0.00007 0.00000 0.00167 0.00167 4.65142 R11 2.59012 -0.00006 0.00000 0.00027 0.00027 2.59039 R12 2.02922 0.00014 0.00000 0.00046 0.00046 2.02968 R13 2.86792 -0.00003 0.00000 -0.00012 -0.00012 2.86780 R14 4.64979 0.00006 0.00000 0.00148 0.00148 4.65127 R15 2.59014 -0.00006 0.00000 0.00025 0.00025 2.59039 R16 2.02922 0.00013 0.00000 0.00047 0.00047 2.02969 R17 2.86791 -0.00002 0.00000 -0.00011 -0.00011 2.86780 R18 2.01261 0.00001 0.00000 0.00016 0.00016 2.01276 R19 5.24374 0.00000 0.00000 -0.00004 -0.00004 5.24370 R20 4.93961 0.00001 0.00000 -0.00243 -0.00243 4.93717 R21 5.25832 0.00002 0.00000 0.00114 0.00114 5.25947 R22 5.22634 0.00001 0.00000 0.00226 0.00226 5.22860 R23 2.79847 -0.00005 0.00000 -0.00030 -0.00030 2.79817 R24 5.13935 -0.00003 0.00000 0.00348 0.00348 5.14283 R25 5.13928 -0.00003 0.00000 0.00356 0.00356 5.14284 R26 2.02627 -0.00003 0.00000 -0.00014 -0.00014 2.02614 R27 2.63979 -0.00056 0.00000 -0.00173 -0.00173 2.63805 R28 2.02628 -0.00004 0.00000 -0.00015 -0.00015 2.02613 R29 2.04382 0.00007 0.00000 0.00034 0.00034 2.04417 R30 2.05014 0.00008 0.00000 0.00026 0.00026 2.05040 R31 2.94907 -0.00050 0.00000 -0.00138 -0.00138 2.94769 R32 2.04383 0.00006 0.00000 0.00033 0.00033 2.04416 R33 2.05015 0.00007 0.00000 0.00025 0.00025 2.05040 R34 2.25198 0.00004 0.00000 0.00012 0.00012 2.25210 R35 2.63452 -0.00014 0.00000 -0.00014 -0.00014 2.63438 R36 2.63448 -0.00014 0.00000 -0.00012 -0.00012 2.63436 R37 2.25199 0.00003 0.00000 0.00011 0.00011 2.25210 A1 1.87831 -0.00002 0.00000 -0.00022 -0.00022 1.87809 A2 0.86589 0.00003 0.00000 -0.00009 -0.00009 0.86580 A3 1.64958 -0.00006 0.00000 -0.00201 -0.00201 1.64756 A4 2.21617 -0.00003 0.00000 -0.00033 -0.00033 2.21584 A5 1.57550 0.00002 0.00000 0.00004 0.00004 1.57555 A6 2.29623 0.00001 0.00000 0.00021 0.00021 2.29644 A7 1.60475 0.00002 0.00000 0.00006 0.00006 1.60481 A8 1.74628 0.00002 0.00000 -0.00005 -0.00005 1.74623 A9 1.88760 0.00004 0.00000 0.00035 0.00035 1.88795 A10 2.06703 0.00002 0.00000 0.00147 0.00147 2.06850 A11 1.31593 0.00002 0.00000 0.00103 0.00103 1.31696 A12 0.94327 -0.00003 0.00000 0.00127 0.00127 0.94453 A13 2.10238 0.00000 0.00000 0.00017 0.00018 2.10256 A14 0.80398 0.00000 0.00000 0.00026 0.00026 0.80424 A15 0.93462 0.00003 0.00000 0.00016 0.00016 0.93478 A16 1.30605 0.00004 0.00000 0.00014 0.00014 1.30619 A17 1.35416 -0.00007 0.00000 -0.00232 -0.00232 1.35184 A18 0.84469 -0.00001 0.00000 0.00003 0.00003 0.84473 A19 0.96543 0.00001 0.00000 0.00000 0.00000 0.96543 A20 1.48283 -0.00007 0.00000 -0.00182 -0.00182 1.48101 A21 2.22290 -0.00006 0.00000 -0.00221 -0.00221 2.22070 A22 2.44819 -0.00006 0.00000 -0.00181 -0.00181 2.44639 A23 2.15435 0.00001 0.00000 0.00021 0.00020 2.15456 A24 1.44886 -0.00003 0.00000 -0.00096 -0.00096 1.44790 A25 2.08041 -0.00005 0.00000 -0.00036 -0.00036 2.08005 A26 2.09596 0.00016 0.00000 0.00076 0.00076 2.09672 A27 2.03573 -0.00011 0.00000 -0.00053 -0.00053 2.03520 A28 2.15417 0.00001 0.00000 0.00028 0.00028 2.15445 A29 1.44892 -0.00003 0.00000 -0.00105 -0.00105 1.44787 A30 2.08041 -0.00005 0.00000 -0.00037 -0.00037 2.08004 A31 2.09605 0.00015 0.00000 0.00075 0.00075 2.09680 A32 2.03567 -0.00010 0.00000 -0.00051 -0.00051 2.03516 A33 1.87836 -0.00002 0.00000 -0.00029 -0.00029 1.87807 A34 2.21610 -0.00004 0.00000 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-0.00454 -0.00454 -3.00509 D180 -0.15106 0.00006 0.00000 0.00470 0.00470 -0.14636 D181 3.00005 0.00005 0.00000 0.00538 0.00538 3.00543 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.008134 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-4.828954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320689 0.685123 -1.083716 2 6 0 -1.280660 -1.359850 0.315395 3 6 0 -1.280933 1.359903 0.315322 4 6 0 0.320632 -0.684982 -1.083857 5 1 0 -0.081489 1.325594 -1.833721 6 1 0 -0.081648 -1.325259 -1.833972 7 6 0 -0.845418 -0.697905 1.434064 8 1 0 -0.300854 -1.225605 2.192063 9 6 0 -0.845609 0.698093 1.434037 10 1 0 -0.301240 1.225969 2.192053 11 1 0 -1.119778 2.418955 0.237523 12 1 0 -1.119261 -2.418861 0.237604 13 6 0 -2.404043 0.779826 -0.524420 14 1 0 -2.365943 1.168117 -1.533337 15 1 0 -3.334820 1.129699 -0.090229 16 6 0 -2.404041 -0.780025 -0.524155 17 1 0 -2.366351 -1.168642 -1.532956 18 1 0 -3.334638 -1.129783 -0.089480 19 6 0 1.429670 1.146769 -0.217911 20 8 0 1.841922 2.239895 0.017497 21 8 0 1.975656 -0.000149 0.356421 22 6 0 1.429622 -1.146887 -0.218212 23 8 0 1.841600 -2.240125 0.017153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.950212 0.000000 3 C 2.231105 2.719753 0.000000 4 C 1.370105 2.231029 2.950299 0.000000 5 H 1.065109 3.642571 2.461347 2.183211 0.000000 6 H 2.183207 2.461423 3.642505 1.065109 2.650853 7 C 3.100288 1.370776 2.382400 2.774845 3.918744 8 H 3.842906 2.121302 3.341790 3.377894 4.771129 9 C 2.774798 2.382386 1.370774 3.100453 3.414071 10 H 3.377865 3.341792 2.121286 3.843182 4.032998 11 H 2.612813 3.783030 1.074065 3.668140 2.561940 12 H 3.667978 1.074060 3.783019 2.612640 4.403215 13 C 2.783155 2.558417 1.517575 3.143643 2.721469 14 H 2.766484 3.314553 2.152108 3.294494 2.309493 15 H 3.814107 3.252992 2.106162 4.200320 3.696255 16 C 3.143871 1.517572 2.558395 2.783189 3.397476 17 H 3.295216 2.152135 3.314786 2.766857 3.395919 18 H 4.200453 2.106105 3.252707 3.814136 4.433310 19 C 1.480734 3.730073 2.770763 2.309792 2.219554 20 O 2.438060 4.774665 3.258114 3.475947 2.821784 21 O 2.298371 3.529032 3.529419 2.298370 3.284229 22 C 2.309781 2.770509 3.730383 1.480729 3.317602 23 O 3.475940 3.257658 4.774862 2.438039 4.454027 6 7 8 9 10 6 H 0.000000 7 C 3.414231 0.000000 8 H 4.033229 1.072184 0.000000 9 C 3.918861 1.395998 2.138218 0.000000 10 H 4.771358 2.138216 2.451574 1.072184 0.000000 11 H 4.403174 3.349896 4.215884 2.113807 2.431749 12 H 2.562037 2.113811 2.431781 3.349887 4.215901 13 C 3.397032 2.906659 3.977995 2.504188 3.464109 14 H 3.394894 3.820929 4.886010 3.367142 4.259679 15 H 4.432897 3.443941 4.467803 2.950566 3.797457 16 C 2.721472 2.504130 3.464069 2.906554 3.977884 17 H 2.309763 3.367200 4.259729 3.821048 4.886158 18 H 3.696404 2.950241 3.797165 3.443472 4.467265 19 C 3.317628 3.362717 3.798795 2.847303 2.968206 20 O 4.454030 4.226006 4.618432 3.406840 3.217123 21 O 3.284241 3.099457 3.170776 3.099731 3.171304 22 C 2.219558 2.847351 2.968192 3.363117 3.799435 23 O 2.821795 3.406778 3.217078 4.226319 4.619065 11 12 13 14 15 11 H 0.000000 12 H 4.837816 0.000000 13 C 2.217350 3.530290 0.000000 14 H 2.500693 4.190090 1.081727 0.000000 15 H 2.583798 4.196243 1.085024 1.738608 0.000000 16 C 3.530291 2.217368 1.559851 2.194346 2.168337 17 H 4.190393 2.500632 2.194332 2.336759 2.881278 18 H 4.195960 2.583912 2.168361 2.881568 2.259482 19 C 2.885405 4.406616 3.863412 4.017148 4.766230 20 O 2.975255 5.524587 4.522576 4.610848 5.295545 21 O 3.930383 3.929733 4.534977 4.877039 5.447679 22 C 4.407081 2.884873 4.301509 4.636282 5.281962 23 O 5.524975 2.974431 5.238215 5.632365 6.177585 16 17 18 19 20 16 C 0.000000 17 H 1.081723 0.000000 18 H 1.085027 1.738596 0.000000 19 C 4.301588 4.636836 5.281838 0.000000 20 O 5.238464 5.633080 6.177616 1.191760 0.000000 21 O 4.534905 4.877310 5.447396 1.394052 2.269483 22 C 3.863310 4.017268 4.766030 2.293656 3.419918 23 O 4.522208 4.610614 5.295060 3.419940 4.480020 21 22 23 21 O 0.000000 22 C 1.394045 0.000000 23 O 2.269486 1.191760 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 -0.345582 -0.685066 -1.085921 2 6 0 1.253641 1.359823 0.315743 3 6 0 1.253968 -1.359930 0.315445 4 6 0 -0.345552 0.685039 -1.085948 5 1 0 0.057726 -1.325467 -1.835379 6 1 0 0.057833 1.325386 -1.835410 7 6 0 0.816747 0.697776 1.433708 8 1 0 0.271044 1.225402 2.190939 9 6 0 0.816966 -0.698222 1.433566 10 1 0 0.271479 -1.226172 2.190726 11 1 0 1.092951 -2.418979 0.237318 12 1 0 1.092337 2.418837 0.237800 13 6 0 2.378317 -0.779762 -0.522575 14 1 0 2.341727 -1.167969 -1.531580 15 1 0 3.308453 -1.129651 -0.087028 16 6 0 2.378283 0.780090 -0.522180 17 1 0 2.342088 1.168790 -1.531004 18 1 0 3.308225 1.129830 -0.086090 19 6 0 -1.455841 -1.146806 -0.221806 20 8 0 -1.868422 -2.239959 0.012896 21 8 0 -2.002705 0.000054 0.351807 22 6 0 -1.455839 1.146850 -0.221917 23 8 0 -1.868188 2.240060 0.012925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368021 0.8950281 0.6725465 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 824.7121781465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. SCF Done: E(RHF) = -605.610367339 A.U. after 18 cycles Convg = 0.3863D-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 -0.000025753 0.000125511 -0.000025589 2 6 0.000022665 -0.000180606 -0.000001592 3 6 0.000021783 0.000182156 -0.000004387 4 6 -0.000017832 -0.000110003 -0.000025381 5 1 -0.000059365 -0.000031830 0.000015965 6 1 -0.000060702 0.000031977 0.000015516 7 6 0.000074390 -0.000122894 -0.000037734 8 1 -0.000050342 -0.000033822 0.000017759 9 6 0.000077612 0.000118083 -0.000036023 10 1 -0.000048335 0.000034375 0.000018407 11 1 -0.000020156 -0.000026181 0.000035735 12 1 -0.000022115 0.000023232 0.000036620 13 6 -0.000058058 0.000120934 -0.000151081 14 1 0.000055348 0.000033716 0.000032250 15 1 0.000048562 -0.000042033 0.000071142 16 6 -0.000064311 -0.000128174 -0.000150519 17 1 0.000061135 -0.000035195 0.000029998 18 1 0.000046799 0.000047907 0.000069145 19 6 -0.000024311 0.000105048 0.000036562 20 8 0.000021098 -0.000040703 -0.000010130 21 8 0.000042467 0.000001109 0.000006028 22 6 -0.000062696 -0.000112741 0.000084883 23 8 0.000042117 0.000040135 -0.000027575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182156 RMS 0.000068229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202324 RMS 0.000022233 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 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02922 0.00330 0.00565 0.00685 0.00837 Eigenvalues --- 0.00851 0.01004 0.01716 0.02175 0.02399 Eigenvalues --- 0.02529 0.02741 0.02794 0.02809 0.02903 Eigenvalues --- 0.03089 0.03483 0.03525 0.04102 0.04188 Eigenvalues --- 0.04525 0.05011 0.05092 0.05700 0.06512 Eigenvalues --- 0.06976 0.07441 0.07880 0.08162 0.08999 Eigenvalues --- 0.09124 0.09288 0.09774 0.10490 0.11961 Eigenvalues --- 0.13407 0.13720 0.16720 0.18390 0.21371 Eigenvalues --- 0.23388 0.24840 0.25002 0.25770 0.26521 Eigenvalues --- 0.26724 0.27311 0.27785 0.28007 0.30954 Eigenvalues --- 0.31037 0.31511 0.32235 0.32370 0.33236 Eigenvalues --- 0.33613 0.34127 0.36601 0.38606 0.42850 Eigenvalues --- 0.45540 0.95133 0.95961 Eigenvectors required to have negative eigenvalues: R9 R1 R20 R5 R10 1 0.33955 0.33741 0.25319 0.25106 0.18055 R14 R21 R6 D101 D89 1 0.18049 0.14427 0.14281 -0.13333 0.13296 RFO step: Lambda0=1.017149056D-10 Lambda=-1.09282143D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022847 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21618 0.00000 0.00000 -0.00011 -0.00011 4.21607 R2 2.58912 0.00017 0.00000 0.00034 0.00034 2.58946 R3 2.01276 0.00000 0.00000 -0.00001 -0.00001 2.01275 R4 5.24361 -0.00001 0.00000 -0.00049 -0.00049 5.24311 R5 4.93750 0.00002 0.00000 0.00021 0.00021 4.93771 R6 5.25940 -0.00001 0.00000 -0.00019 -0.00019 5.25921 R7 5.22790 -0.00002 0.00000 0.00082 0.00082 5.22871 R8 2.79818 0.00003 0.00000 0.00009 0.00009 2.79827 R9 4.21603 0.00000 0.00000 0.00017 0.00017 4.21621 R10 4.65142 -0.00001 0.00000 -0.00072 -0.00072 4.65070 R11 2.59039 0.00002 0.00000 0.00002 0.00002 2.59041 R12 2.02968 -0.00004 0.00000 -0.00013 -0.00013 2.02955 R13 2.86780 0.00004 0.00000 0.00011 0.00011 2.86790 R14 4.65127 -0.00001 0.00000 -0.00088 -0.00088 4.65039 R15 2.59039 0.00002 0.00000 0.00004 0.00004 2.59043 R16 2.02969 -0.00004 0.00000 -0.00013 -0.00013 2.02956 R17 2.86780 0.00004 0.00000 0.00012 0.00012 2.86792 R18 2.01276 0.00000 0.00000 -0.00001 -0.00001 2.01275 R19 5.24370 -0.00001 0.00000 -0.00040 -0.00040 5.24329 R20 4.93717 0.00003 0.00000 0.00056 0.00056 4.93773 R21 5.25947 -0.00001 0.00000 -0.00006 -0.00006 5.25940 R22 5.22860 -0.00002 0.00000 0.00087 0.00087 5.22947 R23 2.79817 0.00004 0.00000 0.00010 0.00010 2.79827 R24 5.14283 -0.00002 0.00000 -0.00099 -0.00099 5.14184 R25 5.14284 -0.00002 0.00000 -0.00092 -0.00092 5.14192 R26 2.02614 0.00000 0.00000 -0.00001 -0.00001 2.02612 R27 2.63805 0.00020 0.00000 0.00047 0.00047 2.63853 R28 2.02613 0.00001 0.00000 -0.00001 -0.00001 2.02613 R29 2.04417 -0.00001 0.00000 -0.00012 -0.00012 2.04404 R30 2.05040 -0.00003 0.00000 -0.00012 -0.00012 2.05028 R31 2.94769 0.00015 0.00000 0.00061 0.00061 2.94830 R32 2.04416 -0.00001 0.00000 -0.00011 -0.00011 2.04405 R33 2.05040 -0.00003 0.00000 -0.00012 -0.00012 2.05028 R34 2.25210 -0.00003 0.00000 -0.00005 -0.00005 2.25205 R35 2.63438 0.00005 0.00000 0.00006 0.00006 2.63444 R36 2.63436 0.00005 0.00000 0.00008 0.00008 2.63444 R37 2.25210 -0.00003 0.00000 -0.00004 -0.00004 2.25206 A1 1.87809 0.00001 0.00000 0.00012 0.00012 1.87821 A2 0.86580 0.00000 0.00000 -0.00013 -0.00013 0.86567 A3 1.64756 0.00000 0.00000 0.00012 0.00012 1.64769 A4 2.21584 -0.00001 0.00000 0.00002 0.00002 2.21586 A5 1.57555 0.00000 0.00000 0.00001 0.00001 1.57555 A6 2.29644 0.00000 0.00000 0.00006 0.00006 2.29650 A7 1.60481 0.00000 0.00000 0.00004 0.00004 1.60485 A8 1.74623 0.00001 0.00000 0.00021 0.00021 1.74643 A9 1.88795 -0.00001 0.00000 -0.00004 -0.00004 1.88790 A10 2.06850 0.00000 0.00000 -0.00034 -0.00034 2.06816 A11 1.31696 0.00000 0.00000 -0.00033 -0.00033 1.31663 A12 0.94453 -0.00001 0.00000 -0.00042 -0.00042 0.94412 A13 2.10256 0.00001 0.00000 0.00013 0.00013 2.10268 A14 0.80424 0.00000 0.00000 0.00005 0.00005 0.80429 A15 0.93478 0.00001 0.00000 0.00004 0.00004 0.93482 A16 1.30619 0.00000 0.00000 -0.00006 -0.00006 1.30613 A17 1.35184 0.00000 0.00000 0.00014 0.00014 1.35198 A18 0.84473 0.00000 0.00000 0.00002 0.00002 0.84475 A19 0.96543 -0.00001 0.00000 -0.00018 -0.00018 0.96524 A20 1.48101 0.00000 0.00000 0.00013 0.00013 1.48114 A21 2.22070 0.00001 0.00000 0.00017 0.00017 2.22087 A22 2.44639 0.00000 0.00000 -0.00006 -0.00006 2.44633 A23 2.15456 -0.00001 0.00000 -0.00020 -0.00020 2.15436 A24 1.44790 0.00003 0.00000 0.00025 0.00025 1.44815 A25 2.08005 0.00001 0.00000 0.00013 0.00013 2.08018 A26 2.09672 -0.00003 0.00000 -0.00016 -0.00016 2.09656 A27 2.03520 0.00002 0.00000 0.00008 0.00008 2.03528 A28 2.15445 -0.00001 0.00000 -0.00011 -0.00011 2.15435 A29 1.44787 0.00003 0.00000 0.00020 0.00020 1.44807 A30 2.08004 0.00001 0.00000 0.00013 0.00013 2.08017 A31 2.09680 -0.00003 0.00000 -0.00018 -0.00018 2.09661 A32 2.03516 0.00002 0.00000 0.00007 0.00007 2.03524 A33 1.87807 0.00002 0.00000 0.00011 0.00011 1.87818 A34 2.21583 -0.00001 0.00000 0.00002 0.00002 2.21585 A35 1.57538 0.00000 0.00000 0.00002 0.00002 1.57540 A36 2.29645 0.00000 0.00000 0.00001 0.00001 2.29646 A37 1.60497 0.00000 0.00000 0.00001 0.00001 1.60499 A38 1.74656 0.00001 0.00000 0.00019 0.00019 1.74675 A39 1.88794 -0.00001 0.00000 -0.00002 -0.00002 1.88792 A40 0.86572 0.00000 0.00000 -0.00016 -0.00016 0.86556 A41 1.64741 -0.00001 0.00000 0.00009 0.00009 1.64750 A42 2.06865 0.00000 0.00000 -0.00040 -0.00040 2.06825 A43 1.31720 0.00000 0.00000 -0.00036 -0.00036 1.31684 A44 0.94446 -0.00001 0.00000 -0.00044 -0.00044 0.94403 A45 2.10257 0.00001 0.00000 0.00015 0.00015 2.10272 A46 0.80425 0.00000 0.00000 0.00001 0.00001 0.80427 A47 0.93474 0.00001 0.00000 0.00002 0.00002 0.93476 A48 1.30610 0.00000 0.00000 -0.00009 -0.00009 1.30601 A49 1.35184 -0.00001 0.00000 0.00010 0.00010 1.35194 A50 0.84475 0.00000 0.00000 -0.00002 -0.00002 0.84474 A51 0.96535 -0.00001 0.00000 -0.00023 -0.00023 0.96512 A52 1.48073 0.00000 0.00000 0.00013 0.00013 1.48085 A53 2.22054 0.00000 0.00000 0.00012 0.00012 2.22067 A54 2.44602 0.00000 0.00000 -0.00010 -0.00010 2.44592 A55 2.09502 -0.00001 0.00000 -0.00022 -0.00022 2.09480 A56 2.07469 0.00001 0.00000 0.00018 0.00018 2.07487 A57 2.01570 0.00001 0.00000 0.00037 0.00037 2.01607 A58 1.56618 0.00000 0.00000 -0.00005 -0.00005 1.56613 A59 2.08548 0.00000 0.00000 0.00018 0.00018 2.08566 A60 1.56608 0.00000 0.00000 0.00003 0.00003 1.56611 A61 2.01572 0.00001 0.00000 0.00035 0.00035 2.01607 A62 2.07471 0.00001 0.00000 0.00017 0.00017 2.07488 A63 2.09500 -0.00001 0.00000 -0.00022 -0.00022 2.09478 A64 2.08547 0.00000 0.00000 0.00019 0.00019 2.08567 A65 2.76855 -0.00001 0.00000 -0.00028 -0.00028 2.76827 A66 1.53679 0.00000 0.00000 0.00001 0.00001 1.53680 A67 1.93139 -0.00003 0.00000 -0.00004 -0.00004 1.93134 A68 1.86521 -0.00002 0.00000 -0.00060 -0.00060 1.86460 A69 1.96291 0.00002 0.00000 0.00012 0.00012 1.96303 A70 0.98752 -0.00001 0.00000 0.00042 0.00042 0.98793 A71 2.60597 0.00000 0.00000 0.00047 0.00047 2.60644 A72 1.77279 0.00000 0.00000 0.00004 0.00004 1.77283 A73 1.86262 0.00000 0.00000 0.00031 0.00031 1.86294 A74 1.93811 0.00003 0.00000 0.00055 0.00055 1.93867 A75 1.89905 0.00000 0.00000 -0.00039 -0.00039 1.89866 A76 1.96294 0.00002 0.00000 0.00010 0.00010 1.96304 A77 1.93143 -0.00004 0.00000 -0.00007 -0.00007 1.93137 A78 1.86513 -0.00001 0.00000 -0.00057 -0.00057 1.86456 A79 1.53661 0.00000 0.00000 -0.00006 -0.00006 1.53655 A80 2.76852 0.00000 0.00000 -0.00018 -0.00018 2.76833 A81 1.77242 0.00000 0.00000 -0.00001 -0.00001 1.77241 A82 0.98777 -0.00001 0.00000 0.00039 0.00039 0.98816 A83 2.60632 0.00000 0.00000 0.00053 0.00053 2.60686 A84 1.93810 0.00003 0.00000 0.00057 0.00057 1.93867 A85 1.89908 0.00000 0.00000 -0.00040 -0.00040 1.89868 A86 1.86260 0.00000 0.00000 0.00032 0.00032 1.86293 A87 2.29233 0.00003 0.00000 0.00009 0.00009 2.29242 A88 1.85222 -0.00001 0.00000 0.00003 0.00003 1.85225 A89 2.13859 -0.00002 0.00000 -0.00012 -0.00012 2.13847 A90 1.93215 0.00004 0.00000 0.00008 0.00008 1.93222 A91 1.85223 -0.00002 0.00000 0.00002 0.00002 1.85225 A92 2.29230 0.00004 0.00000 0.00012 0.00012 2.29243 A93 2.13860 -0.00002 0.00000 -0.00014 -0.00014 2.13846 D1 -0.00024 0.00000 0.00000 0.00003 0.00003 -0.00021 D2 1.79648 0.00000 0.00000 -0.00051 -0.00051 1.79598 D3 -0.41915 0.00000 0.00000 0.00001 0.00001 -0.41914 D4 -0.02467 0.00000 0.00000 0.00006 0.00006 -0.02461 D5 0.51535 0.00001 0.00000 0.00003 0.00003 0.51538 D6 0.88355 0.00000 0.00000 -0.00009 -0.00009 0.88346 D7 -1.76084 0.00000 0.00000 -0.00010 -0.00010 -1.76094 D8 -1.79679 0.00000 0.00000 0.00050 0.00050 -1.79629 D9 -0.00006 0.00000 0.00000 -0.00004 -0.00004 -0.00011 D10 -2.21569 0.00000 0.00000 0.00047 0.00047 -2.21522 D11 -1.82122 0.00000 0.00000 0.00053 0.00053 -1.82069 D12 -1.28120 0.00001 0.00000 0.00050 0.00050 -1.28070 D13 -0.91300 0.00000 0.00000 0.00038 0.00038 -0.91262 D14 2.72580 0.00001 0.00000 0.00036 0.00036 2.72616 D15 0.41880 0.00000 0.00000 0.00005 0.00005 0.41885 D16 2.21552 0.00000 0.00000 -0.00049 -0.00049 2.21503 D17 -0.00011 0.00000 0.00000 0.00003 0.00003 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0.00000 0.00000 0.00019 0.00019 -0.08713 D74 0.30748 0.00000 0.00000 -0.00019 -0.00019 0.30730 D75 -2.84514 0.00000 0.00000 -0.00006 -0.00006 -2.84520 D76 -1.71505 0.00000 0.00000 0.00013 0.00013 -1.71493 D77 1.41551 0.00001 0.00000 0.00025 0.00025 1.41576 D78 -0.91055 -0.00001 0.00000 0.00016 0.00016 -0.91039 D79 2.22001 0.00000 0.00000 0.00029 0.00029 2.22030 D80 -1.34823 -0.00001 0.00000 0.00018 0.00018 -1.34805 D81 1.78233 0.00000 0.00000 0.00030 0.00030 1.78264 D82 -0.89895 0.00000 0.00000 0.00035 0.00035 -0.89860 D83 2.23161 0.00000 0.00000 0.00047 0.00047 2.23209 D84 -1.71103 -0.00004 0.00000 -0.00086 -0.00086 -1.71189 D85 1.17735 -0.00003 0.00000 -0.00021 -0.00021 1.17714 D86 0.06171 -0.00001 0.00000 -0.00055 -0.00055 0.06117 D87 2.95008 0.00001 0.00000 0.00011 0.00011 2.95019 D88 2.79363 0.00000 0.00000 -0.00039 -0.00039 2.79324 D89 -0.60118 0.00002 0.00000 0.00026 0.00026 -0.60092 D90 0.56592 -0.00002 0.00000 -0.00030 -0.00030 0.56562 D91 2.74478 0.00001 0.00000 0.00048 0.00048 2.74526 D92 -1.51691 -0.00002 0.00000 0.00050 0.00050 -1.51640 D93 -2.97518 -0.00001 0.00000 -0.00013 -0.00013 -2.97531 D94 -0.79632 0.00002 0.00000 0.00064 0.00064 -0.79568 D95 1.22518 -0.00001 0.00000 0.00067 0.00067 1.22585 D96 -2.01368 0.00001 0.00000 0.00001 0.00001 -2.01367 D97 -1.17744 0.00003 0.00000 0.00015 0.00015 -1.17729 D98 1.71092 0.00004 0.00000 0.00080 0.00080 1.71172 D99 -2.95005 -0.00001 0.00000 -0.00016 -0.00016 -2.95021 D100 -0.06169 0.00001 0.00000 0.00049 0.00049 -0.06120 D101 0.60114 -0.00002 0.00000 -0.00024 -0.00024 0.60089 D102 -2.79369 0.00000 0.00000 0.00041 0.00041 -2.79328 D103 -2.74424 -0.00001 0.00000 -0.00055 -0.00055 -2.74479 D104 1.51741 0.00002 0.00000 -0.00056 -0.00056 1.51685 D105 -0.56541 0.00002 0.00000 0.00023 0.00023 -0.56518 D106 0.79678 -0.00002 0.00000 -0.00065 -0.00065 0.79613 D107 -1.22476 0.00001 0.00000 -0.00066 -0.00066 -1.22542 D108 2.97560 0.00001 0.00000 0.00013 0.00013 2.97574 D109 -0.52866 -0.00001 0.00000 -0.00010 -0.00010 -0.52876 D110 -2.14476 -0.00001 0.00000 -0.00034 -0.00034 -2.14511 D111 0.00021 0.00000 0.00000 -0.00005 -0.00005 0.00016 D112 1.81056 0.00000 0.00000 -0.00018 -0.00018 1.81038 D113 -2.32765 0.00001 0.00000 0.00012 0.00012 -2.32753 D114 1.40740 -0.00001 0.00000 -0.00030 -0.00030 1.40710 D115 -2.73081 0.00000 0.00000 -0.00001 -0.00001 -2.73082 D116 2.52852 0.00000 0.00000 -0.00035 -0.00035 2.52818 D117 -1.60969 0.00000 0.00000 -0.00005 -0.00005 -1.60974 D118 2.38671 -0.00002 0.00000 -0.00054 -0.00054 2.38617 D119 -1.75150 -0.00001 0.00000 -0.00024 -0.00024 -1.75174 D120 -0.24986 -0.00001 0.00000 -0.00038 -0.00038 -0.25024 D121 1.89512 -0.00001 0.00000 -0.00009 -0.00009 1.89503 D122 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00026 D123 -2.49403 0.00002 0.00000 0.00257 0.00257 -2.49147 D124 1.55152 0.00001 0.00000 0.00000 0.00000 1.55153 D125 -0.94279 0.00002 0.00000 0.00258 0.00258 -0.94020 D126 2.60164 0.00000 0.00000 0.00001 0.00001 2.60165 D127 0.10733 0.00001 0.00000 0.00259 0.00259 0.10992 D128 2.00217 -0.00001 0.00000 0.00002 0.00002 2.00218 D129 -0.49214 0.00001 0.00000 0.00260 0.00260 -0.48955 D130 0.08741 0.00000 0.00000 -0.00030 -0.00030 0.08712 D131 -3.06563 0.00001 0.00000 0.00032 0.00032 -3.06531 D132 -1.83505 -0.00002 0.00000 -0.00044 -0.00044 -1.83549 D133 1.29510 0.00000 0.00000 0.00017 0.00017 1.29527 D134 2.84524 -0.00001 0.00000 0.00004 0.00004 2.84528 D135 -0.30780 0.00001 0.00000 0.00066 0.00066 -0.30714 D136 -1.41523 -0.00001 0.00000 -0.00036 -0.00036 -1.41559 D137 1.71491 0.00001 0.00000 0.00026 0.00026 1.71517 D138 -2.21982 -0.00001 0.00000 -0.00035 -0.00035 -2.22017 D139 0.91033 0.00001 0.00000 0.00026 0.00026 0.91059 D140 -1.78237 0.00000 0.00000 -0.00037 -0.00037 -1.78273 D141 1.34778 0.00002 0.00000 0.00025 0.00025 1.34803 D142 -2.23168 -0.00001 0.00000 -0.00050 -0.00050 -2.23218 D143 0.89846 0.00001 0.00000 0.00011 0.00011 0.89858 D144 -0.80492 0.00000 0.00000 -0.00010 -0.00010 -0.80501 D145 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00009 D146 -2.88985 -0.00001 0.00000 -0.00059 -0.00059 -2.89044 D147 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00008 D148 0.80473 0.00000 0.00000 0.00012 0.00012 0.80485 D149 -2.08504 -0.00001 0.00000 -0.00047 -0.00047 -2.08551 D150 2.08486 0.00002 0.00000 0.00049 0.00049 2.08536 D151 2.88970 0.00001 0.00000 0.00059 0.00059 2.89028 D152 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D153 0.84420 0.00000 0.00000 0.00002 0.00002 0.84422 D154 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D155 -0.31110 0.00000 0.00000 0.00001 0.00001 -0.31108 D156 -1.33100 0.00001 0.00000 -0.00041 -0.00041 -1.33140 D157 2.90713 -0.00001 0.00000 -0.00089 -0.00089 2.90624 D158 -0.00034 0.00000 0.00000 0.00004 0.00004 -0.00029 D159 -0.84468 0.00000 0.00000 0.00003 0.00003 -0.84465 D160 -1.15563 0.00000 0.00000 0.00003 0.00003 -1.15560 D161 -2.17553 0.00001 0.00000 -0.00039 -0.00039 -2.17592 D162 2.06259 -0.00001 0.00000 -0.00087 -0.00087 2.06172 D163 1.15504 0.00000 0.00000 0.00004 0.00004 1.15507 D164 0.31070 0.00000 0.00000 0.00002 0.00002 0.31072 D165 -0.00026 0.00000 0.00000 0.00003 0.00003 -0.00023 D166 -1.02016 0.00001 0.00000 -0.00039 -0.00039 -1.02055 D167 -3.06522 0.00000 0.00000 -0.00087 -0.00087 -3.06609 D168 2.17479 -0.00001 0.00000 0.00050 0.00050 2.17529 D169 1.33045 -0.00001 0.00000 0.00048 0.00048 1.33093 D170 1.01949 -0.00001 0.00000 0.00049 0.00049 1.01998 D171 -0.00041 0.00000 0.00000 0.00007 0.00007 -0.00034 D172 -2.04547 -0.00001 0.00000 -0.00041 -0.00041 -2.04588 D173 -2.06332 0.00001 0.00000 0.00097 0.00097 -2.06235 D174 -2.90766 0.00001 0.00000 0.00095 0.00095 -2.90671 D175 3.06457 0.00001 0.00000 0.00096 0.00096 3.06552 D176 2.04467 0.00002 0.00000 0.00054 0.00054 2.04521 D177 -0.00039 0.00000 0.00000 0.00006 0.00006 -0.00034 D178 0.14632 0.00000 0.00000 -0.00038 -0.00038 0.14595 D179 -3.00509 0.00001 0.00000 -0.00026 -0.00026 -3.00536 D180 -0.14636 0.00000 0.00000 0.00042 0.00042 -0.14594 D181 3.00543 -0.00001 0.00000 -0.00013 -0.00013 3.00530 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001359 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-5.463105D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2311 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3701 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0651 -DE/DX = 0.0 ! ! R4 R(1,9) 2.7748 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6128 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7832 -DE/DX = 0.0 ! ! R7 R(1,14) 2.7665 -DE/DX = 0.0 ! ! R8 R(1,19) 1.4807 -DE/DX = 0.0 ! ! R9 R(2,4) 2.231 -DE/DX = 0.0 ! ! R10 R(2,6) 2.4614 -DE/DX = 0.0 ! ! R11 R(2,7) 1.3708 -DE/DX = 0.0 ! ! R12 R(2,12) 1.0741 -DE/DX = 0.0 ! ! R13 R(2,16) 1.5176 -DE/DX = 0.0 ! ! R14 R(3,5) 2.4613 -DE/DX = 0.0 ! ! R15 R(3,9) 1.3708 -DE/DX = 0.0 ! ! R16 R(3,11) 1.0741 -DE/DX = 0.0 ! ! R17 R(3,13) 1.5176 -DE/DX = 0.0 ! ! R18 R(4,6) 1.0651 -DE/DX = 0.0 ! ! R19 R(4,7) 2.7748 -DE/DX = 0.0 ! ! R20 R(4,12) 2.6126 -DE/DX = 0.0 ! ! R21 R(4,16) 2.7832 -DE/DX = 0.0 ! ! R22 R(4,17) 2.7669 -DE/DX = 0.0 ! ! R23 R(4,22) 1.4807 -DE/DX = 0.0 ! ! R24 R(5,13) 2.7215 -DE/DX = 0.0 ! ! R25 R(6,16) 2.7215 -DE/DX = 0.0 ! ! R26 R(7,8) 1.0722 -DE/DX = 0.0 ! ! R27 R(7,9) 1.396 -DE/DX = 0.0002 ! ! R28 R(9,10) 1.0722 -DE/DX = 0.0 ! ! R29 R(13,14) 1.0817 -DE/DX = 0.0 ! ! R30 R(13,15) 1.085 -DE/DX = 0.0 ! ! R31 R(13,16) 1.5599 -DE/DX = 0.0002 ! ! R32 R(16,17) 1.0817 -DE/DX = 0.0 ! ! R33 R(16,18) 1.085 -DE/DX = 0.0 ! ! R34 R(19,20) 1.1918 -DE/DX = 0.0 ! ! R35 R(19,21) 1.3941 -DE/DX = 0.0001 ! ! R36 R(21,22) 1.394 -DE/DX = 0.0001 ! ! R37 R(22,23) 1.1918 -DE/DX = 0.0 ! ! A1 A(3,1,4) 107.6064 -DE/DX = 0.0 ! ! A2 A(3,1,14) 49.6067 -DE/DX = 0.0 ! ! A3 A(3,1,19) 94.3984 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.9582 -DE/DX = 0.0 ! ! A5 A(4,1,9) 90.2722 -DE/DX = 0.0 ! ! A6 A(4,1,11) 131.5763 -DE/DX = 0.0 ! ! A7 A(4,1,13) 91.9488 -DE/DX = 0.0 ! ! A8 A(4,1,14) 100.0513 -DE/DX = 0.0 ! ! A9 A(4,1,19) 108.1713 -DE/DX = 0.0 ! ! A10 A(5,1,9) 118.5162 -DE/DX = 0.0 ! ! A11 A(5,1,11) 75.456 -DE/DX = 0.0 ! ! A12 A(5,1,14) 54.1179 -DE/DX = 0.0 ! ! A13 A(5,1,19) 120.4677 -DE/DX = 0.0 ! ! A14 A(9,1,11) 46.0794 -DE/DX = 0.0 ! ! A15 A(9,1,13) 53.5589 -DE/DX = 0.0 ! ! A16 A(9,1,14) 74.8389 -DE/DX = 0.0 ! ! A17 A(9,1,19) 77.4546 -DE/DX = 0.0 ! ! A18 A(11,1,13) 48.3993 -DE/DX = 0.0 ! ! A19 A(11,1,14) 55.3149 -DE/DX = 0.0 ! ! A20 A(11,1,19) 84.8557 -DE/DX = 0.0 ! ! A21 A(13,1,19) 127.2365 -DE/DX = 0.0 ! ! A22 A(14,1,19) 140.1676 -DE/DX = 0.0 ! ! A23 A(6,2,7) 123.4471 -DE/DX = 0.0 ! ! A24 A(6,2,12) 82.9585 -DE/DX = 0.0 ! ! A25 A(7,2,12) 119.1781 -DE/DX = 0.0 ! ! A26 A(7,2,16) 120.1331 -DE/DX = 0.0 ! ! A27 A(12,2,16) 116.6084 -DE/DX = 0.0 ! ! A28 A(5,3,9) 123.4411 -DE/DX = 0.0 ! ! A29 A(5,3,11) 82.9569 -DE/DX = 0.0 ! ! A30 A(9,3,11) 119.1775 -DE/DX = 0.0 ! ! A31 A(9,3,13) 120.1376 -DE/DX = 0.0 ! ! A32 A(11,3,13) 116.6063 -DE/DX = 0.0 ! ! A33 A(1,4,2) 107.6053 -DE/DX = 0.0 ! ! A34 A(1,4,6) 126.9578 -DE/DX = 0.0 ! ! A35 A(1,4,7) 90.2625 -DE/DX = 0.0 ! ! A36 A(1,4,12) 131.5766 -DE/DX = 0.0 ! ! A37 A(1,4,16) 91.9581 -DE/DX = 0.0 ! ! A38 A(1,4,17) 100.0706 -DE/DX = 0.0 ! ! A39 A(1,4,22) 108.1709 -DE/DX = 0.0 ! ! A40 A(2,4,17) 49.6019 -DE/DX = 0.0 ! ! A41 A(2,4,22) 94.3894 -DE/DX = 0.0 ! ! A42 A(6,4,7) 118.5249 -DE/DX = 0.0 ! ! A43 A(6,4,12) 75.4699 -DE/DX = 0.0 ! ! A44 A(6,4,17) 54.1136 -DE/DX = 0.0 ! ! A45 A(6,4,22) 120.4686 -DE/DX = 0.0 ! ! A46 A(7,4,12) 46.0803 -DE/DX = 0.0 ! ! A47 A(7,4,16) 53.5567 -DE/DX = 0.0 ! ! A48 A(7,4,17) 74.8338 -DE/DX = 0.0 ! ! A49 A(7,4,22) 77.455 -DE/DX = 0.0 ! ! A50 A(12,4,16) 48.4007 -DE/DX = 0.0 ! ! A51 A(12,4,17) 55.3106 -DE/DX = 0.0 ! ! A52 A(12,4,22) 84.8393 -DE/DX = 0.0 ! ! A53 A(16,4,22) 127.2277 -DE/DX = 0.0 ! ! A54 A(17,4,22) 140.1468 -DE/DX = 0.0 ! ! A55 A(2,7,8) 120.0358 -DE/DX = 0.0 ! ! A56 A(2,7,9) 118.871 -DE/DX = 0.0 ! ! A57 A(4,7,8) 115.491 -DE/DX = 0.0 ! ! A58 A(4,7,9) 89.7355 -DE/DX = 0.0 ! ! A59 A(8,7,9) 119.4889 -DE/DX = 0.0 ! ! A60 A(1,9,7) 89.7299 -DE/DX = 0.0 ! ! A61 A(1,9,10) 115.4922 -DE/DX = 0.0 ! ! A62 A(3,9,7) 118.8723 -DE/DX = 0.0 ! ! A63 A(3,9,10) 120.0345 -DE/DX = 0.0 ! ! A64 A(7,9,10) 119.4889 -DE/DX = 0.0 ! ! A65 A(1,13,15) 158.626 -DE/DX = 0.0 ! ! A66 A(1,13,16) 88.0519 -DE/DX = 0.0 ! ! A67 A(3,13,14) 110.6603 -DE/DX = 0.0 ! ! A68 A(3,13,15) 106.8684 -DE/DX = 0.0 ! ! A69 A(3,13,16) 112.4665 -DE/DX = 0.0 ! ! A70 A(5,13,14) 56.5807 -DE/DX = 0.0 ! ! A71 A(5,13,15) 149.3112 -DE/DX = 0.0 ! ! A72 A(5,13,16) 101.5733 -DE/DX = 0.0 ! ! A73 A(14,13,15) 106.7203 -DE/DX = 0.0 ! ! A74 A(14,13,16) 111.0457 -DE/DX = 0.0 ! ! A75 A(15,13,16) 108.8075 -DE/DX = 0.0 ! ! A76 A(2,16,13) 112.4682 -DE/DX = 0.0 ! ! A77 A(2,16,17) 110.6629 -DE/DX = 0.0 ! ! A78 A(2,16,18) 106.8641 -DE/DX = 0.0 ! ! A79 A(4,16,13) 88.0412 -DE/DX = 0.0 ! ! A80 A(4,16,18) 158.6243 -DE/DX = 0.0 ! ! A81 A(6,16,13) 101.5524 -DE/DX = 0.0 ! ! A82 A(6,16,17) 56.595 -DE/DX = 0.0 ! ! A83 A(6,16,18) 149.3313 -DE/DX = 0.0 ! ! A84 A(13,16,17) 111.0449 -DE/DX = 0.0 ! ! A85 A(13,16,18) 108.8091 -DE/DX = 0.0 ! ! A86 A(17,16,18) 106.7193 -DE/DX = 0.0 ! ! A87 A(1,19,20) 131.3407 -DE/DX = 0.0 ! ! A88 A(1,19,21) 106.1243 -DE/DX = 0.0 ! ! A89 A(20,19,21) 122.532 -DE/DX = 0.0 ! ! A90 A(19,21,22) 110.7039 -DE/DX = 0.0 ! ! A91 A(4,22,21) 106.1248 -DE/DX = 0.0 ! ! A92 A(4,22,23) 131.3392 -DE/DX = 0.0 ! ! A93 A(21,22,23) 122.5329 -DE/DX = 0.0 ! ! D1 D(3,1,4,2) -0.014 -DE/DX = 0.0 ! ! D2 D(3,1,4,6) 102.9309 -DE/DX = 0.0 ! ! D3 D(3,1,4,7) -24.0154 -DE/DX = 0.0 ! ! D4 D(3,1,4,12) -1.4137 -DE/DX = 0.0 ! ! D5 D(3,1,4,16) 29.5273 -DE/DX = 0.0 ! ! D6 D(3,1,4,17) 50.6234 -DE/DX = 0.0 ! ! D7 D(3,1,4,22) -100.8886 -DE/DX = 0.0 ! ! D8 D(5,1,4,2) -102.9485 -DE/DX = 0.0 ! ! D9 D(5,1,4,6) -0.0036 -DE/DX = 0.0 ! ! D10 D(5,1,4,7) -126.9499 -DE/DX = 0.0 ! ! D11 D(5,1,4,12) -104.3482 -DE/DX = 0.0 ! ! D12 D(5,1,4,16) -73.4072 -DE/DX = 0.0 ! ! D13 D(5,1,4,17) -52.3111 -DE/DX = 0.0 ! ! D14 D(5,1,4,22) 156.1768 -DE/DX = 0.0 ! ! D15 D(9,1,4,2) 23.9953 -DE/DX = 0.0 ! ! D16 D(9,1,4,6) 126.9402 -DE/DX = 0.0 ! ! D17 D(9,1,4,7) -0.0061 -DE/DX = 0.0 ! ! D18 D(9,1,4,12) 22.5956 -DE/DX = 0.0 ! ! D19 D(9,1,4,16) 53.5366 -DE/DX = 0.0 ! ! D20 D(9,1,4,17) 74.6327 -DE/DX = 0.0 ! ! D21 D(9,1,4,22) -76.8794 -DE/DX = 0.0 ! ! D22 D(11,1,4,2) 1.3729 -DE/DX = 0.0 ! ! D23 D(11,1,4,6) 104.3179 -DE/DX = 0.0 ! ! D24 D(11,1,4,7) -22.6285 -DE/DX = 0.0 ! ! D25 D(11,1,4,12) -0.0267 -DE/DX = 0.0 ! ! D26 D(11,1,4,16) 30.9142 -DE/DX = 0.0 ! ! D27 D(11,1,4,17) 52.0104 -DE/DX = 0.0 ! ! D28 D(11,1,4,22) -99.5017 -DE/DX = 0.0 ! ! D29 D(13,1,4,2) -29.5502 -DE/DX = 0.0 ! ! D30 D(13,1,4,6) 73.3947 -DE/DX = 0.0 ! ! D31 D(13,1,4,7) -53.5516 -DE/DX = 0.0 ! ! D32 D(13,1,4,12) -30.9499 -DE/DX = 0.0 ! ! D33 D(13,1,4,16) -0.0089 -DE/DX = 0.0 ! ! D34 D(13,1,4,17) 21.0872 -DE/DX = 0.0 ! ! D35 D(13,1,4,22) -130.4248 -DE/DX = 0.0 ! ! D36 D(14,1,4,2) -50.6514 -DE/DX = 0.0 ! ! D37 D(14,1,4,6) 52.2936 -DE/DX = 0.0 ! ! D38 D(14,1,4,7) -74.6528 -DE/DX = 0.0 ! ! D39 D(14,1,4,12) -52.0511 -DE/DX = 0.0 ! ! D40 D(14,1,4,16) -21.1101 -DE/DX = 0.0 ! ! D41 D(14,1,4,17) -0.014 -DE/DX = 0.0 ! ! D42 D(14,1,4,22) -151.526 -DE/DX = 0.0 ! ! D43 D(19,1,4,2) 100.8713 -DE/DX = 0.0 ! ! D44 D(19,1,4,6) -156.1837 -DE/DX = 0.0 ! ! D45 D(19,1,4,7) 76.8699 -DE/DX = 0.0 ! ! D46 D(19,1,4,12) 99.4717 -DE/DX = 0.0 ! ! D47 D(19,1,4,16) 130.4126 -DE/DX = 0.0 ! ! D48 D(19,1,4,17) 151.5088 -DE/DX = 0.0 ! ! D49 D(19,1,4,22) -0.0033 -DE/DX = 0.0 ! ! D50 D(4,1,9,7) 0.0122 -DE/DX = 0.0 ! ! D51 D(4,1,9,10) 122.9075 -DE/DX = 0.0 ! ! D52 D(5,1,9,7) 133.392 -DE/DX = 0.0 ! ! D53 D(5,1,9,10) -103.7127 -DE/DX = 0.0 ! ! D54 D(11,1,9,7) 156.4663 -DE/DX = 0.0 ! ! D55 D(11,1,9,10) -80.6384 -DE/DX = 0.0 ! ! D56 D(13,1,9,7) 92.2339 -DE/DX = 0.0 ! ! D57 D(13,1,9,10) -144.8708 -DE/DX = 0.0 ! ! D58 D(14,1,9,7) 100.3551 -DE/DX = 0.0 ! ! D59 D(14,1,9,10) -136.7496 -DE/DX = 0.0 ! ! D60 D(19,1,9,7) -108.556 -DE/DX = 0.0 ! ! D61 D(19,1,9,10) 14.3393 -DE/DX = 0.0 ! ! D62 D(4,1,13,15) 142.9726 -DE/DX = 0.0 ! ! D63 D(4,1,13,16) 0.0159 -DE/DX = 0.0 ! ! D64 D(9,1,13,15) 54.0737 -DE/DX = 0.0 ! ! D65 D(9,1,13,16) -88.8831 -DE/DX = 0.0 ! ! D66 D(11,1,13,15) -6.0913 -DE/DX = 0.0 ! ! D67 D(11,1,13,16) -149.048 -DE/DX = 0.0 ! ! D68 D(19,1,13,15) 28.2767 -DE/DX = 0.0 ! ! D69 D(19,1,13,16) -114.68 -DE/DX = 0.0 ! ! D70 D(3,1,19,20) -74.2171 -DE/DX = 0.0 ! ! D71 D(3,1,19,21) 105.1508 -DE/DX = 0.0 ! ! D72 D(4,1,19,20) 175.6292 -DE/DX = 0.0 ! ! D73 D(4,1,19,21) -5.003 -DE/DX = 0.0 ! ! D74 D(5,1,19,20) 17.6175 -DE/DX = 0.0 ! ! D75 D(5,1,19,21) -163.0146 -DE/DX = 0.0 ! ! D76 D(9,1,19,20) -98.2652 -DE/DX = 0.0 ! ! D77 D(9,1,19,21) 81.1026 -DE/DX = 0.0 ! ! D78 D(11,1,19,20) -52.1705 -DE/DX = 0.0 ! ! D79 D(11,1,19,21) 127.1974 -DE/DX = 0.0 ! ! D80 D(13,1,19,20) -77.2477 -DE/DX = 0.0 ! ! D81 D(13,1,19,21) 102.1202 -DE/DX = 0.0 ! ! D82 D(14,1,19,20) -51.5058 -DE/DX = 0.0 ! ! D83 D(14,1,19,21) 127.8621 -DE/DX = 0.0 ! ! D84 D(6,2,7,8) -98.0346 -DE/DX = 0.0 ! ! D85 D(6,2,7,9) 67.457 -DE/DX = 0.0 ! ! D86 D(12,2,7,8) 3.5358 -DE/DX = 0.0 ! ! D87 D(12,2,7,9) 169.0274 -DE/DX = 0.0 ! ! D88 D(16,2,7,8) 160.0632 -DE/DX = 0.0 ! ! D89 D(16,2,7,9) -34.4451 -DE/DX = 0.0 ! ! D90 D(7,2,16,13) 32.4247 -DE/DX = 0.0 ! ! D91 D(7,2,16,17) 157.2642 -DE/DX = 0.0 ! ! D92 D(7,2,16,18) -86.9123 -DE/DX = 0.0 ! ! D93 D(12,2,16,13) -170.4652 -DE/DX = 0.0 ! ! D94 D(12,2,16,17) -45.6258 -DE/DX = 0.0 ! ! D95 D(12,2,16,18) 70.1977 -DE/DX = 0.0 ! ! D96 D(13,3,5,1) -115.3752 -DE/DX = 0.0 ! ! D97 D(5,3,9,7) -67.4622 -DE/DX = 0.0 ! ! D98 D(5,3,9,10) 98.0286 -DE/DX = 0.0 ! ! D99 D(11,3,9,7) -169.0256 -DE/DX = 0.0 ! ! D100 D(11,3,9,10) -3.5348 -DE/DX = 0.0 ! ! D101 D(13,3,9,7) 34.4425 -DE/DX = 0.0 ! ! D102 D(13,3,9,10) -160.0666 -DE/DX = 0.0 ! ! D103 D(9,3,13,14) -157.2332 -DE/DX = 0.0 ! ! D104 D(9,3,13,15) 86.941 -DE/DX = 0.0 ! ! D105 D(9,3,13,16) -32.3958 -DE/DX = 0.0 ! ! D106 D(11,3,13,14) 45.6523 -DE/DX = 0.0 ! ! D107 D(11,3,13,15) -70.1735 -DE/DX = 0.0 ! ! D108 D(11,3,13,16) 170.4896 -DE/DX = 0.0 ! ! D109 D(16,4,6,2) -30.29 -DE/DX = 0.0 ! ! D110 D(1,4,7,8) -122.886 -DE/DX = 0.0 ! ! D111 D(1,4,7,9) 0.0122 -DE/DX = 0.0 ! ! D112 D(6,4,7,8) 103.7375 -DE/DX = 0.0 ! ! D113 D(6,4,7,9) -133.3643 -DE/DX = 0.0 ! ! D114 D(12,4,7,8) 80.638 -DE/DX = 0.0 ! ! D115 D(12,4,7,9) -156.4638 -DE/DX = 0.0 ! ! D116 D(16,4,7,8) 144.8736 -DE/DX = 0.0 ! ! D117 D(16,4,7,9) -92.2282 -DE/DX = 0.0 ! ! D118 D(17,4,7,8) 136.7482 -DE/DX = 0.0 ! ! D119 D(17,4,7,9) -100.3536 -DE/DX = 0.0 ! ! D120 D(22,4,7,8) -14.3159 -DE/DX = 0.0 ! ! D121 D(22,4,7,9) 108.5823 -DE/DX = 0.0 ! ! D122 D(1,4,16,13) 0.0159 -DE/DX = 0.0 ! ! D123 D(1,4,16,18) -142.8976 -DE/DX = 0.0 ! ! D124 D(7,4,16,13) 88.8958 -DE/DX = 0.0 ! ! D125 D(7,4,16,18) -54.0177 -DE/DX = 0.0 ! ! D126 D(12,4,16,13) 149.0628 -DE/DX = 0.0 ! ! D127 D(12,4,16,18) 6.1494 -DE/DX = 0.0 ! ! D128 D(22,4,16,13) 114.7157 -DE/DX = 0.0 ! ! D129 D(22,4,16,18) -28.1978 -DE/DX = 0.0 ! ! D130 D(1,4,22,21) 5.0084 -DE/DX = 0.0 ! ! D131 D(1,4,22,23) -175.6475 -DE/DX = 0.0 ! ! D132 D(2,4,22,21) -105.1406 -DE/DX = 0.0 ! ! D133 D(2,4,22,23) 74.2035 -DE/DX = 0.0 ! ! D134 D(6,4,22,21) 163.02 -DE/DX = 0.0 ! ! D135 D(6,4,22,23) -17.6359 -DE/DX = 0.0 ! ! D136 D(7,4,22,21) -81.087 -DE/DX = 0.0 ! ! D137 D(7,4,22,23) 98.2571 -DE/DX = 0.0 ! ! D138 D(12,4,22,21) -127.1863 -DE/DX = 0.0 ! ! D139 D(12,4,22,23) 52.1578 -DE/DX = 0.0 ! ! D140 D(16,4,22,21) -102.1221 -DE/DX = 0.0 ! ! D141 D(16,4,22,23) 77.222 -DE/DX = 0.0 ! ! D142 D(17,4,22,21) -127.866 -DE/DX = 0.0 ! ! D143 D(17,4,22,23) 51.4781 -DE/DX = 0.0 ! ! D144 D(2,7,9,1) -46.1184 -DE/DX = 0.0 ! ! D145 D(2,7,9,3) -0.0048 -DE/DX = 0.0 ! ! D146 D(2,7,9,10) -165.5762 -DE/DX = 0.0 ! ! D147 D(4,7,9,1) -0.006 -DE/DX = 0.0 ! ! D148 D(4,7,9,3) 46.1075 -DE/DX = 0.0 ! ! D149 D(4,7,9,10) -119.4638 -DE/DX = 0.0 ! ! D150 D(8,7,9,1) 119.454 -DE/DX = 0.0 ! ! D151 D(8,7,9,3) 165.5675 -DE/DX = 0.0 ! ! D152 D(8,7,9,10) -0.0038 -DE/DX = 0.0 ! ! D153 D(1,13,16,2) 48.3692 -DE/DX = 0.0 ! ! D154 D(1,13,16,4) -0.0078 -DE/DX = 0.0 ! ! D155 D(1,13,16,6) -17.8244 -DE/DX = 0.0 ! ! D156 D(1,13,16,17) -76.2604 -DE/DX = 0.0 ! ! D157 D(1,13,16,18) 166.5662 -DE/DX = 0.0 ! ! D158 D(3,13,16,2) -0.0193 -DE/DX = 0.0 ! ! D159 D(3,13,16,4) -48.3963 -DE/DX = 0.0 ! ! D160 D(3,13,16,6) -66.213 -DE/DX = 0.0 ! ! D161 D(3,13,16,17) -124.649 -DE/DX = 0.0 ! ! D162 D(3,13,16,18) 118.1777 -DE/DX = 0.0 ! ! D163 D(5,13,16,2) 66.1787 -DE/DX = 0.0 ! ! D164 D(5,13,16,4) 17.8017 -DE/DX = 0.0 ! ! D165 D(5,13,16,6) -0.0149 -DE/DX = 0.0 ! ! D166 D(5,13,16,17) -58.4509 -DE/DX = 0.0 ! ! D167 D(5,13,16,18) -175.6243 -DE/DX = 0.0 ! ! D168 D(14,13,16,2) 124.6062 -DE/DX = 0.0 ! ! D169 D(14,13,16,4) 76.2292 -DE/DX = 0.0 ! ! D170 D(14,13,16,6) 58.4126 -DE/DX = 0.0 ! ! D171 D(14,13,16,17) -0.0234 -DE/DX = 0.0 ! ! D172 D(14,13,16,18) -117.1968 -DE/DX = 0.0 ! ! D173 D(15,13,16,2) -118.2196 -DE/DX = 0.0 ! ! D174 D(15,13,16,4) -166.5966 -DE/DX = 0.0 ! ! D175 D(15,13,16,6) 175.5867 -DE/DX = 0.0 ! ! D176 D(15,13,16,17) 117.1507 -DE/DX = 0.0 ! ! D177 D(15,13,16,18) -0.0226 -DE/DX = 0.0 ! ! D178 D(1,19,21,22) 8.3837 -DE/DX = 0.0 ! ! D179 D(20,19,21,22) -172.1792 -DE/DX = 0.0 ! ! D180 D(19,21,22,4) -8.3857 -DE/DX = 0.0 ! ! D181 D(19,21,22,23) 172.1984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320689 0.685123 -1.083716 2 6 0 -1.280660 -1.359850 0.315395 3 6 0 -1.280933 1.359903 0.315322 4 6 0 0.320632 -0.684982 -1.083857 5 1 0 -0.081489 1.325594 -1.833721 6 1 0 -0.081648 -1.325259 -1.833972 7 6 0 -0.845418 -0.697905 1.434064 8 1 0 -0.300854 -1.225605 2.192063 9 6 0 -0.845609 0.698093 1.434037 10 1 0 -0.301240 1.225969 2.192053 11 1 0 -1.119778 2.418955 0.237523 12 1 0 -1.119261 -2.418861 0.237604 13 6 0 -2.404043 0.779826 -0.524420 14 1 0 -2.365943 1.168117 -1.533337 15 1 0 -3.334820 1.129699 -0.090229 16 6 0 -2.404041 -0.780025 -0.524155 17 1 0 -2.366351 -1.168642 -1.532956 18 1 0 -3.334638 -1.129783 -0.089480 19 6 0 1.429670 1.146769 -0.217911 20 8 0 1.841922 2.239895 0.017497 21 8 0 1.975656 -0.000149 0.356421 22 6 0 1.429622 -1.146887 -0.218212 23 8 0 1.841600 -2.240125 0.017153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.950212 0.000000 3 C 2.231105 2.719753 0.000000 4 C 1.370105 2.231029 2.950299 0.000000 5 H 1.065109 3.642571 2.461347 2.183211 0.000000 6 H 2.183207 2.461423 3.642505 1.065109 2.650853 7 C 3.100288 1.370776 2.382400 2.774845 3.918744 8 H 3.842906 2.121302 3.341790 3.377894 4.771129 9 C 2.774798 2.382386 1.370774 3.100453 3.414071 10 H 3.377865 3.341792 2.121286 3.843182 4.032998 11 H 2.612813 3.783030 1.074065 3.668140 2.561940 12 H 3.667978 1.074060 3.783019 2.612640 4.403215 13 C 2.783155 2.558417 1.517575 3.143643 2.721469 14 H 2.766484 3.314553 2.152108 3.294494 2.309493 15 H 3.814107 3.252992 2.106162 4.200320 3.696255 16 C 3.143871 1.517572 2.558395 2.783189 3.397476 17 H 3.295216 2.152135 3.314786 2.766857 3.395919 18 H 4.200453 2.106105 3.252707 3.814136 4.433310 19 C 1.480734 3.730073 2.770763 2.309792 2.219554 20 O 2.438060 4.774665 3.258114 3.475947 2.821784 21 O 2.298371 3.529032 3.529419 2.298370 3.284229 22 C 2.309781 2.770509 3.730383 1.480729 3.317602 23 O 3.475940 3.257658 4.774862 2.438039 4.454027 6 7 8 9 10 6 H 0.000000 7 C 3.414231 0.000000 8 H 4.033229 1.072184 0.000000 9 C 3.918861 1.395998 2.138218 0.000000 10 H 4.771358 2.138216 2.451574 1.072184 0.000000 11 H 4.403174 3.349896 4.215884 2.113807 2.431749 12 H 2.562037 2.113811 2.431781 3.349887 4.215901 13 C 3.397032 2.906659 3.977995 2.504188 3.464109 14 H 3.394894 3.820929 4.886010 3.367142 4.259679 15 H 4.432897 3.443941 4.467803 2.950566 3.797457 16 C 2.721472 2.504130 3.464069 2.906554 3.977884 17 H 2.309763 3.367200 4.259729 3.821048 4.886158 18 H 3.696404 2.950241 3.797165 3.443472 4.467265 19 C 3.317628 3.362717 3.798795 2.847303 2.968206 20 O 4.454030 4.226006 4.618432 3.406840 3.217123 21 O 3.284241 3.099457 3.170776 3.099731 3.171304 22 C 2.219558 2.847351 2.968192 3.363117 3.799435 23 O 2.821795 3.406778 3.217078 4.226319 4.619065 11 12 13 14 15 11 H 0.000000 12 H 4.837816 0.000000 13 C 2.217350 3.530290 0.000000 14 H 2.500693 4.190090 1.081727 0.000000 15 H 2.583798 4.196243 1.085024 1.738608 0.000000 16 C 3.530291 2.217368 1.559851 2.194346 2.168337 17 H 4.190393 2.500632 2.194332 2.336759 2.881278 18 H 4.195960 2.583912 2.168361 2.881568 2.259482 19 C 2.885405 4.406616 3.863412 4.017148 4.766230 20 O 2.975255 5.524587 4.522576 4.610848 5.295545 21 O 3.930383 3.929733 4.534977 4.877039 5.447679 22 C 4.407081 2.884873 4.301509 4.636282 5.281962 23 O 5.524975 2.974431 5.238215 5.632365 6.177585 16 17 18 19 20 16 C 0.000000 17 H 1.081723 0.000000 18 H 1.085027 1.738596 0.000000 19 C 4.301588 4.636836 5.281838 0.000000 20 O 5.238464 5.633080 6.177616 1.191760 0.000000 21 O 4.534905 4.877310 5.447396 1.394052 2.269483 22 C 3.863310 4.017268 4.766030 2.293656 3.419918 23 O 4.522208 4.610614 5.295060 3.419940 4.480020 21 22 23 21 O 0.000000 22 C 1.394045 0.000000 23 O 2.269486 1.191760 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 -0.345582 -0.685066 -1.085921 2 6 0 1.253641 1.359823 0.315743 3 6 0 1.253968 -1.359930 0.315445 4 6 0 -0.345552 0.685039 -1.085948 5 1 0 0.057726 -1.325467 -1.835379 6 1 0 0.057833 1.325386 -1.835410 7 6 0 0.816747 0.697776 1.433708 8 1 0 0.271044 1.225402 2.190939 9 6 0 0.816966 -0.698222 1.433566 10 1 0 0.271479 -1.226172 2.190726 11 1 0 1.092951 -2.418979 0.237318 12 1 0 1.092337 2.418837 0.237800 13 6 0 2.378317 -0.779762 -0.522575 14 1 0 2.341727 -1.167969 -1.531580 15 1 0 3.308453 -1.129651 -0.087028 16 6 0 2.378283 0.780090 -0.522180 17 1 0 2.342088 1.168790 -1.531004 18 1 0 3.308225 1.129830 -0.086090 19 6 0 -1.455841 -1.146806 -0.221806 20 8 0 -1.868422 -2.239959 0.012896 21 8 0 -2.002705 0.000054 0.351807 22 6 0 -1.455839 1.146850 -0.221917 23 8 0 -1.868188 2.240060 0.012925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368021 0.8950281 0.6725465 ********************************************************************** 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 -- -20.52175 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22390 -11.22311 -11.22287 -11.20309 Alpha occ. eigenvalues -- -11.20274 -11.19489 -11.19450 -1.50193 -1.43501 Alpha occ. eigenvalues -- -1.38489 -1.18292 -1.11705 -1.05025 -1.04832 Alpha occ. eigenvalues -- -0.94035 -0.88080 -0.85111 -0.83649 -0.79762 Alpha occ. eigenvalues -- -0.73425 -0.69785 -0.69367 -0.68646 -0.65459 Alpha occ. eigenvalues -- -0.65385 -0.63353 -0.61808 -0.61794 -0.60769 Alpha occ. eigenvalues -- -0.57957 -0.57139 -0.55913 -0.53472 -0.51228 Alpha occ. eigenvalues -- -0.50145 -0.48349 -0.46610 -0.45950 -0.43661 Alpha occ. eigenvalues -- -0.36235 -0.32439 Alpha virt. eigenvalues -- 0.07335 0.09470 0.18749 0.22033 0.23632 Alpha virt. eigenvalues -- 0.26852 0.27715 0.28223 0.31412 0.32322 Alpha virt. eigenvalues -- 0.32817 0.32987 0.36303 0.36589 0.36863 Alpha virt. eigenvalues -- 0.38889 0.41155 0.41331 0.42263 0.45861 Alpha virt. eigenvalues -- 0.47907 0.48365 0.56232 0.57576 0.64974 Alpha virt. eigenvalues -- 0.66599 0.68666 0.70556 0.84609 0.86105 Alpha virt. eigenvalues -- 0.87239 0.92485 0.93691 0.94049 0.96630 Alpha virt. eigenvalues -- 0.96725 0.99871 1.00618 1.02601 1.03209 Alpha virt. eigenvalues -- 1.05232 1.09009 1.09022 1.10976 1.13449 Alpha virt. eigenvalues -- 1.15754 1.16310 1.17341 1.20258 1.23275 Alpha virt. eigenvalues -- 1.27405 1.27407 1.27711 1.29201 1.30503 Alpha virt. eigenvalues -- 1.31568 1.34015 1.35602 1.36647 1.38068 Alpha virt. eigenvalues -- 1.39620 1.41425 1.45453 1.49120 1.52621 Alpha virt. eigenvalues -- 1.59552 1.62062 1.69666 1.73433 1.77566 Alpha virt. eigenvalues -- 1.83153 1.87361 1.91086 1.91429 1.94417 Alpha virt. eigenvalues -- 1.94507 1.99503 2.03814 2.04683 2.09431 Alpha virt. eigenvalues -- 2.14126 2.16332 2.42493 2.46521 2.52195 Alpha virt. eigenvalues -- 2.61807 3.24376 3.57065 3.76537 3.94621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.011164 -0.020880 0.047594 0.177468 0.388036 -0.024365 2 C -0.020880 5.483332 -0.041279 0.047578 0.000752 -0.009030 3 C 0.047594 -0.041279 5.483240 -0.020872 -0.009033 0.000752 4 C 0.177468 0.047578 -0.020872 6.011224 -0.024365 0.388040 5 H 0.388036 0.000752 -0.009033 -0.024365 0.374449 -0.000082 6 H -0.024365 -0.009030 0.000752 0.388040 -0.000082 0.374449 7 C -0.030450 0.439879 -0.108488 -0.016624 0.000050 0.000213 8 H -0.000164 -0.035662 0.002508 0.000986 0.000000 -0.000006 9 C -0.016619 -0.108494 0.439872 -0.030434 0.000212 0.000049 10 H 0.000985 0.002508 -0.035666 -0.000164 -0.000006 0.000000 11 H -0.011991 0.000055 0.395491 0.000595 -0.000102 -0.000008 12 H 0.000595 0.395482 0.000055 -0.012002 -0.000008 -0.000102 13 C -0.031817 -0.062078 0.267055 -0.005427 -0.001194 -0.000224 14 H -0.003346 0.003004 -0.046002 0.001098 0.002402 -0.000145 15 H 0.001579 0.003445 -0.051776 0.000032 0.000018 0.000008 16 C -0.005419 0.267056 -0.062083 -0.031811 -0.000224 -0.001193 17 H 0.001096 -0.045992 0.003005 -0.003340 -0.000145 0.002401 18 H 0.000031 -0.051789 0.003444 0.001579 0.000008 0.000018 19 C 0.140908 0.001848 -0.016343 -0.071586 -0.022266 0.002093 20 O -0.083335 0.000004 -0.001873 0.003750 -0.000964 -0.000002 21 O -0.106653 -0.001001 -0.000998 -0.106646 0.001388 0.001388 22 C -0.071580 -0.016362 0.001848 0.140898 0.002092 -0.022266 23 O 0.003751 -0.001876 0.000004 -0.083342 -0.000002 -0.000964 7 8 9 10 11 12 1 C -0.030450 -0.000164 -0.016619 0.000985 -0.011991 0.000595 2 C 0.439879 -0.035662 -0.108494 0.002508 0.000055 0.395482 3 C -0.108488 0.002508 0.439872 -0.035666 0.395491 0.000055 4 C -0.016624 0.000986 -0.030434 -0.000164 0.000595 -0.012002 5 H 0.000050 0.000000 0.000212 -0.000006 -0.000102 -0.000008 6 H 0.000213 -0.000006 0.000049 0.000000 -0.000008 -0.000102 7 C 5.309273 0.401369 0.407174 -0.032244 0.003352 -0.037520 8 H 0.401369 0.395671 -0.032245 -0.001397 -0.000031 -0.001859 9 C 0.407174 -0.032245 5.309272 0.401370 -0.037522 0.003352 10 H -0.032244 -0.001397 0.401370 0.395678 -0.001859 -0.000031 11 H 0.003352 -0.000031 -0.037522 -0.001859 0.412490 0.000001 12 H -0.037520 -0.001859 0.003352 -0.000031 0.000001 0.412471 13 C 0.010153 0.000025 -0.103373 0.001771 -0.031455 0.002135 14 H -0.000346 0.000001 0.003980 -0.000021 -0.000993 -0.000045 15 H 0.000041 -0.000005 -0.001005 -0.000041 -0.001021 -0.000017 16 C -0.103399 0.001771 0.010152 0.000025 0.002136 -0.031448 17 H 0.003981 -0.000021 -0.000346 0.000001 -0.000045 -0.000993 18 H -0.001009 -0.000041 0.000043 -0.000005 -0.000017 -0.001020 19 C 0.002646 0.000058 -0.021923 0.000667 0.001456 -0.000045 20 O 0.000120 0.000000 -0.001954 0.000299 0.002114 0.000000 21 O 0.002780 -0.000209 0.002770 -0.000209 0.000036 0.000036 22 C -0.021922 0.000667 0.002650 0.000058 -0.000045 0.001458 23 O -0.001955 0.000299 0.000120 0.000000 0.000000 0.002121 13 14 15 16 17 18 1 C -0.031817 -0.003346 0.001579 -0.005419 0.001096 0.000031 2 C -0.062078 0.003004 0.003445 0.267056 -0.045992 -0.051789 3 C 0.267055 -0.046002 -0.051776 -0.062083 0.003005 0.003444 4 C -0.005427 0.001098 0.000032 -0.031811 -0.003340 0.001579 5 H -0.001194 0.002402 0.000018 -0.000224 -0.000145 0.000008 6 H -0.000224 -0.000145 0.000008 -0.001193 0.002401 0.000018 7 C 0.010153 -0.000346 0.000041 -0.103399 0.003981 -0.001009 8 H 0.000025 0.000001 -0.000005 0.001771 -0.000021 -0.000041 9 C -0.103373 0.003980 -0.001005 0.010152 -0.000346 0.000043 10 H 0.001771 -0.000021 -0.000041 0.000025 0.000001 -0.000005 11 H -0.031455 -0.000993 -0.001021 0.002136 -0.000045 -0.000017 12 H 0.002135 -0.000045 -0.000017 -0.031448 -0.000993 -0.001020 13 C 5.441479 0.387076 0.396766 0.231042 -0.037142 -0.042520 14 H 0.387076 0.496020 -0.026136 -0.037144 -0.004359 0.002067 15 H 0.396766 -0.026136 0.473342 -0.042520 0.002066 -0.005571 16 C 0.231042 -0.037144 -0.042520 5.441478 0.387080 0.396766 17 H -0.037142 -0.004359 0.002066 0.387080 0.495995 -0.026135 18 H -0.042520 0.002067 -0.005571 0.396766 -0.026135 0.473354 19 C 0.000392 0.000054 -0.000021 -0.000004 0.000000 0.000002 20 O 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 21 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 22 C -0.000004 0.000000 0.000002 0.000392 0.000054 -0.000021 23 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 19 20 21 22 23 1 C 0.140908 -0.083335 -0.106653 -0.071580 0.003751 2 C 0.001848 0.000004 -0.001001 -0.016362 -0.001876 3 C -0.016343 -0.001873 -0.000998 0.001848 0.000004 4 C -0.071586 0.003750 -0.106646 0.140898 -0.083342 5 H -0.022266 -0.000964 0.001388 0.002092 -0.000002 6 H 0.002093 -0.000002 0.001388 -0.022266 -0.000964 7 C 0.002646 0.000120 0.002780 -0.021922 -0.001955 8 H 0.000058 0.000000 -0.000209 0.000667 0.000299 9 C -0.021923 -0.001954 0.002770 0.002650 0.000120 10 H 0.000667 0.000299 -0.000209 0.000058 0.000000 11 H 0.001456 0.002114 0.000036 -0.000045 0.000000 12 H -0.000045 0.000000 0.000036 0.001458 0.002121 13 C 0.000392 0.000014 -0.000012 -0.000004 0.000000 14 H 0.000054 0.000001 0.000000 0.000000 0.000000 15 H -0.000021 0.000000 0.000000 0.000002 0.000000 16 C -0.000004 0.000000 -0.000012 0.000392 0.000014 17 H 0.000000 0.000000 0.000000 0.000054 0.000001 18 H 0.000002 0.000000 0.000000 -0.000021 0.000000 19 C 4.384451 0.576584 0.189877 -0.082799 -0.001267 20 O 0.576584 8.142142 -0.045225 -0.001267 -0.000001 21 O 0.189877 -0.045225 8.630586 0.189871 -0.045223 22 C -0.082799 -0.001267 0.189871 4.384454 0.576575 23 O -0.001267 -0.000001 -0.045223 0.576575 8.142167 Mulliken atomic charges: 1 1 C -0.366588 2 C -0.250501 3 C -0.250454 4 C -0.366632 5 H 0.288983 6 H 0.288978 7 C -0.227071 8 H 0.268284 9 C -0.227100 10 H 0.268280 11 H 0.267362 12 H 0.267383 13 C -0.422661 14 H 0.222832 15 H 0.250813 16 C -0.422654 17 H 0.222838 18 H 0.250816 19 C 0.915219 20 O -0.590408 21 O -0.712544 22 C 0.915248 23 O -0.590423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077605 2 C 0.016882 3 C 0.016907 4 C -0.077654 7 C 0.041213 9 C 0.041180 13 C 0.050984 16 C 0.051000 19 C 0.915219 20 O -0.590408 21 O -0.712544 22 C 0.915248 23 O -0.590423 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.4763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3159 Y= -0.0004 Z= -2.2690 Tot= 6.7111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1006 YY= -85.0940 ZZ= -71.4867 XY= -0.0009 XZ= 0.4976 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5402 YY= -4.5335 ZZ= 9.0737 XY= -0.0009 XZ= 0.4976 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1327 YYY= -0.0049 ZZZ= 0.3784 XYY= 31.7948 XXY= 0.0033 XXZ= -12.6650 XZZ= -9.4643 YZZ= -0.0006 YYZ= -2.9083 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.5864 YYYY= -860.8491 ZZZZ= -368.3419 XXXY= -0.0101 XXXZ= 4.6923 YYYX= -0.0024 YYYZ= -0.0022 ZZZX= -24.7299 ZZZY= -0.0036 XXYY= -394.5026 XXZZ= -276.8204 YYZZ= -179.7675 XXYZ= 0.0008 YYXZ= -2.3033 ZZXY= 0.0014 N-N= 8.247121781465D+02 E-N=-3.066576795644D+03 KE= 6.044502111969D+02 1|1|UNPC-WINLOVELACE|FTS|RHF|3-21G|C10H10O3|KEIR|06-Dec-2013|0||# opt= (ts,modredundant) freq hf/3-21g geom=connectivity||Maleic endo freeze| |0,1|C,0.3206894351,0.6851229133,-1.0837163547|C,-1.2806599675,-1.3598 503687,0.3153948918|C,-1.2809325659,1.3599027061,0.3153220426|C,0.3206 322702,-0.6849817369,-1.0838572986|H,-0.0814885517,1.3255939929,-1.833 7209194|H,-0.0816482699,-1.3252587734,-1.8339720902|C,-0.8454176233,-0 .6979050296,1.4340636334|H,-0.3008535557,-1.2256049428,2.1920625457|C, -0.8456087904,0.6980930401,1.4340372714|H,-0.3012401496,1.2259692803,2 .1920526705|H,-1.1197777342,2.4189551466,0.2375229999|H,-1.1192609997, -2.4188612958,0.2376036562|C,-2.4040434776,0.77982642,-0.5244204889|H, -2.365942596,1.1681166387,-1.5333367018|H,-3.334819544,1.1296987134,-0 .0902293923|C,-2.4040407716,-0.7800249436,-0.5241545312|H,-2.366350789 5,-1.1686422219,-1.5329561654|H,-3.3346378169,-1.1297830837,-0.0894796 112|C,1.4296697359,1.1467690007,-0.2179106277|O,1.8419220679,2.2398947 516,0.0174971692|O,1.9756562314,-0.0001491533,0.3564213342|C,1.4296223 521,-1.1468865138,-0.2182116964|O,1.8415996409,-2.2401249703,0.0171530 629||Version=IA32W-G09RevB.01|State=1-A|HF=-605.6103673|RMSD=3.863e-00 9|RMSF=6.823e-005|Dipole=-2.4835316,0.0002773,-0.8963879|Quadrupole=-3 .3743854,-3.3705751,6.7449605,-0.0006673,-0.3850358,-0.0003037|PG=C01 [X(C10H10O3)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 7 minutes 51.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 13:02:37 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=4,29=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=4,30=1/3; 99//99; ------------------ Maleic endo freeze ------------------ Redundant internal coordinates taken from checkpoint file: C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\MALEICENDOFREEZETSHF.chk Charge = 0 Multiplicity = 1 C,0,0.3206894351,0.6851229133,-1.0837163547 C,0,-1.2806599675,-1.3598503687,0.3153948918 C,0,-1.2809325659,1.3599027061,0.3153220426 C,0,0.3206322702,-0.6849817369,-1.0838572986 H,0,-0.0814885517,1.3255939929,-1.8337209194 H,0,-0.0816482699,-1.3252587734,-1.8339720902 C,0,-0.8454176233,-0.6979050296,1.4340636334 H,0,-0.3008535557,-1.2256049428,2.1920625457 C,0,-0.8456087904,0.6980930401,1.4340372714 H,0,-0.3012401496,1.2259692803,2.1920526705 H,0,-1.1197777342,2.4189551466,0.2375229999 H,0,-1.1192609997,-2.4188612958,0.2376036562 C,0,-2.4040434776,0.77982642,-0.5244204889 H,0,-2.365942596,1.1681166387,-1.5333367018 H,0,-3.334819544,1.1296987134,-0.0902293923 C,0,-2.4040407716,-0.7800249436,-0.5241545312 H,0,-2.3663507895,-1.1686422219,-1.5329561654 H,0,-3.3346378169,-1.1297830837,-0.0894796112 C,0,1.4296697359,1.1467690007,-0.2179106277 O,0,1.8419220679,2.2398947516,0.0174971692 O,0,1.9756562314,-0.0001491533,0.3564213342 C,0,1.4296223521,-1.1468865138,-0.2182116964 O,0,1.8415996409,-2.2401249703,0.0171530629 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2311 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3701 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0651 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.7748 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6128 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.7832 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.7665 calculate D2E/DX2 analytically ! ! R8 R(1,19) 1.4807 calculate D2E/DX2 analytically ! ! R9 R(2,4) 2.231 calculate D2E/DX2 analytically ! ! R10 R(2,6) 2.4614 calculate D2E/DX2 analytically ! ! R11 R(2,7) 1.3708 calculate D2E/DX2 analytically ! ! R12 R(2,12) 1.0741 calculate D2E/DX2 analytically ! ! R13 R(2,16) 1.5176 calculate D2E/DX2 analytically ! ! R14 R(3,5) 2.4613 calculate D2E/DX2 analytically ! ! R15 R(3,9) 1.3708 calculate D2E/DX2 analytically ! ! R16 R(3,11) 1.0741 calculate D2E/DX2 analytically ! ! R17 R(3,13) 1.5176 calculate D2E/DX2 analytically ! ! R18 R(4,6) 1.0651 calculate D2E/DX2 analytically ! ! R19 R(4,7) 2.7748 calculate D2E/DX2 analytically ! ! R20 R(4,12) 2.6126 calculate D2E/DX2 analytically ! ! R21 R(4,16) 2.7832 calculate D2E/DX2 analytically ! ! R22 R(4,17) 2.7669 calculate D2E/DX2 analytically ! ! R23 R(4,22) 1.4807 calculate D2E/DX2 analytically ! ! R24 R(5,13) 2.7215 calculate D2E/DX2 analytically ! ! R25 R(6,16) 2.7215 calculate D2E/DX2 analytically ! ! R26 R(7,8) 1.0722 calculate D2E/DX2 analytically ! ! R27 R(7,9) 1.396 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R29 R(13,14) 1.0817 calculate D2E/DX2 analytically ! ! R30 R(13,15) 1.085 calculate D2E/DX2 analytically ! ! R31 R(13,16) 1.5599 calculate D2E/DX2 analytically ! ! R32 R(16,17) 1.0817 calculate D2E/DX2 analytically ! ! R33 R(16,18) 1.085 calculate D2E/DX2 analytically ! ! R34 R(19,20) 1.1918 calculate D2E/DX2 analytically ! ! R35 R(19,21) 1.3941 calculate D2E/DX2 analytically ! ! R36 R(21,22) 1.394 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.1918 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 107.6064 calculate D2E/DX2 analytically ! ! A2 A(3,1,14) 49.6067 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 94.3984 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 126.9582 calculate D2E/DX2 analytically ! ! A5 A(4,1,9) 90.2722 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 131.5763 calculate D2E/DX2 analytically ! ! A7 A(4,1,13) 91.9488 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 100.0513 calculate D2E/DX2 analytically ! ! A9 A(4,1,19) 108.1713 calculate D2E/DX2 analytically ! ! A10 A(5,1,9) 118.5162 calculate D2E/DX2 analytically ! ! A11 A(5,1,11) 75.456 calculate D2E/DX2 analytically ! ! A12 A(5,1,14) 54.1179 calculate D2E/DX2 analytically ! ! A13 A(5,1,19) 120.4677 calculate D2E/DX2 analytically ! ! A14 A(9,1,11) 46.0794 calculate D2E/DX2 analytically ! ! A15 A(9,1,13) 53.5589 calculate D2E/DX2 analytically ! ! A16 A(9,1,14) 74.8389 calculate D2E/DX2 analytically ! ! A17 A(9,1,19) 77.4546 calculate D2E/DX2 analytically ! ! A18 A(11,1,13) 48.3993 calculate D2E/DX2 analytically ! ! A19 A(11,1,14) 55.3149 calculate D2E/DX2 analytically ! ! A20 A(11,1,19) 84.8557 calculate D2E/DX2 analytically ! ! A21 A(13,1,19) 127.2365 calculate D2E/DX2 analytically ! ! A22 A(14,1,19) 140.1676 calculate D2E/DX2 analytically ! ! A23 A(6,2,7) 123.4471 calculate D2E/DX2 analytically ! ! A24 A(6,2,12) 82.9585 calculate D2E/DX2 analytically ! ! A25 A(7,2,12) 119.1781 calculate D2E/DX2 analytically ! ! A26 A(7,2,16) 120.1331 calculate D2E/DX2 analytically ! ! A27 A(12,2,16) 116.6084 calculate D2E/DX2 analytically ! ! A28 A(5,3,9) 123.4411 calculate D2E/DX2 analytically ! ! A29 A(5,3,11) 82.9569 calculate D2E/DX2 analytically ! ! A30 A(9,3,11) 119.1775 calculate D2E/DX2 analytically ! ! A31 A(9,3,13) 120.1376 calculate D2E/DX2 analytically ! ! A32 A(11,3,13) 116.6063 calculate D2E/DX2 analytically ! ! A33 A(1,4,2) 107.6053 calculate D2E/DX2 analytically ! ! A34 A(1,4,6) 126.9578 calculate D2E/DX2 analytically ! ! A35 A(1,4,7) 90.2625 calculate D2E/DX2 analytically ! ! A36 A(1,4,12) 131.5766 calculate D2E/DX2 analytically ! ! A37 A(1,4,16) 91.9581 calculate D2E/DX2 analytically ! ! A38 A(1,4,17) 100.0706 calculate D2E/DX2 analytically ! ! A39 A(1,4,22) 108.1709 calculate D2E/DX2 analytically ! ! A40 A(2,4,17) 49.6019 calculate D2E/DX2 analytically ! ! A41 A(2,4,22) 94.3894 calculate D2E/DX2 analytically ! ! A42 A(6,4,7) 118.5249 calculate D2E/DX2 analytically ! ! A43 A(6,4,12) 75.4699 calculate D2E/DX2 analytically ! ! A44 A(6,4,17) 54.1136 calculate D2E/DX2 analytically ! ! A45 A(6,4,22) 120.4686 calculate D2E/DX2 analytically ! ! A46 A(7,4,12) 46.0803 calculate D2E/DX2 analytically ! ! A47 A(7,4,16) 53.5567 calculate D2E/DX2 analytically ! ! A48 A(7,4,17) 74.8338 calculate D2E/DX2 analytically ! ! A49 A(7,4,22) 77.455 calculate D2E/DX2 analytically ! ! A50 A(12,4,16) 48.4007 calculate D2E/DX2 analytically ! ! A51 A(12,4,17) 55.3106 calculate D2E/DX2 analytically ! ! A52 A(12,4,22) 84.8393 calculate D2E/DX2 analytically ! ! A53 A(16,4,22) 127.2277 calculate D2E/DX2 analytically ! ! A54 A(17,4,22) 140.1468 calculate D2E/DX2 analytically ! ! A55 A(2,7,8) 120.0358 calculate D2E/DX2 analytically ! ! A56 A(2,7,9) 118.871 calculate D2E/DX2 analytically ! ! A57 A(4,7,8) 115.491 calculate D2E/DX2 analytically ! ! A58 A(4,7,9) 89.7355 calculate D2E/DX2 analytically ! ! A59 A(8,7,9) 119.4889 calculate D2E/DX2 analytically ! ! A60 A(1,9,7) 89.7299 calculate D2E/DX2 analytically ! ! A61 A(1,9,10) 115.4922 calculate D2E/DX2 analytically ! ! A62 A(3,9,7) 118.8723 calculate D2E/DX2 analytically ! ! A63 A(3,9,10) 120.0345 calculate D2E/DX2 analytically ! ! A64 A(7,9,10) 119.4889 calculate D2E/DX2 analytically ! ! A65 A(1,13,15) 158.626 calculate D2E/DX2 analytically ! ! A66 A(1,13,16) 88.0519 calculate D2E/DX2 analytically ! ! A67 A(3,13,14) 110.6603 calculate D2E/DX2 analytically ! ! A68 A(3,13,15) 106.8684 calculate D2E/DX2 analytically ! ! A69 A(3,13,16) 112.4665 calculate D2E/DX2 analytically ! ! A70 A(5,13,14) 56.5807 calculate D2E/DX2 analytically ! ! A71 A(5,13,15) 149.3112 calculate D2E/DX2 analytically ! ! A72 A(5,13,16) 101.5733 calculate D2E/DX2 analytically ! ! A73 A(14,13,15) 106.7203 calculate D2E/DX2 analytically ! ! A74 A(14,13,16) 111.0457 calculate D2E/DX2 analytically ! ! A75 A(15,13,16) 108.8075 calculate D2E/DX2 analytically ! ! A76 A(2,16,13) 112.4682 calculate D2E/DX2 analytically ! ! A77 A(2,16,17) 110.6629 calculate D2E/DX2 analytically ! ! A78 A(2,16,18) 106.8641 calculate D2E/DX2 analytically ! ! A79 A(4,16,13) 88.0412 calculate D2E/DX2 analytically ! ! A80 A(4,16,18) 158.6243 calculate D2E/DX2 analytically ! ! A81 A(6,16,13) 101.5524 calculate D2E/DX2 analytically ! ! A82 A(6,16,17) 56.595 calculate D2E/DX2 analytically ! ! A83 A(6,16,18) 149.3313 calculate D2E/DX2 analytically ! ! A84 A(13,16,17) 111.0449 calculate D2E/DX2 analytically ! ! A85 A(13,16,18) 108.8091 calculate D2E/DX2 analytically ! ! A86 A(17,16,18) 106.7193 calculate D2E/DX2 analytically ! ! A87 A(1,19,20) 131.3407 calculate D2E/DX2 analytically ! ! A88 A(1,19,21) 106.1243 calculate D2E/DX2 analytically ! ! A89 A(20,19,21) 122.532 calculate D2E/DX2 analytically ! ! A90 A(19,21,22) 110.7039 calculate D2E/DX2 analytically ! ! A91 A(4,22,21) 106.1248 calculate D2E/DX2 analytically ! ! A92 A(4,22,23) 131.3392 calculate D2E/DX2 analytically ! ! A93 A(21,22,23) 122.5329 calculate D2E/DX2 analytically ! ! D1 D(3,1,4,2) -0.014 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,6) 102.9309 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,7) -24.0154 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,12) -1.4137 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,16) 29.5273 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,17) 50.6234 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,22) -100.8886 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,2) -102.9485 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,6) -0.0036 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,7) -126.9499 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,12) -104.3482 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,16) -73.4072 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,17) -52.3111 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,22) 156.1768 calculate D2E/DX2 analytically ! ! D15 D(9,1,4,2) 23.9953 calculate D2E/DX2 analytically ! ! D16 D(9,1,4,6) 126.9402 calculate D2E/DX2 analytically ! ! D17 D(9,1,4,7) -0.0061 calculate D2E/DX2 analytically ! ! D18 D(9,1,4,12) 22.5956 calculate D2E/DX2 analytically ! ! D19 D(9,1,4,16) 53.5366 calculate D2E/DX2 analytically ! ! D20 D(9,1,4,17) 74.6327 calculate D2E/DX2 analytically ! ! D21 D(9,1,4,22) -76.8794 calculate D2E/DX2 analytically ! ! D22 D(11,1,4,2) 1.3729 calculate D2E/DX2 analytically ! ! D23 D(11,1,4,6) 104.3179 calculate D2E/DX2 analytically ! ! D24 D(11,1,4,7) -22.6285 calculate D2E/DX2 analytically ! ! D25 D(11,1,4,12) -0.0267 calculate D2E/DX2 analytically ! ! D26 D(11,1,4,16) 30.9142 calculate D2E/DX2 analytically ! ! D27 D(11,1,4,17) 52.0104 calculate D2E/DX2 analytically ! ! D28 D(11,1,4,22) -99.5017 calculate D2E/DX2 analytically ! ! D29 D(13,1,4,2) -29.5502 calculate D2E/DX2 analytically ! ! D30 D(13,1,4,6) 73.3947 calculate D2E/DX2 analytically ! ! D31 D(13,1,4,7) -53.5516 calculate D2E/DX2 analytically ! ! D32 D(13,1,4,12) -30.9499 calculate D2E/DX2 analytically ! ! D33 D(13,1,4,16) -0.0089 calculate D2E/DX2 analytically ! ! D34 D(13,1,4,17) 21.0872 calculate D2E/DX2 analytically ! ! D35 D(13,1,4,22) -130.4248 calculate D2E/DX2 analytically ! ! D36 D(14,1,4,2) -50.6514 calculate D2E/DX2 analytically ! ! D37 D(14,1,4,6) 52.2936 calculate D2E/DX2 analytically ! ! D38 D(14,1,4,7) -74.6528 calculate D2E/DX2 analytically ! ! D39 D(14,1,4,12) -52.0511 calculate D2E/DX2 analytically ! ! D40 D(14,1,4,16) -21.1101 calculate D2E/DX2 analytically ! ! D41 D(14,1,4,17) -0.014 calculate D2E/DX2 analytically ! ! D42 D(14,1,4,22) -151.526 calculate D2E/DX2 analytically ! ! D43 D(19,1,4,2) 100.8713 calculate D2E/DX2 analytically ! ! D44 D(19,1,4,6) -156.1837 calculate D2E/DX2 analytically ! ! D45 D(19,1,4,7) 76.8699 calculate D2E/DX2 analytically ! ! D46 D(19,1,4,12) 99.4717 calculate D2E/DX2 analytically ! ! D47 D(19,1,4,16) 130.4126 calculate D2E/DX2 analytically ! ! D48 D(19,1,4,17) 151.5088 calculate D2E/DX2 analytically ! ! D49 D(19,1,4,22) -0.0033 calculate D2E/DX2 analytically ! ! D50 D(4,1,9,7) 0.0122 calculate D2E/DX2 analytically ! ! D51 D(4,1,9,10) 122.9075 calculate D2E/DX2 analytically ! ! D52 D(5,1,9,7) 133.392 calculate D2E/DX2 analytically ! ! D53 D(5,1,9,10) -103.7127 calculate D2E/DX2 analytically ! ! D54 D(11,1,9,7) 156.4663 calculate D2E/DX2 analytically ! ! D55 D(11,1,9,10) -80.6384 calculate D2E/DX2 analytically ! ! D56 D(13,1,9,7) 92.2339 calculate D2E/DX2 analytically ! ! D57 D(13,1,9,10) -144.8708 calculate D2E/DX2 analytically ! ! D58 D(14,1,9,7) 100.3551 calculate D2E/DX2 analytically ! ! D59 D(14,1,9,10) -136.7496 calculate D2E/DX2 analytically ! ! D60 D(19,1,9,7) -108.556 calculate D2E/DX2 analytically ! ! D61 D(19,1,9,10) 14.3393 calculate D2E/DX2 analytically ! ! D62 D(4,1,13,15) 142.9726 calculate D2E/DX2 analytically ! ! D63 D(4,1,13,16) 0.0159 calculate D2E/DX2 analytically ! ! D64 D(9,1,13,15) 54.0737 calculate D2E/DX2 analytically ! ! D65 D(9,1,13,16) -88.8831 calculate D2E/DX2 analytically ! ! D66 D(11,1,13,15) -6.0913 calculate D2E/DX2 analytically ! ! D67 D(11,1,13,16) -149.048 calculate D2E/DX2 analytically ! ! D68 D(19,1,13,15) 28.2767 calculate D2E/DX2 analytically ! ! D69 D(19,1,13,16) -114.68 calculate D2E/DX2 analytically ! ! D70 D(3,1,19,20) -74.2171 calculate D2E/DX2 analytically ! ! D71 D(3,1,19,21) 105.1508 calculate D2E/DX2 analytically ! ! D72 D(4,1,19,20) 175.6292 calculate D2E/DX2 analytically ! ! D73 D(4,1,19,21) -5.003 calculate D2E/DX2 analytically ! ! D74 D(5,1,19,20) 17.6175 calculate D2E/DX2 analytically ! ! D75 D(5,1,19,21) -163.0146 calculate D2E/DX2 analytically ! ! D76 D(9,1,19,20) -98.2652 calculate D2E/DX2 analytically ! ! D77 D(9,1,19,21) 81.1026 calculate D2E/DX2 analytically ! ! D78 D(11,1,19,20) -52.1705 calculate D2E/DX2 analytically ! ! D79 D(11,1,19,21) 127.1974 calculate D2E/DX2 analytically ! ! D80 D(13,1,19,20) -77.2477 calculate D2E/DX2 analytically ! ! D81 D(13,1,19,21) 102.1202 calculate D2E/DX2 analytically ! ! D82 D(14,1,19,20) -51.5058 calculate D2E/DX2 analytically ! ! D83 D(14,1,19,21) 127.8621 calculate D2E/DX2 analytically ! ! D84 D(6,2,7,8) -98.0346 calculate D2E/DX2 analytically ! ! D85 D(6,2,7,9) 67.457 calculate D2E/DX2 analytically ! ! D86 D(12,2,7,8) 3.5358 calculate D2E/DX2 analytically ! ! D87 D(12,2,7,9) 169.0274 calculate D2E/DX2 analytically ! ! D88 D(16,2,7,8) 160.0632 calculate D2E/DX2 analytically ! ! D89 D(16,2,7,9) -34.4451 calculate D2E/DX2 analytically ! ! D90 D(7,2,16,13) 32.4247 calculate D2E/DX2 analytically ! ! D91 D(7,2,16,17) 157.2642 calculate D2E/DX2 analytically ! ! D92 D(7,2,16,18) -86.9123 calculate D2E/DX2 analytically ! ! D93 D(12,2,16,13) -170.4652 calculate D2E/DX2 analytically ! ! D94 D(12,2,16,17) -45.6258 calculate D2E/DX2 analytically ! ! D95 D(12,2,16,18) 70.1977 calculate D2E/DX2 analytically ! ! D96 D(13,3,5,1) -115.3752 calculate D2E/DX2 analytically ! ! D97 D(5,3,9,7) -67.4622 calculate D2E/DX2 analytically ! ! D98 D(5,3,9,10) 98.0286 calculate D2E/DX2 analytically ! ! D99 D(11,3,9,7) -169.0256 calculate D2E/DX2 analytically ! ! D100 D(11,3,9,10) -3.5348 calculate D2E/DX2 analytically ! ! D101 D(13,3,9,7) 34.4425 calculate D2E/DX2 analytically ! ! D102 D(13,3,9,10) -160.0666 calculate D2E/DX2 analytically ! ! D103 D(9,3,13,14) -157.2332 calculate D2E/DX2 analytically ! ! D104 D(9,3,13,15) 86.941 calculate D2E/DX2 analytically ! ! D105 D(9,3,13,16) -32.3958 calculate D2E/DX2 analytically ! ! D106 D(11,3,13,14) 45.6523 calculate D2E/DX2 analytically ! ! D107 D(11,3,13,15) -70.1735 calculate D2E/DX2 analytically ! ! D108 D(11,3,13,16) 170.4896 calculate D2E/DX2 analytically ! ! D109 D(16,4,6,2) -30.29 calculate D2E/DX2 analytically ! ! D110 D(1,4,7,8) -122.886 calculate D2E/DX2 analytically ! ! D111 D(1,4,7,9) 0.0122 calculate D2E/DX2 analytically ! ! D112 D(6,4,7,8) 103.7375 calculate D2E/DX2 analytically ! ! D113 D(6,4,7,9) -133.3643 calculate D2E/DX2 analytically ! ! D114 D(12,4,7,8) 80.638 calculate D2E/DX2 analytically ! ! D115 D(12,4,7,9) -156.4638 calculate D2E/DX2 analytically ! ! D116 D(16,4,7,8) 144.8736 calculate D2E/DX2 analytically ! ! D117 D(16,4,7,9) -92.2282 calculate D2E/DX2 analytically ! ! D118 D(17,4,7,8) 136.7482 calculate D2E/DX2 analytically ! ! D119 D(17,4,7,9) -100.3536 calculate D2E/DX2 analytically ! ! D120 D(22,4,7,8) -14.3159 calculate D2E/DX2 analytically ! ! D121 D(22,4,7,9) 108.5823 calculate D2E/DX2 analytically ! ! D122 D(1,4,16,13) 0.0159 calculate D2E/DX2 analytically ! ! D123 D(1,4,16,18) -142.8976 calculate D2E/DX2 analytically ! ! D124 D(7,4,16,13) 88.8958 calculate D2E/DX2 analytically ! ! D125 D(7,4,16,18) -54.0177 calculate D2E/DX2 analytically ! ! D126 D(12,4,16,13) 149.0628 calculate D2E/DX2 analytically ! ! D127 D(12,4,16,18) 6.1494 calculate D2E/DX2 analytically ! ! D128 D(22,4,16,13) 114.7157 calculate D2E/DX2 analytically ! ! D129 D(22,4,16,18) -28.1978 calculate D2E/DX2 analytically ! ! D130 D(1,4,22,21) 5.0084 calculate D2E/DX2 analytically ! ! D131 D(1,4,22,23) -175.6475 calculate D2E/DX2 analytically ! ! D132 D(2,4,22,21) -105.1406 calculate D2E/DX2 analytically ! ! D133 D(2,4,22,23) 74.2035 calculate D2E/DX2 analytically ! ! D134 D(6,4,22,21) 163.02 calculate D2E/DX2 analytically ! ! D135 D(6,4,22,23) -17.6359 calculate D2E/DX2 analytically ! ! D136 D(7,4,22,21) -81.087 calculate D2E/DX2 analytically ! ! D137 D(7,4,22,23) 98.2571 calculate D2E/DX2 analytically ! ! D138 D(12,4,22,21) -127.1863 calculate D2E/DX2 analytically ! ! D139 D(12,4,22,23) 52.1578 calculate D2E/DX2 analytically ! ! D140 D(16,4,22,21) -102.1221 calculate D2E/DX2 analytically ! ! D141 D(16,4,22,23) 77.222 calculate D2E/DX2 analytically ! ! D142 D(17,4,22,21) -127.866 calculate D2E/DX2 analytically ! ! D143 D(17,4,22,23) 51.4781 calculate D2E/DX2 analytically ! ! D144 D(2,7,9,1) -46.1184 calculate D2E/DX2 analytically ! ! D145 D(2,7,9,3) -0.0048 calculate D2E/DX2 analytically ! ! D146 D(2,7,9,10) -165.5762 calculate D2E/DX2 analytically ! ! D147 D(4,7,9,1) -0.006 calculate D2E/DX2 analytically ! ! D148 D(4,7,9,3) 46.1075 calculate D2E/DX2 analytically ! ! D149 D(4,7,9,10) -119.4638 calculate D2E/DX2 analytically ! ! D150 D(8,7,9,1) 119.454 calculate D2E/DX2 analytically ! ! D151 D(8,7,9,3) 165.5675 calculate D2E/DX2 analytically ! ! D152 D(8,7,9,10) -0.0038 calculate D2E/DX2 analytically ! ! D153 D(1,13,16,2) 48.3692 calculate D2E/DX2 analytically ! ! D154 D(1,13,16,4) -0.0078 calculate D2E/DX2 analytically ! ! D155 D(1,13,16,6) -17.8244 calculate D2E/DX2 analytically ! ! D156 D(1,13,16,17) -76.2604 calculate D2E/DX2 analytically ! ! D157 D(1,13,16,18) 166.5662 calculate D2E/DX2 analytically ! ! D158 D(3,13,16,2) -0.0193 calculate D2E/DX2 analytically ! ! D159 D(3,13,16,4) -48.3963 calculate D2E/DX2 analytically ! ! D160 D(3,13,16,6) -66.213 calculate D2E/DX2 analytically ! ! D161 D(3,13,16,17) -124.649 calculate D2E/DX2 analytically ! ! D162 D(3,13,16,18) 118.1777 calculate D2E/DX2 analytically ! ! D163 D(5,13,16,2) 66.1787 calculate D2E/DX2 analytically ! ! D164 D(5,13,16,4) 17.8017 calculate D2E/DX2 analytically ! ! D165 D(5,13,16,6) -0.0149 calculate D2E/DX2 analytically ! ! D166 D(5,13,16,17) -58.4509 calculate D2E/DX2 analytically ! ! D167 D(5,13,16,18) -175.6243 calculate D2E/DX2 analytically ! ! D168 D(14,13,16,2) 124.6062 calculate D2E/DX2 analytically ! ! D169 D(14,13,16,4) 76.2292 calculate D2E/DX2 analytically ! ! D170 D(14,13,16,6) 58.4126 calculate D2E/DX2 analytically ! ! D171 D(14,13,16,17) -0.0234 calculate D2E/DX2 analytically ! ! D172 D(14,13,16,18) -117.1968 calculate D2E/DX2 analytically ! ! D173 D(15,13,16,2) -118.2196 calculate D2E/DX2 analytically ! ! D174 D(15,13,16,4) -166.5966 calculate D2E/DX2 analytically ! ! D175 D(15,13,16,6) 175.5867 calculate D2E/DX2 analytically ! ! D176 D(15,13,16,17) 117.1507 calculate D2E/DX2 analytically ! ! D177 D(15,13,16,18) -0.0226 calculate D2E/DX2 analytically ! ! D178 D(1,19,21,22) 8.3837 calculate D2E/DX2 analytically ! ! D179 D(20,19,21,22) -172.1792 calculate D2E/DX2 analytically ! ! D180 D(19,21,22,4) -8.3857 calculate D2E/DX2 analytically ! ! D181 D(19,21,22,23) 172.1984 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 0.320689 0.685123 -1.083716 2 6 0 -1.280660 -1.359850 0.315395 3 6 0 -1.280933 1.359903 0.315322 4 6 0 0.320632 -0.684982 -1.083857 5 1 0 -0.081489 1.325594 -1.833721 6 1 0 -0.081648 -1.325259 -1.833972 7 6 0 -0.845418 -0.697905 1.434064 8 1 0 -0.300854 -1.225605 2.192063 9 6 0 -0.845609 0.698093 1.434037 10 1 0 -0.301240 1.225969 2.192053 11 1 0 -1.119778 2.418955 0.237523 12 1 0 -1.119261 -2.418861 0.237604 13 6 0 -2.404043 0.779826 -0.524420 14 1 0 -2.365943 1.168117 -1.533337 15 1 0 -3.334820 1.129699 -0.090229 16 6 0 -2.404041 -0.780025 -0.524155 17 1 0 -2.366351 -1.168642 -1.532956 18 1 0 -3.334638 -1.129783 -0.089480 19 6 0 1.429670 1.146769 -0.217911 20 8 0 1.841922 2.239895 0.017497 21 8 0 1.975656 -0.000149 0.356421 22 6 0 1.429622 -1.146887 -0.218212 23 8 0 1.841600 -2.240125 0.017153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.950212 0.000000 3 C 2.231105 2.719753 0.000000 4 C 1.370105 2.231029 2.950299 0.000000 5 H 1.065109 3.642571 2.461347 2.183211 0.000000 6 H 2.183207 2.461423 3.642505 1.065109 2.650853 7 C 3.100288 1.370776 2.382400 2.774845 3.918744 8 H 3.842906 2.121302 3.341790 3.377894 4.771129 9 C 2.774798 2.382386 1.370774 3.100453 3.414071 10 H 3.377865 3.341792 2.121286 3.843182 4.032998 11 H 2.612813 3.783030 1.074065 3.668140 2.561940 12 H 3.667978 1.074060 3.783019 2.612640 4.403215 13 C 2.783155 2.558417 1.517575 3.143643 2.721469 14 H 2.766484 3.314553 2.152108 3.294494 2.309493 15 H 3.814107 3.252992 2.106162 4.200320 3.696255 16 C 3.143871 1.517572 2.558395 2.783189 3.397476 17 H 3.295216 2.152135 3.314786 2.766857 3.395919 18 H 4.200453 2.106105 3.252707 3.814136 4.433310 19 C 1.480734 3.730073 2.770763 2.309792 2.219554 20 O 2.438060 4.774665 3.258114 3.475947 2.821784 21 O 2.298371 3.529032 3.529419 2.298370 3.284229 22 C 2.309781 2.770509 3.730383 1.480729 3.317602 23 O 3.475940 3.257658 4.774862 2.438039 4.454027 6 7 8 9 10 6 H 0.000000 7 C 3.414231 0.000000 8 H 4.033229 1.072184 0.000000 9 C 3.918861 1.395998 2.138218 0.000000 10 H 4.771358 2.138216 2.451574 1.072184 0.000000 11 H 4.403174 3.349896 4.215884 2.113807 2.431749 12 H 2.562037 2.113811 2.431781 3.349887 4.215901 13 C 3.397032 2.906659 3.977995 2.504188 3.464109 14 H 3.394894 3.820929 4.886010 3.367142 4.259679 15 H 4.432897 3.443941 4.467803 2.950566 3.797457 16 C 2.721472 2.504130 3.464069 2.906554 3.977884 17 H 2.309763 3.367200 4.259729 3.821048 4.886158 18 H 3.696404 2.950241 3.797165 3.443472 4.467265 19 C 3.317628 3.362717 3.798795 2.847303 2.968206 20 O 4.454030 4.226006 4.618432 3.406840 3.217123 21 O 3.284241 3.099457 3.170776 3.099731 3.171304 22 C 2.219558 2.847351 2.968192 3.363117 3.799435 23 O 2.821795 3.406778 3.217078 4.226319 4.619065 11 12 13 14 15 11 H 0.000000 12 H 4.837816 0.000000 13 C 2.217350 3.530290 0.000000 14 H 2.500693 4.190090 1.081727 0.000000 15 H 2.583798 4.196243 1.085024 1.738608 0.000000 16 C 3.530291 2.217368 1.559851 2.194346 2.168337 17 H 4.190393 2.500632 2.194332 2.336759 2.881278 18 H 4.195960 2.583912 2.168361 2.881568 2.259482 19 C 2.885405 4.406616 3.863412 4.017148 4.766230 20 O 2.975255 5.524587 4.522576 4.610848 5.295545 21 O 3.930383 3.929733 4.534977 4.877039 5.447679 22 C 4.407081 2.884873 4.301509 4.636282 5.281962 23 O 5.524975 2.974431 5.238215 5.632365 6.177585 16 17 18 19 20 16 C 0.000000 17 H 1.081723 0.000000 18 H 1.085027 1.738596 0.000000 19 C 4.301588 4.636836 5.281838 0.000000 20 O 5.238464 5.633080 6.177616 1.191760 0.000000 21 O 4.534905 4.877310 5.447396 1.394052 2.269483 22 C 3.863310 4.017268 4.766030 2.293656 3.419918 23 O 4.522208 4.610614 5.295060 3.419940 4.480020 21 22 23 21 O 0.000000 22 C 1.394045 0.000000 23 O 2.269486 1.191760 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 -0.345582 -0.685066 -1.085921 2 6 0 1.253641 1.359823 0.315743 3 6 0 1.253968 -1.359930 0.315445 4 6 0 -0.345552 0.685039 -1.085948 5 1 0 0.057726 -1.325467 -1.835379 6 1 0 0.057833 1.325386 -1.835410 7 6 0 0.816747 0.697776 1.433708 8 1 0 0.271044 1.225402 2.190939 9 6 0 0.816966 -0.698222 1.433566 10 1 0 0.271479 -1.226172 2.190726 11 1 0 1.092951 -2.418979 0.237318 12 1 0 1.092337 2.418837 0.237800 13 6 0 2.378317 -0.779762 -0.522575 14 1 0 2.341727 -1.167969 -1.531580 15 1 0 3.308453 -1.129651 -0.087028 16 6 0 2.378283 0.780090 -0.522180 17 1 0 2.342088 1.168790 -1.531004 18 1 0 3.308225 1.129830 -0.086090 19 6 0 -1.455841 -1.146806 -0.221806 20 8 0 -1.868422 -2.239959 0.012896 21 8 0 -2.002705 0.000054 0.351807 22 6 0 -1.455839 1.146850 -0.221917 23 8 0 -1.868188 2.240060 0.012925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368021 0.8950281 0.6725465 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 824.7121781465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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: C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\MALEICENDOFREEZETSHF.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. SCF Done: E(RHF) = -605.610367339 A.U. after 1 cycles Convg = 0.5854D-09 -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. 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 1.82D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.94D-02 5.78D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 3.06D-03 1.96D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.71D-04 8.00D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.35D-05 3.56D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.86D-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 1.11D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.67D-11 2.27D-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. 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= 1.13D-01 9.52D-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= 1.36D-02 3.21D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-04 2.21D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.70D-06 1.54D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-08 1.58D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.90D-11 1.18D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.33D-13 8.14D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.99D-15 5.80D-09. Inverted reduced A of dimension 467 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 -- -20.52175 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22390 -11.22311 -11.22287 -11.20309 Alpha occ. eigenvalues -- -11.20274 -11.19489 -11.19450 -1.50193 -1.43501 Alpha occ. eigenvalues -- -1.38489 -1.18292 -1.11705 -1.05025 -1.04832 Alpha occ. eigenvalues -- -0.94035 -0.88080 -0.85111 -0.83649 -0.79762 Alpha occ. eigenvalues -- -0.73425 -0.69785 -0.69367 -0.68646 -0.65459 Alpha occ. eigenvalues -- -0.65385 -0.63353 -0.61808 -0.61794 -0.60769 Alpha occ. eigenvalues -- -0.57957 -0.57139 -0.55913 -0.53472 -0.51228 Alpha occ. eigenvalues -- -0.50145 -0.48349 -0.46610 -0.45950 -0.43661 Alpha occ. eigenvalues -- -0.36235 -0.32439 Alpha virt. eigenvalues -- 0.07335 0.09470 0.18749 0.22033 0.23632 Alpha virt. eigenvalues -- 0.26852 0.27715 0.28223 0.31412 0.32322 Alpha virt. eigenvalues -- 0.32817 0.32987 0.36303 0.36589 0.36863 Alpha virt. eigenvalues -- 0.38889 0.41155 0.41331 0.42263 0.45861 Alpha virt. eigenvalues -- 0.47907 0.48365 0.56232 0.57576 0.64974 Alpha virt. eigenvalues -- 0.66599 0.68666 0.70556 0.84609 0.86105 Alpha virt. eigenvalues -- 0.87239 0.92485 0.93691 0.94049 0.96630 Alpha virt. eigenvalues -- 0.96725 0.99871 1.00618 1.02601 1.03209 Alpha virt. eigenvalues -- 1.05232 1.09009 1.09022 1.10976 1.13449 Alpha virt. eigenvalues -- 1.15754 1.16310 1.17341 1.20258 1.23275 Alpha virt. eigenvalues -- 1.27405 1.27407 1.27711 1.29201 1.30503 Alpha virt. eigenvalues -- 1.31568 1.34015 1.35602 1.36647 1.38068 Alpha virt. eigenvalues -- 1.39620 1.41425 1.45453 1.49120 1.52621 Alpha virt. eigenvalues -- 1.59552 1.62062 1.69666 1.73433 1.77566 Alpha virt. eigenvalues -- 1.83153 1.87361 1.91086 1.91429 1.94417 Alpha virt. eigenvalues -- 1.94507 1.99503 2.03814 2.04683 2.09431 Alpha virt. eigenvalues -- 2.14126 2.16332 2.42493 2.46521 2.52195 Alpha virt. eigenvalues -- 2.61807 3.24376 3.57065 3.76537 3.94621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.011164 -0.020880 0.047594 0.177468 0.388036 -0.024365 2 C -0.020880 5.483332 -0.041279 0.047578 0.000752 -0.009030 3 C 0.047594 -0.041279 5.483240 -0.020872 -0.009033 0.000752 4 C 0.177468 0.047578 -0.020872 6.011224 -0.024365 0.388040 5 H 0.388036 0.000752 -0.009033 -0.024365 0.374449 -0.000082 6 H -0.024365 -0.009030 0.000752 0.388040 -0.000082 0.374449 7 C -0.030450 0.439879 -0.108488 -0.016624 0.000050 0.000213 8 H -0.000164 -0.035662 0.002508 0.000986 0.000000 -0.000006 9 C -0.016619 -0.108494 0.439872 -0.030434 0.000212 0.000049 10 H 0.000985 0.002508 -0.035666 -0.000164 -0.000006 0.000000 11 H -0.011991 0.000055 0.395491 0.000595 -0.000102 -0.000008 12 H 0.000595 0.395482 0.000055 -0.012002 -0.000008 -0.000102 13 C -0.031817 -0.062078 0.267055 -0.005427 -0.001194 -0.000224 14 H -0.003346 0.003004 -0.046002 0.001098 0.002402 -0.000145 15 H 0.001579 0.003445 -0.051776 0.000032 0.000018 0.000008 16 C -0.005419 0.267056 -0.062083 -0.031811 -0.000224 -0.001193 17 H 0.001096 -0.045992 0.003005 -0.003340 -0.000145 0.002401 18 H 0.000031 -0.051789 0.003444 0.001579 0.000008 0.000018 19 C 0.140908 0.001848 -0.016343 -0.071586 -0.022266 0.002093 20 O -0.083335 0.000004 -0.001873 0.003750 -0.000964 -0.000002 21 O -0.106653 -0.001001 -0.000998 -0.106646 0.001388 0.001388 22 C -0.071580 -0.016362 0.001848 0.140898 0.002092 -0.022266 23 O 0.003751 -0.001876 0.000004 -0.083342 -0.000002 -0.000964 7 8 9 10 11 12 1 C -0.030450 -0.000164 -0.016619 0.000985 -0.011991 0.000595 2 C 0.439879 -0.035662 -0.108494 0.002508 0.000055 0.395482 3 C -0.108488 0.002508 0.439872 -0.035666 0.395491 0.000055 4 C -0.016624 0.000986 -0.030434 -0.000164 0.000595 -0.012002 5 H 0.000050 0.000000 0.000212 -0.000006 -0.000102 -0.000008 6 H 0.000213 -0.000006 0.000049 0.000000 -0.000008 -0.000102 7 C 5.309273 0.401369 0.407174 -0.032244 0.003352 -0.037520 8 H 0.401369 0.395671 -0.032245 -0.001397 -0.000031 -0.001859 9 C 0.407174 -0.032245 5.309272 0.401370 -0.037522 0.003352 10 H -0.032244 -0.001397 0.401370 0.395678 -0.001859 -0.000031 11 H 0.003352 -0.000031 -0.037522 -0.001859 0.412490 0.000001 12 H -0.037520 -0.001859 0.003352 -0.000031 0.000001 0.412471 13 C 0.010153 0.000025 -0.103373 0.001771 -0.031455 0.002135 14 H -0.000346 0.000001 0.003980 -0.000021 -0.000993 -0.000045 15 H 0.000041 -0.000005 -0.001005 -0.000041 -0.001021 -0.000017 16 C -0.103399 0.001771 0.010152 0.000025 0.002136 -0.031448 17 H 0.003981 -0.000021 -0.000346 0.000001 -0.000045 -0.000993 18 H -0.001009 -0.000041 0.000043 -0.000005 -0.000017 -0.001020 19 C 0.002646 0.000058 -0.021923 0.000667 0.001456 -0.000045 20 O 0.000120 0.000000 -0.001954 0.000299 0.002114 0.000000 21 O 0.002780 -0.000209 0.002770 -0.000209 0.000036 0.000036 22 C -0.021922 0.000667 0.002650 0.000058 -0.000045 0.001458 23 O -0.001955 0.000299 0.000120 0.000000 0.000000 0.002121 13 14 15 16 17 18 1 C -0.031817 -0.003346 0.001579 -0.005419 0.001096 0.000031 2 C -0.062078 0.003004 0.003445 0.267056 -0.045992 -0.051789 3 C 0.267055 -0.046002 -0.051776 -0.062083 0.003005 0.003444 4 C -0.005427 0.001098 0.000032 -0.031811 -0.003340 0.001579 5 H -0.001194 0.002402 0.000018 -0.000224 -0.000145 0.000008 6 H -0.000224 -0.000145 0.000008 -0.001193 0.002401 0.000018 7 C 0.010153 -0.000346 0.000041 -0.103399 0.003981 -0.001009 8 H 0.000025 0.000001 -0.000005 0.001771 -0.000021 -0.000041 9 C -0.103373 0.003980 -0.001005 0.010152 -0.000346 0.000043 10 H 0.001771 -0.000021 -0.000041 0.000025 0.000001 -0.000005 11 H -0.031455 -0.000993 -0.001021 0.002136 -0.000045 -0.000017 12 H 0.002135 -0.000045 -0.000017 -0.031448 -0.000993 -0.001020 13 C 5.441479 0.387076 0.396766 0.231042 -0.037142 -0.042520 14 H 0.387076 0.496020 -0.026136 -0.037144 -0.004359 0.002067 15 H 0.396766 -0.026136 0.473342 -0.042520 0.002066 -0.005571 16 C 0.231042 -0.037144 -0.042520 5.441478 0.387080 0.396766 17 H -0.037142 -0.004359 0.002066 0.387080 0.495995 -0.026135 18 H -0.042520 0.002067 -0.005571 0.396766 -0.026135 0.473354 19 C 0.000392 0.000054 -0.000021 -0.000004 0.000000 0.000002 20 O 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 21 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 22 C -0.000004 0.000000 0.000002 0.000392 0.000054 -0.000021 23 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 19 20 21 22 23 1 C 0.140908 -0.083335 -0.106653 -0.071580 0.003751 2 C 0.001848 0.000004 -0.001001 -0.016362 -0.001876 3 C -0.016343 -0.001873 -0.000998 0.001848 0.000004 4 C -0.071586 0.003750 -0.106646 0.140898 -0.083342 5 H -0.022266 -0.000964 0.001388 0.002092 -0.000002 6 H 0.002093 -0.000002 0.001388 -0.022266 -0.000964 7 C 0.002646 0.000120 0.002780 -0.021922 -0.001955 8 H 0.000058 0.000000 -0.000209 0.000667 0.000299 9 C -0.021923 -0.001954 0.002770 0.002650 0.000120 10 H 0.000667 0.000299 -0.000209 0.000058 0.000000 11 H 0.001456 0.002114 0.000036 -0.000045 0.000000 12 H -0.000045 0.000000 0.000036 0.001458 0.002121 13 C 0.000392 0.000014 -0.000012 -0.000004 0.000000 14 H 0.000054 0.000001 0.000000 0.000000 0.000000 15 H -0.000021 0.000000 0.000000 0.000002 0.000000 16 C -0.000004 0.000000 -0.000012 0.000392 0.000014 17 H 0.000000 0.000000 0.000000 0.000054 0.000001 18 H 0.000002 0.000000 0.000000 -0.000021 0.000000 19 C 4.384451 0.576584 0.189877 -0.082799 -0.001267 20 O 0.576584 8.142143 -0.045225 -0.001267 -0.000001 21 O 0.189877 -0.045225 8.630586 0.189871 -0.045223 22 C -0.082799 -0.001267 0.189871 4.384454 0.576575 23 O -0.001267 -0.000001 -0.045223 0.576575 8.142167 Mulliken atomic charges: 1 1 C -0.366588 2 C -0.250501 3 C -0.250454 4 C -0.366632 5 H 0.288983 6 H 0.288978 7 C -0.227071 8 H 0.268284 9 C -0.227100 10 H 0.268280 11 H 0.267362 12 H 0.267383 13 C -0.422661 14 H 0.222832 15 H 0.250813 16 C -0.422654 17 H 0.222838 18 H 0.250816 19 C 0.915219 20 O -0.590408 21 O -0.712544 22 C 0.915248 23 O -0.590423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077605 2 C 0.016882 3 C 0.016907 4 C -0.077654 7 C 0.041213 9 C 0.041180 13 C 0.050984 16 C 0.051000 19 C 0.915219 20 O -0.590408 21 O -0.712544 22 C 0.915248 23 O -0.590423 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.115377 2 C -0.004644 3 C -0.004616 4 C -0.115393 5 H 0.073764 6 H 0.073775 7 C -0.135173 8 H 0.078289 9 C -0.135182 10 H 0.078281 11 H 0.038521 12 H 0.038560 13 C 0.079738 14 H -0.005818 15 H -0.002742 16 C 0.079753 17 H -0.005816 18 H -0.002752 19 C 1.194976 20 O -0.769225 21 O -0.864688 22 C 1.195012 23 O -0.769241 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041613 2 C 0.033916 3 C 0.033905 4 C -0.041619 5 H 0.000000 6 H 0.000000 7 C -0.056884 8 H 0.000000 9 C -0.056901 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.071178 14 H 0.000000 15 H 0.000000 16 C 0.071184 17 H 0.000000 18 H 0.000000 19 C 1.194976 20 O -0.769225 21 O -0.864688 22 C 1.195012 23 O -0.769241 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1863.4763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3159 Y= -0.0004 Z= -2.2690 Tot= 6.7111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1006 YY= -85.0940 ZZ= -71.4867 XY= -0.0009 XZ= 0.4976 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5402 YY= -4.5335 ZZ= 9.0737 XY= -0.0009 XZ= 0.4976 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1327 YYY= -0.0049 ZZZ= 0.3784 XYY= 31.7948 XXY= 0.0034 XXZ= -12.6650 XZZ= -9.4643 YZZ= -0.0006 YYZ= -2.9083 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.5864 YYYY= -860.8491 ZZZZ= -368.3418 XXXY= -0.0101 XXXZ= 4.6923 YYYX= -0.0024 YYYZ= -0.0022 ZZZX= -24.7299 ZZZY= -0.0036 XXYY= -394.5026 XXZZ= -276.8204 YYZZ= -179.7675 XXYZ= 0.0008 YYXZ= -2.3032 ZZXY= 0.0014 N-N= 8.247121781465D+02 E-N=-3.066576795927D+03 KE= 6.044502112883D+02 Exact polarizability: 93.890 -0.001 108.777 -0.025 0.000 82.188 Approx polarizability: 81.101 -0.002 118.984 0.672 0.001 88.452 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 --- -643.5484 -5.8295 -3.2185 -0.0006 -0.0004 0.0007 Low frequencies --- 2.8343 64.7753 142.0530 ****** 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 -- -643.5484 64.7741 142.0530 Red. masses -- 7.6064 4.1858 7.2167 Frc consts -- 1.8561 0.0103 0.0858 IR Inten -- 36.6215 2.2395 0.6310 Raman Activ -- 83.5545 0.7500 2.3582 Depolar (P) -- 0.5925 0.7500 0.7500 Depolar (U) -- 0.7441 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.11 -0.25 0.02 0.06 -0.03 -0.02 -0.17 0.04 2 6 0.25 0.10 0.27 0.08 0.03 -0.12 -0.12 0.06 -0.07 3 6 0.25 -0.10 0.27 -0.08 0.03 0.12 0.12 0.06 0.07 4 6 -0.26 -0.11 -0.25 -0.02 0.06 0.03 0.02 -0.17 -0.04 5 1 0.21 -0.04 0.15 0.07 0.11 -0.04 -0.02 -0.23 0.08 6 1 0.21 0.04 0.15 -0.07 0.11 0.04 0.02 -0.23 -0.08 7 6 0.01 0.09 -0.04 0.06 0.15 -0.05 -0.07 0.09 -0.04 8 1 -0.21 0.00 -0.14 0.11 0.26 -0.09 -0.15 0.08 -0.09 9 6 0.01 -0.09 -0.05 -0.06 0.15 0.05 0.07 0.09 0.04 10 1 -0.21 0.00 -0.14 -0.11 0.26 0.09 0.15 0.08 0.09 11 1 0.11 -0.06 0.11 -0.16 0.04 0.19 0.26 0.04 0.15 12 1 0.11 0.06 0.11 0.16 0.04 -0.19 -0.26 0.04 -0.15 13 6 -0.01 0.00 0.01 0.00 -0.11 0.13 0.02 0.14 -0.03 14 1 -0.12 -0.01 0.01 0.09 -0.28 0.19 -0.08 0.16 -0.03 15 1 0.07 0.03 -0.14 -0.04 -0.04 0.28 0.07 0.14 -0.14 16 6 -0.01 0.00 0.01 0.00 -0.11 -0.13 -0.02 0.13 0.03 17 1 -0.12 0.01 0.01 -0.09 -0.28 -0.19 0.08 0.16 0.03 18 1 0.07 -0.03 -0.14 0.04 -0.04 -0.28 -0.07 0.14 0.14 19 6 -0.02 0.01 0.00 0.02 -0.02 -0.09 -0.12 -0.08 -0.03 20 8 0.02 0.00 0.00 0.03 -0.05 -0.18 -0.32 -0.02 -0.15 21 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 22 6 -0.02 -0.01 0.00 -0.02 -0.02 0.09 0.12 -0.08 0.03 23 8 0.02 0.00 0.00 -0.03 -0.05 0.18 0.32 -0.02 0.15 4 5 6 A A A Frequencies -- 152.5801 191.7508 200.0229 Red. masses -- 6.9919 14.8747 2.2405 Frc consts -- 0.0959 0.3222 0.0528 IR Inten -- 6.0903 1.0207 0.8971 Raman Activ -- 0.7420 0.2312 0.6870 Depolar (P) -- 0.2349 0.3716 0.7500 Depolar (U) -- 0.3805 0.5418 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.16 0.00 0.00 0.04 0.00 0.01 -0.01 2 6 0.14 0.01 0.06 0.03 0.00 0.00 -0.09 -0.05 -0.01 3 6 0.14 -0.01 0.06 0.03 0.00 0.00 0.09 -0.05 0.01 4 6 0.03 0.00 0.16 0.00 0.00 0.04 0.00 0.01 0.01 5 1 0.06 0.01 0.17 0.08 -0.01 0.10 0.01 0.02 -0.01 6 1 0.06 -0.01 0.17 0.08 0.01 0.10 -0.01 0.02 0.01 7 6 0.25 0.00 0.10 0.08 0.00 0.02 -0.01 -0.08 0.01 8 1 0.35 0.00 0.17 0.10 0.01 0.04 0.01 -0.10 0.03 9 6 0.25 0.00 0.10 0.08 0.00 0.02 0.01 -0.08 -0.01 10 1 0.35 0.00 0.17 0.10 -0.01 0.04 -0.01 -0.10 -0.03 11 1 0.16 -0.01 0.09 0.00 0.01 0.00 0.12 -0.05 -0.03 12 1 0.16 0.01 0.09 0.00 -0.01 0.00 -0.12 -0.05 0.03 13 6 0.05 0.00 -0.07 0.01 0.00 -0.03 0.13 0.02 0.13 14 1 -0.06 0.00 -0.06 -0.02 0.00 -0.03 0.39 -0.14 0.18 15 1 0.10 0.00 -0.17 0.02 0.00 -0.06 0.11 0.25 0.37 16 6 0.05 0.00 -0.07 0.01 0.00 -0.03 -0.13 0.02 -0.13 17 1 -0.06 0.00 -0.06 -0.02 0.00 -0.03 -0.39 -0.14 -0.18 18 1 0.10 0.00 -0.17 0.02 0.00 -0.06 -0.11 0.25 -0.37 19 6 -0.11 0.01 -0.01 -0.09 -0.01 -0.05 0.00 0.03 0.00 20 8 -0.23 0.02 -0.16 0.24 -0.06 0.28 -0.02 0.04 0.01 21 8 -0.17 0.00 -0.06 -0.55 0.00 -0.55 0.00 0.04 0.00 22 6 -0.11 -0.01 -0.01 -0.09 0.01 -0.05 0.00 0.03 0.00 23 8 -0.23 -0.02 -0.16 0.24 0.06 0.28 0.02 0.04 -0.01 7 8 9 A A A Frequencies -- 260.7054 262.7831 405.2318 Red. masses -- 3.6228 3.9792 3.3713 Frc consts -- 0.1451 0.1619 0.3262 IR Inten -- 0.9988 4.2602 0.7988 Raman Activ -- 1.5990 4.9868 12.0334 Depolar (P) -- 0.7500 0.6490 0.4777 Depolar (U) -- 0.8571 0.7872 0.6466 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.05 -0.04 -0.01 0.03 -0.09 -0.01 -0.16 2 6 0.19 0.09 0.16 0.09 0.00 -0.10 -0.10 -0.02 -0.05 3 6 -0.19 0.09 -0.16 0.08 0.00 -0.10 -0.10 0.02 -0.05 4 6 -0.03 -0.07 -0.05 -0.04 0.01 0.02 -0.09 0.01 -0.16 5 1 -0.03 -0.08 0.02 -0.08 0.00 -0.01 -0.11 0.00 -0.18 6 1 0.03 -0.08 -0.02 -0.08 -0.01 -0.01 -0.11 0.00 -0.18 7 6 0.11 0.01 0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 8 1 0.21 0.01 0.15 -0.18 0.00 -0.24 0.34 -0.01 0.21 9 6 -0.11 0.01 -0.08 -0.06 0.00 -0.15 0.18 0.00 0.08 10 1 -0.20 0.01 -0.15 -0.18 0.00 -0.24 0.34 0.01 0.21 11 1 -0.22 0.10 -0.23 0.10 0.00 -0.12 -0.17 0.03 -0.09 12 1 0.21 0.10 0.24 0.11 0.00 -0.12 -0.17 -0.03 -0.09 13 6 0.00 0.08 0.06 0.23 0.00 0.09 0.03 -0.01 0.11 14 1 0.25 0.01 0.07 0.40 0.00 0.08 0.22 -0.01 0.10 15 1 -0.11 0.11 0.32 0.14 -0.01 0.26 -0.06 0.01 0.30 16 6 0.00 0.08 -0.06 0.23 0.00 0.09 0.03 0.01 0.11 17 1 -0.26 0.01 -0.07 0.39 0.00 0.08 0.22 0.01 0.10 18 1 0.11 0.11 -0.33 0.15 0.01 0.26 -0.06 -0.01 0.30 19 6 -0.04 -0.05 0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 20 8 -0.06 -0.04 0.03 -0.10 0.02 0.07 -0.03 0.02 0.05 21 8 0.00 -0.04 0.00 -0.06 0.00 0.02 0.05 0.00 -0.02 22 6 0.04 -0.05 -0.03 -0.06 0.00 0.04 -0.03 0.00 -0.05 23 8 0.06 -0.04 -0.03 -0.10 -0.02 0.07 -0.03 -0.02 0.05 10 11 12 A A A Frequencies -- 438.4176 491.9894 594.3487 Red. masses -- 9.3757 6.0633 5.4994 Frc consts -- 1.0618 0.8647 1.1446 IR Inten -- 13.0839 1.9459 1.4345 Raman Activ -- 1.2317 9.6819 2.2554 Depolar (P) -- 0.7465 0.7500 0.7500 Depolar (U) -- 0.8548 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.03 -0.09 0.22 -0.04 0.30 0.05 0.06 -0.05 2 6 0.04 0.00 0.07 0.00 -0.01 0.05 -0.11 0.06 0.12 3 6 0.04 0.00 0.07 0.00 -0.01 -0.05 0.11 0.06 -0.12 4 6 0.18 0.03 -0.09 -0.22 -0.04 -0.30 -0.05 0.06 0.05 5 1 0.27 0.01 -0.07 0.19 -0.20 0.41 0.09 0.16 -0.11 6 1 0.27 -0.01 -0.07 -0.19 -0.20 -0.41 -0.09 0.16 0.11 7 6 -0.06 0.00 0.02 -0.07 -0.01 0.00 -0.06 0.18 0.18 8 1 -0.09 0.01 -0.01 -0.15 -0.06 -0.02 0.00 0.04 0.31 9 6 -0.06 0.00 0.02 0.07 -0.01 0.00 0.06 0.18 -0.18 10 1 -0.09 -0.01 -0.01 0.15 -0.06 0.02 0.00 0.04 -0.31 11 1 0.12 -0.02 0.12 0.00 -0.02 0.00 -0.08 0.08 0.07 12 1 0.12 0.02 0.12 0.00 -0.02 0.00 0.08 0.08 -0.07 13 6 -0.05 0.00 -0.06 0.03 -0.07 -0.02 0.16 -0.20 -0.10 14 1 -0.20 0.00 -0.06 0.05 -0.06 -0.03 0.20 -0.15 -0.13 15 1 0.02 0.00 -0.21 0.03 -0.07 -0.01 0.18 -0.13 -0.08 16 6 -0.05 0.00 -0.06 -0.03 -0.07 0.02 -0.16 -0.20 0.10 17 1 -0.20 0.00 -0.06 -0.05 -0.06 0.03 -0.20 -0.15 0.13 18 1 0.02 0.00 -0.21 -0.03 -0.07 0.01 -0.18 -0.13 0.08 19 6 0.08 0.02 -0.09 0.12 0.07 0.16 0.02 -0.05 -0.03 20 8 -0.25 0.22 0.25 0.03 0.04 -0.14 -0.08 0.00 0.06 21 8 0.21 0.00 -0.24 0.00 0.06 0.00 0.00 -0.06 0.00 22 6 0.08 -0.02 -0.09 -0.12 0.07 -0.16 -0.02 -0.05 0.03 23 8 -0.25 -0.22 0.25 -0.03 0.04 0.14 0.08 0.00 -0.06 13 14 15 A A A Frequencies -- 618.3937 636.3587 649.5200 Red. masses -- 2.7274 5.6476 4.4127 Frc consts -- 0.6145 1.3475 1.0968 IR Inten -- 0.1339 0.0790 5.3353 Raman Activ -- 3.7704 13.8432 2.0687 Depolar (P) -- 0.7500 0.2675 0.7500 Depolar (U) -- 0.8571 0.4221 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.03 0.06 0.02 0.06 0.19 0.12 0.01 2 6 -0.10 -0.03 -0.06 -0.03 0.29 -0.02 -0.01 -0.04 -0.08 3 6 0.10 -0.03 0.06 -0.03 -0.29 -0.02 0.01 -0.04 0.08 4 6 0.05 -0.04 -0.03 0.06 -0.02 0.06 -0.19 0.12 -0.01 5 1 -0.05 -0.14 0.11 0.14 -0.01 0.14 0.38 0.28 -0.03 6 1 0.05 -0.14 -0.11 0.14 0.01 0.14 -0.38 0.28 0.03 7 6 0.20 0.02 0.10 0.12 0.03 -0.20 0.12 -0.06 -0.02 8 1 0.48 0.07 0.27 0.04 -0.20 -0.09 0.25 0.02 0.02 9 6 -0.20 0.02 -0.10 0.12 -0.03 -0.20 -0.12 -0.06 0.02 10 1 -0.48 0.07 -0.27 0.04 0.20 -0.09 -0.25 0.02 -0.02 11 1 0.03 -0.02 0.02 -0.17 -0.27 -0.05 0.02 -0.03 -0.03 12 1 -0.03 -0.02 -0.02 -0.17 0.27 -0.05 -0.02 -0.03 0.03 13 6 0.04 0.01 -0.01 -0.16 -0.06 0.12 -0.04 0.05 0.02 14 1 -0.14 0.05 -0.02 0.09 0.02 0.08 -0.19 0.07 0.02 15 1 0.13 0.02 -0.21 -0.15 0.11 0.22 0.02 0.02 -0.14 16 6 -0.04 0.01 0.02 -0.16 0.06 0.12 0.04 0.05 -0.02 17 1 0.14 0.05 0.02 0.09 -0.02 0.08 0.19 0.07 -0.02 18 1 -0.13 0.02 0.21 -0.15 -0.11 0.22 -0.02 0.02 0.14 19 6 -0.02 0.03 0.04 0.04 0.05 0.04 0.15 -0.09 -0.04 20 8 0.04 -0.01 -0.04 0.00 0.07 -0.01 -0.13 0.04 0.08 21 8 0.00 0.04 0.00 -0.03 0.00 -0.01 0.00 -0.10 0.00 22 6 0.02 0.03 -0.04 0.04 -0.05 0.04 -0.15 -0.09 0.04 23 8 -0.04 -0.01 0.04 0.00 -0.07 -0.01 0.13 0.04 -0.08 16 17 18 A A A Frequencies -- 684.6629 799.8476 815.9357 Red. masses -- 10.3741 8.4743 3.2350 Frc consts -- 2.8652 3.1942 1.2689 IR Inten -- 2.7295 15.0910 59.0415 Raman Activ -- 11.0622 0.5311 2.4716 Depolar (P) -- 0.1368 0.7500 0.3527 Depolar (U) -- 0.2407 0.8571 0.5215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.05 -0.13 0.36 0.14 0.04 0.01 0.04 2 6 -0.02 -0.11 -0.01 -0.02 0.00 -0.02 -0.01 0.00 0.00 3 6 -0.02 0.11 -0.01 0.02 0.00 0.02 -0.01 0.00 0.00 4 6 0.00 -0.05 -0.05 0.13 0.36 -0.14 0.04 -0.01 0.05 5 1 -0.21 -0.22 0.07 -0.04 0.31 0.24 0.42 -0.03 0.29 6 1 -0.21 0.22 0.07 0.04 0.31 -0.24 0.42 0.03 0.29 7 6 -0.02 0.00 0.06 -0.01 -0.03 -0.02 0.04 0.01 0.01 8 1 -0.05 0.07 -0.01 -0.03 -0.03 -0.04 -0.22 -0.04 -0.14 9 6 -0.02 0.00 0.06 0.01 -0.03 0.02 0.04 -0.01 0.01 10 1 -0.05 -0.07 -0.01 0.03 -0.03 0.04 -0.22 0.04 -0.14 11 1 -0.11 0.14 -0.11 -0.07 0.02 -0.09 -0.22 0.05 -0.12 12 1 -0.11 -0.14 -0.11 0.07 0.02 0.09 -0.22 -0.05 -0.12 13 6 0.04 0.02 -0.03 0.00 0.00 0.02 0.02 -0.03 -0.01 14 1 0.01 -0.02 -0.01 -0.05 -0.02 0.02 -0.01 -0.01 -0.02 15 1 0.01 -0.02 0.00 0.03 0.00 -0.03 0.03 -0.03 -0.04 16 6 0.04 -0.02 -0.03 0.00 0.00 -0.02 0.02 0.03 -0.01 17 1 0.01 0.02 -0.01 0.05 -0.02 -0.02 -0.01 0.01 -0.02 18 1 0.01 0.02 0.00 -0.03 0.00 0.03 0.03 0.03 -0.04 19 6 0.04 0.35 0.07 -0.17 -0.04 0.26 -0.18 0.04 -0.20 20 8 0.10 0.39 -0.07 -0.08 -0.22 0.01 0.05 0.01 0.05 21 8 -0.23 0.00 0.12 0.00 -0.03 0.00 0.05 0.00 0.13 22 6 0.04 -0.35 0.07 0.17 -0.04 -0.26 -0.18 -0.04 -0.20 23 8 0.10 -0.39 -0.07 0.08 -0.22 -0.01 0.05 -0.01 0.05 19 20 21 A A A Frequencies -- 832.2530 844.5277 862.4972 Red. masses -- 1.4293 7.7594 3.4920 Frc consts -- 0.5833 3.2607 1.5305 IR Inten -- 20.7666 0.2407 2.9868 Raman Activ -- 8.1289 13.4821 19.7755 Depolar (P) -- 0.2228 0.7500 0.0034 Depolar (U) -- 0.3644 0.8571 0.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.15 -0.02 -0.19 0.00 0.02 0.01 2 6 0.01 0.05 0.01 0.01 0.01 0.01 0.08 -0.16 -0.05 3 6 0.01 -0.05 0.01 -0.01 0.01 -0.01 0.08 0.16 -0.05 4 6 0.02 0.03 -0.01 0.15 -0.02 0.19 0.00 -0.02 0.01 5 1 -0.16 -0.01 -0.12 -0.33 -0.05 -0.27 0.23 -0.03 0.18 6 1 -0.16 0.01 -0.12 0.33 -0.05 0.27 0.23 0.03 0.18 7 6 -0.05 -0.02 -0.03 0.00 0.02 0.02 0.03 0.00 -0.07 8 1 0.35 0.02 0.23 -0.04 0.00 0.00 0.08 0.09 -0.11 9 6 -0.05 0.02 -0.03 0.00 0.02 -0.02 0.03 0.00 -0.07 10 1 0.35 -0.02 0.23 0.04 0.00 0.00 0.08 -0.09 -0.11 11 1 0.41 -0.13 0.29 0.00 0.01 -0.01 0.32 0.14 -0.13 12 1 0.41 0.13 0.29 0.00 0.01 0.01 0.32 -0.14 -0.13 13 6 0.00 0.02 0.01 -0.03 0.00 0.00 -0.15 0.20 0.09 14 1 0.00 0.04 0.00 0.04 -0.02 0.01 -0.02 0.15 0.11 15 1 0.00 0.00 -0.01 -0.07 -0.01 0.08 -0.18 0.21 0.17 16 6 0.00 -0.02 0.01 0.03 0.00 0.00 -0.15 -0.20 0.09 17 1 0.00 -0.04 0.00 -0.04 -0.02 -0.01 -0.02 -0.15 0.11 18 1 0.00 0.00 -0.01 0.07 -0.01 -0.08 -0.18 -0.21 0.17 19 6 -0.06 0.02 -0.06 0.34 -0.04 0.32 0.00 0.00 0.00 20 8 0.03 0.01 0.01 -0.08 0.04 -0.09 0.00 0.00 0.00 21 8 0.00 0.00 0.05 0.00 -0.01 0.00 0.01 0.00 0.00 22 6 -0.06 -0.02 -0.06 -0.34 -0.04 -0.32 0.00 0.00 0.00 23 8 0.03 -0.01 0.01 0.08 0.04 0.09 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 886.9613 932.1944 953.0635 Red. masses -- 1.2264 7.8836 1.7351 Frc consts -- 0.5685 4.0364 0.9286 IR Inten -- 24.0730 1.4233 7.1311 Raman Activ -- 5.7286 5.1670 3.1414 Depolar (P) -- 0.6637 0.6503 0.7500 Depolar (U) -- 0.7978 0.7881 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.29 -0.02 -0.28 -0.01 -0.02 -0.01 2 6 0.01 0.01 -0.01 -0.01 0.00 0.00 0.03 0.02 -0.02 3 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.02 0.02 4 6 0.00 0.01 0.00 0.29 0.02 -0.28 0.01 -0.02 0.01 5 1 -0.21 0.03 -0.15 0.39 -0.18 -0.12 -0.03 -0.02 -0.02 6 1 -0.21 -0.03 -0.15 0.39 0.18 -0.12 0.02 -0.02 0.02 7 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.11 8 1 -0.11 -0.06 -0.07 -0.01 -0.01 0.00 0.19 0.10 -0.05 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 0.11 10 1 -0.11 0.06 -0.07 -0.01 0.01 0.00 -0.19 0.10 0.05 11 1 -0.04 0.00 -0.08 -0.05 0.01 -0.03 -0.48 0.11 -0.29 12 1 -0.04 0.00 -0.08 -0.05 -0.01 -0.03 0.48 0.11 0.29 13 6 0.01 0.03 0.09 -0.01 0.00 0.01 0.13 0.00 -0.03 14 1 -0.35 0.33 -0.02 -0.09 0.07 -0.01 -0.02 0.08 -0.06 15 1 0.10 -0.24 -0.31 0.02 -0.04 -0.09 0.21 0.04 -0.18 16 6 0.01 -0.03 0.09 -0.01 0.00 0.01 -0.13 0.00 0.03 17 1 -0.35 -0.33 -0.02 -0.09 -0.07 -0.01 0.02 0.08 0.06 18 1 0.10 0.24 -0.31 0.02 0.04 -0.09 -0.21 0.04 0.18 19 6 -0.01 0.00 -0.01 0.01 -0.07 0.09 0.01 0.00 0.01 20 8 0.00 0.00 0.00 -0.07 -0.09 0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.31 0.00 0.26 0.00 0.00 0.00 22 6 -0.01 0.00 -0.01 0.01 0.07 0.09 -0.01 0.00 -0.01 23 8 0.00 0.00 0.00 -0.07 0.09 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 961.0668 961.9018 1014.1237 Red. masses -- 2.3674 1.2667 7.5516 Frc consts -- 1.2884 0.6905 4.5758 IR Inten -- 0.6009 69.6742 95.4893 Raman Activ -- 3.0717 10.5348 0.2224 Depolar (P) -- 0.7498 0.4153 0.7500 Depolar (U) -- 0.8570 0.5869 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.04 0.02 0.00 0.15 -0.05 -0.12 2 6 -0.10 0.16 0.01 -0.05 0.00 -0.01 -0.01 0.03 0.00 3 6 0.10 0.16 0.00 -0.05 0.00 -0.01 0.01 0.03 0.00 4 6 0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.15 -0.05 0.12 5 1 0.04 -0.06 0.07 0.37 -0.08 0.32 0.26 0.27 -0.34 6 1 -0.05 -0.06 -0.08 0.37 0.08 0.32 -0.26 0.27 0.34 7 6 -0.04 -0.07 -0.01 -0.04 0.01 -0.03 0.02 -0.01 -0.01 8 1 0.12 -0.20 0.20 0.32 0.06 0.19 0.02 -0.02 -0.01 9 6 0.04 -0.07 0.01 -0.04 -0.01 -0.03 -0.02 -0.01 0.01 10 1 -0.13 -0.20 -0.21 0.32 -0.06 0.19 -0.02 -0.02 0.01 11 1 -0.09 0.22 -0.31 -0.04 0.00 -0.02 0.05 0.03 -0.03 12 1 0.09 0.22 0.31 -0.04 0.00 -0.01 -0.05 0.03 0.03 13 6 -0.08 -0.05 0.09 0.05 0.00 0.01 0.00 -0.01 0.01 14 1 -0.27 -0.21 0.16 -0.09 0.17 -0.05 -0.06 -0.02 0.02 15 1 -0.07 -0.17 0.00 0.03 -0.21 -0.12 0.01 -0.04 -0.04 16 6 0.08 -0.05 -0.09 0.05 0.00 0.01 0.00 -0.01 -0.01 17 1 0.27 -0.20 -0.16 -0.09 -0.17 -0.05 0.06 -0.02 -0.02 18 1 0.07 -0.18 0.01 0.03 0.20 -0.12 -0.01 -0.04 0.04 19 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.12 0.03 20 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 -0.02 21 8 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.54 0.00 22 6 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 -0.12 -0.03 23 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.17 0.02 28 29 30 A A A Frequencies -- 1073.0212 1073.5201 1105.6490 Red. masses -- 2.8630 1.5521 2.1451 Frc consts -- 1.9422 1.0539 1.5450 IR Inten -- 9.6160 16.1472 30.7309 Raman Activ -- 8.8377 8.9829 0.0224 Depolar (P) -- 0.2971 0.7497 0.7500 Depolar (U) -- 0.4581 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.07 -0.01 0.01 -0.07 0.02 0.00 2 6 -0.01 0.14 -0.02 0.01 0.06 0.02 0.01 0.11 0.00 3 6 -0.01 -0.14 -0.02 -0.01 0.06 -0.02 -0.01 0.11 0.00 4 6 0.01 -0.01 0.01 -0.07 -0.01 -0.01 0.07 0.02 0.00 5 1 -0.03 0.09 -0.08 -0.38 0.15 -0.39 0.22 -0.14 0.29 6 1 -0.01 -0.08 -0.06 0.38 0.15 0.39 -0.22 -0.14 -0.29 7 6 -0.05 0.12 0.10 0.05 -0.03 -0.03 0.13 -0.05 -0.04 8 1 -0.04 0.13 0.12 -0.07 -0.03 -0.12 -0.32 -0.11 -0.32 9 6 -0.05 -0.13 0.10 -0.05 -0.03 0.03 -0.13 -0.05 0.04 10 1 -0.04 -0.13 0.13 0.07 -0.03 0.12 0.32 -0.11 0.32 11 1 -0.03 -0.11 -0.44 0.27 0.01 0.10 0.21 0.07 0.08 12 1 -0.05 0.11 -0.44 -0.27 0.01 -0.08 -0.21 0.07 -0.08 13 6 0.04 0.17 -0.05 0.05 -0.03 0.02 0.06 -0.04 -0.07 14 1 0.18 0.24 -0.08 -0.15 -0.03 0.03 0.10 -0.06 -0.07 15 1 0.06 0.24 -0.03 0.10 -0.06 -0.12 0.01 -0.06 0.03 16 6 0.04 -0.18 -0.05 -0.05 -0.02 -0.02 -0.06 -0.04 0.07 17 1 0.19 -0.24 -0.08 0.15 -0.02 -0.03 -0.10 -0.06 0.07 18 1 0.05 -0.25 -0.02 -0.10 -0.05 0.12 -0.01 -0.06 -0.03 19 6 -0.01 0.00 -0.01 -0.05 0.03 0.04 0.04 -0.03 -0.04 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 0.03 0.00 22 6 0.00 0.00 -0.01 0.05 0.03 -0.04 -0.04 -0.03 0.04 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1120.1032 1148.3429 1164.5909 Red. masses -- 1.3555 1.5197 1.4027 Frc consts -- 1.0020 1.1807 1.1208 IR Inten -- 5.4456 0.3419 18.3877 Raman Activ -- 1.4551 0.9123 18.0940 Depolar (P) -- 0.1745 0.7500 0.3022 Depolar (U) -- 0.2972 0.8571 0.4641 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.02 -0.01 0.02 0.03 -0.03 0.07 0.02 2 6 0.07 -0.02 0.02 0.00 0.04 0.00 -0.05 -0.01 0.01 3 6 0.07 0.02 0.02 0.00 0.04 0.00 -0.05 0.01 0.01 4 6 0.02 -0.04 0.02 0.01 0.02 -0.03 -0.03 -0.07 0.02 5 1 -0.04 0.27 -0.21 -0.17 -0.01 -0.04 0.25 0.54 -0.22 6 1 -0.04 -0.27 -0.21 0.17 -0.01 0.04 0.25 -0.54 -0.22 7 6 -0.05 0.01 -0.03 -0.03 -0.03 -0.08 0.02 -0.02 -0.01 8 1 0.33 0.14 0.15 0.45 0.07 0.18 -0.09 -0.10 -0.04 9 6 -0.05 -0.01 -0.03 0.03 -0.03 0.08 0.02 0.02 -0.01 10 1 0.33 -0.14 0.15 -0.45 0.07 -0.18 -0.09 0.10 -0.04 11 1 -0.30 0.11 -0.29 0.24 -0.01 0.12 0.09 -0.03 0.20 12 1 -0.30 -0.11 -0.29 -0.24 -0.01 -0.12 0.09 0.03 0.20 13 6 -0.02 -0.05 0.02 -0.02 -0.02 -0.10 0.02 0.03 -0.02 14 1 -0.08 -0.12 0.05 0.25 -0.07 -0.08 0.04 0.07 -0.03 15 1 0.02 0.03 -0.01 -0.14 0.03 0.20 -0.02 -0.05 0.01 16 6 -0.02 0.05 0.02 0.02 -0.02 0.10 0.02 -0.03 -0.02 17 1 -0.08 0.12 0.05 -0.25 -0.07 0.08 0.04 -0.07 -0.03 18 1 0.02 -0.03 -0.01 0.14 0.03 -0.20 -0.02 0.05 0.01 19 6 0.00 0.00 -0.02 0.02 -0.02 -0.02 0.05 -0.02 -0.03 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 21 8 -0.01 0.00 0.02 0.00 0.02 0.00 -0.05 0.00 0.04 22 6 0.00 0.00 -0.02 -0.02 -0.02 0.02 0.05 0.02 -0.03 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1167.3706 1182.2032 1186.0355 Red. masses -- 2.4066 1.8500 1.6195 Frc consts -- 1.9323 1.5234 1.3422 IR Inten -- 65.0694 1.5794 1.8817 Raman Activ -- 0.9699 9.8506 1.3252 Depolar (P) -- 0.7500 0.3905 0.7500 Depolar (U) -- 0.8571 0.5616 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.12 0.01 -0.01 0.00 -0.04 0.01 -0.02 2 6 0.01 -0.03 0.01 -0.01 -0.01 0.08 0.09 0.01 0.05 3 6 -0.01 -0.03 -0.01 -0.02 0.01 0.08 -0.09 0.01 -0.05 4 6 0.05 0.05 -0.12 0.01 0.01 0.00 0.04 0.01 0.02 5 1 -0.60 -0.14 -0.02 -0.09 -0.09 0.01 0.19 -0.08 0.18 6 1 0.60 -0.14 0.02 -0.09 0.09 0.01 -0.19 -0.08 -0.18 7 6 0.00 0.02 0.03 0.00 -0.11 -0.07 -0.06 -0.01 -0.02 8 1 -0.11 0.01 -0.04 0.08 -0.37 0.15 0.23 0.03 0.16 9 6 0.00 0.02 -0.03 0.00 0.11 -0.07 0.06 -0.01 0.02 10 1 0.11 0.01 0.04 0.07 0.37 0.15 -0.23 0.03 -0.16 11 1 -0.06 -0.02 -0.05 -0.42 0.07 0.11 0.32 -0.08 0.24 12 1 0.06 -0.02 0.05 -0.42 -0.07 0.11 -0.32 -0.08 -0.24 13 6 0.02 0.01 0.05 0.03 0.11 -0.03 0.07 0.00 0.08 14 1 -0.13 0.03 0.04 0.07 0.08 -0.02 -0.23 0.11 0.04 15 1 0.07 -0.01 -0.08 0.09 0.25 -0.04 0.16 -0.09 -0.21 16 6 -0.02 0.01 -0.05 0.03 -0.11 -0.03 -0.07 0.00 -0.08 17 1 0.13 0.03 -0.04 0.07 -0.08 -0.02 0.23 0.11 -0.04 18 1 -0.07 -0.01 0.08 0.09 -0.25 -0.04 -0.16 -0.09 0.21 19 6 0.10 -0.09 -0.12 -0.01 0.01 0.00 0.01 -0.01 0.00 20 8 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.09 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 22 6 -0.10 -0.09 0.12 -0.01 -0.01 0.00 -0.01 -0.01 0.00 23 8 0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1301.7919 1310.6975 1325.1099 Red. masses -- 1.2278 2.4217 1.4277 Frc consts -- 1.2260 2.4512 1.4770 IR Inten -- 1.8007 234.5959 84.8064 Raman Activ -- 12.0502 49.6117 2.7279 Depolar (P) -- 0.7500 0.2582 0.2462 Depolar (U) -- 0.8571 0.4105 0.3951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 0.05 -0.03 0.02 0.02 -0.03 2 6 -0.03 -0.04 0.06 -0.02 -0.01 0.03 -0.01 0.00 -0.01 3 6 0.03 -0.04 -0.06 -0.02 0.01 0.03 -0.01 0.00 -0.01 4 6 0.01 0.00 0.00 0.07 -0.05 -0.03 0.02 -0.02 -0.03 5 1 0.05 -0.01 0.03 0.02 0.17 -0.16 0.14 0.14 -0.06 6 1 -0.05 -0.01 -0.03 0.02 -0.17 -0.16 0.14 -0.14 -0.06 7 6 0.01 0.04 -0.03 0.02 0.04 -0.02 0.00 -0.02 0.01 8 1 0.07 0.35 -0.21 0.06 0.37 -0.22 -0.09 -0.38 0.20 9 6 -0.01 0.04 0.03 0.02 -0.04 -0.02 0.00 0.02 0.01 10 1 -0.07 0.35 0.21 0.06 -0.37 -0.22 -0.09 0.39 0.20 11 1 0.29 -0.05 -0.46 -0.18 0.02 0.31 0.26 -0.02 -0.29 12 1 -0.29 -0.06 0.46 -0.18 -0.02 0.31 0.26 0.02 -0.29 13 6 -0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 0.00 0.00 14 1 -0.02 -0.03 0.02 0.11 0.19 -0.08 -0.14 -0.25 0.10 15 1 -0.03 -0.09 0.00 -0.05 -0.05 0.04 0.02 -0.02 -0.03 16 6 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 17 1 0.02 -0.04 -0.02 0.11 -0.19 -0.08 -0.14 0.25 0.10 18 1 0.03 -0.09 0.00 -0.05 0.05 0.04 0.02 0.02 -0.03 19 6 0.00 0.00 0.00 -0.14 0.07 0.12 -0.08 0.04 0.08 20 8 0.00 0.00 0.00 0.02 -0.03 -0.02 0.01 -0.01 -0.01 21 8 0.00 0.00 0.00 0.09 0.00 -0.08 0.05 0.00 -0.05 22 6 0.00 0.00 0.00 -0.14 -0.07 0.12 -0.08 -0.04 0.08 23 8 0.00 0.00 0.00 0.02 0.03 -0.02 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1381.8386 1411.9763 1430.0994 Red. masses -- 1.1094 1.7973 1.0828 Frc consts -- 1.2481 2.1111 1.3048 IR Inten -- 4.0399 17.9429 1.2384 Raman Activ -- 10.0753 39.6213 5.5654 Depolar (P) -- 0.6883 0.2819 0.7500 Depolar (U) -- 0.8154 0.4398 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.03 0.08 0.00 -0.07 -0.02 0.00 -0.02 3 6 -0.03 -0.01 -0.03 0.08 0.00 -0.07 0.02 0.00 0.02 4 6 -0.02 0.01 -0.01 -0.02 0.03 -0.02 0.00 -0.01 -0.01 5 1 0.09 0.04 0.01 0.18 0.10 -0.02 0.00 0.06 -0.04 6 1 0.09 -0.04 0.01 0.18 -0.10 -0.02 0.00 0.06 0.04 7 6 0.01 0.01 0.00 -0.04 -0.07 0.07 0.01 0.00 -0.01 8 1 0.02 0.16 -0.09 -0.05 -0.13 0.10 0.00 -0.03 0.01 9 6 0.01 -0.01 0.00 -0.04 0.07 0.07 -0.01 0.00 0.01 10 1 0.02 -0.16 -0.09 -0.05 0.13 0.10 0.00 -0.03 -0.01 11 1 -0.01 -0.03 0.14 -0.02 0.00 0.04 -0.03 0.01 0.01 12 1 -0.01 0.03 0.14 -0.02 0.00 0.04 0.03 0.01 -0.01 13 6 0.02 0.00 0.04 -0.06 -0.09 0.02 0.03 0.00 0.04 14 1 -0.18 -0.22 0.13 0.26 0.44 -0.19 0.14 0.45 -0.13 15 1 0.30 0.43 -0.23 0.12 0.25 -0.09 -0.18 -0.45 0.12 16 6 0.02 0.00 0.04 -0.06 0.09 0.02 -0.03 0.00 -0.04 17 1 -0.18 0.22 0.13 0.26 -0.45 -0.19 -0.13 0.45 0.13 18 1 0.30 -0.43 -0.23 0.12 -0.25 -0.09 0.18 -0.45 -0.12 19 6 0.00 0.00 0.01 -0.01 0.01 0.03 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1457.0032 1517.5180 1533.3077 Red. masses -- 1.6115 1.3726 1.4136 Frc consts -- 2.0156 1.8623 1.9581 IR Inten -- 0.0003 5.6399 2.8096 Raman Activ -- 0.5588 0.2012 0.5737 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 -0.10 -0.07 0.10 0.01 0.00 -0.01 -0.01 0.00 0.01 2 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 0.08 3 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 -0.08 4 6 0.10 -0.07 -0.10 -0.01 0.00 0.01 0.01 0.00 -0.01 5 1 0.26 0.58 -0.24 -0.01 -0.02 0.01 0.02 0.02 0.00 6 1 -0.26 0.58 0.24 0.01 -0.02 -0.01 -0.02 0.02 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.06 0.01 8 1 -0.01 -0.02 0.01 0.02 0.11 -0.04 0.09 0.42 -0.26 9 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.06 -0.01 10 1 0.01 -0.02 -0.01 -0.02 0.11 0.04 -0.09 0.42 0.26 11 1 0.02 0.00 0.00 -0.09 -0.02 0.11 -0.25 0.03 0.39 12 1 -0.02 0.00 0.00 0.09 -0.02 -0.11 0.25 0.03 -0.39 13 6 0.01 0.01 -0.01 0.07 0.09 -0.05 -0.04 -0.01 0.03 14 1 -0.03 -0.08 0.03 -0.21 -0.40 0.15 0.03 0.07 0.00 15 1 0.02 0.03 -0.01 -0.20 -0.40 0.14 0.03 0.07 -0.05 16 6 -0.01 0.01 0.01 -0.07 0.09 0.05 0.04 -0.01 -0.03 17 1 0.03 -0.08 -0.03 0.21 -0.40 -0.15 -0.03 0.07 0.00 18 1 -0.02 0.03 0.01 0.20 -0.40 -0.14 -0.03 0.07 0.05 19 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1549.3852 1606.7860 1653.3995 Red. masses -- 2.4005 1.7345 1.1185 Frc consts -- 3.3952 2.6384 1.8015 IR Inten -- 40.9202 5.1094 7.5967 Raman Activ -- 84.6174 2.3656 19.2282 Depolar (P) -- 0.3091 0.7379 0.7500 Depolar (U) -- 0.4722 0.8492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.19 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 0.03 -0.07 0.00 0.11 0.00 0.01 -0.02 3 6 -0.06 0.06 0.03 -0.07 0.00 0.11 0.00 0.01 0.02 4 6 0.04 -0.19 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 5 1 -0.32 -0.15 0.13 0.04 0.03 -0.05 0.01 0.00 0.00 6 1 -0.32 0.15 0.13 0.04 -0.03 -0.05 -0.01 0.00 0.00 7 6 0.01 0.08 -0.04 0.02 -0.09 -0.03 -0.01 -0.02 0.03 8 1 -0.02 -0.17 0.12 0.10 0.25 -0.24 0.01 0.10 -0.03 9 6 0.01 -0.08 -0.04 0.02 0.09 -0.03 0.01 -0.02 -0.03 10 1 -0.02 0.17 0.12 0.10 -0.25 -0.24 -0.01 0.10 0.03 11 1 0.21 0.04 -0.07 0.28 0.00 -0.44 0.02 0.01 -0.03 12 1 0.21 -0.04 -0.07 0.28 0.00 -0.44 -0.02 0.01 0.03 13 6 0.00 -0.07 0.01 0.01 -0.03 -0.01 0.04 -0.04 -0.03 14 1 0.09 0.24 -0.11 0.09 0.15 -0.09 -0.44 0.21 -0.08 15 1 0.17 0.30 -0.07 0.07 0.11 -0.02 -0.10 0.24 0.42 16 6 0.00 0.07 0.01 0.01 0.03 -0.01 -0.04 -0.04 0.03 17 1 0.09 -0.24 -0.11 0.09 -0.15 -0.09 0.44 0.21 0.08 18 1 0.17 -0.30 -0.07 0.07 -0.11 -0.02 0.10 0.24 -0.42 19 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1661.6695 1685.3977 1721.6613 Red. masses -- 2.7292 1.2854 2.9304 Frc consts -- 4.4399 2.1512 5.1176 IR Inten -- 12.8213 4.9428 12.9150 Raman Activ -- 16.8528 18.5080 7.8250 Depolar (P) -- 0.5647 0.6601 0.7500 Depolar (U) -- 0.7218 0.7953 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.17 0.01 0.00 -0.05 0.01 0.01 0.00 0.00 2 6 -0.02 -0.07 0.05 -0.02 -0.03 0.03 0.09 0.07 -0.16 3 6 -0.02 0.07 0.05 -0.02 0.03 0.03 -0.09 0.07 0.16 4 6 -0.01 0.17 0.01 0.00 0.05 0.01 -0.01 0.00 0.00 5 1 0.12 0.07 -0.15 0.01 0.01 -0.05 -0.03 0.00 -0.02 6 1 0.12 -0.07 -0.15 0.01 -0.01 -0.05 0.03 0.00 0.02 7 6 0.02 0.18 -0.07 0.01 0.07 -0.03 -0.08 -0.11 0.17 8 1 -0.05 -0.22 0.17 -0.01 -0.08 0.06 0.01 0.46 -0.13 9 6 0.02 -0.18 -0.07 0.01 -0.07 -0.03 0.08 -0.11 -0.17 10 1 -0.05 0.22 0.17 -0.01 0.08 0.06 -0.01 0.46 0.13 11 1 0.00 0.07 0.07 0.00 0.04 0.01 0.16 0.09 -0.20 12 1 0.00 -0.07 0.07 0.00 -0.04 0.01 -0.16 0.09 0.20 13 6 0.03 -0.05 -0.02 -0.04 0.01 0.03 0.00 -0.01 -0.01 14 1 -0.26 0.24 -0.10 0.47 -0.15 0.05 0.27 0.00 -0.03 15 1 -0.03 0.25 0.29 0.12 -0.18 -0.42 0.06 -0.06 -0.17 16 6 0.03 0.05 -0.02 -0.04 -0.01 0.03 0.00 -0.01 0.01 17 1 -0.26 -0.24 -0.10 0.47 0.15 0.05 -0.27 0.00 0.03 18 1 -0.03 -0.25 0.29 0.12 0.18 -0.42 -0.06 -0.06 0.17 19 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.0019 2064.5837 3203.6298 Red. masses -- 12.7492 12.3282 1.0682 Frc consts -- 29.4485 30.9610 6.4591 IR Inten -- 655.9225 253.1136 14.9109 Raman Activ -- 21.6321 81.6078 53.4069 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 0.02 0.06 -0.02 -0.04 -0.05 0.02 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.02 0.06 0.02 -0.04 0.05 0.02 0.00 0.00 0.00 5 1 -0.06 -0.09 0.05 0.08 0.13 -0.03 0.00 0.00 0.00 6 1 0.06 -0.09 -0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 1 -0.05 0.00 0.00 0.04 0.01 0.00 0.00 0.02 0.00 12 1 0.05 0.00 0.00 0.04 -0.01 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 14 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.06 -0.19 15 1 -0.01 -0.01 0.01 0.01 0.02 0.00 0.58 -0.20 0.28 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 17 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.06 0.19 18 1 0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.58 -0.20 -0.28 19 6 -0.24 -0.51 0.15 0.20 0.54 -0.12 0.00 0.00 0.00 20 8 0.14 0.34 -0.08 -0.12 -0.31 0.07 0.00 0.00 0.00 21 8 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 6 0.24 -0.51 -0.15 0.20 -0.54 -0.12 0.00 0.00 0.00 23 8 -0.14 0.34 0.08 -0.12 0.31 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3222.7362 3245.0868 3267.5001 Red. masses -- 1.0643 1.0941 1.0986 Frc consts -- 6.5130 6.7881 6.9108 IR Inten -- 28.1397 8.5506 27.0714 Raman Activ -- 207.4594 32.5364 78.9681 Depolar (P) -- 0.1383 0.7500 0.7159 Depolar (U) -- 0.2430 0.8571 0.8344 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 6 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 12 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 13 6 -0.04 0.03 0.00 -0.02 -0.01 -0.06 -0.02 -0.01 -0.06 14 1 -0.03 -0.09 -0.26 0.03 0.24 0.64 0.03 0.23 0.61 15 1 0.56 -0.19 0.27 0.16 -0.06 0.06 0.23 -0.09 0.10 16 6 -0.04 -0.02 0.00 0.01 -0.01 0.06 -0.02 0.01 -0.06 17 1 -0.03 0.09 -0.26 -0.03 0.24 -0.64 0.03 -0.23 0.61 18 1 0.56 0.19 0.27 -0.16 -0.06 -0.06 0.23 0.09 0.10 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3351.4287 3355.5706 3369.8530 Red. masses -- 1.0868 1.0885 1.0929 Frc consts -- 7.1920 7.2210 7.3125 IR Inten -- 0.6431 0.6104 5.3746 Raman Activ -- 17.5518 98.5844 28.9130 Depolar (P) -- 0.7500 0.5608 0.7500 Depolar (U) -- 0.8571 0.7186 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 0.01 -0.05 0.00 -0.01 0.06 -0.01 0.00 -0.04 0.01 3 6 -0.01 -0.05 0.00 -0.01 -0.06 -0.01 0.00 -0.04 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 6 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 7 6 -0.02 0.02 0.02 0.01 -0.01 -0.02 0.02 -0.02 -0.04 8 1 0.22 -0.21 -0.30 -0.14 0.14 0.19 -0.28 0.27 0.40 9 6 0.02 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.02 0.04 10 1 -0.22 -0.21 0.31 -0.13 -0.13 0.19 0.28 0.27 -0.40 11 1 0.09 0.55 0.04 0.10 0.64 0.05 0.06 0.42 0.04 12 1 -0.08 0.55 -0.04 0.10 -0.64 0.05 -0.06 0.42 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3384.8231 3454.5219 3472.9011 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4108 7.6686 7.8196 IR Inten -- 3.2291 0.5726 2.1031 Raman Activ -- 149.4750 43.0740 76.4216 Depolar (P) -- 0.1579 0.7500 0.1333 Depolar (U) -- 0.2727 0.8571 0.2353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.04 -0.04 0.02 -0.04 -0.04 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 -0.04 0.04 0.02 0.04 -0.04 5 1 0.00 0.00 0.00 -0.28 0.42 0.49 -0.27 0.42 0.49 6 1 0.00 0.00 0.00 0.28 0.42 -0.49 -0.27 -0.42 0.49 7 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 -0.26 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 12 1 -0.04 0.26 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 15 1 0.01 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 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.199612016.407322683.44457 X 0.99983 0.00000 -0.01857 Y 0.00000 1.00000 0.00000 Z 0.01857 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) 0.05936 0.04295 0.03228 Rotational constants (GHZ): 1.23680 0.89503 0.67255 1 imaginary frequencies ignored. Zero-point vibrational energy 513192.5 (Joules/Mol) 122.65594 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.20 204.38 219.53 275.89 287.79 (Kelvin) 375.10 378.09 583.04 630.78 707.86 855.13 889.73 915.58 934.51 985.08 1150.80 1173.95 1197.42 1215.09 1240.94 1276.14 1341.22 1371.24 1382.76 1383.96 1459.10 1543.84 1544.55 1590.78 1611.58 1652.21 1675.58 1679.58 1700.92 1706.44 1872.99 1885.80 1906.54 1988.16 2031.52 2057.59 2096.30 2183.37 2206.09 2229.22 2311.80 2378.87 2390.77 2424.91 2477.08 2848.78 2970.47 4609.30 4636.79 4668.95 4701.20 4821.95 4827.91 4848.46 4870.00 4970.28 4996.72 Zero-point correction= 0.195465 (Hartree/Particle) Thermal correction to Energy= 0.204892 Thermal correction to Enthalpy= 0.205836 Thermal correction to Gibbs Free Energy= 0.160233 Sum of electronic and zero-point Energies= -605.414903 Sum of electronic and thermal Energies= -605.405476 Sum of electronic and thermal Enthalpies= -605.404532 Sum of electronic and thermal Free Energies= -605.450135 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.571 36.963 95.980 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.794 31.001 24.095 Vibration 1 0.597 1.971 4.306 Vibration 2 0.616 1.911 2.776 Vibration 3 0.619 1.900 2.640 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.840 2.133 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.643 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.268 0.678 Vibration 11 0.952 1.044 0.459 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198742D-73 -73.701710 -169.704458 Total V=0 0.160551D+17 16.205613 37.314803 Vib (Bot) 0.211561D-87 -87.674565 -201.878146 Vib (Bot) 1 0.318621D+01 0.503274 1.158832 Vib (Bot) 2 0.143061D+01 0.155521 0.358101 Vib (Bot) 3 0.132794D+01 0.123178 0.283627 Vib (Bot) 4 0.104308D+01 0.018320 0.042183 Vib (Bot) 5 0.996854D+00 -0.001369 -0.003151 Vib (Bot) 6 0.744765D+00 -0.127981 -0.294686 Vib (Bot) 7 0.738117D+00 -0.131875 -0.303653 Vib (Bot) 8 0.438147D+00 -0.358380 -0.825200 Vib (Bot) 9 0.394803D+00 -0.403619 -0.929368 Vib (Bot) 10 0.336426D+00 -0.473111 -1.089378 Vib (Bot) 11 0.252692D+00 -0.597409 -1.375585 Vib (Bot) 12 0.236886D+00 -0.625461 -1.440178 Vib (V=0) 0.170906D+03 2.232758 5.141115 Vib (V=0) 1 0.372520D+01 0.571150 1.315121 Vib (V=0) 2 0.201547D+01 0.304376 0.700851 Vib (V=0) 3 0.191895D+01 0.283064 0.651778 Vib (V=0) 4 0.165673D+01 0.219252 0.504846 Vib (V=0) 5 0.161522D+01 0.208232 0.479472 Vib (V=0) 6 0.139704D+01 0.145208 0.334353 Vib (V=0) 7 0.139153D+01 0.143491 0.330400 Vib (V=0) 8 0.116481D+01 0.066255 0.152558 Vib (V=0) 9 0.113708D+01 0.055791 0.128463 Vib (V=0) 10 0.110265D+01 0.042436 0.097713 Vib (V=0) 11 0.106023D+01 0.025398 0.058482 Vib (V=0) 12 0.105328D+01 0.022542 0.051906 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100586D+07 6.002539 13.821357 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025754 0.000125519 -0.000025590 2 6 0.000022668 -0.000180604 -0.000001599 3 6 0.000021787 0.000182156 -0.000004392 4 6 -0.000017835 -0.000110005 -0.000025382 5 1 -0.000059364 -0.000031833 0.000015968 6 1 -0.000060702 0.000031978 0.000015516 7 6 0.000074389 -0.000122887 -0.000037731 8 1 -0.000050342 -0.000033824 0.000017760 9 6 0.000077613 0.000118078 -0.000036022 10 1 -0.000048335 0.000034375 0.000018408 11 1 -0.000020157 -0.000026183 0.000035736 12 1 -0.000022115 0.000023230 0.000036621 13 6 -0.000058060 0.000120935 -0.000151083 14 1 0.000055348 0.000033715 0.000032252 15 1 0.000048563 -0.000042033 0.000071142 16 6 -0.000064313 -0.000128173 -0.000150520 17 1 0.000061135 -0.000035195 0.000030000 18 1 0.000046800 0.000047907 0.000069145 19 6 -0.000024311 0.000105042 0.000036560 20 8 0.000021097 -0.000040700 -0.000010127 21 8 0.000042467 0.000001113 0.000006029 22 6 -0.000062695 -0.000112742 0.000084881 23 8 0.000042116 0.000040132 -0.000027573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182156 RMS 0.000068229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202321 RMS 0.000022233 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 --- -0.01993 0.00035 0.00181 0.00328 0.00479 Eigenvalues --- 0.00480 0.00678 0.00729 0.00821 0.01130 Eigenvalues --- 0.01174 0.01261 0.01329 0.01388 0.01568 Eigenvalues --- 0.01821 0.01949 0.02238 0.02394 0.02609 Eigenvalues --- 0.02684 0.02794 0.02916 0.03033 0.03118 Eigenvalues --- 0.03893 0.04218 0.04860 0.05098 0.05518 Eigenvalues --- 0.05547 0.06438 0.07906 0.08389 0.10108 Eigenvalues --- 0.11127 0.11377 0.13393 0.15251 0.16215 Eigenvalues --- 0.17622 0.21670 0.25359 0.25965 0.27649 Eigenvalues --- 0.27705 0.27885 0.29194 0.29862 0.30180 Eigenvalues --- 0.30679 0.31944 0.35122 0.36266 0.36673 Eigenvalues --- 0.36690 0.37005 0.37973 0.40075 0.40285 Eigenvalues --- 0.50143 1.01368 1.02538 Eigenvectors required to have negative eigenvalues: R9 R1 R20 R5 R14 1 0.33666 0.33640 0.23806 0.23761 0.17377 R10 R4 R19 D89 R21 1 0.17333 0.13461 0.13455 0.13264 0.13244 Angle between quadratic step and forces= 69.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047759 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21618 0.00000 0.00000 -0.00023 -0.00023 4.21595 R2 2.58912 0.00017 0.00000 0.00014 0.00014 2.58926 R3 2.01276 0.00000 0.00000 -0.00005 -0.00005 2.01271 R4 5.24361 -0.00001 0.00000 0.00000 0.00000 5.24361 R5 4.93750 0.00002 0.00000 0.00110 0.00110 4.93860 R6 5.25940 -0.00001 0.00000 -0.00173 -0.00173 5.25767 R7 5.22790 -0.00002 0.00000 -0.00160 -0.00160 5.22629 R8 2.79818 0.00003 0.00000 0.00007 0.00007 2.79825 R9 4.21603 0.00000 0.00000 -0.00008 -0.00008 4.21595 R10 4.65142 -0.00001 0.00000 -0.00151 -0.00151 4.64991 R11 2.59039 0.00002 0.00000 -0.00005 -0.00005 2.59034 R12 2.02968 -0.00004 0.00000 -0.00007 -0.00007 2.02961 R13 2.86780 0.00004 0.00000 0.00024 0.00024 2.86804 R14 4.65127 -0.00001 0.00000 -0.00136 -0.00136 4.64991 R15 2.59039 0.00002 0.00000 -0.00005 -0.00005 2.59034 R16 2.02969 -0.00004 0.00000 -0.00008 -0.00008 2.02961 R17 2.86780 0.00004 0.00000 0.00024 0.00024 2.86804 R18 2.01276 0.00000 0.00000 -0.00005 -0.00005 2.01271 R19 5.24370 -0.00001 0.00000 -0.00009 -0.00009 5.24361 R20 4.93717 0.00003 0.00000 0.00143 0.00143 4.93860 R21 5.25947 -0.00001 0.00000 -0.00180 -0.00180 5.25767 R22 5.22860 -0.00002 0.00000 -0.00231 -0.00231 5.22629 R23 2.79817 0.00004 0.00000 0.00008 0.00008 2.79825 R24 5.14283 -0.00002 0.00000 -0.00381 -0.00381 5.13902 R25 5.14284 -0.00002 0.00000 -0.00382 -0.00382 5.13901 R26 2.02614 0.00000 0.00000 0.00001 0.00001 2.02614 R27 2.63805 0.00020 0.00000 0.00037 0.00037 2.63842 R28 2.02613 0.00001 0.00000 0.00001 0.00001 2.02614 R29 2.04417 -0.00001 0.00000 -0.00010 -0.00010 2.04407 R30 2.05040 -0.00003 0.00000 -0.00008 -0.00008 2.05031 R31 2.94769 0.00015 0.00000 0.00061 0.00061 2.94830 R32 2.04416 -0.00001 0.00000 -0.00009 -0.00009 2.04407 R33 2.05040 -0.00003 0.00000 -0.00009 -0.00009 2.05031 R34 2.25210 -0.00003 0.00000 -0.00005 -0.00005 2.25205 R35 2.63438 0.00005 0.00000 0.00012 0.00012 2.63450 R36 2.63436 0.00005 0.00000 0.00013 0.00013 2.63450 R37 2.25210 -0.00003 0.00000 -0.00005 -0.00005 2.25205 A1 1.87809 0.00001 0.00000 0.00013 0.00013 1.87822 A2 0.86580 0.00000 0.00000 0.00023 0.00023 0.86603 A3 1.64756 0.00000 0.00000 0.00006 0.00006 1.64762 A4 2.21584 -0.00001 0.00000 -0.00030 -0.00030 2.21554 A5 1.57555 0.00000 0.00000 -0.00006 -0.00006 1.57548 A6 2.29644 0.00000 0.00000 -0.00004 -0.00004 2.29640 A7 1.60481 0.00000 0.00000 0.00014 0.00014 1.60495 A8 1.74623 0.00001 0.00000 0.00047 0.00047 1.74670 A9 1.88795 -0.00001 0.00000 0.00003 0.00003 1.88798 A10 2.06850 0.00000 0.00000 -0.00059 -0.00059 2.06791 A11 1.31696 0.00000 0.00000 -0.00019 -0.00019 1.31677 A12 0.94453 -0.00001 0.00000 -0.00133 -0.00133 0.94321 A13 2.10256 0.00001 0.00000 0.00050 0.00050 2.10306 A14 0.80424 0.00000 0.00000 -0.00012 -0.00012 0.80412 A15 0.93478 0.00001 0.00000 0.00020 0.00020 0.93498 A16 1.30619 0.00000 0.00000 0.00022 0.00022 1.30641 A17 1.35184 0.00000 0.00000 0.00030 0.00030 1.35214 A18 0.84473 0.00000 0.00000 0.00013 0.00013 0.84486 A19 0.96543 -0.00001 0.00000 0.00005 0.00005 0.96547 A20 1.48101 0.00000 0.00000 -0.00005 -0.00005 1.48096 A21 2.22070 0.00001 0.00000 0.00038 0.00038 2.22108 A22 2.44639 0.00000 0.00000 -0.00001 -0.00001 2.44637 A23 2.15456 -0.00001 0.00000 0.00018 0.00018 2.15474 A24 1.44790 0.00003 0.00000 0.00095 0.00095 1.44885 A25 2.08005 0.00001 0.00000 -0.00010 -0.00010 2.07995 A26 2.09672 -0.00003 0.00000 0.00008 0.00008 2.09679 A27 2.03520 0.00002 0.00000 -0.00001 -0.00001 2.03519 A28 2.15445 -0.00001 0.00000 0.00028 0.00028 2.15474 A29 1.44787 0.00003 0.00000 0.00098 0.00098 1.44885 A30 2.08004 0.00001 0.00000 -0.00009 -0.00009 2.07995 A31 2.09680 -0.00003 0.00000 0.00000 0.00000 2.09679 A32 2.03516 0.00002 0.00000 0.00003 0.00003 2.03519 A33 1.87807 0.00002 0.00000 0.00015 0.00015 1.87822 A34 2.21583 -0.00001 0.00000 -0.00029 -0.00029 2.21554 A35 1.57538 0.00000 0.00000 0.00011 0.00011 1.57548 A36 2.29645 0.00000 0.00000 -0.00005 -0.00005 2.29640 A37 1.60497 0.00000 0.00000 -0.00002 -0.00002 1.60495 A38 1.74656 0.00001 0.00000 0.00014 0.00014 1.74670 A39 1.88794 -0.00001 0.00000 0.00004 0.00004 1.88798 A40 0.86572 0.00000 0.00000 0.00031 0.00031 0.86603 A41 1.64741 -0.00001 0.00000 0.00022 0.00022 1.64762 A42 2.06865 0.00000 0.00000 -0.00074 -0.00074 2.06791 A43 1.31720 0.00000 0.00000 -0.00043 -0.00043 1.31677 A44 0.94446 -0.00001 0.00000 -0.00125 -0.00125 0.94321 A45 2.10257 0.00001 0.00000 0.00049 0.00049 2.10306 A46 0.80425 0.00000 0.00000 -0.00014 -0.00014 0.80412 A47 0.93474 0.00001 0.00000 0.00024 0.00024 0.93498 A48 1.30610 0.00000 0.00000 0.00031 0.00031 1.30641 A49 1.35184 -0.00001 0.00000 0.00030 0.00030 1.35214 A50 0.84475 0.00000 0.00000 0.00011 0.00011 0.84486 A51 0.96535 -0.00001 0.00000 0.00012 0.00012 0.96547 A52 1.48073 0.00000 0.00000 0.00024 0.00024 1.48096 A53 2.22054 0.00000 0.00000 0.00053 0.00053 2.22108 A54 2.44602 0.00000 0.00000 0.00035 0.00035 2.44637 A55 2.09502 -0.00001 0.00000 -0.00012 -0.00012 2.09490 A56 2.07469 0.00001 0.00000 0.00020 0.00020 2.07489 A57 2.01570 0.00001 0.00000 0.00124 0.00124 2.01694 A58 1.56618 0.00000 0.00000 -0.00007 -0.00007 1.56611 A59 2.08548 0.00000 0.00000 0.00022 0.00022 2.08570 A60 1.56608 0.00000 0.00000 0.00003 0.00003 1.56611 A61 2.01572 0.00001 0.00000 0.00122 0.00122 2.01694 A62 2.07471 0.00001 0.00000 0.00018 0.00018 2.07489 A63 2.09500 -0.00001 0.00000 -0.00009 -0.00009 2.09490 A64 2.08547 0.00000 0.00000 0.00022 0.00022 2.08570 A65 2.76855 -0.00001 0.00000 0.00022 0.00021 2.76876 A66 1.53679 0.00000 0.00000 -0.00015 -0.00015 1.53664 A67 1.93139 -0.00003 0.00000 -0.00017 -0.00017 1.93122 A68 1.86521 -0.00002 0.00000 -0.00051 -0.00051 1.86469 A69 1.96291 0.00002 0.00000 0.00009 0.00009 1.96300 A70 0.98752 -0.00001 0.00000 -0.00029 -0.00029 0.98723 A71 2.60597 0.00000 0.00000 0.00079 0.00079 2.60677 A72 1.77279 0.00000 0.00000 -0.00018 -0.00018 1.77261 A73 1.86262 0.00000 0.00000 0.00061 0.00061 1.86323 A74 1.93811 0.00003 0.00000 0.00053 0.00053 1.93864 A75 1.89905 0.00000 0.00000 -0.00058 -0.00058 1.89847 A76 1.96294 0.00002 0.00000 0.00006 0.00006 1.96300 A77 1.93143 -0.00004 0.00000 -0.00021 -0.00021 1.93122 A78 1.86513 -0.00001 0.00000 -0.00044 -0.00044 1.86469 A79 1.53661 0.00000 0.00000 0.00004 0.00004 1.53664 A80 2.76852 0.00000 0.00000 0.00024 0.00024 2.76876 A81 1.77242 0.00000 0.00000 0.00019 0.00019 1.77261 A82 0.98777 -0.00001 0.00000 -0.00054 -0.00054 0.98723 A83 2.60632 0.00000 0.00000 0.00044 0.00044 2.60677 A84 1.93810 0.00003 0.00000 0.00054 0.00054 1.93864 A85 1.89908 0.00000 0.00000 -0.00061 -0.00061 1.89847 A86 1.86260 0.00000 0.00000 0.00063 0.00063 1.86323 A87 2.29233 0.00003 0.00000 0.00019 0.00019 2.29252 A88 1.85222 -0.00001 0.00000 -0.00009 -0.00009 1.85212 A89 2.13859 -0.00002 0.00000 -0.00009 -0.00009 2.13850 A90 1.93215 0.00004 0.00000 0.00010 0.00010 1.93225 A91 1.85223 -0.00002 0.00000 -0.00010 -0.00010 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3.00456 Item Value Threshold Converged? 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,-0.00001552,-0.00007439,0.00012289,0.00003773,0.00005034,0.00003382,- 0.00001776,-0.00007761,-0.00011808,0.00003602,0.00004834,-0.00003438,- 0.00001841,0.00002016,0.00002618,-0.00003574,0.00002211,-0.00002323,-0 .00003662,0.00005806,-0.00012093,0.00015108,-0.00005535,-0.00003372,-0 .00003225,-0.00004856,0.00004203,-0.00007114,0.00006431,0.00012817,0.0 0015052,-0.00006114,0.00003520,-0.00003000,-0.00004680,-0.00004791,-0. 00006914,0.00002431,-0.00010504,-0.00003656,-0.00002110,0.00004070,0.0 0001013,-0.00004247,-0.00000111,-0.00000603,0.00006270,0.00011274,-0.0 0008488,-0.00004212,-0.00004013,0.00002757|||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 3 minutes 21.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 13:05:58 2013.