Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38509/Gau-12458.inp -scrdir=/home/scan-user-1/run/38509/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 12459. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevB.01 12-Aug-2010 17-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5156698.cx1/rwf ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 3 B4 1 A3 2 D2 0 H 5 B5 3 A4 1 D3 0 H 5 B6 3 A5 1 D4 0 C 1 B7 3 A6 5 D5 0 H 8 B8 1 A7 3 D6 0 C 8 B9 1 A8 3 D7 0 H 10 B10 8 A9 1 D8 0 C 10 B11 8 A10 1 D9 0 H 12 B12 10 A11 8 D10 0 H 12 B13 10 A12 8 D11 0 C 10 B14 8 A13 1 D12 0 C 15 B15 10 A14 8 D13 0 H 15 B16 10 A15 8 D14 0 C 15 B17 10 A16 8 D15 0 H 16 B18 15 A17 10 D16 0 C 16 B19 15 A18 10 D17 0 O 20 B20 16 A19 15 D18 0 O 18 B21 15 A20 10 D19 0 O 20 B22 16 A21 15 D20 0 Variables: B1 1.09961 B2 1.38362 B3 1.10234 B4 1.48899 B5 1.12398 B6 1.12647 B7 1.40727 B8 1.09962 B9 1.38362 B10 1.10234 B11 1.48897 B12 1.12407 B13 1.12648 B14 2.2 B15 1.39869 B16 1.09207 B17 1.48932 B18 1.09205 B19 1.48938 B20 1.40993 B21 1.22016 B22 1.22017 A1 121.06754 A2 120.78137 A3 120.327 A4 110.36182 A5 107.11821 A6 118.293 A7 119.8281 A8 118.29576 A9 120.77849 A10 120.32966 A11 110.37607 A12 107.11689 A13 91.66384 A14 107.45854 A15 87.37369 A16 98.91149 A17 126.95355 A18 107.18199 A19 108.90355 A20 134.89456 A21 134.88459 D1 -1.13255 D2 157.89178 D3 155.27642 D4 -89.54195 D5 -32.44982 D6 -169.79436 D7 0.00268 D8 -168.52504 D9 32.44115 D10 -155.26251 D11 89.56288 D12 -69.11394 D13 59.5854 D14 -68.45777 D15 170.86138 D16 -100.15561 D17 105.50704 D18 -0.43084 D19 69.51451 D20 178.9626 The following ModRedundant input section has been read: B 10 15 D B 3 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 estimate D2E/DX2 ! ! R2 R(1,3) 1.3836 estimate D2E/DX2 ! ! R3 R(1,8) 1.4073 estimate D2E/DX2 ! ! R4 R(1,16) 2.6327 estimate D2E/DX2 ! ! R5 R(1,19) 2.606 estimate D2E/DX2 ! ! R6 R(3,4) 1.1023 estimate D2E/DX2 ! ! R7 R(3,5) 1.489 estimate D2E/DX2 ! ! R8 R(3,16) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R9 R(3,19) 2.4107 estimate D2E/DX2 ! ! R10 R(3,20) 2.8415 estimate D2E/DX2 ! ! R11 R(4,16) 2.5816 estimate D2E/DX2 ! ! R12 R(5,6) 1.124 estimate D2E/DX2 ! ! R13 R(5,7) 1.1265 estimate D2E/DX2 ! ! R14 R(5,12) 1.5217 estimate D2E/DX2 ! ! R15 R(5,16) 2.8449 estimate D2E/DX2 ! ! R16 R(6,20) 2.4036 estimate D2E/DX2 ! ! R17 R(6,21) 2.7426 estimate D2E/DX2 ! ! R18 R(6,23) 2.68 estimate D2E/DX2 ! ! R19 R(8,9) 1.0996 estimate D2E/DX2 ! ! R20 R(8,10) 1.3836 estimate D2E/DX2 ! ! R21 R(8,15) 2.6327 estimate D2E/DX2 ! ! R22 R(8,17) 2.6061 estimate D2E/DX2 ! ! R23 R(10,11) 1.1023 estimate D2E/DX2 ! ! R24 R(10,12) 1.489 estimate D2E/DX2 ! ! R25 R(10,15) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R26 R(10,17) 2.4109 estimate D2E/DX2 ! ! R27 R(10,18) 2.8413 estimate D2E/DX2 ! ! R28 R(11,15) 2.5815 estimate D2E/DX2 ! ! R29 R(12,13) 1.1241 estimate D2E/DX2 ! ! R30 R(12,14) 1.1265 estimate D2E/DX2 ! ! R31 R(12,15) 2.8449 estimate D2E/DX2 ! ! R32 R(13,18) 2.4034 estimate D2E/DX2 ! ! R33 R(13,21) 2.7422 estimate D2E/DX2 ! ! R34 R(13,22) 2.6794 estimate D2E/DX2 ! ! R35 R(15,16) 1.3987 estimate D2E/DX2 ! ! R36 R(15,17) 1.0921 estimate D2E/DX2 ! ! R37 R(15,18) 1.4893 estimate D2E/DX2 ! ! R38 R(16,19) 1.0921 estimate D2E/DX2 ! ! R39 R(16,20) 1.4894 estimate D2E/DX2 ! ! R40 R(18,21) 1.41 estimate D2E/DX2 ! ! R41 R(18,22) 1.2202 estimate D2E/DX2 ! ! R42 R(20,21) 1.4099 estimate D2E/DX2 ! ! R43 R(20,23) 1.2202 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.0675 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8269 estimate D2E/DX2 ! ! A3 A(2,1,16) 114.5025 estimate D2E/DX2 ! ! A4 A(2,1,19) 90.5282 estimate D2E/DX2 ! ! A5 A(3,1,8) 118.293 estimate D2E/DX2 ! ! A6 A(8,1,16) 89.9037 estimate D2E/DX2 ! ! A7 A(8,1,19) 104.4909 estimate D2E/DX2 ! ! A8 A(1,3,4) 120.7814 estimate D2E/DX2 ! ! A9 A(1,3,5) 120.327 estimate D2E/DX2 ! ! A10 A(1,3,20) 122.4034 estimate D2E/DX2 ! ! A11 A(4,3,5) 115.7225 estimate D2E/DX2 ! ! A12 A(4,3,19) 80.8473 estimate D2E/DX2 ! ! A13 A(4,3,20) 85.0432 estimate D2E/DX2 ! ! A14 A(5,3,19) 125.5711 estimate D2E/DX2 ! ! A15 A(5,3,20) 78.7659 estimate D2E/DX2 ! ! A16 A(19,3,20) 49.958 estimate D2E/DX2 ! ! A17 A(3,5,6) 110.3618 estimate D2E/DX2 ! ! A18 A(3,5,7) 107.1182 estimate D2E/DX2 ! ! A19 A(3,5,12) 113.7056 estimate D2E/DX2 ! ! A20 A(6,5,7) 106.1894 estimate D2E/DX2 ! ! A21 A(6,5,12) 110.0424 estimate D2E/DX2 ! ! A22 A(6,5,16) 81.0618 estimate D2E/DX2 ! ! A23 A(7,5,12) 109.101 estimate D2E/DX2 ! ! A24 A(7,5,16) 156.1414 estimate D2E/DX2 ! ! A25 A(12,5,16) 88.7568 estimate D2E/DX2 ! ! A26 A(5,6,20) 107.2462 estimate D2E/DX2 ! ! A27 A(5,6,21) 112.3864 estimate D2E/DX2 ! ! A28 A(5,6,23) 126.2347 estimate D2E/DX2 ! ! A29 A(21,6,23) 48.6712 estimate D2E/DX2 ! ! A30 A(1,8,9) 119.8281 estimate D2E/DX2 ! ! A31 A(1,8,10) 118.2958 estimate D2E/DX2 ! ! A32 A(1,8,15) 89.9093 estimate D2E/DX2 ! ! A33 A(1,8,17) 104.4921 estimate D2E/DX2 ! ! A34 A(9,8,10) 121.0647 estimate D2E/DX2 ! ! A35 A(9,8,15) 114.5021 estimate D2E/DX2 ! ! A36 A(9,8,17) 90.5272 estimate D2E/DX2 ! ! A37 A(8,10,11) 120.7785 estimate D2E/DX2 ! ! A38 A(8,10,12) 120.3297 estimate D2E/DX2 ! ! A39 A(8,10,18) 122.404 estimate D2E/DX2 ! ! A40 A(11,10,12) 115.7255 estimate D2E/DX2 ! ! A41 A(11,10,17) 80.8455 estimate D2E/DX2 ! ! A42 A(11,10,18) 85.0396 estimate D2E/DX2 ! ! A43 A(12,10,17) 125.5675 estimate D2E/DX2 ! ! A44 A(12,10,18) 78.7624 estimate D2E/DX2 ! ! A45 A(17,10,18) 49.9596 estimate D2E/DX2 ! ! A46 A(5,12,10) 113.7052 estimate D2E/DX2 ! ! A47 A(5,12,13) 110.0362 estimate D2E/DX2 ! ! A48 A(5,12,14) 109.1054 estimate D2E/DX2 ! ! A49 A(5,12,15) 88.7652 estimate D2E/DX2 ! ! A50 A(10,12,13) 110.3761 estimate D2E/DX2 ! ! A51 A(10,12,14) 107.1169 estimate D2E/DX2 ! ! A52 A(13,12,14) 106.1779 estimate D2E/DX2 ! ! A53 A(13,12,15) 81.0637 estimate D2E/DX2 ! ! A54 A(14,12,15) 156.1379 estimate D2E/DX2 ! ! A55 A(12,13,18) 107.2415 estimate D2E/DX2 ! ! A56 A(12,13,21) 112.3935 estimate D2E/DX2 ! ! A57 A(12,13,22) 126.229 estimate D2E/DX2 ! ! A58 A(21,13,22) 48.6777 estimate D2E/DX2 ! ! A59 A(8,15,11) 49.0716 estimate D2E/DX2 ! ! A60 A(8,15,12) 53.964 estimate D2E/DX2 ! ! A61 A(8,15,16) 90.0908 estimate D2E/DX2 ! ! A62 A(8,15,18) 130.1066 estimate D2E/DX2 ! ! A63 A(10,15,16) 107.4585 estimate D2E/DX2 ! ! A64 A(11,15,12) 47.6204 estimate D2E/DX2 ! ! A65 A(11,15,16) 132.5189 estimate D2E/DX2 ! ! A66 A(11,15,17) 72.7196 estimate D2E/DX2 ! ! A67 A(11,15,18) 88.9897 estimate D2E/DX2 ! ! A68 A(12,15,16) 91.2371 estimate D2E/DX2 ! ! A69 A(12,15,17) 118.0272 estimate D2E/DX2 ! ! A70 A(12,15,18) 78.6339 estimate D2E/DX2 ! ! A71 A(16,15,17) 126.9413 estimate D2E/DX2 ! ! A72 A(16,15,18) 107.187 estimate D2E/DX2 ! ! A73 A(17,15,18) 120.7081 estimate D2E/DX2 ! ! A74 A(1,16,4) 49.0714 estimate D2E/DX2 ! ! A75 A(1,16,5) 53.9627 estimate D2E/DX2 ! ! A76 A(1,16,15) 90.0961 estimate D2E/DX2 ! ! A77 A(1,16,20) 130.1115 estimate D2E/DX2 ! ! A78 A(3,16,15) 107.464 estimate D2E/DX2 ! ! A79 A(4,16,5) 47.6185 estimate D2E/DX2 ! ! A80 A(4,16,15) 132.5231 estimate D2E/DX2 ! ! A81 A(4,16,19) 72.7084 estimate D2E/DX2 ! ! A82 A(4,16,20) 88.9939 estimate D2E/DX2 ! ! A83 A(5,16,15) 91.2409 estimate D2E/DX2 ! ! A84 A(5,16,19) 118.0154 estimate D2E/DX2 ! ! A85 A(5,16,20) 78.6396 estimate D2E/DX2 ! ! A86 A(15,16,19) 126.9536 estimate D2E/DX2 ! ! A87 A(15,16,20) 107.182 estimate D2E/DX2 ! ! A88 A(19,16,20) 120.7013 estimate D2E/DX2 ! ! A89 A(10,18,13) 47.634 estimate D2E/DX2 ! ! A90 A(10,18,21) 117.9596 estimate D2E/DX2 ! ! A91 A(10,18,22) 105.365 estimate D2E/DX2 ! ! A92 A(13,18,15) 92.9539 estimate D2E/DX2 ! ! A93 A(15,18,21) 108.9022 estimate D2E/DX2 ! ! A94 A(15,18,22) 134.8946 estimate D2E/DX2 ! ! A95 A(21,18,22) 116.201 estimate D2E/DX2 ! ! A96 A(3,20,6) 47.6253 estimate D2E/DX2 ! ! A97 A(3,20,21) 117.9578 estimate D2E/DX2 ! ! A98 A(3,20,23) 105.3742 estimate D2E/DX2 ! ! A99 A(6,20,16) 92.9442 estimate D2E/DX2 ! ! A100 A(16,20,21) 108.9036 estimate D2E/DX2 ! ! A101 A(16,20,23) 134.8846 estimate D2E/DX2 ! ! A102 A(21,20,23) 116.2095 estimate D2E/DX2 ! ! A103 A(6,21,13) 49.403 estimate D2E/DX2 ! ! A104 A(6,21,18) 101.1157 estimate D2E/DX2 ! ! A105 A(13,21,20) 101.1182 estimate D2E/DX2 ! ! A106 A(18,21,20) 107.8204 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -1.1326 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 157.8918 estimate D2E/DX2 ! ! D3 D(2,1,3,20) -106.1408 estimate D2E/DX2 ! ! D4 D(8,1,3,4) 168.5258 estimate D2E/DX2 ! ! D5 D(8,1,3,5) -32.4498 estimate D2E/DX2 ! ! D6 D(8,1,3,20) 63.5176 estimate D2E/DX2 ! ! D7 D(2,1,8,9) -0.0037 estimate D2E/DX2 ! ! D8 D(2,1,8,10) 169.7933 estimate D2E/DX2 ! ! D9 D(2,1,8,15) 118.4958 estimate D2E/DX2 ! ! D10 D(2,1,8,17) 99.1539 estimate D2E/DX2 ! ! D11 D(3,1,8,9) -169.7944 estimate D2E/DX2 ! ! D12 D(3,1,8,10) 0.0027 estimate D2E/DX2 ! ! D13 D(3,1,8,15) -51.2948 estimate D2E/DX2 ! ! D14 D(3,1,8,17) -70.6367 estimate D2E/DX2 ! ! D15 D(16,1,8,9) -118.4998 estimate D2E/DX2 ! ! D16 D(16,1,8,10) 51.2973 estimate D2E/DX2 ! ! D17 D(16,1,8,15) -0.0002 estimate D2E/DX2 ! ! D18 D(16,1,8,17) -19.3421 estimate D2E/DX2 ! ! D19 D(19,1,8,9) -99.1614 estimate D2E/DX2 ! ! D20 D(19,1,8,10) 70.6356 estimate D2E/DX2 ! ! D21 D(19,1,8,15) 19.3381 estimate D2E/DX2 ! ! D22 D(19,1,8,17) -0.0038 estimate D2E/DX2 ! ! D23 D(2,1,16,4) 83.6478 estimate D2E/DX2 ! ! D24 D(2,1,16,5) 145.4534 estimate D2E/DX2 ! ! D25 D(2,1,16,15) -123.0819 estimate D2E/DX2 ! ! D26 D(2,1,16,20) 124.1083 estimate D2E/DX2 ! ! D27 D(8,1,16,4) -153.27 estimate D2E/DX2 ! ! D28 D(8,1,16,5) -91.4643 estimate D2E/DX2 ! ! D29 D(8,1,16,15) 0.0003 estimate D2E/DX2 ! ! D30 D(8,1,16,20) -112.8094 estimate D2E/DX2 ! ! D31 D(1,3,5,6) 155.2764 estimate D2E/DX2 ! ! D32 D(1,3,5,7) -89.542 estimate D2E/DX2 ! ! D33 D(1,3,5,12) 31.068 estimate D2E/DX2 ! ! D34 D(4,3,5,6) -44.684 estimate D2E/DX2 ! ! D35 D(4,3,5,7) 70.4977 estimate D2E/DX2 ! ! D36 D(4,3,5,12) -168.8924 estimate D2E/DX2 ! ! D37 D(19,3,5,6) 52.6391 estimate D2E/DX2 ! ! D38 D(19,3,5,7) 167.8207 estimate D2E/DX2 ! ! D39 D(19,3,5,12) -71.5694 estimate D2E/DX2 ! ! D40 D(20,3,5,6) 34.1607 estimate D2E/DX2 ! ! D41 D(20,3,5,7) 149.3423 estimate D2E/DX2 ! ! D42 D(20,3,5,12) -90.0478 estimate D2E/DX2 ! ! D43 D(16,3,19,1) 110.1025 estimate D2E/DX2 ! ! D44 D(1,3,20,6) -138.39 estimate D2E/DX2 ! ! D45 D(1,3,20,21) -81.0251 estimate D2E/DX2 ! ! D46 D(1,3,20,23) 147.3305 estimate D2E/DX2 ! ! D47 D(4,3,20,6) 98.0115 estimate D2E/DX2 ! ! D48 D(4,3,20,21) 155.3764 estimate D2E/DX2 ! ! D49 D(4,3,20,23) 23.732 estimate D2E/DX2 ! ! D50 D(5,3,20,6) -19.4647 estimate D2E/DX2 ! ! D51 D(5,3,20,21) 37.9003 estimate D2E/DX2 ! ! D52 D(5,3,20,23) -93.7442 estimate D2E/DX2 ! ! D53 D(19,3,20,6) -179.786 estimate D2E/DX2 ! ! D54 D(19,3,20,21) -122.421 estimate D2E/DX2 ! ! D55 D(19,3,20,23) 105.9345 estimate D2E/DX2 ! ! D56 D(3,5,6,20) -42.98 estimate D2E/DX2 ! ! D57 D(3,5,6,21) -75.4495 estimate D2E/DX2 ! ! D58 D(3,5,6,23) -21.154 estimate D2E/DX2 ! ! D59 D(7,5,6,20) -158.7448 estimate D2E/DX2 ! ! D60 D(7,5,6,21) 168.7856 estimate D2E/DX2 ! ! D61 D(7,5,6,23) -136.9188 estimate D2E/DX2 ! ! D62 D(12,5,6,20) 83.31 estimate D2E/DX2 ! ! D63 D(12,5,6,21) 50.8404 estimate D2E/DX2 ! ! D64 D(12,5,6,23) 105.136 estimate D2E/DX2 ! ! D65 D(16,5,6,20) -2.0581 estimate D2E/DX2 ! ! D66 D(16,5,6,21) -34.5276 estimate D2E/DX2 ! ! D67 D(16,5,6,23) 19.7679 estimate D2E/DX2 ! ! D68 D(3,5,12,10) -0.0094 estimate D2E/DX2 ! ! D69 D(3,5,12,13) 124.3851 estimate D2E/DX2 ! ! D70 D(3,5,12,14) -119.4994 estimate D2E/DX2 ! ! D71 D(3,5,12,15) 44.3616 estimate D2E/DX2 ! ! D72 D(6,5,12,10) -124.3902 estimate D2E/DX2 ! ! D73 D(6,5,12,13) 0.0043 estimate D2E/DX2 ! ! D74 D(6,5,12,14) 116.1198 estimate D2E/DX2 ! ! D75 D(6,5,12,15) -80.0192 estimate D2E/DX2 ! ! D76 D(7,5,12,10) 119.4795 estimate D2E/DX2 ! ! D77 D(7,5,12,13) -116.126 estimate D2E/DX2 ! ! D78 D(7,5,12,14) -0.0105 estimate D2E/DX2 ! ! D79 D(7,5,12,15) 163.8505 estimate D2E/DX2 ! ! D80 D(16,5,12,10) -44.3722 estimate D2E/DX2 ! ! D81 D(16,5,12,13) 80.0223 estimate D2E/DX2 ! ! D82 D(16,5,12,14) -163.8622 estimate D2E/DX2 ! ! D83 D(16,5,12,15) -0.0013 estimate D2E/DX2 ! ! D84 D(6,5,16,1) -160.2683 estimate D2E/DX2 ! ! D85 D(6,5,16,4) -95.918 estimate D2E/DX2 ! ! D86 D(6,5,16,15) 110.5157 estimate D2E/DX2 ! ! D87 D(6,5,16,19) -115.6443 estimate D2E/DX2 ! ! D88 D(6,5,16,20) 3.2364 estimate D2E/DX2 ! ! D89 D(7,5,16,1) -50.2588 estimate D2E/DX2 ! ! D90 D(7,5,16,4) 14.0915 estimate D2E/DX2 ! ! D91 D(7,5,16,15) -139.4748 estimate D2E/DX2 ! ! D92 D(7,5,16,19) -5.6349 estimate D2E/DX2 ! ! D93 D(7,5,16,20) 113.2459 estimate D2E/DX2 ! ! D94 D(12,5,16,1) 89.2185 estimate D2E/DX2 ! ! D95 D(12,5,16,4) 153.5688 estimate D2E/DX2 ! ! D96 D(12,5,16,15) 0.0026 estimate D2E/DX2 ! ! D97 D(12,5,16,19) 133.8425 estimate D2E/DX2 ! ! D98 D(12,5,16,20) -107.2767 estimate D2E/DX2 ! ! D99 D(5,6,20,3) 26.9596 estimate D2E/DX2 ! ! D100 D(5,6,20,16) 3.8907 estimate D2E/DX2 ! ! D101 D(5,6,21,13) -53.3107 estimate D2E/DX2 ! ! D102 D(5,6,21,18) -18.0025 estimate D2E/DX2 ! ! D103 D(23,6,21,13) -172.591 estimate D2E/DX2 ! ! D104 D(23,6,21,18) -137.2828 estimate D2E/DX2 ! ! D105 D(1,8,10,11) -168.525 estimate D2E/DX2 ! ! D106 D(1,8,10,12) 32.4412 estimate D2E/DX2 ! ! D107 D(1,8,10,18) -63.5238 estimate D2E/DX2 ! ! D108 D(9,8,10,11) 1.1403 estimate D2E/DX2 ! ! D109 D(9,8,10,12) -157.8935 estimate D2E/DX2 ! ! D110 D(9,8,10,18) 106.1416 estimate D2E/DX2 ! ! D111 D(1,8,15,11) 153.2715 estimate D2E/DX2 ! ! D112 D(1,8,15,12) 91.4642 estimate D2E/DX2 ! ! D113 D(1,8,15,16) 0.0003 estimate D2E/DX2 ! ! D114 D(1,8,15,18) 112.8103 estimate D2E/DX2 ! ! D115 D(9,8,15,11) -83.642 estimate D2E/DX2 ! ! D116 D(9,8,15,12) -145.4493 estimate D2E/DX2 ! ! D117 D(9,8,15,16) 123.0868 estimate D2E/DX2 ! ! D118 D(9,8,15,18) -124.1032 estimate D2E/DX2 ! ! D119 D(8,10,12,5) -31.0513 estimate D2E/DX2 ! ! D120 D(8,10,12,13) -155.2625 estimate D2E/DX2 ! ! D121 D(8,10,12,14) 89.5629 estimate D2E/DX2 ! ! D122 D(11,10,12,5) 168.9012 estimate D2E/DX2 ! ! D123 D(11,10,12,13) 44.69 estimate D2E/DX2 ! ! D124 D(11,10,12,14) -70.4846 estimate D2E/DX2 ! ! D125 D(17,10,12,5) 71.5803 estimate D2E/DX2 ! ! D126 D(17,10,12,13) -52.6309 estimate D2E/DX2 ! ! D127 D(17,10,12,14) -167.8055 estimate D2E/DX2 ! ! D128 D(18,10,12,5) 90.0634 estimate D2E/DX2 ! ! D129 D(18,10,12,13) -34.1477 estimate D2E/DX2 ! ! D130 D(18,10,12,14) -149.3224 estimate D2E/DX2 ! ! D131 D(15,10,17,8) -110.1111 estimate D2E/DX2 ! ! D132 D(8,10,18,13) 138.383 estimate D2E/DX2 ! ! D133 D(8,10,18,21) 81.0249 estimate D2E/DX2 ! ! D134 D(8,10,18,22) -147.3499 estimate D2E/DX2 ! ! D135 D(11,10,18,13) -98.0244 estimate D2E/DX2 ! ! D136 D(11,10,18,21) -155.3824 estimate D2E/DX2 ! ! D137 D(11,10,18,22) -23.7572 estimate D2E/DX2 ! ! D138 D(12,10,18,13) 19.4566 estimate D2E/DX2 ! ! D139 D(12,10,18,21) -37.9015 estimate D2E/DX2 ! ! D140 D(12,10,18,22) 93.7237 estimate D2E/DX2 ! ! D141 D(17,10,18,13) 179.7723 estimate D2E/DX2 ! ! D142 D(17,10,18,21) 122.4143 estimate D2E/DX2 ! ! D143 D(17,10,18,22) -105.9605 estimate D2E/DX2 ! ! D144 D(5,12,13,18) -83.333 estimate D2E/DX2 ! ! D145 D(5,12,13,21) -50.8597 estimate D2E/DX2 ! ! D146 D(5,12,13,22) -105.1677 estimate D2E/DX2 ! ! D147 D(10,12,13,18) 42.9623 estimate D2E/DX2 ! ! D148 D(10,12,13,21) 75.4356 estimate D2E/DX2 ! ! D149 D(10,12,13,22) 21.1275 estimate D2E/DX2 ! ! D150 D(14,12,13,18) 158.7263 estimate D2E/DX2 ! ! D151 D(14,12,13,21) -168.8004 estimate D2E/DX2 ! ! D152 D(14,12,13,22) 136.8916 estimate D2E/DX2 ! ! D153 D(15,12,13,18) 2.0459 estimate D2E/DX2 ! ! D154 D(15,12,13,21) 34.5192 estimate D2E/DX2 ! ! D155 D(15,12,13,22) -19.7888 estimate D2E/DX2 ! ! D156 D(5,12,15,8) -89.2096 estimate D2E/DX2 ! ! D157 D(5,12,15,11) -153.5586 estimate D2E/DX2 ! ! D158 D(5,12,15,16) 0.0026 estimate D2E/DX2 ! ! D159 D(5,12,15,17) -133.8255 estimate D2E/DX2 ! ! D160 D(5,12,15,18) 107.288 estimate D2E/DX2 ! ! D161 D(13,12,15,8) 160.2851 estimate D2E/DX2 ! ! D162 D(13,12,15,11) 95.936 estimate D2E/DX2 ! ! D163 D(13,12,15,16) -110.5028 estimate D2E/DX2 ! ! D164 D(13,12,15,17) 115.6692 estimate D2E/DX2 ! ! D165 D(13,12,15,18) -3.2173 estimate D2E/DX2 ! ! D166 D(14,12,15,8) 50.3031 estimate D2E/DX2 ! ! D167 D(14,12,15,11) -14.046 estimate D2E/DX2 ! ! D168 D(14,12,15,16) 139.5152 estimate D2E/DX2 ! ! D169 D(14,12,15,17) 5.6872 estimate D2E/DX2 ! ! D170 D(14,12,15,18) -113.1993 estimate D2E/DX2 ! ! D171 D(12,13,18,10) -26.9443 estimate D2E/DX2 ! ! D172 D(12,13,18,15) -3.8679 estimate D2E/DX2 ! ! D173 D(12,13,21,6) 53.3178 estimate D2E/DX2 ! ! D174 D(12,13,21,20) 18.0203 estimate D2E/DX2 ! ! D175 D(22,13,21,6) 172.5847 estimate D2E/DX2 ! ! D176 D(22,13,21,20) 137.2872 estimate D2E/DX2 ! ! D177 D(8,15,16,1) -0.0002 estimate D2E/DX2 ! ! D178 D(8,15,16,3) 26.9387 estimate D2E/DX2 ! ! D179 D(8,15,16,4) 27.457 estimate D2E/DX2 ! ! D180 D(8,15,16,5) 53.9553 estimate D2E/DX2 ! ! D181 D(8,15,16,19) -73.217 estimate D2E/DX2 ! ! D182 D(8,15,16,20) 132.4457 estimate D2E/DX2 ! ! D183 D(10,15,16,1) -26.9388 estimate D2E/DX2 ! ! D184 D(10,15,16,3) 0.0 estimate D2E/DX2 ! ! D185 D(10,15,16,4) 0.5184 estimate D2E/DX2 ! ! D186 D(10,15,16,5) 27.0166 estimate D2E/DX2 ! ! D187 D(10,15,16,19) -100.1556 estimate D2E/DX2 ! ! D188 D(10,15,16,20) 105.507 estimate D2E/DX2 ! ! D189 D(11,15,16,1) -27.4546 estimate D2E/DX2 ! ! D190 D(11,15,16,3) -0.5157 estimate D2E/DX2 ! ! D191 D(11,15,16,4) 0.0026 estimate D2E/DX2 ! ! D192 D(11,15,16,5) 26.5009 estimate D2E/DX2 ! ! D193 D(11,15,16,19) -100.6714 estimate D2E/DX2 ! ! D194 D(11,15,16,20) 104.9913 estimate D2E/DX2 ! ! D195 D(12,15,16,1) -53.9568 estimate D2E/DX2 ! ! D196 D(12,15,16,3) -27.018 estimate D2E/DX2 ! ! D197 D(12,15,16,4) -26.4996 estimate D2E/DX2 ! ! D198 D(12,15,16,5) -0.0014 estimate D2E/DX2 ! ! D199 D(12,15,16,19) -127.1736 estimate D2E/DX2 ! ! D200 D(12,15,16,20) 78.489 estimate D2E/DX2 ! ! D201 D(17,15,16,1) 73.2208 estimate D2E/DX2 ! ! D202 D(17,15,16,3) 100.1597 estimate D2E/DX2 ! ! D203 D(17,15,16,4) 100.678 estimate D2E/DX2 ! ! D204 D(17,15,16,5) 127.1763 estimate D2E/DX2 ! ! D205 D(17,15,16,19) 0.004 estimate D2E/DX2 ! ! D206 D(17,15,16,20) -154.3333 estimate D2E/DX2 ! ! D207 D(18,15,16,1) -132.4399 estimate D2E/DX2 ! ! D208 D(18,15,16,3) -105.5011 estimate D2E/DX2 ! ! D209 D(18,15,16,4) -104.9827 estimate D2E/DX2 ! ! D210 D(18,15,16,5) -78.4845 estimate D2E/DX2 ! ! D211 D(18,15,16,19) 154.3433 estimate D2E/DX2 ! ! D212 D(18,15,16,20) 0.006 estimate D2E/DX2 ! ! D213 D(8,15,18,13) -15.984 estimate D2E/DX2 ! ! D214 D(8,15,18,21) -104.8088 estimate D2E/DX2 ! ! D215 D(8,15,18,22) 75.7772 estimate D2E/DX2 ! ! D216 D(11,15,18,13) -45.3485 estimate D2E/DX2 ! ! D217 D(11,15,18,21) -134.1733 estimate D2E/DX2 ! ! D218 D(11,15,18,22) 46.4127 estimate D2E/DX2 ! ! D219 D(12,15,18,13) 1.4878 estimate D2E/DX2 ! ! D220 D(12,15,18,21) -87.337 estimate D2E/DX2 ! ! D221 D(12,15,18,22) 93.249 estimate D2E/DX2 ! ! D222 D(16,15,18,13) 89.2456 estimate D2E/DX2 ! ! D223 D(16,15,18,21) 0.4208 estimate D2E/DX2 ! ! D224 D(16,15,18,22) -178.9932 estimate D2E/DX2 ! ! D225 D(17,15,18,13) -114.4924 estimate D2E/DX2 ! ! D226 D(17,15,18,21) 156.6827 estimate D2E/DX2 ! ! D227 D(17,15,18,22) -22.7313 estimate D2E/DX2 ! ! D228 D(1,16,20,6) 15.9739 estimate D2E/DX2 ! ! D229 D(1,16,20,21) 104.8042 estimate D2E/DX2 ! ! D230 D(1,16,20,23) -75.8024 estimate D2E/DX2 ! ! D231 D(4,16,20,6) 45.3378 estimate D2E/DX2 ! ! D232 D(4,16,20,21) 134.1681 estimate D2E/DX2 ! ! D233 D(4,16,20,23) -46.4385 estimate D2E/DX2 ! ! D234 D(5,16,20,6) -1.4964 estimate D2E/DX2 ! ! D235 D(5,16,20,21) 87.3338 estimate D2E/DX2 ! ! D236 D(5,16,20,23) -93.2727 estimate D2E/DX2 ! ! D237 D(15,16,20,6) -89.2611 estimate D2E/DX2 ! ! D238 D(15,16,20,21) -0.4308 estimate D2E/DX2 ! ! D239 D(15,16,20,23) 178.9626 estimate D2E/DX2 ! ! D240 D(19,16,20,6) 114.4729 estimate D2E/DX2 ! ! D241 D(19,16,20,21) -156.6969 estimate D2E/DX2 ! ! D242 D(19,16,20,23) 22.6965 estimate D2E/DX2 ! ! D243 D(10,18,21,6) 8.4336 estimate D2E/DX2 ! ! D244 D(10,18,21,20) -54.6006 estimate D2E/DX2 ! ! D245 D(15,18,21,6) 62.3455 estimate D2E/DX2 ! ! D246 D(15,18,21,20) -0.6887 estimate D2E/DX2 ! ! D247 D(22,18,21,6) -118.1171 estimate D2E/DX2 ! ! D248 D(22,18,21,20) 178.8486 estimate D2E/DX2 ! ! D249 D(3,20,21,13) -8.4384 estimate D2E/DX2 ! ! D250 D(3,20,21,18) 54.5999 estimate D2E/DX2 ! ! D251 D(16,20,21,13) -62.3458 estimate D2E/DX2 ! ! D252 D(16,20,21,18) 0.6924 estimate D2E/DX2 ! ! D253 D(23,20,21,13) 118.1332 estimate D2E/DX2 ! ! D254 D(23,20,21,18) -178.8285 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.099609 3 6 0 1.185155 0.000000 -0.714015 4 1 0 2.156998 0.018719 -0.194093 5 6 0 1.214675 -0.483706 -2.121935 6 1 0 2.075575 -0.020541 -2.676615 7 1 0 1.421891 -1.590435 -2.088023 8 6 0 -1.200419 0.222449 -0.699953 9 1 0 -2.133515 0.395297 -0.144419 10 6 0 -1.134160 0.429728 -2.066357 11 1 0 -2.012774 0.791354 -2.625305 12 6 0 -0.083334 -0.243086 -2.878832 13 1 0 0.120554 0.341878 -3.816794 14 1 0 -0.504951 -1.233196 -3.211828 15 6 0 -0.161001 2.382989 -1.787546 16 6 0 1.032095 2.161896 -1.091873 17 1 0 -1.106528 2.738474 -1.372550 18 6 0 0.201399 2.664528 -3.204400 19 1 0 1.206483 2.309756 -0.024024 20 6 0 2.145253 2.304482 -2.071059 21 8 0 1.603376 2.598599 -3.339032 22 8 0 -0.424855 2.934616 -4.216151 23 8 0 3.361740 2.233588 -2.008153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099609 0.000000 3 C 1.383622 2.166524 0.000000 4 H 2.165793 2.515284 1.102338 0.000000 5 C 2.492391 3.476745 1.488986 2.203855 0.000000 6 H 3.387137 4.309095 2.155242 2.484167 1.123984 7 H 2.985146 3.835656 2.115047 2.591666 1.126472 8 C 1.407275 2.174606 2.395963 3.401418 2.890219 9 H 2.174627 2.501150 3.390320 4.307294 3.986677 10 C 2.396000 3.390328 2.718954 3.808677 2.520808 11 H 3.401430 4.307259 3.808676 4.888226 3.506506 12 C 2.890278 3.986731 2.520830 3.506487 1.521716 13 H 3.833971 4.929750 3.298104 4.168393 2.179733 14 H 3.477296 4.512675 3.258266 4.214260 2.169497 15 C 2.983267 3.747029 2.939939 3.674505 3.197224 16 C 2.632718 3.246785 2.200000 2.581593 2.844920 17 H 3.256921 3.851651 3.631076 4.408676 4.041287 18 C 4.172343 5.066040 3.777499 4.459442 3.479919 19 H 2.605984 2.837803 2.410708 2.486212 3.493526 20 C 3.768559 4.468321 2.841478 2.957677 2.939822 21 O 4.524673 5.387492 3.717302 4.105231 3.336617 22 O 5.154454 6.086853 4.844487 5.598694 4.331134 23 O 4.508091 5.093957 3.376571 3.106101 3.465042 6 7 8 9 10 6 H 0.000000 7 H 1.799531 0.000000 8 C 3.833845 3.477038 0.000000 9 H 4.929642 4.512387 1.099620 0.000000 10 C 3.298113 3.258055 1.383624 2.166505 0.000000 11 H 4.168501 4.214084 2.165769 2.515200 1.102342 12 C 2.179749 2.169431 2.492411 3.476749 1.488968 13 H 2.292043 2.901027 3.387319 4.309294 2.155470 14 H 2.901051 2.259043 2.985313 3.835780 2.115023 15 C 3.401421 4.287649 2.632714 3.246783 2.200000 16 C 2.891935 3.901826 2.983148 3.746949 2.939844 17 H 4.408913 5.064015 2.606067 2.837866 2.410899 18 C 3.316728 4.565152 3.768435 4.468189 2.841336 19 H 3.636185 4.417916 3.256824 3.851654 3.631010 20 C 2.403598 3.961555 4.172328 5.066043 3.777469 21 O 2.742565 4.375610 4.524610 5.387434 3.717231 22 O 4.165966 5.330617 4.507882 5.093786 3.376269 23 O 2.679955 4.288653 5.154547 6.086924 4.844627 11 12 13 14 15 11 H 0.000000 12 C 2.203878 0.000000 13 H 2.484504 1.124067 0.000000 14 H 2.591590 1.126483 1.799471 0.000000 15 C 2.581513 2.844856 2.891929 3.901753 0.000000 16 C 3.674374 3.197083 3.401260 4.287583 1.398685 17 H 2.486353 3.493638 3.636444 4.418031 1.092068 18 C 2.957481 2.939607 2.403387 3.961217 1.489319 19 H 4.408608 4.041108 4.408729 5.063952 2.232798 20 C 4.459365 3.479828 3.316446 4.565096 2.324941 21 O 4.105129 3.336457 2.742227 4.375371 2.359369 22 O 3.105777 3.464513 2.679412 4.287859 2.504402 23 O 5.598778 4.331343 4.165938 5.330921 3.532802 16 17 18 19 20 16 C 0.000000 17 H 2.232695 0.000000 18 C 2.324965 2.252069 0.000000 19 H 1.092051 2.711520 3.354228 0.000000 20 C 1.489382 3.354153 2.278742 2.252037 0.000000 21 O 2.359406 3.351148 1.409969 3.351154 1.409926 22 O 3.532833 2.930736 1.220156 4.541546 3.406456 23 O 2.504387 4.541400 3.406533 2.930478 1.220173 21 22 23 21 O 0.000000 22 O 2.235166 0.000000 23 O 2.235244 4.439031 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 2.295683 -0.703760 -0.665461 2 1 0 2.885972 -1.250749 -1.414796 3 6 0 1.384122 -1.359506 0.142910 4 1 0 1.216631 -2.444152 0.039765 5 6 0 0.961669 -0.760752 1.439099 6 1 0 -0.051611 -1.145996 1.736067 7 1 0 1.680308 -1.129225 2.224416 8 6 0 2.295657 0.703515 -0.665602 9 1 0 2.885972 1.250401 -1.415006 10 6 0 1.384131 1.359448 0.142661 11 1 0 1.216661 2.444074 0.039222 12 6 0 0.961557 0.760964 1.438915 13 1 0 -0.051872 1.146047 1.735899 14 1 0 1.679987 1.129818 2.224262 15 6 0 -0.299176 0.699255 -1.110585 16 6 0 -0.299154 -0.699430 -1.110438 17 1 0 0.090407 1.355508 -1.891718 18 6 0 -1.422979 1.139411 -0.238002 19 1 0 0.090436 -1.356011 -1.891268 20 6 0 -1.423112 -1.139331 -0.237819 21 8 0 -2.072935 0.000093 0.279225 22 8 0 -1.880436 2.219556 0.097858 23 8 0 -1.880789 -2.219475 0.097803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167741 0.8825658 0.6767732 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6426023450 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509878147005E-01 A.U. after 16 cycles Convg = 0.8392D-08 -V/T = 0.9989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55735 -1.45641 -1.44639 -1.37128 -1.23668 Alpha occ. eigenvalues -- -1.18828 -1.18284 -0.97239 -0.89410 -0.86646 Alpha occ. eigenvalues -- -0.83324 -0.81353 -0.68109 -0.66456 -0.65471 Alpha occ. eigenvalues -- -0.64492 -0.63323 -0.59213 -0.58301 -0.57121 Alpha occ. eigenvalues -- -0.55604 -0.55031 -0.54518 -0.53057 -0.52120 Alpha occ. eigenvalues -- -0.47890 -0.46853 -0.45637 -0.45534 -0.44449 Alpha occ. eigenvalues -- -0.43412 -0.42688 -0.36890 -0.34145 Alpha virt. eigenvalues -- -0.04189 -0.01919 0.03528 0.05095 0.06232 Alpha virt. eigenvalues -- 0.06518 0.09034 0.10374 0.11634 0.11951 Alpha virt. eigenvalues -- 0.12450 0.12895 0.13441 0.13835 0.14279 Alpha virt. eigenvalues -- 0.14553 0.14904 0.15342 0.15658 0.15938 Alpha virt. eigenvalues -- 0.15944 0.16535 0.17813 0.18308 0.19262 Alpha virt. eigenvalues -- 0.19383 0.22467 0.22807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148558 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860953 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.094662 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861983 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149837 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893873 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897005 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148584 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860953 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.094621 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861982 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149863 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.893858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897007 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.198026 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.197996 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826023 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.676852 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826016 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.676888 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264045 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.260198 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260218 Mulliken atomic charges: 1 1 C -0.148558 2 H 0.139047 3 C -0.094662 4 H 0.138017 5 C -0.149837 6 H 0.106127 7 H 0.102995 8 C -0.148584 9 H 0.139047 10 C -0.094621 11 H 0.138018 12 C -0.149863 13 H 0.106142 14 H 0.102993 15 C -0.198026 16 C -0.197996 17 H 0.173977 18 C 0.323148 19 H 0.173984 20 C 0.323112 21 O -0.264045 22 O -0.260198 23 O -0.260218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009511 3 C 0.043354 5 C 0.059284 8 C -0.009537 10 C 0.043397 12 C 0.059273 15 C -0.024048 16 C -0.024012 18 C 0.323148 20 C 0.323112 21 O -0.264045 22 O -0.260198 23 O -0.260218 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0494 Y= 0.0001 Z= -1.8531 Tot= 5.3787 N-N= 4.706426023450D+02 E-N=-8.433859638963D+02 KE=-4.715700384034D+01 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 0.000035999 0.000009398 -0.000003126 2 1 -0.000005484 -0.000004760 -0.000000401 3 6 0.000624784 -0.009344207 0.001612872 4 1 0.000002653 0.000006606 0.000006377 5 6 0.000022807 0.000014819 0.000027534 6 1 -0.000009967 -0.000018162 -0.000003687 7 1 -0.000004980 -0.000006344 -0.000001559 8 6 -0.000026814 0.000003671 -0.000034411 9 1 0.000008931 -0.000005643 0.000003143 10 6 -0.004171890 -0.008431024 -0.001185565 11 1 -0.000002161 0.000003072 -0.000001574 12 6 -0.000012936 0.000024325 -0.000055510 13 1 -0.000021617 -0.000029830 0.000053346 14 1 0.000007834 -0.000008466 0.000013609 15 6 0.004190591 0.008414631 0.001240512 16 6 -0.000647512 0.009317634 -0.001661279 17 1 -0.000004041 -0.000003182 0.000003443 18 6 0.000017119 0.000006984 -0.000019078 19 1 -0.000014032 0.000008351 0.000013380 20 6 0.000026954 0.000016785 0.000028723 21 8 0.000013892 0.000006990 -0.000015052 22 8 0.000001022 0.000013973 -0.000000911 23 8 -0.000031153 0.000004380 -0.000020786 ------------------------------------------------------------------- Cartesian Forces: Max 0.009344207 RMS 0.002284544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002160668 RMS 0.000318899 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00005585 RMS(Int)= 0.00022132 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000058 -0.000091 0.000011 2 1 0 0.000065 -0.000080 1.099620 3 6 0 1.185190 -0.000323 -0.713951 4 1 0 2.156932 0.018520 -0.194099 5 6 0 1.214707 -0.483788 -2.121876 6 1 0 2.075591 -0.020554 -2.676591 7 1 0 1.421922 -1.590518 -2.087967 8 6 0 -1.200387 0.222471 -0.699964 9 1 0 -2.133483 0.395355 -0.144440 10 6 0 -1.134142 0.429770 -2.066358 11 1 0 -2.012746 0.791416 -2.625311 12 6 0 -0.083318 -0.243083 -2.878812 13 1 0 0.120551 0.341902 -3.816775 14 1 0 -0.504913 -1.233209 -3.211790 15 6 0 -0.161003 2.383096 -1.787578 16 6 0 1.032039 2.162108 -1.091950 17 1 0 -1.106513 2.738535 -1.372592 18 6 0 0.201375 2.664583 -3.204407 19 1 0 1.206427 2.309870 -0.024179 20 6 0 2.145187 2.304541 -2.071052 21 8 0 1.603329 2.598639 -3.339018 22 8 0 -0.424890 2.934629 -4.216154 23 8 0 3.361679 2.233600 -2.008114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099609 0.000000 3 C 1.383575 2.166463 0.000000 4 H 2.165671 2.515180 1.102218 0.000000 5 C 2.492336 3.476689 1.488913 2.203730 0.000000 6 H 3.387101 4.309060 2.155268 2.484131 1.124018 7 H 2.985097 3.835608 2.114872 2.591521 1.126472 8 C 1.407327 2.174654 2.395999 3.401336 2.890211 9 H 2.174681 2.501215 3.390352 4.307218 3.986668 10 C 2.396052 3.390370 2.719059 3.808627 2.520865 11 H 3.401497 4.307318 3.808798 4.888187 3.506572 12 C 2.890263 3.986719 2.520846 3.506399 1.521762 13 H 3.833971 4.929747 3.298195 4.168357 2.179822 14 H 3.477245 4.512634 3.258166 4.214107 2.169478 15 C 2.983454 3.747183 2.940340 3.674672 3.197399 16 C 2.632959 3.247000 2.200556 2.581955 2.845151 17 H 3.257087 3.851800 3.631399 4.408787 4.041393 18 C 4.172447 5.066123 3.777828 4.459574 3.480080 19 H 2.606115 2.837975 2.411064 2.486487 3.493556 20 C 3.768581 4.468331 2.841780 2.957867 2.939924 21 O 4.524709 5.387514 3.717582 4.105362 3.336738 22 O 5.154533 6.086916 4.844762 5.598787 4.331265 23 O 4.508041 5.093897 3.376741 3.106226 3.465059 6 7 8 9 10 6 H 0.000000 7 H 1.799597 0.000000 8 C 3.833817 3.477066 0.000000 9 H 4.929612 4.512415 1.099620 0.000000 10 C 3.298115 3.258142 1.383615 2.166480 0.000000 11 H 4.168505 4.214178 2.165776 2.515187 1.102344 12 C 2.179748 2.169507 2.492381 3.476718 1.488974 13 H 2.292068 2.901136 3.387278 4.309243 2.155444 14 H 2.901029 2.259057 2.985290 3.835765 2.115051 15 C 3.401504 4.287831 2.632779 3.246798 2.200046 16 C 2.892076 3.902084 2.983215 3.746962 2.939865 17 H 4.408943 5.064133 2.606112 2.837872 2.410907 18 C 3.316811 4.565310 3.768432 4.468149 2.841329 19 H 3.636154 4.417996 3.256789 3.851601 3.630914 20 C 2.403661 3.961676 4.172261 5.065949 3.777404 21 O 2.742629 4.375737 4.524556 5.387351 3.717177 22 O 4.166025 5.330746 4.507858 5.093727 3.376238 23 O 2.679943 4.288696 5.154449 6.086808 4.844544 11 12 13 14 15 11 H 0.000000 12 C 2.203894 0.000000 13 H 2.484474 1.124075 0.000000 14 H 2.591645 1.126483 1.799496 0.000000 15 C 2.581510 2.844933 2.891952 3.901835 0.000000 16 C 3.674331 3.197162 3.401269 4.287670 1.398600 17 H 2.486330 3.493662 3.636422 4.418067 1.092035 18 C 2.957438 2.939657 2.403409 3.961272 1.489281 19 H 4.408477 4.041033 4.408607 5.063887 2.232668 20 C 4.459278 3.479813 3.316421 4.565083 2.324874 21 O 4.105050 3.336458 2.742215 4.375377 2.359299 22 O 3.105710 3.464536 2.679411 4.287893 2.504357 23 O 5.598685 4.331291 4.165896 5.330866 3.532743 16 17 18 19 20 16 C 0.000000 17 H 2.232585 0.000000 18 C 2.324856 2.252018 0.000000 19 H 1.091962 2.711396 3.354073 0.000000 20 C 1.489303 3.354065 2.278712 2.251886 0.000000 21 O 2.359289 3.351067 1.409945 3.350982 1.409908 22 O 3.532715 2.930683 1.220149 4.541385 3.406430 23 O 2.504334 4.541321 3.406521 2.930346 1.220183 21 22 23 21 O 0.000000 22 O 2.235158 0.000000 23 O 2.235253 4.439030 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 -2.295778 0.703514 -0.665538 2 1 0 -2.886083 1.250399 -1.414935 3 6 0 -1.384549 1.359455 0.142968 4 1 0 -1.217108 2.443977 0.039721 5 6 0 -0.961917 0.760769 1.439047 6 1 0 0.051359 1.146114 1.736025 7 1 0 -1.680645 1.129184 2.224310 8 6 0 -2.295492 -0.703813 -0.665685 9 1 0 -2.885667 -1.250816 -1.415114 10 6 0 -1.383926 -1.359604 0.142632 11 1 0 -1.216290 -2.444210 0.039243 12 6 0 -0.961537 -0.760993 1.438895 13 1 0 0.051931 -1.145954 1.735932 14 1 0 -1.679976 -1.129872 2.224223 15 6 0 0.299421 -0.699296 -1.110580 16 6 0 0.299298 0.699304 -1.110550 17 1 0 -0.090056 -1.355617 -1.891663 18 6 0 1.423172 -1.139269 -0.237903 19 1 0 -0.090361 1.355779 -1.891311 20 6 0 1.422992 1.139443 -0.237845 21 8 0 2.072923 0.000148 0.279298 22 8 0 1.880710 -2.219342 0.098052 23 8 0 1.880467 2.219688 0.097765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167556 0.8825438 0.6767613 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6408313813 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509985945740E-01 A.U. after 19 cycles Convg = 0.2591D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060293 0.000010756 -0.000013464 2 1 -0.000011089 0.000000011 -0.000000150 3 6 0.000536533 -0.009339758 0.001631826 4 1 0.000072158 0.000006920 0.000044170 5 6 0.000012359 0.000022958 -0.000036249 6 1 -0.000022039 -0.000029426 0.000011925 7 1 -0.000005793 -0.000009151 -0.000017490 8 6 -0.000032645 0.000015897 -0.000084624 9 1 0.000013757 -0.000001450 0.000007593 10 6 -0.004191005 -0.008503330 -0.001144506 11 1 0.000002059 0.000003917 0.000000163 12 6 0.000005921 0.000027425 -0.000043304 13 1 -0.000014904 -0.000037370 0.000060021 14 1 0.000003660 -0.000003908 0.000012543 15 6 0.004199233 0.008459786 0.001275156 16 6 -0.000669918 0.009337018 -0.001650503 17 1 -0.000033125 -0.000005998 0.000011184 18 6 0.000005730 0.000000727 -0.000056844 19 1 -0.000007652 -0.000007111 0.000076244 20 6 0.000092107 0.000012125 0.000015577 21 8 0.000038998 0.000013801 -0.000057812 22 8 -0.000005603 0.000020424 -0.000015619 23 8 -0.000049035 0.000005735 -0.000025835 ------------------------------------------------------------------- Cartesian Forces: Max 0.009339758 RMS 0.002292405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002166170 RMS 0.000318904 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00005585 RMS(Int)= 0.00022132 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000002 0.000028 -0.000029 2 1 0 0.000018 0.000060 1.099580 3 6 0 1.185158 0.000044 -0.714024 4 1 0 2.157007 0.018785 -0.194109 5 6 0 1.214652 -0.483696 -2.121939 6 1 0 2.075566 -0.020515 -2.676599 7 1 0 1.421837 -1.590431 -2.088038 8 6 0 -1.200479 0.222380 -0.700011 9 1 0 -2.133575 0.395240 -0.144481 10 6 0 -1.134317 0.429441 -2.066405 11 1 0 -2.012792 0.791146 -2.625283 12 6 0 -0.083421 -0.243146 -2.878842 13 1 0 0.120522 0.341874 -3.816798 14 1 0 -0.505035 -1.233257 -3.211839 15 6 0 -0.160852 2.383164 -1.787504 16 6 0 1.032152 2.161992 -1.091871 17 1 0 -1.106340 2.738543 -1.372563 18 6 0 0.201439 2.664567 -3.204330 19 1 0 1.206529 2.309812 -0.024048 20 6 0 2.145285 2.304526 -2.071034 21 8 0 1.603396 2.598626 -3.338979 22 8 0 -0.424857 2.934618 -4.216078 23 8 0 3.361762 2.233590 -2.008123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099609 0.000000 3 C 1.383613 2.166499 0.000000 4 H 2.165801 2.515270 1.102340 0.000000 5 C 2.492361 3.476714 1.488992 2.203871 0.000000 6 H 3.387096 4.309043 2.155215 2.484137 1.123992 7 H 2.985123 3.835641 2.115075 2.591721 1.126472 8 C 1.407327 2.174660 2.396016 3.401485 2.890204 9 H 2.174675 2.501215 3.390361 4.307352 3.986664 10 C 2.396035 3.390361 2.719059 3.808799 2.520825 11 H 3.401348 4.307184 3.808627 4.888187 3.506418 12 C 2.890269 3.986722 2.520887 3.506553 1.521762 13 H 3.833942 4.929720 3.298106 4.168397 2.179732 14 H 3.477324 4.512703 3.258353 4.214353 2.169573 15 C 2.983334 3.747041 2.939960 3.674462 3.197302 16 C 2.632782 3.246799 2.200045 2.581591 2.844998 17 H 3.256886 3.851598 3.630980 4.408546 4.041211 18 C 4.172277 5.065946 3.777434 4.459355 3.479904 19 H 2.606029 2.837809 2.410716 2.486189 3.493551 20 C 3.768557 4.468281 2.841471 2.957634 2.939873 21 O 4.524619 5.387409 3.717249 4.105152 3.336618 22 O 5.154356 6.086737 4.844404 5.598601 4.331082 23 O 4.508068 5.093898 3.376540 3.106033 3.465066 6 7 8 9 10 6 H 0.000000 7 H 1.799556 0.000000 8 C 3.833845 3.476988 0.000000 9 H 4.929639 4.512346 1.099620 0.000000 10 C 3.298204 3.257956 1.383577 2.166444 0.000000 11 H 4.168464 4.213931 2.165646 2.515097 1.102222 12 C 2.179837 2.169412 2.492356 3.476694 1.488896 13 H 2.292068 2.901006 3.387283 4.309259 2.155496 14 H 2.901159 2.259057 2.985264 3.835731 2.114848 15 C 3.401431 4.287736 2.632955 3.246999 2.200557 16 C 2.891957 3.901908 2.983336 3.747104 2.940245 17 H 4.408791 5.063951 2.606197 2.838038 2.411255 18 C 3.316703 4.565138 3.768457 4.468200 2.841638 19 H 3.636163 4.417953 3.256990 3.851803 3.631333 20 C 2.403620 3.961611 4.172431 5.066126 3.777798 21 O 2.742552 4.375616 4.524645 5.387456 3.717511 22 O 4.165923 5.330562 4.507832 5.093727 3.376438 23 O 2.679954 4.288687 5.154626 6.086988 4.844902 11 12 13 14 15 11 H 0.000000 12 C 2.203752 0.000000 13 H 2.484468 1.124101 0.000000 14 H 2.591445 1.126483 1.799537 0.000000 15 C 2.581874 2.845087 2.892070 3.902011 0.000000 16 C 3.674542 3.197259 3.401343 4.287765 1.398600 17 H 2.486628 3.493667 3.636413 4.418111 1.091979 18 C 2.957671 2.939708 2.403449 3.961338 1.489241 19 H 4.408718 4.041215 4.408758 5.064070 2.232687 20 C 4.459497 3.479989 3.316529 4.565254 2.324832 21 O 4.105260 3.336578 2.742291 4.375498 2.359252 22 O 3.105903 3.464529 2.679400 4.287902 2.504350 23 O 5.598871 4.331473 4.165998 5.331049 3.532684 16 17 18 19 20 16 C 0.000000 17 H 2.232565 0.000000 18 C 2.324898 2.251917 0.000000 19 H 1.092018 2.711396 3.354140 0.000000 20 C 1.489343 3.353998 2.278712 2.251987 0.000000 21 O 2.359336 3.350976 1.409951 3.351072 1.409901 22 O 3.532775 2.930604 1.220167 4.541467 3.406444 23 O 2.504341 4.541239 3.406508 2.930425 1.220166 21 22 23 21 O 0.000000 22 O 2.235174 0.000000 23 O 2.235236 4.439030 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 2.295519 -0.704057 -0.665544 2 1 0 2.885666 -1.251164 -1.414905 3 6 0 1.383917 -1.359661 0.142881 4 1 0 1.216261 -2.444288 0.039786 5 6 0 0.961649 -0.760781 1.439079 6 1 0 -0.051670 -1.145904 1.736100 7 1 0 1.680297 -1.129280 2.224377 8 6 0 2.295751 0.703269 -0.665679 9 1 0 2.886084 1.250052 -1.415145 10 6 0 1.384558 1.359398 0.142719 11 1 0 1.217137 2.443899 0.039178 12 6 0 0.961805 0.760981 1.438863 13 1 0 -0.051620 1.146164 1.735858 14 1 0 1.680324 1.129777 2.224156 15 6 0 -0.299320 0.699129 -1.110697 16 6 0 -0.299399 -0.699471 -1.110433 17 1 0 0.090332 1.355275 -1.891762 18 6 0 -1.422859 1.139523 -0.238029 19 1 0 0.090085 -1.356121 -1.891212 20 6 0 -1.423305 -1.139189 -0.237720 21 8 0 -2.072923 0.000334 0.279298 22 8 0 -1.880113 2.219769 0.097820 23 8 0 -1.881063 -2.219261 0.097997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167556 0.8825438 0.6767613 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6408307170 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509985826500E-01 A.U. after 19 cycles Convg = 0.3455D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084560 0.000011544 -0.000021613 2 1 -0.000010325 0.000001224 -0.000001587 3 6 0.000579165 -0.009411587 0.001638465 4 1 -0.000000514 0.000008817 0.000003808 5 6 0.000004719 0.000024768 0.000018187 6 1 -0.000020721 -0.000022466 -0.000007196 7 1 -0.000000943 -0.000003309 0.000002166 8 6 -0.000028746 0.000009884 -0.000060039 9 1 0.000012556 -0.000002582 0.000008776 10 6 -0.004146603 -0.008447615 -0.001100429 11 1 -0.000065773 0.000028052 -0.000041394 12 6 0.000048130 0.000019219 -0.000077579 13 1 -0.000032417 -0.000041335 0.000069703 14 1 0.000020964 -0.000013853 0.000005802 15 6 0.004196910 0.008428687 0.001267990 16 6 -0.000668681 0.009368297 -0.001644024 17 1 -0.000064481 -0.000006239 0.000027382 18 6 -0.000002652 0.000018036 -0.000081738 19 1 -0.000008115 -0.000000951 0.000041523 20 6 0.000062493 0.000001837 0.000018317 21 8 0.000040579 0.000013505 -0.000056880 22 8 0.000013820 0.000009650 0.000011943 23 8 -0.000013925 0.000006415 -0.000021581 ------------------------------------------------------------------- Cartesian Forces: Max 0.009411587 RMS 0.002292419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002168555 RMS 0.000318900 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 --- -0.02090 0.00750 0.00782 0.00841 0.01482 Eigenvalues --- 0.01502 0.01566 0.01879 0.02219 0.02287 Eigenvalues --- 0.02562 0.02745 0.02883 0.03027 0.03056 Eigenvalues --- 0.03209 0.03288 0.03480 0.03598 0.03651 Eigenvalues --- 0.04089 0.04434 0.04509 0.05021 0.05274 Eigenvalues --- 0.05297 0.05668 0.05696 0.06046 0.06252 Eigenvalues --- 0.06739 0.07069 0.07378 0.07418 0.08986 Eigenvalues --- 0.09167 0.10747 0.11605 0.11733 0.12987 Eigenvalues --- 0.13702 0.14802 0.16587 0.19975 0.21311 Eigenvalues --- 0.23114 0.24053 0.24871 0.25181 0.25990 Eigenvalues --- 0.27197 0.28244 0.28830 0.30916 0.30917 Eigenvalues --- 0.31330 0.33478 0.33724 0.33725 0.35655 Eigenvalues --- 0.41685 0.76675 0.76738 Eigenvectors required to have negative eigenvalues: R8 R25 R11 R28 R10 1 0.32117 0.31804 0.21863 0.21731 0.20119 R27 R9 R26 R15 R31 1 0.19863 0.18711 0.18333 0.17902 0.17830 RFO step: Lambda0=1.635450422D-03 Lambda=-4.67533634D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00527055 RMS(Int)= 0.00009137 Iteration 2 RMS(Cart)= 0.00005959 RMS(Int)= 0.00005880 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.00000 0.00000 0.00022 0.00022 2.07818 R2 2.61467 -0.00022 0.00000 0.01778 0.01780 2.63247 R3 2.65936 0.00038 0.00000 -0.01547 -0.01537 2.64400 R4 4.97512 0.00109 0.00000 -0.02870 -0.02859 4.94653 R5 4.92460 0.00063 0.00000 -0.00034 -0.00023 4.92436 R6 2.08312 -0.00042 0.00000 0.00077 0.00072 2.08383 R7 2.81378 -0.00025 0.00000 0.00053 0.00053 2.81431 R8 4.15740 0.00216 0.00000 -0.08567 -0.08576 4.07164 R9 4.55558 0.00131 0.00000 -0.04438 -0.04439 4.51119 R10 5.36961 0.00107 0.00000 -0.05435 -0.05450 5.31511 R11 4.87850 0.00129 0.00000 -0.06047 -0.06049 4.81801 R12 2.12402 0.00014 0.00000 -0.00002 -0.00003 2.12399 R13 2.12872 0.00001 0.00000 0.00003 0.00003 2.12876 R14 2.87563 0.00033 0.00000 0.00355 0.00355 2.87917 R15 5.37612 0.00110 0.00000 -0.04729 -0.04730 5.32882 R16 4.54214 0.00031 0.00000 -0.01123 -0.01121 4.53093 R17 5.18270 0.00019 0.00000 -0.00549 -0.00548 5.17722 R18 5.06438 -0.00005 0.00000 0.00031 0.00030 5.06468 R19 2.07798 -0.00001 0.00000 0.00019 0.00019 2.07817 R20 2.61467 -0.00022 0.00000 0.01777 0.01778 2.63245 R21 4.97511 0.00109 0.00000 -0.02793 -0.02782 4.94729 R22 4.92475 0.00063 0.00000 -0.00014 -0.00003 4.92472 R23 2.08312 -0.00042 0.00000 0.00073 0.00068 2.08381 R24 2.81374 -0.00025 0.00000 0.00032 0.00031 2.81405 R25 4.15740 0.00216 0.00000 -0.08160 -0.08168 4.07571 R26 4.55594 0.00130 0.00000 -0.04114 -0.04115 4.51479 R27 5.36935 0.00107 0.00000 -0.05161 -0.05175 5.31760 R28 4.87835 0.00129 0.00000 -0.05738 -0.05740 4.82095 R29 2.12418 0.00012 0.00000 -0.00004 -0.00005 2.12413 R30 2.12875 0.00000 0.00000 -0.00002 -0.00002 2.12873 R31 5.37600 0.00110 0.00000 -0.04592 -0.04593 5.33007 R32 4.54174 0.00030 0.00000 -0.01064 -0.01062 4.53112 R33 5.18206 0.00020 0.00000 -0.00477 -0.00476 5.17730 R34 5.06335 -0.00003 0.00000 0.00171 0.00170 5.06506 R35 2.64313 -0.00062 0.00000 0.01312 0.01308 2.65621 R36 2.06371 -0.00043 0.00000 -0.00004 -0.00006 2.06365 R37 2.81441 -0.00041 0.00000 -0.00944 -0.00935 2.80506 R38 2.06368 -0.00043 0.00000 -0.00024 -0.00025 2.06342 R39 2.81452 -0.00041 0.00000 -0.00964 -0.00955 2.80498 R40 2.66446 -0.00015 0.00000 -0.00539 -0.00545 2.65901 R41 2.30576 0.00001 0.00000 -0.00025 -0.00024 2.30552 R42 2.66437 -0.00015 0.00000 -0.00531 -0.00537 2.65901 R43 2.30579 -0.00001 0.00000 -0.00029 -0.00028 2.30551 A1 2.11303 -0.00011 0.00000 -0.00254 -0.00247 2.11056 A2 2.09137 0.00002 0.00000 0.00572 0.00567 2.09704 A3 1.99844 -0.00014 0.00000 0.00711 0.00700 2.00544 A4 1.58002 0.00003 0.00000 0.00516 0.00516 1.58517 A5 2.06460 0.00012 0.00000 -0.00500 -0.00508 2.05952 A6 1.56912 -0.00010 0.00000 0.00310 0.00310 1.57222 A7 1.82371 -0.00017 0.00000 0.00092 0.00082 1.82453 A8 2.10803 0.00010 0.00000 -0.00478 -0.00503 2.10300 A9 2.10010 0.00006 0.00000 -0.00610 -0.00643 2.09367 A10 2.13634 -0.00047 0.00000 0.01871 0.01873 2.15507 A11 2.01974 0.00012 0.00000 -0.00235 -0.00257 2.01717 A12 1.41105 -0.00008 0.00000 0.00508 0.00512 1.41617 A13 1.48428 -0.00017 0.00000 0.00710 0.00709 1.49137 A14 2.19163 -0.00052 0.00000 0.01718 0.01723 2.20886 A15 1.37472 -0.00011 0.00000 0.01019 0.01023 1.38495 A16 0.87193 -0.00038 0.00000 0.00635 0.00636 0.87829 A17 1.92618 0.00007 0.00000 -0.00652 -0.00651 1.91967 A18 1.86957 -0.00023 0.00000 0.00509 0.00513 1.87470 A19 1.98454 0.00012 0.00000 -0.00496 -0.00503 1.97951 A20 1.85336 0.00016 0.00000 0.00002 0.00004 1.85340 A21 1.92060 -0.00007 0.00000 0.00141 0.00140 1.92200 A22 1.41480 -0.00023 0.00000 0.00456 0.00457 1.41937 A23 1.90417 -0.00006 0.00000 0.00557 0.00554 1.90971 A24 2.72518 0.00020 0.00000 -0.01078 -0.01079 2.71439 A25 1.54910 -0.00008 0.00000 0.00103 0.00103 1.55013 A26 1.87180 0.00010 0.00000 -0.00564 -0.00566 1.86613 A27 1.96151 0.00010 0.00000 -0.00587 -0.00588 1.95564 A28 2.20321 0.00005 0.00000 -0.00413 -0.00415 2.19906 A29 0.84947 -0.00002 0.00000 -0.00078 -0.00081 0.84867 A30 2.09139 0.00002 0.00000 0.00564 0.00560 2.09700 A31 2.06465 0.00012 0.00000 -0.00473 -0.00480 2.05985 A32 1.56921 -0.00010 0.00000 0.00262 0.00263 1.57184 A33 1.82373 -0.00017 0.00000 0.00041 0.00032 1.82405 A34 2.11298 -0.00011 0.00000 -0.00263 -0.00256 2.11042 A35 1.99844 -0.00014 0.00000 0.00703 0.00692 2.00536 A36 1.58000 0.00003 0.00000 0.00509 0.00509 1.58509 A37 2.10798 0.00010 0.00000 -0.00460 -0.00481 2.10317 A38 2.10015 0.00006 0.00000 -0.00586 -0.00615 2.09400 A39 2.13635 -0.00046 0.00000 0.01729 0.01731 2.15366 A40 2.01979 0.00012 0.00000 -0.00188 -0.00208 2.01771 A41 1.41102 -0.00008 0.00000 0.00501 0.00504 1.41606 A42 1.48422 -0.00017 0.00000 0.00681 0.00680 1.49102 A43 2.19157 -0.00052 0.00000 0.01598 0.01602 2.20758 A44 1.37466 -0.00011 0.00000 0.00964 0.00968 1.38435 A45 0.87196 -0.00038 0.00000 0.00587 0.00587 0.87783 A46 1.98453 0.00012 0.00000 -0.00471 -0.00478 1.97975 A47 1.92049 -0.00006 0.00000 0.00143 0.00143 1.92192 A48 1.90425 -0.00006 0.00000 0.00575 0.00572 1.90997 A49 1.54924 -0.00008 0.00000 0.00038 0.00038 1.54962 A50 1.92643 0.00007 0.00000 -0.00648 -0.00647 1.91995 A51 1.86954 -0.00023 0.00000 0.00449 0.00453 1.87407 A52 1.85315 0.00016 0.00000 0.00011 0.00013 1.85329 A53 1.41483 -0.00023 0.00000 0.00438 0.00439 1.41922 A54 2.72512 0.00020 0.00000 -0.01027 -0.01029 2.71483 A55 1.87172 0.00011 0.00000 -0.00544 -0.00546 1.86625 A56 1.96164 0.00011 0.00000 -0.00588 -0.00588 1.95576 A57 2.20311 0.00006 0.00000 -0.00396 -0.00399 2.19912 A58 0.84959 -0.00002 0.00000 -0.00092 -0.00095 0.84864 A59 0.85646 -0.00032 0.00000 0.01030 0.01031 0.86677 A60 0.94185 -0.00029 0.00000 0.00920 0.00916 0.95101 A61 1.57238 0.00010 0.00000 -0.00291 -0.00292 1.56946 A62 2.27079 -0.00042 0.00000 0.01863 0.01863 2.28942 A63 1.87551 0.00001 0.00000 0.00189 0.00189 1.87740 A64 0.83113 -0.00029 0.00000 0.00834 0.00837 0.83950 A65 2.31289 -0.00019 0.00000 0.00703 0.00707 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-0.00023 0.00000 0.00758 0.00765 -0.80285 D234 -0.02612 0.00007 0.00000 -0.00175 -0.00177 -0.02788 D235 1.52426 0.00014 0.00000 -0.00145 -0.00147 1.52279 D236 -1.62792 0.00004 0.00000 -0.00060 -0.00059 -1.62851 D237 -1.55790 0.00004 0.00000 -0.00460 -0.00460 -1.56250 D238 -0.00752 0.00011 0.00000 -0.00430 -0.00431 -0.01183 D239 3.12349 0.00001 0.00000 -0.00345 -0.00343 3.12006 D240 1.99793 -0.00043 0.00000 0.02783 0.02778 2.02571 D241 -2.73488 -0.00036 0.00000 0.02813 0.02808 -2.70680 D242 0.39613 -0.00046 0.00000 0.02897 0.02896 0.42509 D243 0.14719 -0.00017 0.00000 0.00650 0.00652 0.15372 D244 -0.95296 -0.00025 0.00000 0.00877 0.00880 -0.94417 D245 1.08813 0.00025 0.00000 -0.00870 -0.00874 1.07940 D246 -0.01202 0.00018 0.00000 -0.00644 -0.00647 -0.01849 D247 -2.06153 0.00018 0.00000 -0.00871 -0.00872 -2.07025 D248 3.12150 0.00010 0.00000 -0.00645 -0.00645 3.11505 D249 -0.14728 0.00018 0.00000 -0.00690 -0.00692 -0.15420 D250 0.95295 0.00025 0.00000 -0.00918 -0.00921 0.94374 D251 -1.08814 -0.00025 0.00000 0.00893 0.00896 -1.07918 D252 0.01209 -0.00018 0.00000 0.00665 0.00668 0.01876 D253 2.06181 -0.00017 0.00000 0.00826 0.00827 2.07009 D254 -3.12115 -0.00010 0.00000 0.00598 0.00599 -3.11516 Item Value Threshold Converged? Maximum Force 0.002161 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.044550 0.001800 NO RMS Displacement 0.005282 0.001200 NO Predicted change in Energy= 8.546734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005359 0.000065 0.000793 2 1 0 -0.000131 -0.005997 1.100488 3 6 0 1.186088 0.021874 -0.720699 4 1 0 2.156835 0.032489 -0.197707 5 6 0 1.216252 -0.481397 -2.122029 6 1 0 2.078440 -0.021134 -2.677090 7 1 0 1.425209 -1.587482 -2.078542 8 6 0 -1.198866 0.221101 -0.695112 9 1 0 -2.135962 0.389794 -0.144861 10 6 0 -1.123807 0.448320 -2.067436 11 1 0 -2.006472 0.803042 -2.625136 12 6 0 -0.083391 -0.240832 -2.879913 13 1 0 0.119170 0.341846 -3.819551 14 1 0 -0.513408 -1.228479 -3.209436 15 6 0 -0.165244 2.360882 -1.793680 16 6 0 1.033724 2.138321 -1.094628 17 1 0 -1.102102 2.734925 -1.375427 18 6 0 0.200278 2.657168 -3.201503 19 1 0 1.206467 2.306807 -0.029708 20 6 0 2.141478 2.297467 -2.069712 21 8 0 1.599768 2.595249 -3.333740 22 8 0 -0.423651 2.937136 -4.211852 23 8 0 3.358344 2.236224 -2.006866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099724 0.000000 3 C 1.393044 2.173617 0.000000 4 H 2.171529 2.517796 1.102716 0.000000 5 C 2.496099 3.477097 1.489267 2.202677 0.000000 6 H 3.393188 4.311703 2.150723 2.481201 1.123968 7 H 2.981688 3.826084 2.119185 2.587880 1.126490 8 C 1.399143 2.170880 2.393397 3.397605 2.891780 9 H 2.170846 2.503861 3.391602 4.307965 3.988170 10 C 2.393623 3.391872 2.707613 3.798870 2.518577 11 H 3.397754 4.308159 3.798624 4.880501 3.505546 12 C 2.891814 3.988191 2.518491 3.505359 1.523592 13 H 3.837623 4.933763 3.292960 4.167197 2.182407 14 H 3.474623 4.509253 3.262741 4.217908 2.175387 15 C 2.969706 3.742404 2.906604 3.655215 3.177246 16 C 2.617590 3.238131 2.154620 2.549583 2.819892 17 H 3.252120 3.854498 3.609034 4.394412 4.034465 18 C 4.166196 5.063570 3.751132 4.442955 3.471032 19 H 2.605861 2.842936 2.387217 2.470617 3.485970 20 C 3.764831 4.465714 2.812638 2.938497 2.929311 21 O 4.520013 5.384100 3.690715 4.088125 3.328825 22 O 5.152449 6.087886 4.824745 5.586523 4.329320 23 O 4.510609 5.095347 3.358016 3.094047 3.462266 6 7 8 9 10 6 H 0.000000 7 H 1.799560 0.000000 8 C 3.837662 3.474280 0.000000 9 H 4.933784 4.508956 1.099719 0.000000 10 C 3.293395 3.262222 1.393031 2.173518 0.000000 11 H 4.167550 4.217797 2.171607 2.517799 1.102704 12 C 2.182411 2.175210 2.496201 3.477247 1.489132 13 H 2.296891 2.908463 3.393217 4.311760 2.150869 14 H 2.908393 2.272892 2.982107 3.826632 2.118585 15 C 3.389474 4.266177 2.617994 3.238444 2.156775 16 C 2.873824 3.873366 2.969816 3.742501 2.908161 17 H 4.405228 5.056172 2.606051 2.843026 2.389123 18 C 3.312975 4.558350 3.764841 4.465654 2.813951 19 H 3.631567 4.405799 3.252470 3.854871 3.610608 20 C 2.397664 3.950436 4.166380 5.063670 3.752524 21 O 2.739667 4.370496 4.520099 5.384112 3.691976 22 O 4.167411 5.333054 4.510573 5.095230 3.359009 23 O 2.680116 4.285193 5.152629 6.088001 4.825965 11 12 13 14 15 11 H 0.000000 12 C 2.202913 0.000000 13 H 2.481468 1.124040 0.000000 14 H 2.587996 1.126475 1.799532 0.000000 15 C 2.551138 2.820553 2.874292 3.874157 0.000000 16 C 3.656258 3.177351 3.389534 4.266307 1.405607 17 H 2.472211 3.486600 3.632089 4.406667 1.092038 18 C 2.939342 2.929555 2.397765 3.950654 1.484371 19 H 4.395514 4.034584 4.405247 5.056371 2.235199 20 C 4.443793 3.471229 3.313022 4.558474 2.324044 21 O 4.088899 3.329014 2.739709 4.370567 2.354141 22 O 3.094728 3.462559 2.680314 4.285468 2.499280 23 O 5.587264 4.329383 4.167342 5.332992 3.532231 16 17 18 19 20 16 C 0.000000 17 H 2.235294 0.000000 18 C 2.324384 2.244280 0.000000 19 H 1.091917 2.706240 3.345961 0.000000 20 C 1.484330 3.345775 2.275653 2.244092 0.000000 21 O 2.354318 3.339851 1.407087 3.339838 1.407086 22 O 3.532582 2.923438 1.220030 4.532652 3.402621 23 O 2.499124 4.532438 3.402607 2.923134 1.220025 21 22 23 21 O 0.000000 22 O 2.232083 0.000000 23 O 2.232058 4.433591 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 2.299390 -0.700133 -0.660709 2 1 0 2.893841 -1.252729 -1.402773 3 6 0 1.362819 -1.353850 0.136824 4 1 0 1.203303 -2.440329 0.036319 5 6 0 0.953845 -0.761912 1.440767 6 1 0 -0.059129 -1.148274 1.737265 7 1 0 1.673943 -1.136709 2.221769 8 6 0 2.299814 0.699010 -0.660772 9 1 0 2.894428 1.251131 -1.403050 10 6 0 1.364654 1.353763 0.137546 11 1 0 1.205176 2.440172 0.036366 12 6 0 0.954345 0.761680 1.440849 13 1 0 -0.058557 1.148617 1.737115 14 1 0 1.674360 1.136184 2.222047 15 6 0 -0.282162 0.702510 -1.093528 16 6 0 -0.282241 -0.703098 -1.093090 17 1 0 0.094562 1.352587 -1.886008 18 6 0 -1.415546 1.138120 -0.239688 19 1 0 0.093964 -1.353654 -1.885257 20 6 0 -1.416136 -1.137532 -0.239402 21 8 0 -2.067802 0.000526 0.270545 22 8 0 -1.881086 2.217261 0.087730 23 8 0 -1.882185 -2.216330 0.088403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228006 0.8878666 0.6795295 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3615488142 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.500821319782E-01 A.U. after 14 cycles Convg = 0.4685D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004116541 0.000729293 -0.000156998 2 1 0.000179991 -0.000901256 -0.000186451 3 6 0.001896821 -0.001621915 -0.000206689 4 1 -0.000056726 -0.000072862 0.000242492 5 6 -0.000964118 -0.000727871 -0.000893224 6 1 -0.000111063 -0.000257376 -0.000555468 7 1 -0.000557542 0.000275962 -0.000184701 8 6 0.002132543 -0.000522905 0.003419632 9 1 -0.000174333 -0.000839508 -0.000382433 10 6 -0.001015485 -0.000801126 -0.001764940 11 1 -0.000186821 -0.000084829 0.000159515 12 6 0.000960674 -0.001124227 0.000169939 13 1 0.000429787 -0.000363936 -0.000183630 14 1 0.000523514 0.000036555 0.000399984 15 6 -0.006361937 0.000145956 0.000121207 16 6 0.002703398 -0.001500747 0.005347839 17 1 0.000230169 0.002049273 0.000811683 18 6 -0.001146051 0.001906468 -0.001828841 19 1 -0.000230397 0.002214364 0.000647452 20 6 0.002721629 0.001159222 0.000248548 21 8 0.002224618 0.000523100 -0.003614176 22 8 -0.000912783 0.000129986 -0.001595707 23 8 0.001830656 -0.000351622 -0.000015033 ------------------------------------------------------------------- Cartesian Forces: Max 0.006361937 RMS 0.001634142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003626770 RMS 0.000462543 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 --- -0.02482 0.00755 0.00792 0.00860 0.01469 Eigenvalues --- 0.01491 0.01567 0.01881 0.02199 0.02276 Eigenvalues --- 0.02537 0.02720 0.02864 0.03038 0.03069 Eigenvalues --- 0.03163 0.03277 0.03487 0.03613 0.03664 Eigenvalues --- 0.04086 0.04398 0.04522 0.04995 0.05230 Eigenvalues --- 0.05266 0.05658 0.05670 0.05992 0.06214 Eigenvalues --- 0.06778 0.07053 0.07391 0.07446 0.08996 Eigenvalues --- 0.09126 0.10739 0.11605 0.11755 0.13054 Eigenvalues --- 0.13732 0.14778 0.16630 0.19910 0.21381 Eigenvalues --- 0.23019 0.23979 0.24711 0.25120 0.25881 Eigenvalues --- 0.27015 0.28227 0.28575 0.30916 0.30918 Eigenvalues --- 0.31315 0.33434 0.33724 0.33726 0.35604 Eigenvalues --- 0.41675 0.76634 0.76712 Eigenvectors required to have negative eigenvalues: R8 R25 R11 R28 R10 1 0.31751 0.31472 0.21526 0.21400 0.17493 R27 R15 R31 R9 R26 1 0.17260 0.16334 0.16216 0.15052 0.14808 RFO step: Lambda0=1.821470625D-05 Lambda=-4.12344746D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269392 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07818 -0.00018 0.00000 -0.00050 -0.00050 2.07767 R2 2.63247 0.00157 0.00000 0.00053 0.00052 2.63299 R3 2.64400 -0.00110 0.00000 -0.00197 -0.00197 2.64202 R4 4.94653 0.00036 0.00000 0.01013 0.01013 4.95665 R5 4.92436 0.00085 0.00000 0.01913 0.01914 4.94350 R6 2.08383 0.00015 0.00000 0.00011 0.00011 2.08394 R7 2.81431 0.00048 0.00000 0.00176 0.00176 2.81607 R8 4.07164 -0.00021 0.00000 0.01315 0.01315 4.08479 R9 4.51119 0.00070 0.00000 0.02138 0.02138 4.53257 R10 5.31511 0.00112 0.00000 0.01604 0.01604 5.33115 R11 4.81801 -0.00010 0.00000 0.00872 0.00872 4.82674 R12 2.12399 0.00096 0.00000 0.00137 0.00137 2.12536 R13 2.12876 -0.00038 0.00000 -0.00109 -0.00109 2.12766 R14 2.87917 -0.00058 0.00000 -0.00341 -0.00342 2.87576 R15 5.32882 0.00056 0.00000 0.01250 0.01250 5.34133 R16 4.53093 0.00001 0.00000 0.01059 0.01059 4.54152 R17 5.17722 0.00059 0.00000 0.00753 0.00753 5.18475 R18 5.06468 0.00075 0.00000 0.00491 0.00491 5.06959 R19 2.07817 -0.00017 0.00000 -0.00047 -0.00047 2.07769 R20 2.63245 0.00150 0.00000 0.00026 0.00025 2.63270 R21 4.94729 0.00035 0.00000 0.01069 0.01068 4.95798 R22 4.92472 0.00083 0.00000 0.01914 0.01914 4.94386 R23 2.08381 0.00015 0.00000 0.00010 0.00009 2.08390 R24 2.81405 0.00052 0.00000 0.00193 0.00193 2.81598 R25 4.07571 -0.00024 0.00000 0.01405 0.01405 4.08977 R26 4.51479 0.00063 0.00000 0.02150 0.02151 4.53630 R27 5.31760 0.00109 0.00000 0.01665 0.01665 5.33424 R28 4.82095 -0.00013 0.00000 0.00970 0.00970 4.83065 R29 2.12413 0.00092 0.00000 0.00129 0.00128 2.12541 R30 2.12873 -0.00035 0.00000 -0.00098 -0.00098 2.12775 R31 5.33007 0.00057 0.00000 0.01308 0.01308 5.34316 R32 4.53112 0.00002 0.00000 0.01107 0.01107 4.54219 R33 5.17730 0.00060 0.00000 0.00804 0.00803 5.18533 R34 5.06506 0.00074 0.00000 0.00495 0.00495 5.07001 R35 2.65621 0.00363 0.00000 0.00872 0.00874 2.66495 R36 2.06365 0.00033 0.00000 0.00145 0.00144 2.06510 R37 2.80506 0.00259 0.00000 0.01138 0.01138 2.81644 R38 2.06342 0.00041 0.00000 0.00176 0.00175 2.06518 R39 2.80498 0.00266 0.00000 0.01185 0.01186 2.81683 R40 2.65901 0.00299 0.00000 0.00770 0.00770 2.66671 R41 2.30552 0.00117 0.00000 0.00167 0.00167 2.30720 R42 2.65901 0.00294 0.00000 0.00756 0.00756 2.66657 R43 2.30551 0.00118 0.00000 0.00170 0.00171 2.30722 A1 2.11056 -0.00011 0.00000 -0.00267 -0.00268 2.10787 A2 2.09704 0.00004 0.00000 0.00249 0.00248 2.09953 A3 2.00544 0.00001 0.00000 0.00179 0.00179 2.00723 A4 1.58517 -0.00003 0.00000 0.00251 0.00252 1.58769 A5 2.05952 0.00014 0.00000 0.00130 0.00131 2.06083 A6 1.57222 0.00048 0.00000 0.00129 0.00129 1.57351 A7 1.82453 0.00047 0.00000 0.00001 0.00001 1.82454 A8 2.10300 -0.00005 0.00000 -0.00058 -0.00058 2.10243 A9 2.09367 -0.00023 0.00000 -0.00127 -0.00127 2.09240 A10 2.15507 0.00027 0.00000 0.00004 0.00004 2.15511 A11 2.01717 0.00027 0.00000 0.00274 0.00274 2.01991 A12 1.41617 -0.00004 0.00000 -0.00107 -0.00107 1.41510 A13 1.49137 -0.00002 0.00000 -0.00043 -0.00043 1.49094 A14 2.20886 0.00025 0.00000 -0.00175 -0.00174 2.20712 A15 1.38495 -0.00012 0.00000 -0.00084 -0.00083 1.38412 A16 0.87829 0.00050 0.00000 -0.00034 -0.00034 0.87795 A17 1.91967 -0.00003 0.00000 0.00248 0.00247 1.92214 A18 1.87470 0.00008 0.00000 -0.00025 -0.00025 1.87445 A19 1.97951 0.00023 0.00000 0.00123 0.00123 1.98074 A20 1.85340 -0.00009 0.00000 0.00237 0.00236 1.85576 A21 1.92200 0.00013 0.00000 -0.00145 -0.00145 1.92055 A22 1.41937 0.00020 0.00000 0.00091 0.00091 1.42028 A23 1.90971 -0.00035 0.00000 -0.00433 -0.00433 1.90538 A24 2.71439 -0.00012 0.00000 0.00141 0.00140 2.71579 A25 1.55013 0.00039 0.00000 0.00132 0.00132 1.55145 A26 1.86613 0.00013 0.00000 0.00093 0.00093 1.86707 A27 1.95564 0.00014 0.00000 0.00185 0.00185 1.95749 A28 2.19906 0.00025 0.00000 0.00022 0.00022 2.19928 A29 0.84867 0.00064 0.00000 0.00045 0.00045 0.84911 A30 2.09700 0.00004 0.00000 0.00253 0.00252 2.09951 A31 2.05985 0.00013 0.00000 0.00116 0.00116 2.06101 A32 1.57184 0.00048 0.00000 0.00086 0.00086 1.57270 A33 1.82405 0.00046 0.00000 -0.00045 -0.00044 1.82361 A34 2.11042 -0.00011 0.00000 -0.00260 -0.00261 2.10780 A35 2.00536 0.00001 0.00000 0.00187 0.00187 2.00723 A36 1.58509 -0.00002 0.00000 0.00269 0.00269 1.58778 A37 2.10317 -0.00006 0.00000 -0.00055 -0.00055 2.10262 A38 2.09400 -0.00023 0.00000 -0.00114 -0.00114 2.09285 A39 2.15366 0.00029 0.00000 -0.00016 -0.00016 2.15350 A40 2.01771 0.00025 0.00000 0.00261 0.00261 2.02032 A41 1.41606 -0.00003 0.00000 -0.00090 -0.00091 1.41516 A42 1.49102 -0.00001 0.00000 -0.00029 -0.00029 1.49073 A43 2.20758 0.00024 0.00000 -0.00199 -0.00198 2.20560 A44 1.38435 -0.00012 0.00000 -0.00090 -0.00090 1.38345 A45 0.87783 0.00048 0.00000 -0.00056 -0.00056 0.87727 A46 1.97975 0.00022 0.00000 0.00111 0.00111 1.98086 A47 1.92192 0.00013 0.00000 -0.00139 -0.00139 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D233 -0.80285 0.00009 0.00000 0.00411 0.00411 -0.79875 D234 -0.02788 -0.00002 0.00000 0.00081 0.00080 -0.02708 D235 1.52279 -0.00045 0.00000 -0.00184 -0.00184 1.52095 D236 -1.62851 -0.00003 0.00000 0.00518 0.00519 -1.62332 D237 -1.56250 0.00045 0.00000 0.00220 0.00220 -1.56031 D238 -0.01183 0.00002 0.00000 -0.00045 -0.00045 -0.01227 D239 3.12006 0.00044 0.00000 0.00658 0.00658 3.12664 D240 2.02571 0.00037 0.00000 0.00484 0.00484 2.03055 D241 -2.70680 -0.00006 0.00000 0.00219 0.00219 -2.70460 D242 0.42509 0.00036 0.00000 0.00922 0.00922 0.43431 D243 0.15372 0.00005 0.00000 -0.00017 -0.00017 0.15355 D244 -0.94417 0.00033 0.00000 -0.00148 -0.00148 -0.94565 D245 1.07940 -0.00024 0.00000 0.00062 0.00062 1.08002 D246 -0.01849 0.00003 0.00000 -0.00069 -0.00069 -0.01918 D247 -2.07025 0.00009 0.00000 0.00631 0.00631 -2.06394 D248 3.11505 0.00037 0.00000 0.00500 0.00499 3.12004 D249 -0.15420 -0.00006 0.00000 -0.00007 -0.00007 -0.15427 D250 0.94374 -0.00034 0.00000 0.00126 0.00126 0.94500 D251 -1.07918 0.00024 0.00000 -0.00063 -0.00063 -1.07981 D252 0.01876 -0.00004 0.00000 0.00071 0.00071 0.01947 D253 2.07009 -0.00008 0.00000 -0.00619 -0.00618 2.06390 D254 -3.11516 -0.00036 0.00000 -0.00485 -0.00485 -3.12001 Item Value Threshold Converged? Maximum Force 0.003627 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.016539 0.001800 NO RMS Displacement 0.002694 0.001200 NO Predicted change in Energy=-1.982240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006643 -0.001925 0.001080 2 1 0 0.000296 -0.014043 1.100448 3 6 0 1.185910 0.019379 -0.719128 4 1 0 2.155771 0.030443 -0.194380 5 6 0 1.215083 -0.481981 -2.122152 6 1 0 2.076997 -0.022326 -2.679606 7 1 0 1.419318 -1.588414 -2.080101 8 6 0 -1.199319 0.218731 -0.694270 9 1 0 -2.138562 0.382005 -0.146553 10 6 0 -1.125957 0.445899 -2.066830 11 1 0 -2.009560 0.801014 -2.622891 12 6 0 -0.083035 -0.241848 -2.879154 13 1 0 0.121324 0.339912 -3.819783 14 1 0 -0.509385 -1.231545 -3.205510 15 6 0 -0.167784 2.366878 -1.791963 16 6 0 1.035142 2.143442 -1.090682 17 1 0 -1.103867 2.743677 -1.372456 18 6 0 0.199845 2.662452 -3.205739 19 1 0 1.207196 2.315248 -0.025228 20 6 0 2.147060 2.301486 -2.070762 21 8 0 1.603291 2.598559 -3.338527 22 8 0 -0.424087 2.936336 -4.218820 23 8 0 3.364624 2.234011 -2.010342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099457 0.000000 3 C 1.393318 2.172016 0.000000 4 H 2.171470 2.514882 1.102775 0.000000 5 C 2.496233 3.475604 1.490198 2.205397 0.000000 6 H 3.395298 4.312954 2.153893 2.487035 1.124693 7 H 2.980206 3.822063 2.119370 2.592104 1.125911 8 C 1.398098 2.171238 2.393673 3.397347 2.891224 9 H 2.171238 2.507304 3.392852 4.308964 3.987029 10 C 2.393672 3.392882 2.709787 3.801106 2.518827 11 H 3.397295 4.308955 3.800828 4.882768 3.506442 12 C 2.891219 3.986988 2.518765 3.506338 1.521785 13 H 3.838258 4.934431 3.293956 4.168728 2.180314 14 H 3.470869 4.503706 3.258977 4.214567 2.170093 15 C 2.975265 3.750077 2.914483 3.661982 3.183920 16 C 2.622949 3.244487 2.161579 2.554199 2.826509 17 H 3.260190 3.865158 3.618247 4.401675 4.042826 18 C 4.174354 5.074120 3.760504 4.452123 3.477402 19 H 2.615987 2.854707 2.398533 2.479666 3.495946 20 C 3.773152 4.475137 2.821124 2.945934 2.935798 21 O 4.528507 5.394421 3.699679 4.097086 3.334666 22 O 5.158992 6.097496 4.832036 5.594283 4.332181 23 O 4.517817 5.103868 3.364316 3.100767 3.465492 6 7 8 9 10 6 H 0.000000 7 H 1.801272 0.000000 8 C 3.838478 3.470383 0.000000 9 H 4.934651 4.503295 1.099468 0.000000 10 C 3.294487 3.258378 1.393165 2.171847 0.000000 11 H 4.169059 4.214403 2.171433 2.514848 1.102753 12 C 2.180309 2.169975 2.496385 3.475844 1.490151 13 H 2.292570 2.903398 3.395233 4.312943 2.154016 14 H 2.903129 2.261370 2.980878 3.822955 2.119097 15 C 3.396359 4.271564 2.623648 3.245159 2.164211 16 C 2.881093 3.879857 2.975645 3.750524 2.916310 17 H 4.413311 5.063027 2.616180 2.854982 2.400506 18 C 3.317913 4.563336 3.773182 4.475177 2.822760 19 H 3.642325 4.416568 3.261029 3.866037 3.620249 20 C 2.403270 3.957401 4.175027 5.074795 3.762428 21 O 2.743650 4.375868 4.528829 5.394744 3.701344 22 O 4.168727 5.333444 4.517611 5.103665 3.365406 23 O 2.682714 4.289524 5.159745 6.098253 4.833824 11 12 13 14 15 11 H 0.000000 12 C 2.205613 0.000000 13 H 2.487133 1.124717 0.000000 14 H 2.592541 1.125959 1.801278 0.000000 15 C 2.556269 2.827476 2.881706 3.881167 0.000000 16 C 3.663330 3.184111 3.396436 4.271838 1.410231 17 H 2.481492 3.496512 3.642607 4.417679 1.092801 18 C 2.947225 2.936262 2.403624 3.958058 1.490396 19 H 4.403212 4.043307 4.413583 5.063653 2.239327 20 C 4.453510 3.477840 3.318201 4.563624 2.332490 21 O 4.098291 3.335061 2.743961 4.376162 2.362677 22 O 3.101663 3.465815 2.682932 4.290141 2.505915 23 O 5.595583 4.332559 4.169014 5.333521 3.541645 16 17 18 19 20 16 C 0.000000 17 H 2.239428 0.000000 18 C 2.332501 2.251042 0.000000 19 H 1.092845 2.709167 3.354244 0.000000 20 C 1.490603 3.354355 2.282568 2.251165 0.000000 21 O 2.362781 3.348910 1.411160 3.348895 1.411086 22 O 3.541650 2.932747 1.220917 4.542361 3.409984 23 O 2.506086 4.542474 3.410038 2.932878 1.220928 21 22 23 21 O 0.000000 22 O 2.235905 0.000000 23 O 2.235903 4.441280 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 2.302733 -0.700029 -0.659610 2 1 0 2.900668 -1.254981 -1.396704 3 6 0 1.366282 -1.355222 0.137332 4 1 0 1.207536 -2.441698 0.034952 5 6 0 0.955195 -0.761284 1.440764 6 1 0 -0.058712 -1.146073 1.738863 7 1 0 1.676520 -1.131642 2.221916 8 6 0 2.303722 0.698068 -0.659461 9 1 0 2.902194 1.252323 -1.396661 10 6 0 1.369138 1.354564 0.138332 11 1 0 1.211002 2.441068 0.035545 12 6 0 0.956198 0.760500 1.441068 13 1 0 -0.057382 1.146496 1.738811 14 1 0 1.677583 1.129728 2.222770 15 6 0 -0.282676 0.704950 -1.099941 16 6 0 -0.283068 -0.705280 -1.099458 17 1 0 0.092844 1.354139 -1.894770 18 6 0 -1.419871 1.141847 -0.241344 19 1 0 0.091454 -1.355028 -1.894361 20 6 0 -1.421130 -1.140721 -0.240909 21 8 0 -2.073251 0.000975 0.271373 22 8 0 -1.882364 2.221484 0.092005 23 8 0 -1.884741 -2.219795 0.092748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191627 0.8844703 0.6771607 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8220042004 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502761773067E-01 A.U. after 13 cycles Convg = 0.7939D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001926544 0.000374995 -0.000048393 2 1 -0.000037362 -0.000621023 0.000036347 3 6 0.001232396 -0.001346836 -0.000604729 4 1 -0.000163268 -0.000097859 -0.000049948 5 6 0.000145582 0.000018928 0.000211080 6 1 -0.000285758 -0.000411961 0.000044869 7 1 0.000038358 -0.000051740 0.000033177 8 6 0.000993627 -0.000238231 0.001670494 9 1 -0.000178493 -0.000601810 -0.000042897 10 6 -0.000283226 -0.000820216 -0.001557431 11 1 0.000098049 -0.000171793 0.000093688 12 6 -0.000315513 0.000051222 -0.000030333 13 1 -0.000035135 -0.000452514 0.000222341 14 1 -0.000029091 -0.000028670 -0.000027589 15 6 0.000953953 0.000431536 -0.001701676 16 6 0.001133199 0.000491977 -0.001623067 17 1 0.000912674 0.001287780 0.000220012 18 6 0.001081707 0.000284821 0.001252694 19 1 -0.000246011 0.001559408 -0.000456733 20 6 -0.001469288 0.000713180 -0.000242931 21 8 -0.000920891 -0.000089580 0.001562954 22 8 0.000736469 -0.000345168 0.001132870 23 8 -0.001435434 0.000063554 -0.000094798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926544 RMS 0.000783712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001498165 RMS 0.000238312 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 --- -0.02620 -0.00628 0.00753 0.00792 0.01043 Eigenvalues --- 0.01492 0.01567 0.01832 0.01924 0.02203 Eigenvalues --- 0.02276 0.02540 0.02864 0.02931 0.03041 Eigenvalues --- 0.03123 0.03272 0.03444 0.03607 0.03660 Eigenvalues --- 0.04079 0.04401 0.04442 0.04989 0.05129 Eigenvalues --- 0.05230 0.05660 0.05685 0.06001 0.06212 Eigenvalues --- 0.06788 0.07055 0.07388 0.07417 0.08993 Eigenvalues --- 0.09133 0.10719 0.11615 0.11758 0.13062 Eigenvalues --- 0.13755 0.14787 0.16752 0.19953 0.21366 Eigenvalues --- 0.23084 0.24071 0.24738 0.25546 0.25950 Eigenvalues --- 0.27025 0.28595 0.29331 0.30917 0.30919 Eigenvalues --- 0.31861 0.33465 0.33725 0.33727 0.35984 Eigenvalues --- 0.42399 0.76694 0.76952 Eigenvectors required to have negative eigenvalues: R25 R8 R28 R11 R9 1 -0.32901 -0.32684 -0.22271 -0.21886 -0.19990 R26 R27 R10 R31 R15 1 -0.19952 -0.18601 -0.18470 -0.18124 -0.17997 RFO step: Lambda0=2.185706573D-05 Lambda=-6.63192069D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.01329730 RMS(Int)= 0.00030906 Iteration 2 RMS(Cart)= 0.00021063 RMS(Int)= 0.00018805 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00018805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07767 0.00004 0.00000 0.00029 0.00029 2.07796 R2 2.63299 0.00047 0.00000 0.01251 0.01243 2.64542 R3 2.64202 -0.00111 0.00000 -0.02264 -0.02240 2.61962 R4 4.95665 0.00054 0.00000 0.04198 0.04175 4.99840 R5 4.94350 0.00049 0.00000 0.13113 0.13157 5.07507 R6 2.08394 -0.00020 0.00000 -0.00012 0.00001 2.08395 R7 2.81607 -0.00028 0.00000 -0.00105 -0.00107 2.81500 R8 4.08479 0.00043 0.00000 -0.00581 -0.00590 4.07889 R9 4.53257 0.00044 0.00000 0.08858 0.08844 4.62101 R10 5.33115 -0.00038 0.00000 0.00172 0.00148 5.33263 R11 4.82674 0.00022 0.00000 -0.01074 -0.01092 4.81581 R12 2.12536 -0.00051 0.00000 -0.00751 -0.00749 2.11787 R13 2.12766 0.00006 0.00000 0.00001 0.00001 2.12768 R14 2.87576 -0.00017 0.00000 0.00243 0.00240 2.87816 R15 5.34133 0.00009 0.00000 0.02071 0.02083 5.36216 R16 4.54152 0.00035 0.00000 0.06061 0.06056 4.60209 R17 5.18475 -0.00009 0.00000 0.03565 0.03582 5.22057 R18 5.06959 -0.00027 0.00000 0.01094 0.01094 5.08053 R19 2.07769 0.00004 0.00000 0.00034 0.00034 2.07803 R20 2.63270 0.00049 0.00000 0.01218 0.01207 2.64477 R21 4.95798 0.00054 0.00000 0.04716 0.04694 5.00492 R22 4.94386 0.00048 0.00000 0.13133 0.13170 5.07556 R23 2.08390 -0.00020 0.00000 -0.00023 -0.00013 2.08377 R24 2.81598 -0.00030 0.00000 -0.00140 -0.00147 2.81451 R25 4.08977 0.00040 0.00000 0.00510 0.00503 4.09479 R26 4.53630 0.00041 0.00000 0.09307 0.09294 4.62924 R27 5.33424 -0.00040 0.00000 0.00972 0.00952 5.34376 R28 4.83065 0.00020 0.00000 0.00041 0.00025 4.83089 R29 2.12541 -0.00052 0.00000 -0.00749 -0.00748 2.11793 R30 2.12775 0.00004 0.00000 -0.00003 -0.00003 2.12773 R31 5.34316 0.00008 0.00000 0.02600 0.02615 5.36930 R32 4.54219 0.00034 0.00000 0.06462 0.06457 4.60676 R33 5.18533 -0.00009 0.00000 0.04050 0.04063 5.22596 R34 5.07001 -0.00026 0.00000 0.01183 0.01182 5.08183 R35 2.66495 -0.00120 0.00000 -0.00215 -0.00232 2.66263 R36 2.06510 -0.00032 0.00000 -0.00065 -0.00031 2.06479 R37 2.81644 -0.00148 0.00000 -0.02135 -0.02124 2.79520 R38 2.06518 -0.00032 0.00000 -0.00016 0.00024 2.06541 R39 2.81683 -0.00150 0.00000 -0.02041 -0.02026 2.79657 R40 2.66671 -0.00143 0.00000 -0.02113 -0.02132 2.64539 R41 2.30720 -0.00103 0.00000 -0.00642 -0.00633 2.30087 R42 2.66657 -0.00142 0.00000 -0.02141 -0.02161 2.64495 R43 2.30722 -0.00106 0.00000 -0.00661 -0.00650 2.30072 A1 2.10787 -0.00001 0.00000 -0.01438 -0.01413 2.09374 A2 2.09953 -0.00001 0.00000 0.01893 0.01858 2.11811 A3 2.00723 0.00012 0.00000 0.02215 0.02167 2.02890 A4 1.58769 0.00022 0.00000 0.02816 0.02849 1.61618 A5 2.06083 0.00004 0.00000 -0.00104 -0.00115 2.05968 A6 1.57351 -0.00001 0.00000 0.00380 0.00373 1.57725 A7 1.82454 -0.00014 0.00000 -0.00963 -0.00966 1.81488 A8 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0.01359 1.85851 D195 -0.94867 0.00003 0.00000 0.00766 0.00773 -0.94095 D196 -0.47389 0.00005 0.00000 0.00366 0.00371 -0.47018 D197 -0.46704 0.00003 0.00000 -0.00289 -0.00283 -0.46987 D198 0.00006 0.00000 0.00000 0.00024 0.00024 0.00030 D199 -2.24758 -0.00006 0.00000 -0.05297 -0.05256 -2.30014 D200 1.37815 0.00018 0.00000 0.01179 0.01173 1.38988 D201 1.29799 0.00008 0.00000 0.05654 0.05624 1.35424 D202 1.77278 0.00011 0.00000 0.05254 0.05223 1.82501 D203 1.77962 0.00008 0.00000 0.04599 0.04568 1.82531 D204 2.24672 0.00005 0.00000 0.04912 0.04876 2.29548 D205 -0.00091 0.00000 0.00000 -0.00409 -0.00404 -0.00495 D206 -2.65836 0.00023 0.00000 0.06067 0.06024 -2.59812 D207 -2.32637 -0.00016 0.00000 -0.00361 -0.00348 -2.32985 D208 -1.85158 -0.00013 0.00000 -0.00761 -0.00750 -1.85908 D209 -1.84474 -0.00016 0.00000 -0.01417 -0.01404 -1.85878 D210 -1.37764 -0.00018 0.00000 -0.01103 -0.01097 -1.38861 D211 2.65791 -0.00024 0.00000 -0.06424 -0.06377 2.59414 D212 0.00046 0.00000 0.00000 0.00052 0.00052 0.00098 D213 -0.27722 0.00012 0.00000 0.00761 0.00768 -0.26954 D214 -1.82534 -0.00004 0.00000 0.01174 0.01185 -1.81349 D215 1.31926 0.00009 0.00000 -0.02790 -0.02790 1.29135 D216 -0.79715 0.00012 0.00000 0.00062 0.00062 -0.79653 D217 -2.34528 -0.00003 0.00000 0.00475 0.00480 -2.34048 D218 0.79932 0.00009 0.00000 -0.03489 -0.03495 0.76436 D219 0.02708 0.00001 0.00000 -0.00175 -0.00173 0.02535 D220 -1.52104 -0.00015 0.00000 0.00238 0.00245 -1.51859 D221 1.62355 -0.00003 0.00000 -0.03726 -0.03731 1.58625 D222 1.55962 0.00017 0.00000 0.00238 0.00234 1.56196 D223 0.01150 0.00001 0.00000 0.00651 0.00652 0.01802 D224 -3.12709 0.00013 0.00000 -0.03312 -0.03323 3.12286 D225 -2.02993 -0.00014 0.00000 -0.05792 -0.05798 -2.08792 D226 2.70512 -0.00029 0.00000 -0.05379 -0.05380 2.65132 D227 -0.43346 -0.00017 0.00000 -0.09343 -0.09356 -0.52702 D228 0.27692 -0.00011 0.00000 -0.00674 -0.00681 0.27011 D229 1.82496 0.00004 0.00000 -0.01153 -0.01163 1.81333 D230 -1.31932 -0.00009 0.00000 0.02709 0.02709 -1.29223 D231 0.79750 -0.00012 0.00000 0.00175 0.00173 0.79923 D232 2.34553 0.00004 0.00000 -0.00305 -0.00308 2.34244 D233 -0.79875 -0.00010 0.00000 0.03557 0.03564 -0.76311 D234 -0.02708 0.00000 0.00000 0.00259 0.00256 -0.02452 D235 1.52095 0.00015 0.00000 -0.00220 -0.00225 1.51870 D236 -1.62332 0.00002 0.00000 0.03642 0.03647 -1.58685 D237 -1.56031 -0.00016 0.00000 -0.00260 -0.00259 -1.56289 D238 -0.01227 0.00000 0.00000 -0.00739 -0.00740 -0.01968 D239 3.12664 -0.00014 0.00000 0.03122 0.03132 -3.12523 D240 2.03055 0.00014 0.00000 0.06237 0.06243 2.09298 D241 -2.70460 0.00030 0.00000 0.05758 0.05761 -2.64699 D242 0.43431 0.00017 0.00000 0.09619 0.09633 0.53064 D243 0.15355 -0.00004 0.00000 0.00053 0.00049 0.15405 D244 -0.94565 -0.00024 0.00000 -0.01100 -0.01099 -0.95664 D245 1.08002 0.00018 0.00000 0.00041 0.00035 1.08037 D246 -0.01918 -0.00001 0.00000 -0.01113 -0.01113 -0.03031 D247 -2.06394 0.00009 0.00000 0.03171 0.03151 -2.03244 D248 3.12004 -0.00011 0.00000 0.02018 0.02002 3.14006 D249 -0.15427 0.00005 0.00000 -0.00188 -0.00184 -0.15611 D250 0.94500 0.00025 0.00000 0.00960 0.00960 0.95460 D251 -1.07981 -0.00019 0.00000 -0.00004 0.00001 -1.07979 D252 0.01947 0.00001 0.00000 0.01145 0.01145 0.03092 D253 2.06390 -0.00008 0.00000 -0.03054 -0.03034 2.03357 D254 -3.12001 0.00011 0.00000 -0.01905 -0.01890 -3.13890 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.116126 0.001800 NO RMS Displacement 0.013336 0.001200 NO Predicted change in Energy=-1.540832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013674 -0.015796 -0.004231 2 1 0 0.007552 -0.066752 1.093993 3 6 0 1.185345 0.029811 -0.725330 4 1 0 2.149621 0.043341 -0.190438 5 6 0 1.213600 -0.488341 -2.121658 6 1 0 2.066999 -0.035192 -2.689462 7 1 0 1.391908 -1.598633 -2.065562 8 6 0 -1.196623 0.201180 -0.693599 9 1 0 -2.151708 0.330545 -0.164167 10 6 0 -1.119833 0.451508 -2.068441 11 1 0 -2.008497 0.809050 -2.614660 12 6 0 -0.085751 -0.249324 -2.879456 13 1 0 0.127731 0.323276 -3.818956 14 1 0 -0.510383 -1.248668 -3.177369 15 6 0 -0.162175 2.376031 -1.795612 16 6 0 1.039622 2.151329 -1.095272 17 1 0 -1.074405 2.798294 -1.367375 18 6 0 0.210046 2.678392 -3.194872 19 1 0 1.205866 2.376699 -0.038790 20 6 0 2.139271 2.319256 -2.071297 21 8 0 1.601768 2.611517 -3.330141 22 8 0 -0.405292 2.929167 -4.215138 23 8 0 3.352671 2.230700 -2.025516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099611 0.000000 3 C 1.399897 2.169437 0.000000 4 H 2.172099 2.500069 1.102778 0.000000 5 C 2.492588 3.460159 1.489634 2.210979 0.000000 6 H 3.397064 4.307766 2.153916 2.501622 1.120730 7 H 2.954678 3.774373 2.119132 2.605052 1.125917 8 C 1.386244 2.171937 2.388335 3.387540 2.885128 9 H 2.171801 2.530458 3.397244 4.310987 3.978397 10 C 2.388079 3.397143 2.701041 3.792469 2.516160 11 H 3.387334 4.311101 3.791755 4.873715 3.508302 12 C 2.885594 3.978736 2.516716 3.509039 1.523056 13 H 3.832375 4.929872 3.282559 4.163237 2.172247 14 H 3.440276 4.462031 3.243840 4.203173 2.159801 15 C 2.991979 3.787588 2.909650 3.655465 3.194322 16 C 2.645040 3.282977 2.158456 2.548418 2.837533 17 H 3.301881 3.929053 3.630867 4.401056 4.075031 18 C 4.181972 5.096193 3.750310 4.442079 3.491004 19 H 2.685611 2.947814 2.445331 2.521553 3.542153 20 C 3.789512 4.500702 2.821907 2.952546 2.956688 21 O 4.535870 5.411804 3.691024 4.093093 3.349661 22 O 5.153437 6.110061 4.807821 5.572591 4.322364 23 O 4.523784 5.118539 3.351373 3.098286 3.460932 6 7 8 9 10 6 H 0.000000 7 H 1.813655 0.000000 8 C 3.832828 3.438329 0.000000 9 H 4.930352 4.460297 1.099646 0.000000 10 C 3.283055 3.242212 1.399554 2.169253 0.000000 11 H 4.162692 4.202523 2.172354 2.500879 1.102685 12 C 2.171701 2.160216 2.492982 3.460812 1.489375 13 H 2.272668 2.892451 3.396568 4.307364 2.153408 14 H 2.890238 2.230987 2.956704 3.777202 2.119376 15 C 3.403261 4.276214 2.648489 3.286924 2.166872 16 C 2.894446 3.889446 2.994197 3.790356 2.915424 17 H 4.432266 5.089513 2.685872 2.949250 2.449686 18 C 3.326749 4.578765 3.790997 4.502826 2.827797 19 H 3.685760 4.466059 3.306601 3.933925 3.637955 20 C 2.435319 3.988539 4.184791 5.099472 3.756361 21 O 2.762605 4.400974 4.537849 5.414315 3.696572 22 O 4.150582 5.324620 4.524307 5.119880 3.355245 23 O 2.688502 4.302323 5.156455 6.113379 4.813592 11 12 13 14 15 11 H 0.000000 12 C 2.210707 0.000000 13 H 2.499955 1.120762 0.000000 14 H 2.606759 1.125945 1.813789 0.000000 15 C 2.556399 2.841312 2.896855 3.894733 0.000000 16 C 3.660776 3.195765 3.404670 4.277572 1.409001 17 H 2.526923 3.542853 3.685254 4.469016 1.092638 18 C 2.958550 2.959478 2.437792 3.992634 1.479154 19 H 4.407352 4.078438 4.434927 5.093081 2.226648 20 C 4.447464 3.493057 3.329346 4.579754 2.318594 21 O 4.098147 3.351903 2.765461 4.402903 2.349836 22 O 3.102691 3.462507 2.689189 4.306078 2.493826 23 O 5.577661 4.324637 4.153906 5.325031 3.525354 16 17 18 19 20 16 C 0.000000 17 H 2.227491 0.000000 18 C 2.318256 2.236948 0.000000 19 H 1.092970 2.672549 3.323180 0.000000 20 C 1.479881 3.324560 2.261263 2.237326 0.000000 21 O 2.349983 3.324040 1.399879 3.323382 1.399649 22 O 3.525105 2.928241 1.217568 4.510314 3.382727 23 O 2.494363 4.511576 3.382886 2.928680 1.217489 21 22 23 21 O 0.000000 22 O 2.216395 0.000000 23 O 2.216469 4.405064 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 2.309007 -0.696794 -0.664724 2 1 0 2.921793 -1.270469 -1.375030 3 6 0 1.356501 -1.351759 0.124875 4 1 0 1.201602 -2.437921 0.013619 5 6 0 0.971624 -0.762336 1.437682 6 1 0 -0.037724 -1.134264 1.752200 7 1 0 1.719808 -1.119177 2.199637 8 6 0 2.313494 0.689443 -0.663672 9 1 0 2.929172 1.259978 -1.374061 10 6 0 1.366178 1.349264 0.127516 11 1 0 1.214633 2.435777 0.015992 12 6 0 0.975740 0.760714 1.438778 13 1 0 -0.032025 1.138396 1.751625 14 1 0 1.724544 1.111802 2.202833 15 6 0 -0.298764 0.703918 -1.100015 16 6 0 -0.300262 -0.705081 -1.098185 17 1 0 0.033345 1.335058 -1.927797 18 6 0 -1.428360 1.132462 -0.246634 19 1 0 0.026966 -1.337483 -1.927386 20 6 0 -1.432253 -1.128796 -0.244307 21 8 0 -2.073649 0.003330 0.271366 22 8 0 -1.877976 2.205369 0.112793 23 8 0 -1.885818 -2.199687 0.115903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2302437 0.8803382 0.6782786 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1606103980 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.495305243815E-01 A.U. after 14 cycles Convg = 0.9041D-08 -V/T = 0.9990 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 0.004474328 -0.000350226 0.003809708 2 1 -0.001096971 0.000110258 0.000144962 3 6 0.001841036 0.004954572 -0.000299878 4 1 0.000040424 -0.000052712 -0.000758472 5 6 -0.002162660 0.000177976 0.000916934 6 1 0.002286283 -0.000515476 -0.000169822 7 1 0.002123830 0.000419815 0.000033613 8 6 -0.005331606 0.001595789 -0.001986322 9 1 0.000405984 -0.000191806 0.000996749 10 6 0.000862332 0.005370127 -0.000887163 11 1 0.000597206 -0.000116346 -0.000359571 12 6 0.000276050 -0.000293602 0.002466166 13 1 -0.000987221 0.000087357 -0.002084772 14 1 -0.000942400 0.001011138 -0.001737252 15 6 -0.012193133 -0.003618595 0.002916531 16 6 0.002100346 -0.005948570 0.011368654 17 1 -0.001045469 -0.001041613 0.000288212 18 6 -0.005897548 -0.002563114 -0.004153480 19 1 -0.000000444 -0.001229028 0.000793954 20 6 0.005217224 -0.004611384 0.002549903 21 8 0.005645185 0.003289787 -0.008601007 22 8 -0.006633970 0.003350673 -0.007590905 23 8 0.010421193 0.000164980 0.002343257 ------------------------------------------------------------------- Cartesian Forces: Max 0.012193133 RMS 0.003739127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010440647 RMS 0.001383331 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02899 0.00626 0.00731 0.00805 0.01078 Eigenvalues --- 0.01491 0.01563 0.01823 0.01939 0.02257 Eigenvalues --- 0.02289 0.02526 0.02850 0.02900 0.03068 Eigenvalues --- 0.03106 0.03246 0.03437 0.03615 0.03675 Eigenvalues --- 0.04068 0.04379 0.04445 0.04919 0.05115 Eigenvalues --- 0.05161 0.05663 0.05666 0.05937 0.06181 Eigenvalues --- 0.06830 0.07034 0.07395 0.07486 0.09053 Eigenvalues --- 0.09088 0.10693 0.11650 0.11801 0.13113 Eigenvalues --- 0.13734 0.14854 0.16762 0.19925 0.21343 Eigenvalues --- 0.23060 0.24138 0.24739 0.25649 0.25903 Eigenvalues --- 0.26821 0.28469 0.29371 0.30917 0.30920 Eigenvalues --- 0.31919 0.33527 0.33725 0.33728 0.36173 Eigenvalues --- 0.42904 0.77146 0.77621 Eigenvectors required to have negative eigenvalues: R8 R25 R11 R28 R10 1 -0.31088 -0.30504 -0.21316 -0.20881 -0.16901 R27 R15 R31 D242 D227 1 -0.16452 -0.15398 -0.15139 0.13170 -0.13012 RFO step: Lambda0=7.680724288D-04 Lambda=-2.38331693D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00738980 RMS(Int)= 0.00011465 Iteration 2 RMS(Cart)= 0.00007094 RMS(Int)= 0.00007434 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.00012 0.00000 0.00020 0.00020 2.07816 R2 2.64542 0.00200 0.00000 -0.00903 -0.00900 2.63642 R3 2.61962 0.00558 0.00000 0.02140 0.02151 2.64113 R4 4.99840 -0.00099 0.00000 -0.01160 -0.01163 4.98677 R5 5.07507 -0.00051 0.00000 -0.06057 -0.06042 5.01465 R6 2.08395 0.00010 0.00000 -0.00110 -0.00107 2.08288 R7 2.81500 0.00096 0.00000 0.00005 0.00009 2.81509 R8 4.07889 -0.00205 0.00000 0.02806 0.02802 4.10692 R9 4.62101 -0.00091 0.00000 -0.02674 -0.02680 4.59420 R10 5.33263 0.00085 0.00000 0.01507 0.01490 5.34754 R11 4.81581 -0.00113 0.00000 0.02353 0.02347 4.83928 R12 2.11787 0.00283 0.00000 0.00515 0.00516 2.12303 R13 2.12768 -0.00008 0.00000 0.00037 0.00037 2.12805 R14 2.87816 0.00520 0.00000 0.00495 0.00494 2.88310 R15 5.36216 -0.00037 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-0.00020 0.00000 -0.00821 -0.00821 2.80384 D162 1.68488 -0.00048 0.00000 -0.00759 -0.00759 1.67729 D163 -1.92016 -0.00042 0.00000 -0.00608 -0.00607 -1.92623 D164 2.02465 -0.00055 0.00000 -0.00552 -0.00551 2.01913 D165 -0.05574 0.00008 0.00000 -0.00081 -0.00081 -0.05655 D166 0.81321 0.00020 0.00000 0.03061 0.03061 0.84382 D167 -0.31397 -0.00007 0.00000 0.03123 0.03123 -0.28274 D168 2.36417 -0.00002 0.00000 0.03274 0.03276 2.39693 D169 0.02580 -0.00014 0.00000 0.03330 0.03331 0.05911 D170 -2.05459 0.00049 0.00000 0.03801 0.03802 -2.01657 D171 -0.46189 0.00020 0.00000 -0.00472 -0.00470 -0.46660 D172 -0.06602 0.00009 0.00000 -0.00137 -0.00138 -0.06740 D173 0.95203 -0.00111 0.00000 -0.01158 -0.01156 0.94047 D174 0.33404 -0.00065 0.00000 -0.00737 -0.00734 0.32671 D175 3.02127 -0.00002 0.00000 -0.00487 -0.00485 3.01642 D176 2.40328 0.00045 0.00000 -0.00065 -0.00063 2.40266 D177 -0.00088 0.00000 0.00000 0.00041 0.00041 -0.00046 D178 0.46989 0.00054 0.00000 0.00110 0.00108 0.47097 D179 0.47020 0.00056 0.00000 0.00518 0.00514 0.47534 D180 0.94037 0.00061 0.00000 0.00170 0.00165 0.94202 D181 -1.36007 0.00028 0.00000 0.03190 0.03199 -1.32807 D182 2.32995 -0.00032 0.00000 -0.00733 -0.00739 2.32256 D183 -0.47121 -0.00054 0.00000 -0.00049 -0.00045 -0.47166 D184 -0.00044 0.00000 0.00000 0.00021 0.00021 -0.00023 D185 -0.00014 0.00002 0.00000 0.00428 0.00428 0.00414 D186 0.47004 0.00007 0.00000 0.00080 0.00078 0.47082 D187 -1.83040 -0.00026 0.00000 0.03100 0.03113 -1.79927 D188 1.85962 -0.00086 0.00000 -0.00823 -0.00826 1.85136 D189 -0.47232 -0.00055 0.00000 -0.00413 -0.00409 -0.47641 D190 -0.00155 -0.00001 0.00000 -0.00343 -0.00343 -0.00498 D191 -0.00125 0.00001 0.00000 0.00064 0.00064 -0.00061 D192 0.46893 0.00006 0.00000 -0.00284 -0.00286 0.46607 D193 -1.83151 -0.00027 0.00000 0.02736 0.02749 -1.80402 D194 1.85851 -0.00087 0.00000 -0.01187 -0.01190 1.84661 D195 -0.94095 -0.00061 0.00000 -0.00140 -0.00135 -0.94229 D196 -0.47018 -0.00007 0.00000 -0.00070 -0.00068 -0.47086 D197 -0.46987 -0.00005 0.00000 0.00337 0.00338 -0.46649 D198 0.00030 0.00000 0.00000 -0.00011 -0.00011 0.00019 D199 -2.30014 -0.00033 0.00000 0.03009 0.03023 -2.26990 D200 1.38988 -0.00093 0.00000 -0.00914 -0.00915 1.38073 D201 1.35424 -0.00027 0.00000 -0.02941 -0.02949 1.32475 D202 1.82501 0.00027 0.00000 -0.02872 -0.02882 1.79618 D203 1.82531 0.00029 0.00000 -0.02464 -0.02476 1.80055 D204 2.29548 0.00034 0.00000 -0.02812 -0.02825 2.26723 D205 -0.00495 0.00001 0.00000 0.00208 0.00209 -0.00286 D206 -2.59812 -0.00059 0.00000 -0.03715 -0.03729 -2.63541 D207 -2.32985 0.00032 0.00000 0.00731 0.00738 -2.32248 D208 -1.85908 0.00086 0.00000 0.00801 0.00804 -1.85104 D209 -1.85878 0.00087 0.00000 0.01208 0.01211 -1.84667 D210 -1.38861 0.00093 0.00000 0.00860 0.00862 -1.37999 D211 2.59414 0.00059 0.00000 0.03880 0.03896 2.63310 D212 0.00098 -0.00001 0.00000 -0.00042 -0.00043 0.00055 D213 -0.26954 -0.00038 0.00000 -0.00556 -0.00550 -0.27504 D214 -1.81349 0.00030 0.00000 -0.01135 -0.01124 -1.82473 D215 1.29135 -0.00013 0.00000 0.01662 0.01664 1.30799 D216 -0.79653 -0.00045 0.00000 0.00142 0.00141 -0.79512 D217 -2.34048 0.00023 0.00000 -0.00437 -0.00433 -2.34481 D218 0.76436 -0.00020 0.00000 0.02360 0.02355 0.78791 D219 0.02535 0.00001 0.00000 0.00059 0.00060 0.02595 D220 -1.51859 0.00069 0.00000 -0.00520 -0.00514 -1.52374 D221 1.58625 0.00026 0.00000 0.02277 0.02273 1.60898 D222 1.56196 -0.00080 0.00000 -0.00235 -0.00239 1.55958 D223 0.01802 -0.00013 0.00000 -0.00815 -0.00813 0.00989 D224 3.12286 -0.00055 0.00000 0.01982 0.01975 -3.14058 D225 -2.08792 -0.00012 0.00000 0.03501 0.03498 -2.05294 D226 2.65132 0.00056 0.00000 0.02922 0.02924 2.68056 D227 -0.52702 0.00013 0.00000 0.05719 0.05712 -0.46991 D228 0.27011 0.00037 0.00000 0.00531 0.00525 0.27536 D229 1.81333 -0.00031 0.00000 0.01132 0.01122 1.82455 D230 -1.29223 0.00013 0.00000 -0.01630 -0.01632 -1.30854 D231 0.79923 0.00043 0.00000 -0.00264 -0.00263 0.79660 D232 2.34244 -0.00024 0.00000 0.00337 0.00334 2.34578 D233 -0.76311 0.00019 0.00000 -0.02425 -0.02419 -0.78730 D234 -0.02452 -0.00001 0.00000 -0.00089 -0.00090 -0.02542 D235 1.51870 -0.00068 0.00000 0.00512 0.00507 1.52377 D236 -1.58685 -0.00025 0.00000 -0.02250 -0.02247 -1.60932 D237 -1.56289 0.00081 0.00000 0.00286 0.00289 -1.56001 D238 -0.01968 0.00014 0.00000 0.00887 0.00886 -0.01082 D239 -3.12523 0.00057 0.00000 -0.01874 -0.01868 3.13928 D240 2.09298 0.00011 0.00000 -0.03726 -0.03723 2.05575 D241 -2.64699 -0.00056 0.00000 -0.03125 -0.03126 -2.67825 D242 0.53064 -0.00013 0.00000 -0.05887 -0.05879 0.47185 D243 0.15405 0.00000 0.00000 0.00064 0.00065 0.15469 D244 -0.95664 0.00121 0.00000 0.01026 0.01030 -0.94634 D245 1.08037 -0.00101 0.00000 0.00402 0.00398 1.08436 D246 -0.03031 0.00020 0.00000 0.01364 0.01364 -0.01667 D247 -2.03244 -0.00066 0.00000 -0.01767 -0.01780 -2.05023 D248 3.14006 0.00055 0.00000 -0.00805 -0.00814 3.13192 D249 -0.15611 0.00004 0.00000 0.00055 0.00055 -0.15557 D250 0.95460 -0.00118 0.00000 -0.00920 -0.00923 0.94537 D251 -1.07979 0.00101 0.00000 -0.00416 -0.00413 -1.08392 D252 0.03092 -0.00020 0.00000 -0.01391 -0.01390 0.01702 D253 2.03357 0.00066 0.00000 0.01727 0.01739 2.05096 D254 -3.13890 -0.00056 0.00000 0.00752 0.00762 -3.13129 Item Value Threshold Converged? Maximum Force 0.010441 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.052743 0.001800 NO RMS Displacement 0.007373 0.001200 NO Predicted change in Energy=-8.621471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007625 -0.009734 -0.000583 2 1 0 0.002263 -0.040523 1.098658 3 6 0 1.187772 0.017544 -0.719387 4 1 0 2.155141 0.032241 -0.191318 5 6 0 1.215491 -0.486454 -2.120945 6 1 0 2.074946 -0.030194 -2.682487 7 1 0 1.408281 -1.594879 -2.072367 8 6 0 -1.200030 0.210117 -0.695708 9 1 0 -2.145534 0.356018 -0.153373 10 6 0 -1.127701 0.443791 -2.069002 11 1 0 -2.011949 0.801951 -2.620904 12 6 0 -0.086057 -0.246232 -2.879854 13 1 0 0.120857 0.331309 -3.821026 14 1 0 -0.512025 -1.240463 -3.193196 15 6 0 -0.164985 2.377470 -1.793048 16 6 0 1.038184 2.153469 -1.091704 17 1 0 -1.091101 2.774222 -1.369909 18 6 0 0.201926 2.672201 -3.205356 19 1 0 1.208226 2.348789 -0.029927 20 6 0 2.148993 2.310562 -2.070631 21 8 0 1.604921 2.609450 -3.337106 22 8 0 -0.422503 2.934911 -4.221335 23 8 0 3.366169 2.231823 -2.012841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099716 0.000000 3 C 1.395134 2.171195 0.000000 4 H 2.171566 2.510819 1.102213 0.000000 5 C 2.493835 3.469383 1.489681 2.208042 0.000000 6 H 3.395605 4.311980 2.154790 2.493242 1.123461 7 H 2.968125 3.801093 2.116385 2.596857 1.126114 8 C 1.397628 2.174415 2.395673 3.397532 2.889854 9 H 2.174345 2.517511 3.397921 4.313013 3.984670 10 C 2.395541 3.397860 2.713773 3.804224 2.521628 11 H 3.397386 4.312998 3.803851 4.884668 3.510886 12 C 2.890032 3.984805 2.521872 3.511231 1.525673 13 H 3.837786 4.935140 3.294985 4.171634 2.181109 14 H 3.458597 4.486018 3.254478 4.212461 2.168540 15 C 2.989388 3.773145 2.924372 3.667236 3.196137 16 C 2.638884 3.268702 2.173286 2.560839 2.839008 17 H 3.286242 3.900264 3.635343 4.409720 4.064042 18 C 4.184168 5.091490 3.768175 4.457451 3.490038 19 H 2.653636 2.904627 2.431147 2.507805 3.522926 20 C 3.784161 4.492264 2.829794 2.953405 2.949111 21 O 4.537931 5.409886 3.707350 4.103746 3.348929 22 O 5.163120 6.110316 4.834011 5.595604 4.335943 23 O 4.522859 5.114767 3.364739 3.102048 3.467872 6 7 8 9 10 6 H 0.000000 7 H 1.806911 0.000000 8 C 3.838035 3.457816 0.000000 9 H 4.935385 4.485325 1.099724 0.000000 10 C 3.295144 3.253827 1.394909 2.171019 0.000000 11 H 4.171207 4.212322 2.171602 2.511057 1.102165 12 C 2.180725 2.168854 2.493929 3.469560 1.489508 13 H 2.290288 2.902666 3.395150 4.311475 2.154330 14 H 2.901378 2.251542 2.969003 3.802319 2.116502 15 C 3.406647 4.281675 2.640624 3.270685 2.177634 16 C 2.893761 3.892144 2.990490 3.774566 2.927314 17 H 4.428484 5.082264 2.653497 2.905081 2.433306 18 C 3.329345 4.576782 3.784927 4.493314 2.832846 19 H 3.666993 4.445683 3.288902 3.903086 3.639148 20 C 2.420535 3.975063 4.185479 5.093042 3.771148 21 O 2.759922 4.394839 4.538891 5.411102 3.710173 22 O 4.170990 5.337493 4.523173 5.115451 3.366826 23 O 2.689313 4.298897 5.164524 6.111885 4.836846 11 12 13 14 15 11 H 0.000000 12 C 2.207896 0.000000 13 H 2.492120 1.123465 0.000000 14 H 2.597835 1.126112 1.806981 0.000000 15 C 2.564934 2.840985 2.895026 3.894906 0.000000 16 C 3.669927 3.196868 3.407485 4.282312 1.410558 17 H 2.510538 3.523236 3.666694 4.447179 1.092772 18 C 2.956461 2.950617 2.421859 3.977288 1.488658 19 H 4.413093 4.065880 4.430014 5.084119 2.234977 20 C 4.460061 3.491058 3.330864 4.577220 2.331527 21 O 4.106306 3.350135 2.761621 4.395907 2.360190 22 O 3.104391 3.468781 2.689653 4.301028 2.504723 23 O 5.598074 4.337089 4.172953 5.337640 3.540985 16 17 18 19 20 16 C 0.000000 17 H 2.235305 0.000000 18 C 2.331509 2.247485 0.000000 19 H 1.092901 2.695079 3.346727 0.000000 20 C 1.488917 3.347268 2.282423 2.247437 0.000000 21 O 2.360284 3.341489 1.410565 3.341069 1.410428 22 O 3.541024 2.933168 1.221123 4.535495 3.409975 23 O 2.504826 4.535948 3.410053 2.932976 1.221089 21 22 23 21 O 0.000000 22 O 2.235673 0.000000 23 O 2.235682 4.441376 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 2.305850 -0.700682 -0.663967 2 1 0 2.912083 -1.261390 -1.390234 3 6 0 1.368002 -1.357543 0.133136 4 1 0 1.208543 -2.442902 0.026167 5 6 0 0.966598 -0.763221 1.438818 6 1 0 -0.044752 -1.143907 1.746085 7 1 0 1.701404 -1.127680 2.210416 8 6 0 2.308091 0.696944 -0.663461 9 1 0 2.915761 1.256118 -1.389721 10 6 0 1.372949 1.356226 0.134430 11 1 0 1.215192 2.441761 0.027220 12 6 0 0.968783 0.762450 1.439311 13 1 0 -0.041621 1.146379 1.745669 14 1 0 1.704025 1.123860 2.211922 15 6 0 -0.295476 0.704920 -1.104217 16 6 0 -0.296214 -0.705638 -1.103220 17 1 0 0.059842 1.346732 -1.914140 18 6 0 -1.426740 1.142175 -0.240993 19 1 0 0.056358 -1.348345 -1.913808 20 6 0 -1.428682 -1.140247 -0.239794 21 8 0 -2.078339 0.001704 0.273240 22 8 0 -1.880473 2.222152 0.103851 23 8 0 -1.884414 -2.219222 0.105430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2176696 0.8803429 0.6748898 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3668704222 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503612199894E-01 A.U. after 14 cycles Convg = 0.7922D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610826 0.000401893 -0.000806608 2 1 -0.000482888 0.000091480 -0.000199004 3 6 -0.001415304 -0.000174392 0.000509100 4 1 0.000081168 -0.000006253 -0.000269480 5 6 -0.002314834 0.000705897 -0.000499843 6 1 0.000262405 -0.000454010 0.000066938 7 1 0.000748573 0.000253131 -0.000255492 8 6 0.000527037 0.000469734 -0.000835622 9 1 0.000407423 -0.000081334 0.000322454 10 6 0.000219368 -0.000294892 0.001439000 11 1 0.000177432 -0.000013273 -0.000181898 12 6 0.001686146 -0.000061060 0.001870806 13 1 -0.000249818 -0.000360656 -0.000259799 14 1 -0.000097565 0.000414089 -0.000741786 15 6 0.001087593 0.000527863 0.000074567 16 6 -0.000467582 0.001027602 -0.000759640 17 1 0.000062264 -0.000619294 0.000041489 18 6 0.000448882 -0.001252595 -0.000296316 19 1 -0.000225606 -0.000564912 -0.000135668 20 6 -0.000344274 -0.001073897 -0.000743674 21 8 -0.000143556 0.000410433 0.000372749 22 8 0.000964983 0.000097176 0.001386406 23 8 -0.001542672 0.000557273 -0.000098677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314834 RMS 0.000718958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001714734 RMS 0.000209140 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02895 0.00377 0.00742 0.00796 0.01071 Eigenvalues --- 0.01495 0.01566 0.01821 0.01919 0.02226 Eigenvalues --- 0.02272 0.02540 0.02864 0.02923 0.03050 Eigenvalues --- 0.03117 0.03262 0.03437 0.03606 0.03649 Eigenvalues --- 0.04078 0.04401 0.04450 0.04967 0.05133 Eigenvalues --- 0.05209 0.05651 0.05681 0.05984 0.06198 Eigenvalues --- 0.06799 0.07043 0.07389 0.07414 0.09021 Eigenvalues --- 0.09132 0.10773 0.11655 0.11773 0.13078 Eigenvalues --- 0.13774 0.14842 0.16807 0.19973 0.21366 Eigenvalues --- 0.23122 0.24166 0.24785 0.25657 0.26009 Eigenvalues --- 0.26978 0.28609 0.29480 0.30917 0.30920 Eigenvalues --- 0.31888 0.33520 0.33725 0.33730 0.36621 Eigenvalues --- 0.43843 0.76916 0.77703 Eigenvectors required to have negative eigenvalues: R8 R25 R11 R28 R10 1 -0.30286 -0.29437 -0.20600 -0.19911 -0.16359 R27 R15 D242 R31 D227 1 -0.15728 -0.14676 0.14330 -0.14318 -0.14157 RFO step: Lambda0=1.337886252D-05 Lambda=-2.35351684D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00550781 RMS(Int)= 0.00004030 Iteration 2 RMS(Cart)= 0.00002527 RMS(Int)= 0.00002591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 -0.00021 0.00000 -0.00114 -0.00114 2.07702 R2 2.63642 -0.00080 0.00000 -0.00076 -0.00081 2.63561 R3 2.64113 -0.00121 0.00000 -0.00891 -0.00890 2.63224 R4 4.98677 -0.00021 0.00000 -0.02642 -0.02643 4.96034 R5 5.01465 -0.00023 0.00000 -0.05024 -0.05022 4.96443 R6 2.08288 0.00005 0.00000 0.00103 0.00102 2.08391 R7 2.81509 -0.00007 0.00000 0.00032 0.00030 2.81538 R8 4.10692 0.00005 0.00000 -0.02959 -0.02958 4.07734 R9 4.59420 -0.00010 0.00000 -0.04841 -0.04838 4.54582 R10 5.34754 -0.00005 0.00000 -0.02160 -0.02160 5.32593 R11 4.83928 -0.00005 0.00000 -0.01938 -0.01938 4.81990 R12 2.12303 -0.00022 0.00000 0.00090 0.00089 2.12392 R13 2.12805 -0.00013 0.00000 -0.00092 -0.00092 2.12712 R14 2.88310 -0.00164 0.00000 -0.01342 -0.01342 2.86968 R15 5.36495 -0.00009 0.00000 -0.02557 -0.02555 5.33940 R16 4.57415 0.00006 0.00000 -0.02577 -0.02576 4.54839 R17 5.21550 -0.00018 0.00000 -0.02256 -0.02256 5.19293 R18 5.08207 -0.00030 0.00000 -0.00474 -0.00477 5.07729 R19 2.07818 -0.00020 0.00000 -0.00115 -0.00115 2.07703 R20 2.63600 -0.00080 0.00000 -0.00047 -0.00052 2.63548 R21 4.99006 -0.00022 0.00000 -0.03049 -0.03048 4.95958 R22 5.01438 -0.00024 0.00000 -0.05102 -0.05101 4.96337 R23 2.08279 0.00006 0.00000 0.00102 0.00100 2.08379 R24 2.81476 -0.00006 0.00000 0.00050 0.00047 2.81523 R25 4.11513 0.00001 0.00000 -0.03897 -0.03895 4.07618 R26 4.59828 -0.00013 0.00000 -0.05351 -0.05347 4.54481 R27 5.35330 -0.00007 0.00000 -0.02809 -0.02808 5.32522 R28 4.84702 -0.00008 0.00000 -0.02845 -0.02845 4.81857 R29 2.12304 -0.00022 0.00000 0.00080 0.00079 2.12383 R30 2.12804 -0.00012 0.00000 -0.00093 -0.00093 2.12712 R31 5.36868 -0.00010 0.00000 -0.02951 -0.02948 5.33920 R32 4.57665 0.00006 0.00000 -0.02815 -0.02814 4.54851 R33 5.21871 -0.00019 0.00000 -0.02566 -0.02566 5.19304 R34 5.08271 -0.00031 0.00000 -0.00443 -0.00447 5.07824 R35 2.66557 -0.00171 0.00000 -0.00215 -0.00217 2.66340 R36 2.06504 -0.00017 0.00000 -0.00037 -0.00039 2.06465 R37 2.81316 -0.00038 0.00000 -0.00283 -0.00285 2.81030 R38 2.06528 -0.00018 0.00000 -0.00055 -0.00055 2.06474 R39 2.81364 -0.00038 0.00000 -0.00334 -0.00335 2.81029 R40 2.66558 -0.00096 0.00000 -0.00560 -0.00560 2.65998 R41 2.30759 -0.00119 0.00000 -0.00325 -0.00321 2.30438 R42 2.66532 -0.00096 0.00000 -0.00538 -0.00538 2.65994 R43 2.30752 -0.00115 0.00000 -0.00317 -0.00313 2.30439 A1 2.10347 0.00015 0.00000 0.00568 0.00565 2.10912 A2 2.10508 -0.00013 0.00000 -0.00519 -0.00522 2.09985 A3 2.01827 0.00005 0.00000 -0.00459 -0.00459 2.01367 A4 1.60262 0.00007 0.00000 -0.00759 -0.00756 1.59506 A5 2.06201 -0.00001 0.00000 -0.00218 -0.00217 2.05983 A6 1.57432 -0.00005 0.00000 -0.00065 -0.00066 1.57366 A7 1.81893 -0.00008 0.00000 0.00271 0.00273 1.82166 A8 2.10067 0.00008 0.00000 0.00113 0.00112 2.10180 A9 2.08756 0.00008 0.00000 0.00307 0.00306 2.09062 A10 2.15665 0.00001 0.00000 0.00114 0.00114 2.15779 A11 2.02521 -0.00015 0.00000 -0.00538 -0.00537 2.01984 A12 1.41412 0.00000 0.00000 0.00230 0.00229 1.41641 A13 1.49056 -0.00006 0.00000 0.00152 0.00151 1.49207 A14 2.20320 -0.00008 0.00000 0.00488 0.00491 2.20811 A15 1.38836 -0.00003 0.00000 -0.00186 -0.00186 1.38649 A16 0.87049 -0.00009 0.00000 0.00603 0.00606 0.87654 A17 1.92527 0.00009 0.00000 -0.00341 -0.00341 1.92186 A18 1.87089 -0.00001 0.00000 0.00518 0.00516 1.87605 A19 1.98107 -0.00007 0.00000 -0.00137 -0.00137 1.97970 A20 1.86537 -0.00006 0.00000 -0.01319 -0.01319 1.85218 A21 1.91777 0.00001 0.00000 0.00304 0.00303 1.92080 A22 1.42159 0.00000 0.00000 -0.00020 -0.00021 1.42138 A23 1.89915 0.00004 0.00000 0.00919 0.00918 1.90833 A24 2.71486 0.00002 0.00000 -0.00008 -0.00026 2.71459 A25 1.55144 -0.00001 0.00000 -0.00005 -0.00005 1.55139 A26 1.86480 -0.00004 0.00000 -0.00009 -0.00009 1.86471 A27 1.95702 0.00003 0.00000 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-0.00188 -0.00187 1.86746 D161 2.80384 -0.00006 0.00000 -0.00217 -0.00215 2.80170 D162 1.67729 0.00000 0.00000 -0.00444 -0.00444 1.67285 D163 -1.92623 -0.00001 0.00000 -0.00217 -0.00216 -1.92839 D164 2.01913 0.00004 0.00000 -0.00070 -0.00067 2.01846 D165 -0.05655 -0.00004 0.00000 -0.00438 -0.00436 -0.06091 D166 0.84382 0.00008 0.00000 0.03320 0.03316 0.87697 D167 -0.28274 0.00014 0.00000 0.03092 0.03087 -0.25187 D168 2.39693 0.00014 0.00000 0.03319 0.03314 2.43007 D169 0.05911 0.00019 0.00000 0.03466 0.03463 0.09374 D170 -2.01657 0.00011 0.00000 0.03098 0.03094 -1.98563 D171 -0.46660 0.00001 0.00000 -0.00105 -0.00105 -0.46764 D172 -0.06740 -0.00004 0.00000 -0.00527 -0.00525 -0.07265 D173 0.94047 0.00010 0.00000 -0.00448 -0.00447 0.93599 D174 0.32671 -0.00001 0.00000 -0.00624 -0.00623 0.32048 D175 3.01642 -0.00013 0.00000 -0.00272 -0.00272 3.01370 D176 2.40266 -0.00024 0.00000 -0.00447 -0.00447 2.39818 D177 -0.00046 0.00000 0.00000 0.00050 0.00050 0.00004 D178 0.47097 -0.00013 0.00000 0.00374 0.00376 0.47473 D179 0.47534 -0.00009 0.00000 0.00600 0.00602 0.48136 D180 0.94202 -0.00011 0.00000 0.00645 0.00647 0.94849 D181 -1.32807 -0.00004 0.00000 0.01784 0.01788 -1.31020 D182 2.32256 -0.00008 0.00000 0.00599 0.00601 2.32857 D183 -0.47166 0.00014 0.00000 -0.00308 -0.00309 -0.47475 D184 -0.00023 0.00000 0.00000 0.00016 0.00017 -0.00006 D185 0.00414 0.00005 0.00000 0.00242 0.00243 0.00657 D186 0.47082 0.00003 0.00000 0.00287 0.00288 0.47370 D187 -1.79927 0.00010 0.00000 0.01426 0.01429 -1.78499 D188 1.85136 0.00006 0.00000 0.00241 0.00242 1.85378 D189 -0.47641 0.00010 0.00000 -0.00502 -0.00504 -0.48145 D190 -0.00498 -0.00004 0.00000 -0.00178 -0.00179 -0.00677 D191 -0.00061 0.00001 0.00000 0.00048 0.00048 -0.00013 D192 0.46607 -0.00001 0.00000 0.00093 0.00093 0.46700 D193 -1.80402 0.00006 0.00000 0.01232 0.01233 -1.79169 D194 1.84661 0.00002 0.00000 0.00047 0.00047 1.84708 D195 -0.94229 0.00011 0.00000 -0.00613 -0.00615 -0.94844 D196 -0.47086 -0.00003 0.00000 -0.00289 -0.00289 -0.47375 D197 -0.46649 0.00002 0.00000 -0.00063 -0.00063 -0.46712 D198 0.00019 0.00000 0.00000 -0.00018 -0.00018 0.00001 D199 -2.26990 0.00007 0.00000 0.01121 0.01123 -2.25868 D200 1.38073 0.00003 0.00000 -0.00064 -0.00064 1.38009 D201 1.32475 0.00005 0.00000 -0.01460 -0.01463 1.31012 D202 1.79618 -0.00009 0.00000 -0.01136 -0.01138 1.78481 D203 1.80055 -0.00005 0.00000 -0.00910 -0.00911 1.79144 D204 2.26723 -0.00006 0.00000 -0.00865 -0.00866 2.25857 D205 -0.00286 0.00001 0.00000 0.00274 0.00274 -0.00012 D206 -2.63541 -0.00003 0.00000 -0.00911 -0.00912 -2.64454 D207 -2.32248 0.00008 0.00000 -0.00621 -0.00623 -2.32870 D208 -1.85104 -0.00006 0.00000 -0.00297 -0.00297 -1.85401 D209 -1.84667 -0.00002 0.00000 -0.00071 -0.00071 -1.84738 D210 -1.37999 -0.00003 0.00000 -0.00026 -0.00026 -1.38025 D211 2.63310 0.00004 0.00000 0.01113 0.01115 2.64425 D212 0.00055 0.00000 0.00000 -0.00072 -0.00072 -0.00017 D213 -0.27504 0.00003 0.00000 0.00119 0.00119 -0.27385 D214 -1.82473 -0.00008 0.00000 0.00063 0.00064 -1.82409 D215 1.30799 0.00014 0.00000 0.01568 0.01568 1.32367 D216 -0.79512 0.00004 0.00000 -0.00155 -0.00156 -0.79668 D217 -2.34481 -0.00006 0.00000 -0.00212 -0.00212 -2.34692 D218 0.78791 0.00015 0.00000 0.01294 0.01292 0.80084 D219 0.02595 0.00001 0.00000 0.00218 0.00218 0.02813 D220 -1.52374 -0.00009 0.00000 0.00161 0.00163 -1.52211 D221 1.60898 0.00013 0.00000 0.01667 0.01667 1.62565 D222 1.55958 0.00004 0.00000 0.00210 0.00210 1.56168 D223 0.00989 -0.00007 0.00000 0.00154 0.00154 0.01143 D224 -3.14058 0.00015 0.00000 0.01660 0.01658 -3.12399 D225 -2.05294 0.00004 0.00000 0.00957 0.00957 -2.04337 D226 2.68056 -0.00007 0.00000 0.00900 0.00901 2.68957 D227 -0.46991 0.00015 0.00000 0.02406 0.02405 -0.44585 D228 0.27536 -0.00003 0.00000 -0.00140 -0.00140 0.27396 D229 1.82455 0.00008 0.00000 -0.00025 -0.00025 1.82429 D230 -1.30854 -0.00014 0.00000 -0.01470 -0.01469 -1.32323 D231 0.79660 -0.00005 0.00000 0.00019 0.00019 0.79679 D232 2.34578 0.00006 0.00000 0.00134 0.00134 2.34712 D233 -0.78730 -0.00016 0.00000 -0.01310 -0.01309 -0.80040 D234 -0.02542 -0.00001 0.00000 -0.00254 -0.00254 -0.02796 D235 1.52377 0.00010 0.00000 -0.00139 -0.00140 1.52237 D236 -1.60932 -0.00012 0.00000 -0.01583 -0.01583 -1.62515 D237 -1.56001 -0.00003 0.00000 -0.00147 -0.00147 -1.56148 D238 -0.01082 0.00008 0.00000 -0.00032 -0.00032 -0.01114 D239 3.13928 -0.00014 0.00000 -0.01477 -0.01476 3.12452 D240 2.05575 -0.00004 0.00000 -0.01234 -0.01235 2.04341 D241 -2.67825 0.00007 0.00000 -0.01119 -0.01120 -2.68945 D242 0.47185 -0.00015 0.00000 -0.02563 -0.02563 0.44622 D243 0.15469 0.00006 0.00000 0.00015 0.00015 0.15485 D244 -0.94634 0.00004 0.00000 0.00281 0.00281 -0.94352 D245 1.08436 0.00014 0.00000 -0.00436 -0.00437 1.07999 D246 -0.01667 0.00012 0.00000 -0.00170 -0.00170 -0.01838 D247 -2.05023 -0.00003 0.00000 -0.01623 -0.01624 -2.06647 D248 3.13192 -0.00005 0.00000 -0.01357 -0.01358 3.11834 D249 -0.15557 -0.00005 0.00000 0.00086 0.00086 -0.15471 D250 0.94537 -0.00004 0.00000 -0.00173 -0.00173 0.94364 D251 -1.08392 -0.00015 0.00000 0.00384 0.00385 -1.08007 D252 0.01702 -0.00013 0.00000 0.00125 0.00125 0.01827 D253 2.05096 0.00003 0.00000 0.01524 0.01524 2.06620 D254 -3.13129 0.00004 0.00000 0.01265 0.01265 -3.11864 Item Value Threshold Converged? Maximum Force 0.001715 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.043109 0.001800 NO RMS Displacement 0.005512 0.001200 NO Predicted change in Energy=-1.164894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009270 -0.003461 0.000346 2 1 0 -0.003318 -0.022545 1.099278 3 6 0 1.184219 0.022007 -0.720863 4 1 0 2.153875 0.032782 -0.195771 5 6 0 1.213092 -0.483397 -2.122058 6 1 0 2.074935 -0.026258 -2.680157 7 1 0 1.419979 -1.588996 -2.078699 8 6 0 -1.197355 0.216970 -0.692540 9 1 0 -2.137788 0.373428 -0.145582 10 6 0 -1.121633 0.449597 -2.065548 11 1 0 -2.005670 0.803747 -2.621416 12 6 0 -0.082320 -0.243423 -2.877288 13 1 0 0.121676 0.335561 -3.818709 14 1 0 -0.511300 -1.231220 -3.204790 15 6 0 -0.166960 2.364711 -1.794116 16 6 0 1.035314 2.142064 -1.093114 17 1 0 -1.097039 2.752188 -1.371609 18 6 0 0.202924 2.661210 -3.203685 19 1 0 1.204928 2.325976 -0.029532 20 6 0 2.142935 2.301697 -2.072546 21 8 0 1.602783 2.599783 -3.337719 22 8 0 -0.419506 2.937764 -4.215169 23 8 0 3.359157 2.237203 -2.012061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099113 0.000000 3 C 1.394707 2.173739 0.000000 4 H 2.172320 2.516683 1.102756 0.000000 5 C 2.495818 3.474052 1.489837 2.205016 0.000000 6 H 3.395516 4.313152 2.152798 2.486341 1.123933 7 H 2.979782 3.818256 2.120055 2.591175 1.125625 8 C 1.392920 2.166495 2.389709 3.392852 2.888648 9 H 2.166547 2.502485 3.389716 4.305453 3.983591 10 C 2.389672 3.389642 2.703326 3.794570 2.514878 11 H 3.392762 4.305315 3.794551 4.876470 3.502360 12 C 2.888545 3.983478 2.514905 3.502484 1.518570 13 H 3.836309 4.932591 3.289980 4.164996 2.177271 14 H 3.468764 4.499327 3.258107 4.213675 2.169119 15 C 2.975433 3.754664 2.909608 3.657715 3.181793 16 C 2.624898 3.251288 2.157634 2.550583 2.825487 17 H 3.264828 3.873067 3.616835 4.398432 4.045848 18 C 4.172687 5.075487 3.754030 4.445491 3.475472 19 H 2.627061 2.872216 2.405543 2.487343 3.503042 20 C 3.773940 4.479841 2.818363 2.944551 2.936631 21 O 4.529710 5.398435 3.697033 4.094512 3.337017 22 O 5.156517 6.097539 4.825324 5.587197 4.330223 23 O 4.518481 5.108144 3.362238 3.100176 3.466895 6 7 8 9 10 6 H 0.000000 7 H 1.798018 0.000000 8 C 3.836361 3.468917 0.000000 9 H 4.932632 4.499528 1.099116 0.000000 10 C 3.289716 3.258193 1.394633 2.173624 0.000000 11 H 4.164577 4.213648 2.172152 2.516423 1.102693 12 C 2.177102 2.169150 2.495674 3.473855 1.489754 13 H 2.289637 2.901231 3.395120 4.312594 2.152300 14 H 2.900998 2.264050 2.979820 3.818260 2.120265 15 C 3.395276 4.269796 2.624495 3.250697 2.157021 16 C 2.881170 3.878164 2.975106 3.754259 2.909037 17 H 4.415142 5.067665 2.626505 2.871375 2.405012 18 C 3.316774 4.561914 3.773717 4.479383 2.817985 19 H 3.649072 4.424063 3.264728 3.872939 3.616497 20 C 2.406904 3.957296 4.172295 5.075037 3.753363 21 O 2.747982 4.377717 4.529408 5.397986 3.696506 22 O 4.167004 5.332894 4.518483 5.107822 3.362265 23 O 2.686789 4.290064 5.155995 6.097032 4.824509 11 12 13 14 15 11 H 0.000000 12 C 2.204838 0.000000 13 H 2.485621 1.123882 0.000000 14 H 2.591246 1.125622 1.797876 0.000000 15 C 2.549880 2.825382 2.880926 3.878052 0.000000 16 C 3.657100 3.181655 3.395152 4.269688 1.409411 17 H 2.486775 3.502914 3.648787 4.423932 1.092565 18 C 2.943993 2.936799 2.406968 3.957414 1.487148 19 H 4.398066 4.045804 4.415093 5.067677 2.235472 20 C 4.444776 3.475198 3.316664 4.561627 2.327469 21 O 4.093869 3.336972 2.748041 4.377624 2.360076 22 O 3.099999 3.467502 2.687288 4.290655 2.500733 23 O 5.586366 4.329652 4.166714 5.332260 3.535147 16 17 18 19 20 16 C 0.000000 17 H 2.235339 0.000000 18 C 2.327423 2.248263 0.000000 19 H 1.092611 2.698496 3.345391 0.000000 20 C 1.487144 3.345399 2.274284 2.248189 0.000000 21 O 2.360038 3.343330 1.407601 3.343255 1.407580 22 O 3.535091 2.929049 1.219426 4.531294 3.400223 23 O 2.500753 4.531344 3.400229 2.928994 1.219432 21 22 23 21 O 0.000000 22 O 2.230202 0.000000 23 O 2.230175 4.429759 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 -2.304616 0.695779 -0.660729 2 1 0 -2.907511 1.250175 -1.393677 3 6 0 -1.365457 1.351490 0.135030 4 1 0 -1.207955 2.438115 0.032508 5 6 0 -0.959077 0.759395 1.440363 6 1 0 0.052779 1.145049 1.741433 7 1 0 -1.680315 1.132106 2.220064 8 6 0 -2.303949 -0.697140 -0.660617 9 1 0 -2.906320 -1.252310 -1.393414 10 6 0 -1.364366 -1.351835 0.135349 11 1 0 -1.206273 -2.438355 0.033304 12 6 0 -0.958749 -0.759174 1.440568 13 1 0 0.053149 -1.144588 1.741616 14 1 0 -1.679739 -1.131944 2.220466 15 6 0 0.284140 -0.704910 -1.096175 16 6 0 0.283849 0.704501 -1.096465 17 1 0 -0.081467 -1.349605 -1.898919 18 6 0 1.420311 -1.136895 -0.239370 19 1 0 -0.081901 1.348891 -1.899452 20 6 0 1.419671 1.137389 -0.239662 21 8 0 2.073172 0.000510 0.271927 22 8 0 1.885071 -2.214456 0.092083 23 8 0 1.883635 2.215302 0.091780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241080 0.8844204 0.6783102 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1317330234 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503357037373E-01 A.U. after 19 cycles Convg = 0.4524D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046180 -0.000242009 0.002136799 2 1 0.000307077 -0.000628329 0.000401002 3 6 0.002749756 0.000875675 -0.000588359 4 1 -0.000135096 -0.000129057 0.000024724 5 6 0.001810745 -0.000556948 0.000874804 6 1 0.000262410 0.000033699 -0.000216589 7 1 -0.000155132 -0.000390218 0.000189631 8 6 -0.001912901 0.000059835 0.001107797 9 1 -0.000644403 -0.000449372 -0.000143545 10 6 -0.000569688 0.001454965 -0.002527813 11 1 -0.000041384 -0.000136261 0.000076904 12 6 -0.001682534 0.000084675 -0.001222139 13 1 0.000130390 0.000072176 -0.000369431 14 1 -0.000213218 -0.000380102 0.000187059 15 6 -0.003754834 -0.001484642 -0.000933547 16 6 0.002160523 -0.002576988 0.002525285 17 1 0.000345799 0.001261317 0.000177297 18 6 -0.001007337 0.000950722 0.000412477 19 1 0.000007905 0.001290572 -0.000039743 20 6 0.000355606 0.000678561 0.001233301 21 8 0.000647191 0.000088481 -0.001127552 22 8 -0.001920755 0.000532945 -0.002588637 23 8 0.003213699 -0.000409696 0.000410278 ------------------------------------------------------------------- Cartesian Forces: Max 0.003754834 RMS 0.001223400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003840344 RMS 0.000432654 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03027 0.00424 0.00747 0.00786 0.00882 Eigenvalues --- 0.01433 0.01491 0.01564 0.01877 0.02213 Eigenvalues --- 0.02273 0.02535 0.02858 0.02927 0.03047 Eigenvalues --- 0.03121 0.03268 0.03440 0.03610 0.03642 Eigenvalues --- 0.04076 0.04399 0.04441 0.04980 0.05084 Eigenvalues --- 0.05226 0.05663 0.05688 0.05962 0.06160 Eigenvalues --- 0.06796 0.07049 0.07367 0.07388 0.08985 Eigenvalues --- 0.09126 0.10805 0.11634 0.11763 0.13065 Eigenvalues --- 0.13742 0.14782 0.16834 0.19976 0.21369 Eigenvalues --- 0.23061 0.24120 0.24719 0.25640 0.26024 Eigenvalues --- 0.26967 0.28534 0.29572 0.30917 0.30926 Eigenvalues --- 0.32078 0.33465 0.33725 0.33740 0.36822 Eigenvalues --- 0.44972 0.76727 0.77873 Eigenvectors required to have negative eigenvalues: R25 R8 R28 R11 R27 1 0.31663 0.29955 0.21583 0.20018 0.17670 R10 R31 R15 R26 D206 1 0.16642 0.16094 0.15484 0.13535 -0.12722 RFO step: Lambda0=8.754434969D-05 Lambda=-2.49177118D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00327643 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07702 0.00041 0.00000 0.00095 0.00095 2.07798 R2 2.63561 0.00157 0.00000 -0.00081 -0.00082 2.63479 R3 2.63224 0.00285 0.00000 0.00902 0.00902 2.64126 R4 4.96034 0.00033 0.00000 0.01862 0.01862 4.97896 R5 4.96443 0.00036 0.00000 0.02978 0.02978 4.99421 R6 2.08391 -0.00017 0.00000 -0.00091 -0.00092 2.08299 R7 2.81538 0.00039 0.00000 0.00008 0.00008 2.81546 R8 4.07734 -0.00031 0.00000 0.02670 0.02670 4.10404 R9 4.54582 0.00008 0.00000 0.03407 0.03409 4.57991 R10 5.32593 0.00002 0.00000 0.01843 0.01843 5.34436 R11 4.81990 -0.00006 0.00000 0.01860 0.01861 4.83851 R12 2.12392 0.00070 0.00000 0.00017 0.00017 2.12410 R13 2.12712 0.00036 0.00000 0.00107 0.00107 2.12819 R14 2.86968 0.00302 0.00000 0.00833 0.00833 2.87801 R15 5.33940 0.00008 0.00000 0.01890 0.01891 5.35830 R16 4.54839 -0.00018 0.00000 0.01520 0.01521 4.56359 R17 5.19293 0.00048 0.00000 0.01610 0.01610 5.20904 R18 5.07729 0.00072 0.00000 0.00698 0.00697 5.08427 R19 2.07703 0.00042 0.00000 0.00095 0.00095 2.07798 R20 2.63548 0.00162 0.00000 -0.00065 -0.00066 2.63481 R21 4.95958 0.00035 0.00000 0.01905 0.01905 4.97863 R22 4.96337 0.00038 0.00000 0.02971 0.02971 4.99309 R23 2.08379 -0.00014 0.00000 -0.00082 -0.00083 2.08296 R24 2.81523 0.00040 0.00000 0.00017 0.00016 2.81539 R25 4.07618 -0.00031 0.00000 0.02666 0.02666 4.10284 R26 4.54481 0.00009 0.00000 0.03343 0.03345 4.57826 R27 5.32522 0.00003 0.00000 0.01861 0.01861 5.34383 R28 4.81857 -0.00003 0.00000 0.01905 0.01905 4.83763 R29 2.12383 0.00073 0.00000 0.00024 0.00023 2.12406 R30 2.12712 0.00036 0.00000 0.00103 0.00103 2.12814 R31 5.33920 0.00008 0.00000 0.01910 0.01910 5.35830 R32 4.54851 -0.00018 0.00000 0.01559 0.01559 4.56410 R33 5.19304 0.00047 0.00000 0.01659 0.01659 5.20964 R34 5.07824 0.00072 0.00000 0.00698 0.00697 5.08521 R35 2.66340 0.00384 0.00000 0.00126 0.00125 2.66465 R36 2.06465 0.00025 0.00000 0.00016 0.00015 2.06479 R37 2.81030 0.00090 0.00000 0.00231 0.00230 2.81261 R38 2.06474 0.00021 0.00000 0.00010 0.00009 2.06483 R39 2.81029 0.00088 0.00000 0.00222 0.00222 2.81251 R40 2.65998 0.00216 0.00000 0.00407 0.00407 2.66405 R41 2.30438 0.00240 0.00000 0.00230 0.00231 2.30669 R42 2.65994 0.00217 0.00000 0.00408 0.00408 2.66402 R43 2.30439 0.00240 0.00000 0.00228 0.00229 2.30668 A1 2.10912 -0.00007 0.00000 -0.00240 -0.00242 2.10670 A2 2.09985 0.00010 0.00000 0.00200 0.00199 2.10184 A3 2.01367 0.00011 0.00000 0.00341 0.00342 2.01709 A4 1.59506 0.00009 0.00000 0.00535 0.00536 1.60042 A5 2.05983 -0.00002 0.00000 0.00176 0.00176 2.06159 A6 1.57366 0.00011 0.00000 -0.00065 -0.00065 1.57301 A7 1.82166 0.00011 0.00000 -0.00275 -0.00274 1.81892 A8 2.10180 -0.00009 0.00000 0.00075 0.00074 2.10253 A9 2.09062 -0.00014 0.00000 -0.00126 -0.00127 2.08935 A10 2.15779 0.00006 0.00000 -0.00301 -0.00301 2.15479 A11 2.01984 0.00020 0.00000 0.00302 0.00302 2.02286 A12 1.41641 0.00011 0.00000 -0.00094 -0.00095 1.41546 A13 1.49207 0.00011 0.00000 -0.00174 -0.00174 1.49032 A14 2.20811 0.00010 0.00000 -0.00551 -0.00549 2.20262 A15 1.38649 -0.00001 0.00000 -0.00030 -0.00030 1.38620 A16 0.87654 0.00021 0.00000 -0.00446 -0.00444 0.87210 A17 1.92186 -0.00013 0.00000 0.00196 0.00196 1.92382 A18 1.87605 -0.00001 0.00000 -0.00279 -0.00279 1.87326 A19 1.97970 0.00018 0.00000 0.00158 0.00158 1.98127 A20 1.85218 -0.00006 0.00000 0.00285 0.00284 1.85502 A21 1.92080 0.00003 0.00000 -0.00126 -0.00126 1.91953 A22 1.42138 0.00011 0.00000 -0.00055 -0.00055 1.42083 A23 1.90833 -0.00003 0.00000 -0.00232 -0.00231 1.90602 A24 2.71459 -0.00010 0.00000 0.00161 0.00160 2.71619 A25 1.55139 0.00008 0.00000 -0.00051 -0.00051 1.55088 A26 1.86471 -0.00009 0.00000 0.00058 0.00058 1.86528 A27 1.95600 -0.00018 0.00000 0.00059 0.00059 1.95659 A28 2.19653 0.00021 0.00000 -0.00052 -0.00052 2.19600 A29 0.84540 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1.91984 A48 1.90829 -0.00002 0.00000 -0.00245 -0.00244 1.90584 A49 1.55156 0.00007 0.00000 -0.00067 -0.00067 1.55089 A50 1.92133 -0.00012 0.00000 0.00189 0.00188 1.92321 A51 1.87642 -0.00002 0.00000 -0.00261 -0.00261 1.87381 A52 1.85203 -0.00006 0.00000 0.00300 0.00299 1.85502 A53 1.42126 0.00012 0.00000 -0.00053 -0.00053 1.42073 A54 2.71458 -0.00010 0.00000 0.00177 0.00176 2.71634 A55 1.86487 -0.00010 0.00000 0.00054 0.00054 1.86541 A56 1.95593 -0.00019 0.00000 0.00044 0.00045 1.95637 A57 2.19676 0.00020 0.00000 -0.00046 -0.00046 2.19630 A58 0.84532 0.00079 0.00000 -0.00036 -0.00036 0.84497 A59 0.86598 0.00025 0.00000 -0.00367 -0.00366 0.86232 A60 0.94869 0.00030 0.00000 -0.00431 -0.00430 0.94439 A61 1.56767 -0.00010 0.00000 0.00077 0.00077 1.56844 A62 2.28981 0.00020 0.00000 -0.00519 -0.00518 2.28462 A63 1.87536 0.00008 0.00000 -0.00013 -0.00013 1.87523 A64 0.83944 0.00010 0.00000 -0.00268 -0.00268 0.83676 A65 2.31827 0.00004 0.00000 -0.00201 -0.00201 2.31626 A66 1.29607 0.00012 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-0.00077 1.24167 D126 -0.91873 -0.00034 0.00000 -0.00168 -0.00167 -0.92040 D127 -2.92875 -0.00020 0.00000 -0.00476 -0.00475 -2.93350 D128 1.56708 0.00005 0.00000 0.00002 0.00002 1.56711 D129 -0.59410 -0.00002 0.00000 -0.00087 -0.00087 -0.59497 D130 -2.60412 0.00012 0.00000 -0.00396 -0.00395 -2.60806 D131 -1.93021 0.00006 0.00000 0.00167 0.00167 -1.92854 D132 2.41241 -0.00008 0.00000 -0.00240 -0.00240 2.41000 D133 1.40540 -0.00023 0.00000 -0.00169 -0.00170 1.40370 D134 -2.57437 -0.00007 0.00000 -0.00435 -0.00434 -2.57871 D135 -1.70863 -0.00008 0.00000 -0.00352 -0.00352 -1.71215 D136 -2.71564 -0.00023 0.00000 -0.00281 -0.00282 -2.71845 D137 -0.41222 -0.00008 0.00000 -0.00547 -0.00546 -0.41768 D138 0.33743 0.00010 0.00000 -0.00015 -0.00015 0.33728 D139 -0.66958 -0.00005 0.00000 0.00056 0.00056 -0.66903 D140 1.63383 0.00011 0.00000 -0.00209 -0.00208 1.63175 D141 3.13914 -0.00014 0.00000 -0.00369 -0.00369 3.13545 D142 2.13213 -0.00029 0.00000 -0.00298 -0.00298 2.12915 D143 -1.84764 -0.00013 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0.00006 0.00000 0.00067 0.00068 2.80237 D162 1.67285 -0.00006 0.00000 0.00198 0.00198 1.67484 D163 -1.92839 0.00000 0.00000 0.00105 0.00105 -1.92733 D164 2.01846 -0.00005 0.00000 0.00059 0.00060 2.01906 D165 -0.06091 0.00001 0.00000 0.00252 0.00253 -0.05838 D166 0.87697 -0.00001 0.00000 -0.00676 -0.00677 0.87020 D167 -0.25187 -0.00012 0.00000 -0.00545 -0.00546 -0.25734 D168 2.43007 -0.00007 0.00000 -0.00639 -0.00639 2.42368 D169 0.09374 -0.00012 0.00000 -0.00685 -0.00685 0.08689 D170 -1.98563 -0.00005 0.00000 -0.00491 -0.00492 -1.99055 D171 -0.46764 -0.00003 0.00000 0.00018 0.00018 -0.46747 D172 -0.07265 0.00001 0.00000 0.00300 0.00301 -0.06964 D173 0.93599 -0.00017 0.00000 0.00212 0.00212 0.93812 D174 0.32048 0.00003 0.00000 0.00360 0.00360 0.32408 D175 3.01370 0.00022 0.00000 0.00117 0.00117 3.01486 D176 2.39818 0.00042 0.00000 0.00265 0.00265 2.40083 D177 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D178 0.47473 0.00030 0.00000 -0.00241 -0.00241 0.47232 D179 0.48136 0.00028 0.00000 -0.00308 -0.00307 0.47829 D180 0.94849 0.00029 0.00000 -0.00427 -0.00426 0.94423 D181 -1.31020 0.00006 0.00000 -0.00888 -0.00887 -1.31906 D182 2.32857 0.00018 0.00000 -0.00491 -0.00490 2.32367 D183 -0.47475 -0.00030 0.00000 0.00242 0.00242 -0.47233 D184 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D185 0.00657 -0.00002 0.00000 -0.00064 -0.00064 0.00594 D186 0.47370 -0.00001 0.00000 -0.00183 -0.00183 0.47188 D187 -1.78499 -0.00024 0.00000 -0.00644 -0.00643 -1.79142 D188 1.85378 -0.00012 0.00000 -0.00246 -0.00246 1.85132 D189 -0.48145 -0.00028 0.00000 0.00307 0.00306 -0.47839 D190 -0.00677 0.00002 0.00000 0.00068 0.00068 -0.00609 D191 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D192 0.46700 0.00001 0.00000 -0.00118 -0.00118 0.46582 D193 -1.79169 -0.00022 0.00000 -0.00579 -0.00578 -1.79747 D194 1.84708 -0.00011 0.00000 -0.00182 -0.00182 1.84526 D195 -0.94844 -0.00029 0.00000 0.00428 0.00427 -0.94417 D196 -0.47375 0.00001 0.00000 0.00188 0.00188 -0.47187 D197 -0.46712 -0.00001 0.00000 0.00122 0.00121 -0.46590 D198 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 D199 -2.25868 -0.00023 0.00000 -0.00458 -0.00458 -2.26326 D200 1.38009 -0.00012 0.00000 -0.00061 -0.00061 1.37948 D201 1.31012 -0.00006 0.00000 0.00849 0.00847 1.31859 D202 1.78481 0.00024 0.00000 0.00610 0.00609 1.79090 D203 1.79144 0.00022 0.00000 0.00543 0.00542 1.79686 D204 2.25857 0.00023 0.00000 0.00424 0.00423 2.26280 D205 -0.00012 0.00000 0.00000 -0.00037 -0.00037 -0.00049 D206 -2.64454 0.00011 0.00000 0.00360 0.00360 -2.64094 D207 -2.32870 -0.00017 0.00000 0.00484 0.00484 -2.32386 D208 -1.85401 0.00012 0.00000 0.00245 0.00245 -1.85156 D209 -1.84738 0.00011 0.00000 0.00178 0.00178 -1.84559 D210 -1.38025 0.00012 0.00000 0.00059 0.00059 -1.37966 D211 2.64425 -0.00011 0.00000 -0.00401 -0.00401 2.64024 D212 -0.00017 0.00000 0.00000 -0.00004 -0.00004 -0.00021 D213 -0.27385 -0.00007 0.00000 -0.00090 -0.00089 -0.27474 D214 -1.82409 0.00011 0.00000 -0.00165 -0.00164 -1.82573 D215 1.32367 -0.00013 0.00000 -0.00544 -0.00544 1.31823 D216 -0.79668 -0.00011 0.00000 0.00124 0.00124 -0.79544 D217 -2.34692 0.00007 0.00000 0.00049 0.00049 -2.34643 D218 0.80084 -0.00017 0.00000 -0.00330 -0.00330 0.79753 D219 0.02813 0.00000 0.00000 -0.00126 -0.00126 0.02688 D220 -1.52211 0.00019 0.00000 -0.00201 -0.00200 -1.52412 D221 1.62565 -0.00006 0.00000 -0.00580 -0.00580 1.61985 D222 1.56168 -0.00010 0.00000 -0.00113 -0.00113 1.56055 D223 0.01143 0.00008 0.00000 -0.00188 -0.00188 0.00955 D224 -3.12399 -0.00017 0.00000 -0.00567 -0.00567 -3.12967 D225 -2.04337 -0.00021 0.00000 -0.00455 -0.00455 -2.04792 D226 2.68957 -0.00002 0.00000 -0.00530 -0.00530 2.68427 D227 -0.44585 -0.00027 0.00000 -0.00909 -0.00910 -0.45495 D228 0.27396 0.00007 0.00000 0.00107 0.00107 0.27503 D229 1.82429 -0.00011 0.00000 0.00177 0.00176 1.82606 D230 -1.32323 0.00013 0.00000 0.00532 0.00532 -1.31791 D231 0.79679 0.00010 0.00000 -0.00109 -0.00109 0.79570 D232 2.34712 -0.00008 0.00000 -0.00039 -0.00039 2.34673 D233 -0.80040 0.00016 0.00000 0.00315 0.00316 -0.79724 D234 -0.02796 -0.00001 0.00000 0.00133 0.00133 -0.02663 D235 1.52237 -0.00019 0.00000 0.00203 0.00202 1.52439 D236 -1.62515 0.00006 0.00000 0.00558 0.00558 -1.61957 D237 -1.56148 0.00010 0.00000 0.00125 0.00126 -1.56022 D238 -0.01114 -0.00007 0.00000 0.00195 0.00195 -0.00920 D239 3.12452 0.00017 0.00000 0.00550 0.00550 3.13002 D240 2.04341 0.00021 0.00000 0.00500 0.00500 2.04841 D241 -2.68945 0.00003 0.00000 0.00570 0.00570 -2.68375 D242 0.44622 0.00027 0.00000 0.00925 0.00925 0.45547 D243 0.15485 -0.00006 0.00000 0.00022 0.00022 0.15507 D244 -0.94352 0.00006 0.00000 -0.00028 -0.00028 -0.94380 D245 1.07999 -0.00025 0.00000 0.00358 0.00357 1.08356 D246 -0.01838 -0.00013 0.00000 0.00307 0.00307 -0.01531 D247 -2.06647 -0.00006 0.00000 0.00657 0.00656 -2.05991 D248 3.11834 0.00006 0.00000 0.00606 0.00607 3.12441 D249 -0.15471 0.00005 0.00000 -0.00015 -0.00015 -0.15486 D250 0.94364 -0.00006 0.00000 0.00034 0.00033 0.94397 D251 -1.08007 0.00024 0.00000 -0.00359 -0.00358 -1.08365 D252 0.01827 0.00013 0.00000 -0.00310 -0.00310 0.01518 D253 2.06620 0.00005 0.00000 -0.00639 -0.00638 2.05981 D254 -3.11864 -0.00006 0.00000 -0.00590 -0.00590 -3.12454 Item Value Threshold Converged? Maximum Force 0.003840 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.026745 0.001800 NO RMS Displacement 0.003276 0.001200 NO Predicted change in Energy=-8.199631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007501 -0.007120 0.000954 2 1 0 -0.000462 -0.032950 1.100245 3 6 0 1.186704 0.016429 -0.718293 4 1 0 2.155499 0.030321 -0.192704 5 6 0 1.214189 -0.486201 -2.120556 6 1 0 2.075332 -0.029504 -2.680277 7 1 0 1.417721 -1.592961 -2.076279 8 6 0 -1.199716 0.213891 -0.694266 9 1 0 -2.142717 0.364153 -0.148983 10 6 0 -1.126497 0.445486 -2.067229 11 1 0 -2.009799 0.802260 -2.621718 12 6 0 -0.085000 -0.245603 -2.877973 13 1 0 0.120484 0.332523 -3.819746 14 1 0 -0.513398 -1.235371 -3.202134 15 6 0 -0.165834 2.373242 -1.793941 16 6 0 1.036992 2.150447 -1.092599 17 1 0 -1.093691 2.765778 -1.371020 18 6 0 0.201986 2.667012 -3.205906 19 1 0 1.206573 2.340129 -0.029977 20 6 0 2.146860 2.306452 -2.071854 21 8 0 1.604184 2.605565 -3.338108 22 8 0 -0.422209 2.937740 -4.219351 23 8 0 3.363960 2.235674 -2.011633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099618 0.000000 3 C 1.394273 2.172299 0.000000 4 H 2.171975 2.514734 1.102270 0.000000 5 C 2.494563 3.471940 1.489877 2.206688 0.000000 6 H 3.395245 4.312920 2.154333 2.489583 1.124023 7 H 2.976751 3.812504 2.118404 2.593688 1.126190 8 C 1.397695 2.172421 2.394696 3.397459 2.889873 9 H 2.172435 2.511478 3.395596 4.311383 3.984849 10 C 2.394657 3.395548 2.711940 3.802329 2.519860 11 H 3.397454 4.311383 3.802392 4.883206 3.507904 12 C 2.889827 3.984795 2.519943 3.508082 1.522978 13 H 3.837901 4.935029 3.294807 4.169897 2.180309 14 H 3.467608 4.496598 3.259880 4.216830 2.171549 15 C 2.985438 3.767416 2.922489 3.666309 3.191795 16 C 2.634752 3.263756 2.171762 2.560431 2.835491 17 H 3.278884 3.890396 3.631139 4.407765 4.057521 18 C 4.180767 5.086621 3.766095 4.455080 3.485009 19 H 2.642823 2.892376 2.423583 2.502430 3.515497 20 C 3.780268 4.488431 2.828115 2.951619 2.944683 21 O 4.535745 5.406998 3.706932 4.102364 3.345676 22 O 5.162863 6.107452 4.835294 5.595672 4.336601 23 O 4.521878 5.113685 3.367227 3.103620 3.470156 6 7 8 9 10 6 H 0.000000 7 H 1.800462 0.000000 8 C 3.837892 3.467802 0.000000 9 H 4.935013 4.496831 1.099620 0.000000 10 C 3.294412 3.260122 1.394283 2.172323 0.000000 11 H 4.169359 4.216928 2.171977 2.514761 1.102256 12 C 2.180095 2.171695 2.494455 3.471799 1.489841 13 H 2.291480 2.903444 3.394941 4.312491 2.153842 14 H 2.903097 2.263767 2.976709 3.812465 2.118768 15 C 3.403175 4.279968 2.634577 3.263494 2.171130 16 C 2.889820 3.889176 2.985261 3.767202 2.921897 17 H 4.423851 5.079684 2.642227 2.891649 2.422713 18 C 3.325192 4.571809 3.780332 4.488382 2.827832 19 H 3.659781 4.438596 3.279085 3.890551 3.630879 20 C 2.414950 3.967000 4.180447 5.086299 3.765380 21 O 2.756503 4.388006 4.535621 5.406821 3.706439 22 O 4.172648 5.339040 4.522178 5.113843 3.367341 23 O 2.690479 4.295401 5.162383 6.107008 4.834467 11 12 13 14 15 11 H 0.000000 12 C 2.206475 0.000000 13 H 2.488781 1.124005 0.000000 14 H 2.593847 1.126165 1.800428 0.000000 15 C 2.559962 2.835491 2.889705 3.889203 0.000000 16 C 3.665889 3.191784 3.403258 4.279908 1.410073 17 H 2.501779 3.515221 3.659400 4.438345 1.092642 18 C 2.951367 2.945034 2.415218 3.967415 1.488367 19 H 4.407631 4.057740 4.424073 5.079870 2.235210 20 C 4.454521 3.484826 3.325315 4.571544 2.330289 21 O 4.101950 3.345777 2.756821 4.388101 2.360379 22 O 3.103731 3.470832 2.690977 4.296266 2.503398 23 O 5.595012 4.336197 4.172696 5.338478 3.539174 16 17 18 19 20 16 C 0.000000 17 H 2.235164 0.000000 18 C 2.330266 2.248409 0.000000 19 H 1.092659 2.696440 3.347024 0.000000 20 C 1.488317 3.347136 2.280046 2.248230 0.000000 21 O 2.360328 3.342698 1.409756 3.342496 1.409739 22 O 3.539163 2.931458 1.220649 4.534416 3.407401 23 O 2.503331 4.534539 3.407406 2.931244 1.220642 21 22 23 21 O 0.000000 22 O 2.234546 0.000000 23 O 2.234540 4.438692 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 -2.305932 0.698257 -0.663556 2 1 0 -2.911588 1.254875 -1.393293 3 6 0 -1.370774 1.355793 0.134644 4 1 0 -1.211407 2.441436 0.029854 5 6 0 -0.965610 0.761478 1.439391 6 1 0 0.045776 1.145750 1.744122 7 1 0 -1.691524 1.131960 2.216627 8 6 0 -2.305485 -0.699438 -0.663423 9 1 0 -2.910797 -1.256602 -1.393032 10 6 0 -1.369718 -1.356147 0.134762 11 1 0 -1.209951 -2.441770 0.030528 12 6 0 -0.965394 -0.761500 1.439577 13 1 0 0.046001 -1.145730 1.744266 14 1 0 -1.691216 -1.131808 2.216946 15 6 0 0.292492 -0.705192 -1.101005 16 6 0 0.292207 0.704881 -1.101220 17 1 0 -0.066817 -1.348541 -1.907768 18 6 0 1.424998 -1.139772 -0.238563 19 1 0 -0.066958 1.347899 -1.908333 20 6 0 1.424290 1.140273 -0.238719 21 8 0 2.076713 0.000498 0.273747 22 8 0 1.885017 -2.218924 0.098778 23 8 0 1.883525 2.219768 0.098569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191800 0.8813690 0.6756780 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5567211809 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504169551858E-01 A.U. after 13 cycles Convg = 0.7936D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206934 0.000256648 -0.000428410 2 1 -0.000150693 -0.000081203 -0.000113275 3 6 -0.000467644 -0.000447497 0.000075057 4 1 0.000000082 -0.000047741 -0.000075739 5 6 -0.000434837 0.000205206 -0.000142414 6 1 0.000006878 -0.000043642 -0.000013319 7 1 -0.000119122 0.000073872 -0.000021405 8 6 0.000532559 0.000135033 0.000030270 9 1 0.000145841 -0.000134136 0.000058132 10 6 -0.000055838 -0.000644246 0.000359788 11 1 0.000030751 -0.000034745 -0.000042697 12 6 0.000421572 0.000088317 0.000323388 13 1 0.000050463 -0.000057501 -0.000045430 14 1 0.000055264 0.000043284 0.000115162 15 6 0.000550306 0.000258635 0.000126382 16 6 -0.000270628 0.000424741 -0.000327644 17 1 0.000113750 -0.000002951 0.000027544 18 6 0.000004201 -0.000016869 0.000035271 19 1 -0.000096093 -0.000013473 -0.000089599 20 6 -0.000045059 0.000005344 0.000018230 21 8 -0.000012604 -0.000000497 -0.000016334 22 8 0.000245585 -0.000036808 0.000242990 23 8 -0.000297801 0.000070229 -0.000095948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644246 RMS 0.000217350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000775087 RMS 0.000076170 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 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03302 0.00347 0.00743 0.00783 0.00826 Eigenvalues --- 0.01398 0.01494 0.01564 0.01875 0.02207 Eigenvalues --- 0.02275 0.02539 0.02862 0.02924 0.03048 Eigenvalues --- 0.03118 0.03265 0.03434 0.03606 0.03628 Eigenvalues --- 0.04079 0.04407 0.04426 0.04980 0.05076 Eigenvalues --- 0.05228 0.05660 0.05690 0.05960 0.06154 Eigenvalues --- 0.06794 0.07046 0.07348 0.07391 0.08991 Eigenvalues --- 0.09135 0.10827 0.11645 0.11767 0.13063 Eigenvalues --- 0.13760 0.14825 0.16857 0.20016 0.21367 Eigenvalues --- 0.23103 0.24165 0.24771 0.25686 0.26076 Eigenvalues --- 0.26987 0.28601 0.29672 0.30917 0.30930 Eigenvalues --- 0.32235 0.33502 0.33725 0.33751 0.37018 Eigenvalues --- 0.46125 0.76818 0.78259 Eigenvectors required to have negative eigenvalues: R25 R8 R28 R11 R27 1 0.32301 0.30685 0.21929 0.20426 0.18421 R10 R31 R26 R15 R9 1 0.17428 0.16403 0.15839 0.15837 0.14800 RFO step: Lambda0=4.056477857D-06 Lambda=-7.99827793D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058187 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07798 -0.00011 0.00000 -0.00032 -0.00032 2.07765 R2 2.63479 -0.00026 0.00000 0.00042 0.00042 2.63522 R3 2.64126 -0.00078 0.00000 -0.00288 -0.00288 2.63839 R4 4.97896 -0.00001 0.00000 -0.00021 -0.00021 4.97875 R5 4.99421 0.00001 0.00000 0.00360 0.00360 4.99781 R6 2.08299 0.00000 0.00000 -0.00003 -0.00003 2.08296 R7 2.81546 -0.00015 0.00000 -0.00049 -0.00049 2.81497 R8 4.10404 0.00009 0.00000 -0.00377 -0.00377 4.10026 R9 4.57991 0.00005 0.00000 0.00108 0.00108 4.58099 R10 5.34436 0.00006 0.00000 -0.00151 -0.00151 5.34286 R11 4.83851 0.00003 0.00000 -0.00290 -0.00290 4.83561 R12 2.12410 -0.00001 0.00000 -0.00004 -0.00004 2.12406 R13 2.12819 -0.00009 0.00000 -0.00035 -0.00035 2.12784 R14 2.87801 -0.00069 0.00000 -0.00200 -0.00200 2.87601 R15 5.35830 -0.00003 0.00000 -0.00189 -0.00189 5.35642 R16 4.56359 0.00003 0.00000 0.00128 0.00128 4.56487 R17 5.20904 -0.00006 0.00000 0.00159 0.00159 5.21063 R18 5.08427 -0.00004 0.00000 0.00131 0.00131 5.08557 R19 2.07798 -0.00011 0.00000 -0.00032 -0.00032 2.07766 R20 2.63481 -0.00026 0.00000 0.00041 0.00041 2.63522 R21 4.97863 -0.00001 0.00000 0.00039 0.00039 4.97901 R22 4.99309 0.00002 0.00000 0.00399 0.00399 4.99708 R23 2.08296 0.00001 0.00000 0.00002 0.00002 2.08298 R24 2.81539 -0.00013 0.00000 -0.00038 -0.00038 2.81501 R25 4.10284 0.00010 0.00000 -0.00209 -0.00209 4.10075 R26 4.57826 0.00007 0.00000 0.00230 0.00230 4.58056 R27 5.34383 0.00007 0.00000 -0.00038 -0.00038 5.34344 R28 4.83763 0.00004 0.00000 -0.00145 -0.00145 4.83617 R29 2.12406 0.00000 0.00000 0.00001 0.00001 2.12407 R30 2.12814 -0.00009 0.00000 -0.00033 -0.00033 2.12781 R31 5.35830 -0.00003 0.00000 -0.00135 -0.00135 5.35695 R32 4.56410 0.00003 0.00000 0.00153 0.00153 4.56563 R33 5.20964 -0.00006 0.00000 0.00174 0.00174 5.21137 R34 5.08521 -0.00004 0.00000 0.00132 0.00132 5.08653 R35 2.66465 -0.00061 0.00000 0.00022 0.00022 2.66487 R36 2.06479 -0.00010 0.00000 -0.00005 -0.00005 2.06474 R37 2.81261 -0.00011 0.00000 -0.00021 -0.00021 2.81240 R38 2.06483 -0.00011 0.00000 -0.00007 -0.00007 2.06475 R39 2.81251 -0.00010 0.00000 -0.00010 -0.00010 2.81241 R40 2.66405 -0.00021 0.00000 -0.00019 -0.00019 2.66386 R41 2.30669 -0.00025 0.00000 -0.00018 -0.00018 2.30651 R42 2.66402 -0.00021 0.00000 -0.00019 -0.00019 2.66383 R43 2.30668 -0.00023 0.00000 -0.00015 -0.00015 2.30653 A1 2.10670 0.00004 0.00000 0.00038 0.00038 2.10708 A2 2.10184 -0.00006 0.00000 0.00000 0.00000 2.10183 A3 2.01709 0.00002 0.00000 0.00151 0.00151 2.01860 A4 1.60042 0.00004 0.00000 0.00164 0.00164 1.60206 A5 2.06159 0.00003 0.00000 -0.00024 -0.00024 2.06136 A6 1.57301 0.00002 0.00000 0.00050 0.00050 1.57352 A7 1.81892 0.00000 0.00000 -0.00010 -0.00010 1.81882 A8 2.10253 0.00003 0.00000 -0.00025 -0.00025 2.10229 A9 2.08935 0.00001 0.00000 -0.00039 -0.00039 2.08896 A10 2.15479 0.00000 0.00000 0.00132 0.00132 2.15610 A11 2.02286 -0.00004 0.00000 -0.00029 -0.00029 2.02257 A12 1.41546 0.00001 0.00000 0.00049 0.00049 1.41596 A13 1.49032 -0.00003 0.00000 0.00026 0.00026 1.49059 A14 2.20262 -0.00004 0.00000 0.00068 0.00068 2.20330 A15 1.38620 0.00001 0.00000 0.00064 0.00064 1.38684 A16 0.87210 -0.00005 0.00000 0.00006 0.00006 0.87217 A17 1.92382 0.00003 0.00000 0.00005 0.00005 1.92387 A18 1.87326 0.00000 0.00000 0.00011 0.00011 1.87337 A19 1.98127 -0.00002 0.00000 -0.00025 -0.00025 1.98102 A20 1.85502 0.00001 0.00000 0.00065 0.00065 1.85567 A21 1.91953 0.00002 0.00000 0.00022 0.00022 1.91976 A22 1.42083 -0.00002 0.00000 0.00054 0.00054 1.42136 A23 1.90602 -0.00003 0.00000 -0.00074 -0.00074 1.90528 A24 2.71619 0.00003 0.00000 -0.00049 -0.00049 2.71570 A25 1.55088 0.00001 0.00000 0.00034 0.00034 1.55122 A26 1.86528 0.00000 0.00000 -0.00056 -0.00056 1.86473 A27 1.95659 0.00002 0.00000 -0.00046 -0.00046 1.95613 A28 2.19600 -0.00002 0.00000 -0.00050 -0.00050 2.19550 A29 0.84510 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1.91986 A48 1.90584 -0.00003 0.00000 -0.00062 -0.00062 1.90522 A49 1.55089 0.00001 0.00000 0.00007 0.00007 1.55096 A50 1.92321 0.00003 0.00000 0.00034 0.00034 1.92355 A51 1.87381 -0.00002 0.00000 -0.00022 -0.00022 1.87359 A52 1.85502 0.00001 0.00000 0.00073 0.00073 1.85576 A53 1.42073 -0.00002 0.00000 0.00053 0.00053 1.42126 A54 2.71634 0.00002 0.00000 -0.00035 -0.00035 2.71599 A55 1.86541 0.00000 0.00000 -0.00060 -0.00060 1.86481 A56 1.95637 0.00002 0.00000 -0.00040 -0.00040 1.95597 A57 2.19630 -0.00003 0.00000 -0.00060 -0.00060 2.19570 A58 0.84497 -0.00009 0.00000 -0.00045 -0.00045 0.84451 A59 0.86232 -0.00005 0.00000 0.00013 0.00013 0.86245 A60 0.94439 -0.00007 0.00000 0.00003 0.00003 0.94443 A61 1.56844 -0.00002 0.00000 -0.00034 -0.00034 1.56809 A62 2.28462 -0.00004 0.00000 0.00073 0.00073 2.28535 A63 1.87523 -0.00004 0.00000 -0.00031 -0.00031 1.87493 A64 0.83676 -0.00003 0.00000 0.00014 0.00014 0.83690 A65 2.31626 -0.00004 0.00000 -0.00017 -0.00017 2.31608 A66 1.30150 0.00002 0.00000 0.00215 0.00215 1.30365 A67 1.56318 0.00001 0.00000 0.00064 0.00064 1.56381 A68 1.59070 -0.00001 0.00000 -0.00026 -0.00026 1.59044 A69 2.09901 -0.00001 0.00000 0.00232 0.00232 2.10133 A70 1.38225 0.00003 0.00000 0.00063 0.00063 1.38287 A71 2.20015 -0.00003 0.00000 -0.00114 -0.00114 2.19901 A72 1.86735 0.00003 0.00000 -0.00014 -0.00014 1.86721 A73 2.10150 0.00000 0.00000 -0.00013 -0.00013 2.10137 A74 0.86221 -0.00005 0.00000 0.00029 0.00029 0.86250 A75 0.94441 -0.00007 0.00000 0.00010 0.00010 0.94451 A76 1.56846 -0.00002 0.00000 -0.00028 -0.00028 1.56818 A77 2.28438 -0.00004 0.00000 0.00091 0.00091 2.28529 A78 1.87526 -0.00005 0.00000 -0.00020 -0.00020 1.87506 A79 0.83679 -0.00004 0.00000 0.00022 0.00022 0.83700 A80 2.31621 -0.00005 0.00000 0.00005 0.00005 2.31627 A81 1.30171 0.00003 0.00000 0.00226 0.00226 1.30396 A82 1.56308 0.00001 0.00000 0.00068 0.00068 1.56376 A83 1.59071 -0.00001 0.00000 -0.00014 -0.00014 1.59057 A84 2.09936 -0.00002 0.00000 0.00247 0.00247 2.10183 A85 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-0.00005 -0.00005 0.47824 D180 0.94423 -0.00007 0.00000 0.00005 0.00005 0.94428 D181 -1.31906 -0.00002 0.00000 -0.00244 -0.00244 -1.32150 D182 2.32367 -0.00004 0.00000 0.00077 0.00077 2.32444 D183 -0.47233 0.00006 0.00000 -0.00002 -0.00002 -0.47235 D184 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D185 0.00594 0.00000 0.00000 -0.00003 -0.00003 0.00591 D186 0.47188 -0.00001 0.00000 0.00007 0.00007 0.47195 D187 -1.79142 0.00004 0.00000 -0.00242 -0.00242 -1.79383 D188 1.85132 0.00002 0.00000 0.00079 0.00079 1.85211 D189 -0.47839 0.00006 0.00000 0.00004 0.00004 -0.47835 D190 -0.00609 0.00000 0.00000 0.00009 0.00009 -0.00600 D191 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D192 0.46582 -0.00001 0.00000 0.00014 0.00014 0.46596 D193 -1.79747 0.00004 0.00000 -0.00235 -0.00235 -1.79982 D194 1.84526 0.00002 0.00000 0.00085 0.00085 1.84612 D195 -0.94417 0.00007 0.00000 -0.00007 -0.00007 -0.94424 D196 -0.47187 0.00001 0.00000 -0.00003 -0.00003 -0.47190 D197 -0.46590 0.00001 0.00000 -0.00007 -0.00007 -0.46598 D198 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D199 -2.26326 0.00005 0.00000 -0.00246 -0.00246 -2.26572 D200 1.37948 0.00003 0.00000 0.00074 0.00074 1.38022 D201 1.31859 0.00003 0.00000 0.00218 0.00218 1.32077 D202 1.79090 -0.00003 0.00000 0.00222 0.00222 1.79312 D203 1.79686 -0.00003 0.00000 0.00218 0.00218 1.79904 D204 2.26280 -0.00004 0.00000 0.00228 0.00227 2.26508 D205 -0.00049 0.00000 0.00000 -0.00021 -0.00021 -0.00070 D206 -2.64094 -0.00001 0.00000 0.00299 0.00299 -2.63795 D207 -2.32386 0.00004 0.00000 -0.00065 -0.00065 -2.32452 D208 -1.85156 -0.00002 0.00000 -0.00061 -0.00061 -1.85217 D209 -1.84559 -0.00002 0.00000 -0.00066 -0.00066 -1.84625 D210 -1.37966 -0.00003 0.00000 -0.00056 -0.00056 -1.38021 D211 2.64024 0.00002 0.00000 -0.00305 -0.00304 2.63719 D212 -0.00021 0.00000 0.00000 0.00016 0.00016 -0.00005 D213 -0.27474 0.00000 0.00000 0.00023 0.00023 -0.27451 D214 -1.82573 0.00000 0.00000 0.00018 0.00018 -1.82556 D215 1.31823 0.00002 0.00000 -0.00030 -0.00030 1.31793 D216 -0.79544 0.00002 0.00000 -0.00004 -0.00004 -0.79548 D217 -2.34643 0.00002 0.00000 -0.00009 -0.00009 -2.34653 D218 0.79753 0.00004 0.00000 -0.00057 -0.00057 0.79696 D219 0.02688 -0.00001 0.00000 0.00005 0.00005 0.02693 D220 -1.52412 -0.00001 0.00000 0.00000 0.00000 -1.52412 D221 1.61985 0.00001 0.00000 -0.00048 -0.00048 1.61937 D222 1.56055 -0.00001 0.00000 0.00000 0.00000 1.56055 D223 0.00955 -0.00002 0.00000 -0.00005 -0.00005 0.00950 D224 -3.12967 0.00001 0.00000 -0.00053 -0.00053 -3.13020 D225 -2.04792 -0.00001 0.00000 -0.00299 -0.00299 -2.05091 D226 2.68427 -0.00001 0.00000 -0.00304 -0.00304 2.68123 D227 -0.45495 0.00001 0.00000 -0.00352 -0.00352 -0.45847 D228 0.27503 -0.00001 0.00000 -0.00036 -0.00036 0.27467 D229 1.82606 0.00000 0.00000 -0.00033 -0.00033 1.82573 D230 -1.31791 -0.00002 0.00000 0.00019 0.00019 -1.31771 D231 0.79570 -0.00003 0.00000 0.00004 0.00004 0.79574 D232 2.34673 -0.00003 0.00000 0.00007 0.00007 2.34680 D233 -0.79724 -0.00004 0.00000 0.00059 0.00059 -0.79665 D234 -0.02663 0.00000 0.00000 -0.00013 -0.00013 -0.02677 D235 1.52439 0.00001 0.00000 -0.00010 -0.00010 1.52429 D236 -1.61957 -0.00001 0.00000 0.00042 0.00042 -1.61915 D237 -1.56022 0.00001 0.00000 -0.00025 -0.00025 -1.56047 D238 -0.00920 0.00001 0.00000 -0.00022 -0.00022 -0.00941 D239 3.13002 0.00000 0.00000 0.00031 0.00031 3.13033 D240 2.04841 0.00001 0.00000 0.00314 0.00314 2.05155 D241 -2.68375 0.00001 0.00000 0.00317 0.00317 -2.68058 D242 0.45547 -0.00001 0.00000 0.00369 0.00369 0.45916 D243 0.15507 0.00001 0.00000 0.00031 0.00031 0.15538 D244 -0.94380 0.00000 0.00000 0.00050 0.00050 -0.94330 D245 1.08356 0.00003 0.00000 -0.00028 -0.00028 1.08328 D246 -0.01531 0.00003 0.00000 -0.00008 -0.00008 -0.01539 D247 -2.05991 0.00001 0.00000 0.00010 0.00010 -2.05981 D248 3.12441 0.00001 0.00000 0.00030 0.00030 3.12471 D249 -0.15486 -0.00001 0.00000 -0.00055 -0.00055 -0.15541 D250 0.94397 -0.00001 0.00000 -0.00070 -0.00070 0.94328 D251 -1.08365 -0.00003 0.00000 0.00033 0.00033 -1.08333 D252 0.01518 -0.00003 0.00000 0.00018 0.00018 0.01536 D253 2.05981 -0.00002 0.00000 -0.00009 -0.00009 2.05973 D254 -3.12454 -0.00001 0.00000 -0.00023 -0.00023 -3.12477 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.004686 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-1.970680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008229 -0.007317 0.000491 2 1 0 -0.001451 -0.034980 1.099569 3 6 0 1.186062 0.017654 -0.719001 4 1 0 2.154784 0.030870 -0.193295 5 6 0 1.213633 -0.485883 -2.120662 6 1 0 2.075003 -0.029904 -2.680582 7 1 0 1.415840 -1.592666 -2.075660 8 6 0 -1.199209 0.213295 -0.693912 9 1 0 -2.142342 0.361673 -0.148686 10 6 0 -1.125705 0.445841 -2.066920 11 1 0 -2.009235 0.802188 -2.621340 12 6 0 -0.084653 -0.245567 -2.877589 13 1 0 0.120883 0.331930 -3.819743 14 1 0 -0.513031 -1.235631 -3.200267 15 6 0 -0.165708 2.372766 -1.794200 16 6 0 1.037196 2.149787 -1.092816 17 1 0 -1.092343 2.767357 -1.370585 18 6 0 0.202352 2.667239 -3.205841 19 1 0 1.206150 2.341917 -0.030573 20 6 0 2.146873 2.306715 -2.072059 21 8 0 1.604448 2.606199 -3.338218 22 8 0 -0.421567 2.937920 -4.219354 23 8 0 3.363909 2.235985 -2.012104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099447 0.000000 3 C 1.394497 2.172591 0.000000 4 H 2.172012 2.514992 1.102253 0.000000 5 C 2.494246 3.471258 1.489619 2.206251 0.000000 6 H 3.395366 4.312913 2.154130 2.489307 1.124004 7 H 2.975181 3.810141 2.118125 2.593299 1.126003 8 C 1.396173 2.170907 2.393413 3.396052 2.888992 9 H 2.170910 2.509759 3.394390 4.310071 3.983668 10 C 2.393385 3.394376 2.710073 3.800563 2.518630 11 H 3.396075 4.310128 3.800567 4.881535 3.506663 12 C 2.888936 3.983598 2.518632 3.506697 1.521918 13 H 3.837440 4.934493 3.293627 4.168755 2.179402 14 H 3.465319 4.493536 3.257963 4.214634 2.170031 15 C 2.985047 3.768039 2.920597 3.664976 3.190772 16 C 2.634640 3.264742 2.169767 2.558896 2.834493 17 H 3.279324 3.891632 3.629953 4.406610 4.057550 18 C 4.180688 5.087246 3.764619 4.453972 3.484605 19 H 2.644726 2.895714 2.424156 2.503462 3.516387 20 C 3.780830 4.489773 2.827318 2.951151 2.944810 21 O 4.536316 5.408205 3.706199 4.101918 3.346065 22 O 5.162592 6.107829 4.833725 5.594432 4.335990 23 O 4.522638 5.115216 3.366916 3.103640 3.470452 6 7 8 9 10 6 H 0.000000 7 H 1.800736 0.000000 8 C 3.837508 3.465430 0.000000 9 H 4.934554 4.493699 1.099449 0.000000 10 C 3.293546 3.258072 1.394500 2.172615 0.000000 11 H 4.168560 4.214763 2.172076 2.515112 1.102266 12 C 2.179320 2.170079 2.494241 3.471274 1.489637 13 H 2.290676 2.902207 3.395223 4.312741 2.153915 14 H 2.902028 2.261141 2.975239 3.810274 2.118300 15 C 3.402833 4.278452 2.634781 3.264857 2.170025 16 C 2.889480 3.887840 2.985068 3.768049 2.920693 17 H 4.424121 5.079164 2.644341 2.895315 2.423929 18 C 3.325252 4.571285 3.781005 4.489924 2.827628 19 H 3.661009 4.439289 3.279756 3.892006 3.630339 20 C 2.415627 3.967316 4.180665 5.087231 3.764657 21 O 2.757344 4.388632 4.536390 5.408276 3.706357 22 O 4.172368 5.338323 4.522947 5.115511 3.367379 23 O 2.691170 4.296229 5.162456 6.107714 4.833658 11 12 13 14 15 11 H 0.000000 12 C 2.206235 0.000000 13 H 2.488920 1.124011 0.000000 14 H 2.593548 1.125991 1.800790 0.000000 15 C 2.559193 2.834778 2.889631 3.888211 0.000000 16 C 3.665126 3.190874 3.402994 4.278505 1.410190 17 H 2.503391 3.516278 3.660820 4.439285 1.092615 18 C 2.951470 2.945260 2.416026 3.967895 1.488258 19 H 4.406988 4.057924 4.424440 5.079507 2.234575 20 C 4.454049 3.484642 3.325479 4.571232 2.330150 21 O 4.102082 3.346313 2.757741 4.388896 2.360494 22 O 3.104141 3.471085 2.691677 4.297142 2.503245 23 O 5.594428 4.335867 4.172554 5.338025 3.538980 16 17 18 19 20 16 C 0.000000 17 H 2.234611 0.000000 18 C 2.330150 2.248205 0.000000 19 H 1.092620 2.694384 3.346008 0.000000 20 C 1.488263 3.346159 2.279605 2.248080 0.000000 21 O 2.360491 3.342190 1.409654 3.342005 1.409636 22 O 3.538981 2.931641 1.220554 4.533274 3.406784 23 O 2.503221 4.533441 3.406821 2.931486 1.220563 21 22 23 21 O 0.000000 22 O 2.234094 0.000000 23 O 2.234131 4.437848 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 -2.306143 0.697972 -0.663333 2 1 0 -2.912972 1.254721 -1.391736 3 6 0 -1.369669 1.354986 0.134146 4 1 0 -1.210637 2.440701 0.029773 5 6 0 -0.965601 0.761031 1.439103 6 1 0 0.045556 1.145272 1.744561 7 1 0 -1.692448 1.130871 2.215501 8 6 0 -2.306181 -0.698202 -0.663220 9 1 0 -2.912978 -1.255038 -1.391586 10 6 0 -1.369747 -1.355088 0.134416 11 1 0 -1.210664 -2.440834 0.030315 12 6 0 -0.965788 -0.760887 1.439316 13 1 0 0.045291 -1.145404 1.744711 14 1 0 -1.692710 -1.130270 2.215845 15 6 0 0.292050 -0.705161 -1.100507 16 6 0 0.291959 0.705029 -1.100535 17 1 0 -0.065739 -1.347327 -1.908849 18 6 0 1.424876 -1.139782 -0.238694 19 1 0 -0.065365 1.347056 -1.909200 20 6 0 1.424689 1.139823 -0.238674 21 8 0 2.077173 0.000080 0.273502 22 8 0 1.884772 -2.218843 0.098758 23 8 0 1.884305 2.219004 0.098809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199748 0.8812911 0.6757526 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5967940792 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504186034358E-01 A.U. after 12 cycles Convg = 0.5695D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298382 0.000048259 0.000306674 2 1 -0.000050419 -0.000087488 0.000052678 3 6 0.000160746 0.000132385 0.000118725 4 1 0.000035332 -0.000035420 -0.000032937 5 6 0.000095655 0.000080063 -0.000026905 6 1 0.000071881 -0.000059907 -0.000009197 7 1 0.000042858 -0.000070752 0.000004612 8 6 -0.000378949 0.000186780 -0.000108682 9 1 -0.000043785 -0.000089680 0.000053121 10 6 -0.000147999 0.000147537 -0.000052267 11 1 0.000009910 -0.000027260 -0.000038609 12 6 -0.000003327 0.000143800 -0.000075830 13 1 -0.000022027 -0.000053506 -0.000080456 14 1 -0.000056272 -0.000046910 -0.000041966 15 6 -0.000117529 -0.000136533 -0.000154443 16 6 0.000146206 -0.000147990 0.000004796 17 1 0.000041196 -0.000002173 0.000009993 18 6 -0.000031027 -0.000020125 0.000031235 19 1 -0.000036421 -0.000014702 -0.000020069 20 6 0.000005734 -0.000015666 0.000034552 21 8 -0.000019929 -0.000012342 0.000035783 22 8 0.000048042 0.000030469 0.000022438 23 8 -0.000048257 0.000051162 -0.000033246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378949 RMS 0.000101111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000393123 RMS 0.000031730 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 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00330 0.00694 0.00758 0.00791 Eigenvalues --- 0.01365 0.01493 0.01564 0.01879 0.02184 Eigenvalues --- 0.02271 0.02539 0.02861 0.02913 0.03049 Eigenvalues --- 0.03116 0.03263 0.03434 0.03606 0.03623 Eigenvalues --- 0.04078 0.04369 0.04405 0.04975 0.05072 Eigenvalues --- 0.05222 0.05658 0.05696 0.05920 0.06143 Eigenvalues --- 0.06796 0.07045 0.07291 0.07391 0.08971 Eigenvalues --- 0.09134 0.10839 0.11648 0.11769 0.13067 Eigenvalues --- 0.13763 0.14822 0.16856 0.20112 0.21369 Eigenvalues --- 0.23097 0.24198 0.24766 0.25697 0.26086 Eigenvalues --- 0.26973 0.28588 0.29704 0.30917 0.30936 Eigenvalues --- 0.32788 0.33503 0.33725 0.33805 0.37134 Eigenvalues --- 0.47175 0.76829 0.78528 Eigenvectors required to have negative eigenvalues: R25 R8 R28 R11 R27 1 -0.30791 -0.30185 -0.20419 -0.19706 -0.16817 R10 R31 R15 D206 D211 1 -0.16451 -0.15828 -0.15467 0.13183 -0.12975 RFO step: Lambda0=4.809412911D-07 Lambda=-1.62268901D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019307 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07765 0.00005 0.00000 0.00013 0.00013 2.07779 R2 2.63522 0.00010 0.00000 -0.00008 -0.00008 2.63514 R3 2.63839 0.00039 0.00000 0.00125 0.00125 2.63964 R4 4.97875 0.00003 0.00000 0.00080 0.00080 4.97955 R5 4.99781 -0.00002 0.00000 0.00056 0.00056 4.99837 R6 2.08296 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R7 2.81497 0.00011 0.00000 0.00031 0.00031 2.81528 R8 4.10026 -0.00003 0.00000 0.00153 0.00153 4.10179 R9 4.58099 -0.00004 0.00000 0.00122 0.00122 4.58221 R10 5.34286 -0.00001 0.00000 0.00122 0.00122 5.34408 R11 4.83561 0.00002 0.00000 0.00139 0.00139 4.83700 R12 2.12406 0.00001 0.00000 0.00003 0.00003 2.12409 R13 2.12784 0.00008 0.00000 0.00024 0.00024 2.12808 R14 2.87601 0.00024 0.00000 0.00050 0.00050 2.87651 R15 5.35642 0.00000 0.00000 0.00057 0.00057 5.35699 R16 4.56487 0.00000 0.00000 0.00062 0.00062 4.56550 R17 5.21063 0.00000 0.00000 0.00098 0.00098 5.21161 R18 5.08557 -0.00001 0.00000 0.00088 0.00088 5.08646 R19 2.07766 0.00005 0.00000 0.00012 0.00012 2.07778 R20 2.63522 0.00009 0.00000 -0.00011 -0.00011 2.63512 R21 4.97901 0.00003 0.00000 0.00084 0.00084 4.97985 R22 4.99708 -0.00002 0.00000 0.00076 0.00076 4.99784 R23 2.08298 -0.00001 0.00000 -0.00004 -0.00004 2.08294 R24 2.81501 0.00010 0.00000 0.00027 0.00027 2.81528 R25 4.10075 -0.00002 0.00000 0.00167 0.00167 4.10243 R26 4.58056 -0.00003 0.00000 0.00144 0.00144 4.58200 R27 5.34344 -0.00001 0.00000 0.00129 0.00129 5.34473 R28 4.83617 0.00002 0.00000 0.00145 0.00145 4.83763 R29 2.12407 0.00001 0.00000 0.00002 0.00002 2.12409 R30 2.12781 0.00007 0.00000 0.00024 0.00024 2.12805 R31 5.35695 -0.00001 0.00000 0.00051 0.00051 5.35746 R32 4.56563 0.00000 0.00000 0.00056 0.00056 4.56619 R33 5.21137 0.00000 0.00000 0.00088 0.00088 5.21225 R34 5.08653 -0.00001 0.00000 0.00082 0.00082 5.08735 R35 2.66487 0.00018 0.00000 -0.00017 -0.00017 2.66471 R36 2.06474 0.00002 0.00000 -0.00001 -0.00001 2.06474 R37 2.81240 -0.00003 0.00000 -0.00012 -0.00012 2.81228 R38 2.06475 0.00002 0.00000 0.00000 0.00000 2.06476 R39 2.81241 -0.00002 0.00000 -0.00008 -0.00008 2.81233 R40 2.66386 0.00001 0.00000 -0.00010 -0.00010 2.66376 R41 2.30651 -0.00002 0.00000 -0.00008 -0.00008 2.30643 R42 2.66383 0.00001 0.00000 -0.00010 -0.00010 2.66372 R43 2.30653 -0.00004 0.00000 -0.00010 -0.00010 2.30643 A1 2.10708 0.00002 0.00000 0.00025 0.00025 2.10733 A2 2.10183 0.00000 0.00000 -0.00023 -0.00023 2.10161 A3 2.01860 0.00004 0.00000 0.00060 0.00060 2.01920 A4 1.60206 0.00004 0.00000 0.00066 0.00066 1.60272 A5 2.06136 -0.00002 0.00000 0.00010 0.00010 2.06146 A6 1.57352 -0.00002 0.00000 -0.00013 -0.00013 1.57338 A7 1.81882 -0.00002 0.00000 -0.00021 -0.00021 1.81861 A8 2.10229 0.00001 0.00000 0.00042 0.00042 2.10271 A9 2.08896 0.00001 0.00000 0.00002 0.00002 2.08898 A10 2.15610 -0.00001 0.00000 -0.00036 -0.00036 2.15574 A11 2.02257 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0.00002 0.00000 -0.00002 -0.00002 -1.32153 D182 2.32444 0.00004 0.00000 -0.00008 -0.00008 2.32436 D183 -0.47235 -0.00002 0.00000 0.00012 0.00012 -0.47223 D184 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D185 0.00591 0.00001 0.00000 0.00022 0.00022 0.00613 D186 0.47195 0.00002 0.00000 0.00005 0.00005 0.47199 D187 -1.79383 0.00000 0.00000 0.00010 0.00010 -1.79373 D188 1.85211 0.00002 0.00000 0.00005 0.00005 1.85216 D189 -0.47835 -0.00003 0.00000 -0.00004 -0.00004 -0.47838 D190 -0.00600 -0.00001 0.00000 -0.00014 -0.00014 -0.00614 D191 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D192 0.46596 0.00001 0.00000 -0.00011 -0.00011 0.46584 D193 -1.79982 -0.00002 0.00000 -0.00006 -0.00006 -1.79988 D194 1.84612 0.00001 0.00000 -0.00011 -0.00011 1.84601 D195 -0.94424 -0.00004 0.00000 0.00008 0.00008 -0.94417 D196 -0.47190 -0.00002 0.00000 -0.00003 -0.00003 -0.47193 D197 -0.46598 0.00000 0.00000 0.00017 0.00017 -0.46580 D198 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D199 -2.26572 -0.00002 0.00000 0.00005 0.00005 -2.26567 D200 1.38022 0.00000 0.00000 0.00000 0.00000 1.38022 D201 1.32077 -0.00001 0.00000 0.00013 0.00013 1.32090 D202 1.79312 0.00001 0.00000 0.00002 0.00002 1.79314 D203 1.79904 0.00002 0.00000 0.00022 0.00022 1.79926 D204 2.26508 0.00003 0.00000 0.00005 0.00005 2.26513 D205 -0.00070 0.00000 0.00000 0.00010 0.00010 -0.00060 D206 -2.63795 0.00002 0.00000 0.00005 0.00005 -2.63790 D207 -2.32452 -0.00004 0.00000 0.00010 0.00010 -2.32442 D208 -1.85217 -0.00002 0.00000 -0.00001 -0.00001 -1.85218 D209 -1.84625 0.00000 0.00000 0.00019 0.00019 -1.84606 D210 -1.38021 0.00000 0.00000 0.00002 0.00002 -1.38019 D211 2.63719 -0.00002 0.00000 0.00007 0.00007 2.63727 D212 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D213 -0.27451 -0.00002 0.00000 -0.00006 -0.00006 -0.27457 D214 -1.82556 -0.00002 0.00000 -0.00030 -0.00030 -1.82585 D215 1.31793 -0.00001 0.00000 0.00029 0.00029 1.31821 D216 -0.79548 -0.00001 0.00000 0.00015 0.00015 -0.79533 D217 -2.34653 -0.00001 0.00000 -0.00008 -0.00008 -2.34661 D218 0.79696 0.00000 0.00000 0.00050 0.00050 0.79746 D219 0.02693 0.00000 0.00000 0.00003 0.00003 0.02695 D220 -1.52412 0.00000 0.00000 -0.00021 -0.00021 -1.52432 D221 1.61937 0.00001 0.00000 0.00037 0.00037 1.61974 D222 1.56055 0.00001 0.00000 0.00009 0.00009 1.56063 D223 0.00950 0.00001 0.00000 -0.00015 -0.00015 0.00935 D224 -3.13020 0.00002 0.00000 0.00043 0.00043 -3.12976 D225 -2.05091 -0.00001 0.00000 0.00000 0.00000 -2.05091 D226 2.68123 -0.00002 0.00000 -0.00024 -0.00024 2.68100 D227 -0.45847 0.00000 0.00000 0.00035 0.00035 -0.45812 D228 0.27467 0.00002 0.00000 0.00000 0.00000 0.27468 D229 1.82573 0.00002 0.00000 0.00025 0.00025 1.82598 D230 -1.31771 0.00001 0.00000 -0.00031 -0.00031 -1.31802 D231 0.79574 0.00001 0.00000 -0.00021 -0.00021 0.79553 D232 2.34680 0.00001 0.00000 0.00003 0.00003 2.34683 D233 -0.79665 0.00000 0.00000 -0.00053 -0.00053 -0.79717 D234 -0.02677 0.00000 0.00000 -0.00008 -0.00008 -0.02685 D235 1.52429 0.00000 0.00000 0.00016 0.00016 1.52445 D236 -1.61915 -0.00002 0.00000 -0.00040 -0.00040 -1.61955 D237 -1.56047 -0.00001 0.00000 -0.00013 -0.00013 -1.56060 D238 -0.00941 -0.00001 0.00000 0.00011 0.00011 -0.00930 D239 3.13033 -0.00002 0.00000 -0.00045 -0.00045 3.12988 D240 2.05155 0.00001 0.00000 -0.00010 -0.00010 2.05145 D241 -2.68058 0.00001 0.00000 0.00015 0.00015 -2.68043 D242 0.45916 0.00000 0.00000 -0.00041 -0.00041 0.45875 D243 0.15538 0.00000 0.00000 -0.00010 -0.00010 0.15527 D244 -0.94330 -0.00001 0.00000 -0.00001 -0.00001 -0.94330 D245 1.08328 0.00000 0.00000 0.00012 0.00012 1.08340 D246 -0.01539 -0.00001 0.00000 0.00022 0.00022 -0.01517 D247 -2.05981 -0.00002 0.00000 -0.00034 -0.00034 -2.06014 D248 3.12471 -0.00003 0.00000 -0.00024 -0.00024 3.12447 D249 -0.15541 0.00000 0.00000 0.00007 0.00007 -0.15534 D250 0.94328 0.00001 0.00000 -0.00001 -0.00001 0.94326 D251 -1.08333 0.00000 0.00000 -0.00012 -0.00012 -1.08345 D252 0.01536 0.00001 0.00000 -0.00021 -0.00021 0.01515 D253 2.05973 0.00002 0.00000 0.00032 0.00032 2.06005 D254 -3.12477 0.00003 0.00000 0.00024 0.00024 -3.12454 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-5.708269D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0994 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3945 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.3962 -DE/DX = 0.0004 ! ! R4 R(1,16) 2.6346 -DE/DX = 0.0 ! ! R5 R(1,19) 2.6447 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1023 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4896 -DE/DX = 0.0001 ! ! R8 R(3,16) 2.1698 -DE/DX = 0.0 ! ! R9 R(3,19) 2.4242 -DE/DX = 0.0 ! ! R10 R(3,20) 2.8273 -DE/DX = 0.0 ! ! R11 R(4,16) 2.5589 -DE/DX = 0.0 ! ! R12 R(5,6) 1.124 -DE/DX = 0.0 ! ! R13 R(5,7) 1.126 -DE/DX = 0.0001 ! ! R14 R(5,12) 1.5219 -DE/DX = 0.0002 ! ! R15 R(5,16) 2.8345 -DE/DX = 0.0 ! ! R16 R(6,20) 2.4156 -DE/DX = 0.0 ! ! R17 R(6,21) 2.7573 -DE/DX = 0.0 ! ! R18 R(6,23) 2.6912 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0994 -DE/DX = 0.0001 ! ! R20 R(8,10) 1.3945 -DE/DX = 0.0001 ! ! R21 R(8,15) 2.6348 -DE/DX = 0.0 ! ! R22 R(8,17) 2.6443 -DE/DX = 0.0 ! ! R23 R(10,11) 1.1023 -DE/DX = 0.0 ! ! R24 R(10,12) 1.4896 -DE/DX = 0.0001 ! ! R25 R(10,15) 2.17 -DE/DX = 0.0 ! ! R26 R(10,17) 2.4239 -DE/DX = 0.0 ! ! R27 R(10,18) 2.8276 -DE/DX = 0.0 ! ! R28 R(11,15) 2.5592 -DE/DX = 0.0 ! ! R29 R(12,13) 1.124 -DE/DX = 0.0 ! ! R30 R(12,14) 1.126 -DE/DX = 0.0001 ! ! R31 R(12,15) 2.8348 -DE/DX = 0.0 ! ! R32 R(13,18) 2.416 -DE/DX = 0.0 ! ! R33 R(13,21) 2.7577 -DE/DX = 0.0 ! ! R34 R(13,22) 2.6917 -DE/DX = 0.0 ! ! R35 R(15,16) 1.4102 -DE/DX = 0.0002 ! ! R36 R(15,17) 1.0926 -DE/DX = 0.0 ! ! R37 R(15,18) 1.4883 -DE/DX = 0.0 ! ! R38 R(16,19) 1.0926 -DE/DX = 0.0 ! ! R39 R(16,20) 1.4883 -DE/DX = 0.0 ! ! R40 R(18,21) 1.4097 -DE/DX = 0.0 ! ! R41 R(18,22) 1.2206 -DE/DX = 0.0 ! ! R42 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R43 R(20,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.727 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4263 -DE/DX = 0.0 ! ! A3 A(2,1,16) 115.6574 -DE/DX = 0.0 ! ! A4 A(2,1,19) 91.7914 -DE/DX = 0.0 ! ! A5 A(3,1,8) 118.107 -DE/DX = 0.0 ! ! A6 A(8,1,16) 90.1558 -DE/DX = 0.0 ! ! A7 A(8,1,19) 104.2106 -DE/DX = 0.0 ! ! A8 A(1,3,4) 120.4521 -DE/DX = 0.0 ! ! A9 A(1,3,5) 119.6884 -DE/DX = 0.0 ! ! A10 A(1,3,20) 123.5357 -DE/DX = 0.0 ! ! A11 A(4,3,5) 115.8847 -DE/DX = 0.0 ! ! A12 A(4,3,19) 81.1283 -DE/DX = 0.0 ! ! A13 A(4,3,20) 85.4043 -DE/DX = 0.0 ! ! A14 A(5,3,19) 126.2398 -DE/DX = 0.0 ! ! A15 A(5,3,20) 79.4601 -DE/DX = 0.0 ! ! A16 A(19,3,20) 49.9714 -DE/DX = 0.0 ! ! A17 A(3,5,6) 110.2298 -DE/DX = 0.0 ! ! A18 A(3,5,7) 107.3362 -DE/DX = 0.0 ! ! A19 A(3,5,12) 113.5043 -DE/DX = 0.0 ! ! A20 A(6,5,7) 106.3222 -DE/DX = 0.0 ! ! A21 A(6,5,12) 109.9941 -DE/DX = 0.0 ! ! A22 A(6,5,16) 81.4381 -DE/DX = 0.0 ! ! A23 A(7,5,12) 109.1643 -DE/DX = 0.0 ! ! A24 A(7,5,16) 155.598 -DE/DX = 0.0 ! ! A25 A(12,5,16) 88.8782 -DE/DX = 0.0 ! ! A26 A(5,6,20) 106.841 -DE/DX = 0.0 ! ! A27 A(5,6,21) 112.0778 -DE/DX = 0.0 ! ! A28 A(5,6,23) 125.793 -DE/DX = 0.0 ! ! A29 A(21,6,23) 48.3964 -DE/DX = 0.0 ! ! A30 A(1,8,9) 120.4263 -DE/DX = 0.0 ! ! A31 A(1,8,10) 118.1046 -DE/DX = 0.0 ! ! A32 A(1,8,15) 90.149 -DE/DX = 0.0 ! ! A33 A(1,8,17) 104.2064 -DE/DX = 0.0 ! ! A34 A(9,8,10) 120.7289 -DE/DX = 0.0 ! ! A35 A(9,8,15) 115.6559 -DE/DX = 0.0 ! ! A36 A(9,8,17) 91.789 -DE/DX = 0.0 ! ! A37 A(8,10,11) 120.4569 -DE/DX = 0.0 ! ! A38 A(8,10,12) 119.6866 -DE/DX = 0.0 ! ! A39 A(8,10,18) 123.5276 -DE/DX = 0.0 ! ! A40 A(11,10,12) 115.8811 -DE/DX = 0.0 ! ! A41 A(11,10,17) 81.1354 -DE/DX = 0.0 ! ! A42 A(11,10,18) 85.4058 -DE/DX = 0.0 ! ! A43 A(12,10,17) 126.246 -DE/DX = 0.0 ! ! A44 A(12,10,18) 79.4672 -DE/DX = 0.0 ! ! A45 A(17,10,18) 49.9716 -DE/DX = 0.0 ! ! A46 A(5,12,10) 113.5032 -DE/DX = 0.0 ! ! A47 A(5,12,13) 110.0 -DE/DX = 0.0 ! ! A48 A(5,12,14) 109.1612 -DE/DX = 0.0 ! ! A49 A(5,12,15) 88.8633 -DE/DX = 0.0 ! ! A50 A(10,12,13) 110.2112 -DE/DX = 0.0 ! ! A51 A(10,12,14) 107.3489 -DE/DX = 0.0 ! ! A52 A(13,12,14) 106.3271 -DE/DX = 0.0 ! ! A53 A(13,12,15) 81.4322 -DE/DX = 0.0 ! ! A54 A(14,12,15) 155.6147 -DE/DX = 0.0 ! ! A55 A(12,13,18) 106.8458 -DE/DX = 0.0 ! ! A56 A(12,13,21) 112.0689 -DE/DX = 0.0 ! ! A57 A(12,13,22) 125.8041 -DE/DX = 0.0 ! ! A58 A(21,13,22) 48.3871 -DE/DX = 0.0 ! ! A59 A(8,15,11) 49.4146 -DE/DX = 0.0 ! ! A60 A(8,15,12) 54.1116 -DE/DX = 0.0 ! ! A61 A(8,15,16) 89.8452 -DE/DX = 0.0 ! ! A62 A(8,15,18) 130.9409 -DE/DX = 0.0 ! ! A63 A(10,15,16) 107.4254 -DE/DX = 0.0 ! ! A64 A(11,15,12) 47.951 -DE/DX = 0.0 ! ! A65 A(11,15,16) 132.7017 -DE/DX = 0.0 ! ! A66 A(11,15,17) 74.6934 -DE/DX = 0.0 ! ! A67 A(11,15,18) 89.5998 -DE/DX = 0.0 ! ! A68 A(12,15,16) 91.1257 -DE/DX = 0.0 ! ! A69 A(12,15,17) 120.3973 -DE/DX = 0.0 ! ! A70 A(12,15,18) 79.2329 -DE/DX = 0.0 ! ! A71 A(16,15,17) 125.9938 -DE/DX = 0.0 ! ! A72 A(16,15,18) 106.9833 -DE/DX = 0.0 ! ! A73 A(17,15,18) 120.3998 -DE/DX = 0.0 ! ! A74 A(1,16,4) 49.4173 -DE/DX = 0.0 ! ! A75 A(1,16,5) 54.1165 -DE/DX = 0.0 ! ! A76 A(1,16,15) 89.85 -DE/DX = 0.0 ! ! A77 A(1,16,20) 130.9376 -DE/DX = 0.0 ! ! A78 A(3,16,15) 107.433 -DE/DX = 0.0 ! ! A79 A(4,16,5) 47.9568 -DE/DX = 0.0 ! ! A80 A(4,16,15) 132.7124 -DE/DX = 0.0 ! ! A81 A(4,16,19) 74.7115 -DE/DX = 0.0 ! ! A82 A(4,16,20) 89.5969 -DE/DX = 0.0 ! ! A83 A(5,16,15) 91.1327 -DE/DX = 0.0 ! ! A84 A(5,16,19) 120.4259 -DE/DX = 0.0 ! ! A85 A(5,16,20) 79.2245 -DE/DX = 0.0 ! ! A86 A(15,16,19) 125.9896 -DE/DX = 0.0 ! ! A87 A(15,16,20) 106.983 -DE/DX = 0.0 ! ! A88 A(19,16,20) 120.3875 -DE/DX = 0.0 ! ! A89 A(10,18,13) 47.7126 -DE/DX = 0.0 ! ! A90 A(10,18,21) 118.0967 -DE/DX = 0.0 ! ! A91 A(10,18,22) 105.5808 -DE/DX = 0.0 ! ! A92 A(13,18,15) 92.374 -DE/DX = 0.0 ! ! A93 A(15,18,21) 109.0558 -DE/DX = 0.0 ! ! A94 A(15,18,22) 134.8364 -DE/DX = 0.0 ! ! A95 A(21,18,22) 116.1077 -DE/DX = 0.0 ! ! A96 A(3,20,6) 47.7244 -DE/DX = 0.0 ! ! A97 A(3,20,21) 118.1056 -DE/DX = 0.0 ! ! A98 A(3,20,23) 105.5706 -DE/DX = 0.0 ! ! A99 A(6,20,16) 92.3826 -DE/DX = 0.0 ! ! A100 A(16,20,21) 109.0562 -DE/DX = 0.0 ! ! A101 A(16,20,23) 134.8322 -DE/DX = 0.0 ! ! A102 A(21,20,23) 116.1115 -DE/DX = 0.0 ! ! A103 A(6,21,13) 49.0824 -DE/DX = 0.0 ! ! A104 A(6,21,18) 100.8793 -DE/DX = 0.0 ! ! A105 A(13,21,20) 100.8732 -DE/DX = 0.0 ! ! A106 A(18,21,20) 107.9138 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.2612 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 155.393 -DE/DX = 0.0 ! ! D3 D(2,1,3,20) -107.4114 -DE/DX = 0.0 ! ! D4 D(8,1,3,4) 168.9275 -DE/DX = 0.0 ! ! D5 D(8,1,3,5) -34.4183 -DE/DX = 0.0 ! ! D6 D(8,1,3,20) 62.7773 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) 0.005 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) 170.2212 -DE/DX = 0.0 ! ! D9 D(2,1,8,15) 120.2465 -DE/DX = 0.0 ! ! D10 D(2,1,8,17) 100.7262 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) -170.2143 -DE/DX = 0.0 ! ! D12 D(3,1,8,10) 0.0019 -DE/DX = 0.0 ! ! D13 D(3,1,8,15) -49.9728 -DE/DX = 0.0 ! ! D14 D(3,1,8,17) -69.4932 -DE/DX = 0.0 ! ! D15 D(16,1,8,9) -120.2429 -DE/DX = 0.0 ! ! D16 D(16,1,8,10) 49.9734 -DE/DX = 0.0 ! ! D17 D(16,1,8,15) -0.0014 -DE/DX = 0.0 ! ! D18 D(16,1,8,17) -19.5217 -DE/DX = 0.0 ! ! D19 D(19,1,8,9) -100.7219 -DE/DX = 0.0 ! ! D20 D(19,1,8,10) 69.4944 -DE/DX = 0.0 ! ! D21 D(19,1,8,15) 19.5196 -DE/DX = 0.0 ! ! D22 D(19,1,8,17) -0.0007 -DE/DX = 0.0 ! ! D23 D(2,1,16,4) 82.1705 -DE/DX = 0.0 ! ! D24 D(2,1,16,5) 144.2231 -DE/DX = 0.0 ! ! D25 D(2,1,16,15) -124.2702 -DE/DX = 0.0 ! ! D26 D(2,1,16,20) 123.1242 -DE/DX = 0.0 ! ! D27 D(8,1,16,4) -153.5567 -DE/DX = 0.0 ! ! D28 D(8,1,16,5) -91.5041 -DE/DX = 0.0 ! ! D29 D(8,1,16,15) 0.0026 -DE/DX = 0.0 ! ! D30 D(8,1,16,20) -112.603 -DE/DX = 0.0 ! ! D31 D(1,3,5,6) 156.8203 -DE/DX = 0.0 ! ! D32 D(1,3,5,7) -87.788 -DE/DX = 0.0 ! ! D33 D(1,3,5,12) 32.9274 -DE/DX = 0.0 ! ! D34 D(4,3,5,6) -45.4954 -DE/DX = 0.0 ! ! D35 D(4,3,5,7) 69.8964 -DE/DX = 0.0 ! ! D36 D(4,3,5,12) -169.3882 -DE/DX = 0.0 ! ! D37 D(19,3,5,6) 52.7336 -DE/DX = 0.0 ! ! D38 D(19,3,5,7) 168.1253 -DE/DX = 0.0 ! ! D39 D(19,3,5,12) -71.1593 -DE/DX = 0.0 ! ! D40 D(20,3,5,6) 34.0841 -DE/DX = 0.0 ! ! D41 D(20,3,5,7) 149.4759 -DE/DX = 0.0 ! ! D42 D(20,3,5,12) -89.8088 -DE/DX = 0.0 ! ! D43 D(16,3,19,1) 110.5277 -DE/DX = 0.0 ! ! D44 D(1,3,20,6) -138.0655 -DE/DX = 0.0 ! ! D45 D(1,3,20,21) -80.4034 -DE/DX = 0.0 ! ! D46 D(1,3,20,23) 147.7772 -DE/DX = 0.0 ! ! D47 D(4,3,20,6) 98.1056 -DE/DX = 0.0 ! ! D48 D(4,3,20,21) 155.7677 -DE/DX = 0.0 ! ! D49 D(4,3,20,23) 23.9483 -DE/DX = 0.0 ! ! D50 D(5,3,20,6) -19.31 -DE/DX = 0.0 ! ! D51 D(5,3,20,21) 38.3521 -DE/DX = 0.0 ! ! D52 D(5,3,20,23) -93.4674 -DE/DX = 0.0 ! ! D53 D(19,3,20,6) -179.6264 -DE/DX = 0.0 ! ! D54 D(19,3,20,21) -121.9643 -DE/DX = 0.0 ! ! D55 D(19,3,20,23) 106.2163 -DE/DX = 0.0 ! ! D56 D(3,5,6,20) -42.3569 -DE/DX = 0.0 ! ! D57 D(3,5,6,21) -74.5336 -DE/DX = 0.0 ! ! D58 D(3,5,6,23) -20.7536 -DE/DX = 0.0 ! ! D59 D(7,5,6,20) -158.3857 -DE/DX = 0.0 ! ! D60 D(7,5,6,21) 169.4376 -DE/DX = 0.0 ! ! D61 D(7,5,6,23) -136.7824 -DE/DX = 0.0 ! ! D62 D(12,5,6,20) 83.544 -DE/DX = 0.0 ! ! D63 D(12,5,6,21) 51.3673 -DE/DX = 0.0 ! ! D64 D(12,5,6,23) 105.1473 -DE/DX = 0.0 ! ! D65 D(16,5,6,20) -2.1061 -DE/DX = 0.0 ! ! D66 D(16,5,6,21) -34.2828 -DE/DX = 0.0 ! ! D67 D(16,5,6,23) 19.4973 -DE/DX = 0.0 ! ! D68 D(3,5,12,10) 0.0116 -DE/DX = 0.0 ! ! D69 D(3,5,12,13) 124.0119 -DE/DX = 0.0 ! ! D70 D(3,5,12,14) -119.6811 -DE/DX = 0.0 ! ! D71 D(3,5,12,15) 43.5553 -DE/DX = 0.0 ! ! D72 D(6,5,12,10) -124.0095 -DE/DX = 0.0 ! ! D73 D(6,5,12,13) -0.0091 -DE/DX = 0.0 ! ! D74 D(6,5,12,14) 116.2978 -DE/DX = 0.0 ! ! D75 D(6,5,12,15) -80.4658 -DE/DX = 0.0 ! ! D76 D(7,5,12,10) 119.691 -DE/DX = 0.0 ! ! D77 D(7,5,12,13) -116.3086 -DE/DX = 0.0 ! ! D78 D(7,5,12,14) -0.0017 -DE/DX = 0.0 ! ! D79 D(7,5,12,15) 163.2348 -DE/DX = 0.0 ! ! D80 D(16,5,12,10) -43.5405 -DE/DX = 0.0 ! ! D81 D(16,5,12,13) 80.4599 -DE/DX = 0.0 ! ! D82 D(16,5,12,14) -163.2332 -DE/DX = 0.0 ! ! D83 D(16,5,12,15) 0.0033 -DE/DX = 0.0 ! ! D84 D(6,5,16,1) -160.598 -DE/DX = 0.0 ! ! D85 D(6,5,16,4) -95.9901 -DE/DX = 0.0 ! ! D86 D(6,5,16,15) 110.4068 -DE/DX = 0.0 ! ! D87 D(6,5,16,19) -115.7064 -DE/DX = 0.0 ! ! D88 D(6,5,16,20) 3.3316 -DE/DX = 0.0 ! ! D89 D(7,5,16,1) -49.7397 -DE/DX = 0.0 ! ! D90 D(7,5,16,4) 14.8683 -DE/DX = 0.0 ! ! D91 D(7,5,16,15) -138.7348 -DE/DX = 0.0 ! ! D92 D(7,5,16,19) -4.8481 -DE/DX = 0.0 ! ! D93 D(7,5,16,20) 114.19 -DE/DX = 0.0 ! ! D94 D(12,5,16,1) 88.9886 -DE/DX = 0.0 ! ! D95 D(12,5,16,4) 153.5966 -DE/DX = 0.0 ! ! D96 D(12,5,16,15) -0.0065 -DE/DX = 0.0 ! ! D97 D(12,5,16,19) 133.8802 -DE/DX = 0.0 ! ! D98 D(12,5,16,20) -107.0817 -DE/DX = 0.0 ! ! D99 D(5,6,20,3) 26.7536 -DE/DX = 0.0 ! ! D100 D(5,6,20,16) 3.9722 -DE/DX = 0.0 ! ! D101 D(5,6,21,13) -53.7912 -DE/DX = 0.0 ! ! D102 D(5,6,21,18) -18.6198 -DE/DX = 0.0 ! ! D103 D(23,6,21,13) -172.7304 -DE/DX = 0.0 ! ! D104 D(23,6,21,18) -137.5589 -DE/DX = 0.0 ! ! D105 D(1,8,10,11) -168.927 -DE/DX = 0.0 ! ! D106 D(1,8,10,12) 34.4216 -DE/DX = 0.0 ! ! D107 D(1,8,10,18) -62.7771 -DE/DX = 0.0 ! ! D108 D(9,8,10,11) 1.2584 -DE/DX = 0.0 ! ! D109 D(9,8,10,12) -155.3931 -DE/DX = 0.0 ! ! D110 D(9,8,10,18) 107.4083 -DE/DX = 0.0 ! ! D111 D(1,8,15,11) 153.5527 -DE/DX = 0.0 ! ! D112 D(1,8,15,12) 91.5042 -DE/DX = 0.0 ! ! D113 D(1,8,15,16) 0.0026 -DE/DX = 0.0 ! ! D114 D(1,8,15,18) 112.6053 -DE/DX = 0.0 ! ! D115 D(9,8,15,11) -82.1789 -DE/DX = 0.0 ! ! D116 D(9,8,15,12) -144.2274 -DE/DX = 0.0 ! ! D117 D(9,8,15,16) 124.271 -DE/DX = 0.0 ! ! D118 D(9,8,15,18) -123.1263 -DE/DX = 0.0 ! ! D119 D(8,10,12,5) -32.9455 -DE/DX = 0.0 ! ! D120 D(8,10,12,13) -156.831 -DE/DX = 0.0 ! ! D121 D(8,10,12,14) 87.7741 -DE/DX = 0.0 ! ! D122 D(11,10,12,5) 169.3709 -DE/DX = 0.0 ! ! D123 D(11,10,12,13) 45.4854 -DE/DX = 0.0 ! ! D124 D(11,10,12,14) -69.9095 -DE/DX = 0.0 ! ! D125 D(17,10,12,5) 71.1315 -DE/DX = 0.0 ! ! D126 D(17,10,12,13) -52.754 -DE/DX = 0.0 ! ! D127 D(17,10,12,14) -168.1488 -DE/DX = 0.0 ! ! D128 D(18,10,12,5) 89.785 -DE/DX = 0.0 ! ! D129 D(18,10,12,13) -34.1005 -DE/DX = 0.0 ! ! D130 D(18,10,12,14) -149.4954 -DE/DX = 0.0 ! ! D131 D(15,10,17,8) -110.5349 -DE/DX = 0.0 ! ! D132 D(8,10,18,13) 138.0781 -DE/DX = 0.0 ! ! D133 D(8,10,18,21) 80.4139 -DE/DX = 0.0 ! ! D134 D(8,10,18,22) -147.7697 -DE/DX = 0.0 ! ! D135 D(11,10,18,13) -98.0887 -DE/DX = 0.0 ! ! D136 D(11,10,18,21) -155.7529 -DE/DX = 0.0 ! ! D137 D(11,10,18,22) -23.9365 -DE/DX = 0.0 ! ! D138 D(12,10,18,13) 19.3215 -DE/DX = 0.0 ! ! D139 D(12,10,18,21) -38.3427 -DE/DX = 0.0 ! ! D140 D(12,10,18,22) 93.4737 -DE/DX = 0.0 ! ! D141 D(17,10,18,13) 179.6353 -DE/DX = 0.0 ! ! D142 D(17,10,18,21) 121.9711 -DE/DX = 0.0 ! ! D143 D(17,10,18,22) -106.2125 -DE/DX = 0.0 ! ! D144 D(5,12,13,18) -83.5117 -DE/DX = 0.0 ! ! D145 D(5,12,13,21) -51.3378 -DE/DX = 0.0 ! ! D146 D(5,12,13,22) -105.1007 -DE/DX = 0.0 ! ! D147 D(10,12,13,18) 42.3787 -DE/DX = 0.0 ! ! D148 D(10,12,13,21) 74.5526 -DE/DX = 0.0 ! ! D149 D(10,12,13,22) 20.7897 -DE/DX = 0.0 ! ! D150 D(14,12,13,18) 158.4157 -DE/DX = 0.0 ! ! D151 D(14,12,13,21) -169.4103 -DE/DX = 0.0 ! ! D152 D(14,12,13,22) 136.8267 -DE/DX = 0.0 ! ! D153 D(15,12,13,18) 2.1189 -DE/DX = 0.0 ! ! D154 D(15,12,13,21) 34.2929 -DE/DX = 0.0 ! ! D155 D(15,12,13,22) -19.47 -DE/DX = 0.0 ! ! D156 D(5,12,15,8) -89.0007 -DE/DX = 0.0 ! ! D157 D(5,12,15,11) -153.6102 -DE/DX = 0.0 ! ! D158 D(5,12,15,16) -0.0065 -DE/DX = 0.0 ! ! D159 D(5,12,15,17) -133.876 -DE/DX = 0.0 ! ! D160 D(5,12,15,18) 107.07 -DE/DX = 0.0 ! ! D161 D(13,12,15,8) 160.5769 -DE/DX = 0.0 ! ! D162 D(13,12,15,11) 95.9674 -DE/DX = 0.0 ! ! D163 D(13,12,15,16) -110.4289 -DE/DX = 0.0 ! ! D164 D(13,12,15,17) 115.7016 -DE/DX = 0.0 ! ! D165 D(13,12,15,18) -3.3524 -DE/DX = 0.0 ! ! D166 D(14,12,15,8) 49.7088 -DE/DX = 0.0 ! ! D167 D(14,12,15,11) -14.9007 -DE/DX = 0.0 ! ! D168 D(14,12,15,16) 138.703 -DE/DX = 0.0 ! ! D169 D(14,12,15,17) 4.8335 -DE/DX = 0.0 ! ! D170 D(14,12,15,18) -114.2205 -DE/DX = 0.0 ! ! D171 D(12,13,18,10) -26.7717 -DE/DX = 0.0 ! ! D172 D(12,13,18,15) -3.9968 -DE/DX = 0.0 ! ! D173 D(12,13,21,6) 53.7778 -DE/DX = 0.0 ! ! D174 D(12,13,21,20) 18.6004 -DE/DX = 0.0 ! ! D175 D(22,13,21,6) 172.7392 -DE/DX = 0.0 ! ! D176 D(22,13,21,20) 137.5617 -DE/DX = 0.0 ! ! D177 D(8,15,16,1) -0.0014 -DE/DX = 0.0 ! ! D178 D(8,15,16,3) 27.0619 -DE/DX = 0.0 ! ! D179 D(8,15,16,4) 27.4012 -DE/DX = 0.0 ! ! D180 D(8,15,16,5) 54.1032 -DE/DX = 0.0 ! ! D181 D(8,15,16,19) -75.7165 -DE/DX = 0.0 ! ! D182 D(8,15,16,20) 133.1805 -DE/DX = 0.0 ! ! D183 D(10,15,16,1) -27.0639 -DE/DX = 0.0 ! ! D184 D(10,15,16,3) -0.0007 -DE/DX = 0.0 ! ! D185 D(10,15,16,4) 0.3387 -DE/DX = 0.0 ! ! D186 D(10,15,16,5) 27.0407 -DE/DX = 0.0 ! ! D187 D(10,15,16,19) -102.779 -DE/DX = 0.0 ! ! D188 D(10,15,16,20) 106.118 -DE/DX = 0.0 ! ! D189 D(11,15,16,1) -27.4072 -DE/DX = 0.0 ! ! D190 D(11,15,16,3) -0.344 -DE/DX = 0.0 ! ! D191 D(11,15,16,4) -0.0046 -DE/DX = 0.0 ! ! D192 D(11,15,16,5) 26.6974 -DE/DX = 0.0 ! ! D193 D(11,15,16,19) -103.1223 -DE/DX = 0.0 ! ! D194 D(11,15,16,20) 105.7747 -DE/DX = 0.0 ! ! D195 D(12,15,16,1) -54.1011 -DE/DX = 0.0 ! ! D196 D(12,15,16,3) -27.0379 -DE/DX = 0.0 ! ! D197 D(12,15,16,4) -26.6985 -DE/DX = 0.0 ! ! D198 D(12,15,16,5) 0.0035 -DE/DX = 0.0 ! ! D199 D(12,15,16,19) -129.8162 -DE/DX = 0.0 ! ! D200 D(12,15,16,20) 79.0808 -DE/DX = 0.0 ! ! D201 D(17,15,16,1) 75.6748 -DE/DX = 0.0 ! ! D202 D(17,15,16,3) 102.738 -DE/DX = 0.0 ! ! D203 D(17,15,16,4) 103.0774 -DE/DX = 0.0 ! ! D204 D(17,15,16,5) 129.7794 -DE/DX = 0.0 ! ! D205 D(17,15,16,19) -0.0403 -DE/DX = 0.0 ! ! D206 D(17,15,16,20) -151.1433 -DE/DX = 0.0 ! ! D207 D(18,15,16,1) -133.1849 -DE/DX = 0.0 ! ! D208 D(18,15,16,3) -106.1217 -DE/DX = 0.0 ! ! D209 D(18,15,16,4) -105.7823 -DE/DX = 0.0 ! ! D210 D(18,15,16,5) -79.0803 -DE/DX = 0.0 ! ! D211 D(18,15,16,19) 151.1 -DE/DX = 0.0 ! ! D212 D(18,15,16,20) -0.003 -DE/DX = 0.0 ! ! D213 D(8,15,18,13) -15.7284 -DE/DX = 0.0 ! ! D214 D(8,15,18,21) -104.5967 -DE/DX = 0.0 ! ! D215 D(8,15,18,22) 75.5117 -DE/DX = 0.0 ! ! D216 D(11,15,18,13) -45.5778 -DE/DX = 0.0 ! ! D217 D(11,15,18,21) -134.446 -DE/DX = 0.0 ! ! D218 D(11,15,18,22) 45.6624 -DE/DX = 0.0 ! ! D219 D(12,15,18,13) 1.5429 -DE/DX = 0.0 ! ! D220 D(12,15,18,21) -87.3254 -DE/DX = 0.0 ! ! D221 D(12,15,18,22) 92.783 -DE/DX = 0.0 ! ! D222 D(16,15,18,13) 89.4128 -DE/DX = 0.0 ! ! D223 D(16,15,18,21) 0.5445 -DE/DX = 0.0 ! ! D224 D(16,15,18,22) -179.347 -DE/DX = 0.0 ! ! D225 D(17,15,18,13) -117.5084 -DE/DX = 0.0 ! ! D226 D(17,15,18,21) 153.6233 -DE/DX = 0.0 ! ! D227 D(17,15,18,22) -26.2682 -DE/DX = 0.0 ! ! D228 D(1,16,20,6) 15.7375 -DE/DX = 0.0 ! ! D229 D(1,16,20,21) 104.6066 -DE/DX = 0.0 ! ! D230 D(1,16,20,23) -75.4995 -DE/DX = 0.0 ! ! D231 D(4,16,20,6) 45.5924 -DE/DX = 0.0 ! ! D232 D(4,16,20,21) 134.4615 -DE/DX = 0.0 ! ! D233 D(4,16,20,23) -45.6446 -DE/DX = 0.0 ! ! D234 D(5,16,20,6) -1.5336 -DE/DX = 0.0 ! ! D235 D(5,16,20,21) 87.3355 -DE/DX = 0.0 ! ! D236 D(5,16,20,23) -92.7706 -DE/DX = 0.0 ! ! D237 D(15,16,20,6) -89.4084 -DE/DX = 0.0 ! ! D238 D(15,16,20,21) -0.5394 -DE/DX = 0.0 ! ! D239 D(15,16,20,23) 179.3546 -DE/DX = 0.0 ! ! D240 D(19,16,20,6) 117.545 -DE/DX = 0.0 ! ! D241 D(19,16,20,21) -153.586 -DE/DX = 0.0 ! ! D242 D(19,16,20,23) 26.3079 -DE/DX = 0.0 ! ! D243 D(10,18,21,6) 8.9023 -DE/DX = 0.0 ! ! D244 D(10,18,21,20) -54.0469 -DE/DX = 0.0 ! ! D245 D(15,18,21,6) 62.0674 -DE/DX = 0.0 ! ! D246 D(15,18,21,20) -0.8819 -DE/DX = 0.0 ! ! D247 D(22,18,21,6) -118.0183 -DE/DX = 0.0 ! ! D248 D(22,18,21,20) 179.0325 -DE/DX = 0.0 ! ! D249 D(3,20,21,13) -8.9043 -DE/DX = 0.0 ! ! D250 D(3,20,21,18) 54.0458 -DE/DX = 0.0 ! ! D251 D(16,20,21,13) -62.0701 -DE/DX = 0.0 ! ! D252 D(16,20,21,18) 0.88 -DE/DX = 0.0 ! ! D253 D(23,20,21,13) 118.0137 -DE/DX = 0.0 ! ! D254 D(23,20,21,18) -179.0363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008229 -0.007317 0.000491 2 1 0 -0.001451 -0.034980 1.099569 3 6 0 1.186062 0.017654 -0.719001 4 1 0 2.154784 0.030870 -0.193295 5 6 0 1.213633 -0.485883 -2.120662 6 1 0 2.075003 -0.029904 -2.680582 7 1 0 1.415840 -1.592666 -2.075660 8 6 0 -1.199209 0.213295 -0.693912 9 1 0 -2.142342 0.361673 -0.148686 10 6 0 -1.125705 0.445841 -2.066920 11 1 0 -2.009235 0.802188 -2.621340 12 6 0 -0.084653 -0.245567 -2.877589 13 1 0 0.120883 0.331930 -3.819743 14 1 0 -0.513031 -1.235631 -3.200267 15 6 0 -0.165708 2.372766 -1.794200 16 6 0 1.037196 2.149787 -1.092816 17 1 0 -1.092343 2.767357 -1.370585 18 6 0 0.202352 2.667239 -3.205841 19 1 0 1.206150 2.341917 -0.030573 20 6 0 2.146873 2.306715 -2.072059 21 8 0 1.604448 2.606199 -3.338218 22 8 0 -0.421567 2.937920 -4.219354 23 8 0 3.363909 2.235985 -2.012104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099447 0.000000 3 C 1.394497 2.172591 0.000000 4 H 2.172012 2.514992 1.102253 0.000000 5 C 2.494246 3.471258 1.489619 2.206251 0.000000 6 H 3.395366 4.312913 2.154130 2.489307 1.124004 7 H 2.975181 3.810141 2.118125 2.593299 1.126003 8 C 1.396173 2.170907 2.393413 3.396052 2.888992 9 H 2.170910 2.509759 3.394390 4.310071 3.983668 10 C 2.393385 3.394376 2.710073 3.800563 2.518630 11 H 3.396075 4.310128 3.800567 4.881535 3.506663 12 C 2.888936 3.983598 2.518632 3.506697 1.521918 13 H 3.837440 4.934493 3.293627 4.168755 2.179402 14 H 3.465319 4.493536 3.257963 4.214634 2.170031 15 C 2.985047 3.768039 2.920597 3.664976 3.190772 16 C 2.634640 3.264742 2.169767 2.558896 2.834493 17 H 3.279324 3.891632 3.629953 4.406610 4.057550 18 C 4.180688 5.087246 3.764619 4.453972 3.484605 19 H 2.644726 2.895714 2.424156 2.503462 3.516387 20 C 3.780830 4.489773 2.827318 2.951151 2.944810 21 O 4.536316 5.408205 3.706199 4.101918 3.346065 22 O 5.162592 6.107829 4.833725 5.594432 4.335990 23 O 4.522638 5.115216 3.366916 3.103640 3.470452 6 7 8 9 10 6 H 0.000000 7 H 1.800736 0.000000 8 C 3.837508 3.465430 0.000000 9 H 4.934554 4.493699 1.099449 0.000000 10 C 3.293546 3.258072 1.394500 2.172615 0.000000 11 H 4.168560 4.214763 2.172076 2.515112 1.102266 12 C 2.179320 2.170079 2.494241 3.471274 1.489637 13 H 2.290676 2.902207 3.395223 4.312741 2.153915 14 H 2.902028 2.261141 2.975239 3.810274 2.118300 15 C 3.402833 4.278452 2.634781 3.264857 2.170025 16 C 2.889480 3.887840 2.985068 3.768049 2.920693 17 H 4.424121 5.079164 2.644341 2.895315 2.423929 18 C 3.325252 4.571285 3.781005 4.489924 2.827628 19 H 3.661009 4.439289 3.279756 3.892006 3.630339 20 C 2.415627 3.967316 4.180665 5.087231 3.764657 21 O 2.757344 4.388632 4.536390 5.408276 3.706357 22 O 4.172368 5.338323 4.522947 5.115511 3.367379 23 O 2.691170 4.296229 5.162456 6.107714 4.833658 11 12 13 14 15 11 H 0.000000 12 C 2.206235 0.000000 13 H 2.488920 1.124011 0.000000 14 H 2.593548 1.125991 1.800790 0.000000 15 C 2.559193 2.834778 2.889631 3.888211 0.000000 16 C 3.665126 3.190874 3.402994 4.278505 1.410190 17 H 2.503391 3.516278 3.660820 4.439285 1.092615 18 C 2.951470 2.945260 2.416026 3.967895 1.488258 19 H 4.406988 4.057924 4.424440 5.079507 2.234575 20 C 4.454049 3.484642 3.325479 4.571232 2.330150 21 O 4.102082 3.346313 2.757741 4.388896 2.360494 22 O 3.104141 3.471085 2.691677 4.297142 2.503245 23 O 5.594428 4.335867 4.172554 5.338025 3.538980 16 17 18 19 20 16 C 0.000000 17 H 2.234611 0.000000 18 C 2.330150 2.248205 0.000000 19 H 1.092620 2.694384 3.346008 0.000000 20 C 1.488263 3.346159 2.279605 2.248080 0.000000 21 O 2.360491 3.342190 1.409654 3.342005 1.409636 22 O 3.538981 2.931641 1.220554 4.533274 3.406784 23 O 2.503221 4.533441 3.406821 2.931486 1.220563 21 22 23 21 O 0.000000 22 O 2.234094 0.000000 23 O 2.234131 4.437848 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 -2.306143 0.697972 -0.663333 2 1 0 -2.912972 1.254721 -1.391736 3 6 0 -1.369669 1.354986 0.134146 4 1 0 -1.210637 2.440701 0.029773 5 6 0 -0.965601 0.761031 1.439103 6 1 0 0.045556 1.145272 1.744561 7 1 0 -1.692448 1.130871 2.215501 8 6 0 -2.306181 -0.698202 -0.663220 9 1 0 -2.912978 -1.255038 -1.391586 10 6 0 -1.369747 -1.355088 0.134416 11 1 0 -1.210664 -2.440834 0.030315 12 6 0 -0.965788 -0.760887 1.439316 13 1 0 0.045291 -1.145404 1.744711 14 1 0 -1.692710 -1.130270 2.215845 15 6 0 0.292050 -0.705161 -1.100507 16 6 0 0.291959 0.705029 -1.100535 17 1 0 -0.065739 -1.347327 -1.908849 18 6 0 1.424876 -1.139782 -0.238694 19 1 0 -0.065365 1.347056 -1.909200 20 6 0 1.424689 1.139823 -0.238674 21 8 0 2.077173 0.000080 0.273502 22 8 0 1.884772 -2.218843 0.098758 23 8 0 1.884305 2.219004 0.098809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199748 0.8812911 0.6757526 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55559 -1.45683 -1.44455 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19031 -1.18107 -0.97162 -0.89234 -0.86953 Alpha occ. eigenvalues -- -0.83226 -0.81026 -0.67971 -0.66428 -0.65440 Alpha occ. eigenvalues -- -0.64678 -0.63204 -0.59053 -0.58332 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54277 -0.52977 -0.52330 Alpha occ. eigenvalues -- -0.48029 -0.46970 -0.45531 -0.45530 -0.44551 Alpha occ. eigenvalues -- -0.43243 -0.42543 -0.36670 -0.34280 Alpha virt. eigenvalues -- -0.04039 -0.02013 0.03385 0.05259 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09315 0.10607 0.11565 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12756 0.13244 0.13831 0.14313 Alpha virt. eigenvalues -- 0.14674 0.14738 0.15450 0.15535 0.15766 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17565 0.18171 0.19088 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148898 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859956 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080521 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151589 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892473 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.896991 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148924 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859953 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080538 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861892 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151580 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892494 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.896976 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205369 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205279 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829409 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677321 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829432 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677339 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264484 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263338 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263351 Mulliken atomic charges: 1 1 C -0.148898 2 H 0.140044 3 C -0.080521 4 H 0.138110 5 C -0.151589 6 H 0.107527 7 H 0.103009 8 C -0.148924 9 H 0.140047 10 C -0.080538 11 H 0.138108 12 C -0.151580 13 H 0.107506 14 H 0.103024 15 C -0.205369 16 C -0.205279 17 H 0.170591 18 C 0.322679 19 H 0.170568 20 C 0.322661 21 O -0.264484 22 O -0.263338 23 O -0.263351 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008854 3 C 0.057589 5 C 0.058948 8 C -0.008878 10 C 0.057569 12 C 0.058950 15 C -0.034779 16 C -0.034711 18 C 0.322679 20 C 0.322661 21 O -0.264484 22 O -0.263338 23 O -0.263351 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2685 Y= -0.0002 Z= -1.7816 Tot= 5.5615 N-N= 4.705967940792D+02 E-N=-8.433426320694D+02 KE=-4.715166602410D+01 B after Tr= 1.140747 2.463106 -3.847333 Rot= -0.389359 0.755831 0.519031 -0.087901 Ang= 225.83 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,3,B4,1,A3,2,D2,0 H,5,B5,3,A4,1,D3,0 H,5,B6,3,A5,1,D4,0 C,1,B7,3,A6,5,D5,0 H,8,B8,1,A7,3,D6,0 C,8,B9,1,A8,3,D7,0 H,10,B10,8,A9,1,D8,0 C,10,B11,8,A10,1,D9,0 H,12,B12,10,A11,8,D10,0 H,12,B13,10,A12,8,D11,0 C,10,B14,8,A13,1,D12,0 C,15,B15,10,A14,8,D13,0 H,15,B16,10,A15,8,D14,0 C,15,B17,10,A16,8,D15,0 H,16,B18,15,A17,10,D16,0 C,16,B19,15,A18,10,D17,0 O,20,B20,16,A19,15,D18,0 O,18,B21,15,A20,10,D19,0 O,20,B22,16,A21,15,D20,0 Variables: B1=1.09944658 B2=1.3944969 B3=1.10225345 B4=1.48961923 B5=1.12400376 B6=1.12600257 B7=1.39617346 B8=1.09944863 B9=1.39450024 B10=1.10226605 B11=1.48963745 B12=1.12401133 B13=1.12599114 B14=2.17002495 B15=1.41019046 B16=1.09261459 B17=1.48825779 B18=1.09262028 B19=1.48826331 B20=1.40963564 B21=1.22055383 B22=1.22056294 A1=120.72703035 A2=120.4521383 A3=119.68844877 A4=110.22983505 A5=107.33618571 A6=118.10700394 A7=120.4263083 A8=118.10459552 A9=120.45692234 A10=119.68657407 A11=110.21119645 A12=107.34891198 A13=92.73160135 A14=107.42536999 A15=89.66913204 A16=99.54948699 A17=125.98960785 A18=106.98302371 A19=109.05622701 A20=134.8364249 A21=134.83221953 D1=-1.26117262 D2=155.39302555 D3=156.82026791 D4=-87.78795053 D5=-34.41832342 D6=-170.21433315 D7=0.00191479 D8=-168.92699629 D9=34.42157673 D10=-156.83097989 D11=87.77413882 D12=-68.56289426 D13=59.38239155 D14=-68.50878367 D15=170.6821461 D16=-102.77899514 D17=106.11795704 D18=-0.53937671 D19=69.00526735 D20=179.35455914 1\1\GINC-CX1-7-36-2\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\17-Feb-2011\0\\# opt=(ts,modredundant,noeigen) freq am1 geom=connectivity\\Title Card Required\\0,1\C,-0.008228592,-0.0073167995,0.0004909594\H,-0.001450974 6,-0.034980192,1.0995685636\C,1.1860619693,0.0176542321,-0.7190006097\ H,2.1547838856,0.0308697129,-0.1932954916\C,1.2136325322,-0.4858825465 ,-2.1206624941\H,2.0750026906,-0.0299040549,-2.6805816936\H,1.41583950 43,-1.5926656815,-2.0756599801\C,-1.1992093173,0.2132954011,-0.6939120 277\H,-2.1423421624,0.3616734735,-0.1486857581\C,-1.1257050652,0.44584 12442,-2.0669198459\H,-2.0092354896,0.8021881974,-2.6213396254\C,-0.08 46527532,-0.245566572,-2.8775893573\H,0.120883193,0.3319297982,-3.8197 434829\H,-0.5130308747,-1.2356307748,-3.200267374\C,-0.1657075545,2.37 27655043,-1.7942002651\C,1.0371960241,2.1497865048,-1.0928155864\H,-1. 0923434139,2.7673570592,-1.3705847266\C,0.2023516187,2.667238764,-3.20 58408694\H,1.2061498909,2.3419167296,-0.0305728419\C,2.1468729259,2.30 67154634,-2.07205925\O,1.6044478129,2.6061993775,-3.3382176242\O,-0.42 15665309,2.9379196391,-4.2193543889\O,3.3639088618,2.2359853006,-2.012 1038138\\Version=EM64L-G09RevB.01\State=1-A\HF=-0.0504186\RMSD=5.695e- 09\RMSF=1.011e-04\Dipole=-1.1141831,-1.0084056,1.5903988\PG=C01 [X(C10 H10O3)]\\@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 0 minutes 37.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 15:43:17 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.008228592,-0.0073167995,0.0004909594 H,0,-0.0014509746,-0.034980192,1.0995685636 C,0,1.1860619693,0.0176542321,-0.7190006097 H,0,2.1547838856,0.0308697129,-0.1932954916 C,0,1.2136325322,-0.4858825465,-2.1206624941 H,0,2.0750026906,-0.0299040549,-2.6805816936 H,0,1.4158395043,-1.5926656815,-2.0756599801 C,0,-1.1992093173,0.2132954011,-0.6939120277 H,0,-2.1423421624,0.3616734735,-0.1486857581 C,0,-1.1257050652,0.4458412442,-2.0669198459 H,0,-2.0092354896,0.8021881974,-2.6213396254 C,0,-0.0846527532,-0.245566572,-2.8775893573 H,0,0.120883193,0.3319297982,-3.8197434829 H,0,-0.5130308747,-1.2356307748,-3.200267374 C,0,-0.1657075545,2.3727655043,-1.7942002651 C,0,1.0371960241,2.1497865048,-1.0928155864 H,0,-1.0923434139,2.7673570592,-1.3705847266 C,0,0.2023516187,2.667238764,-3.2058408694 H,0,1.2061498909,2.3419167296,-0.0305728419 C,0,2.1468729259,2.3067154634,-2.07205925 O,0,1.6044478129,2.6061993775,-3.3382176242 O,0,-0.4215665309,2.9379196391,-4.2193543889 O,0,3.3639088618,2.2359853006,-2.0121038138 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0994 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3945 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3962 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.6346 calculate D2E/DX2 analytically ! ! R5 R(1,19) 2.6447 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4896 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1698 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.4242 calculate D2E/DX2 analytically ! ! R10 R(3,20) 2.8273 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.5589 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.124 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.126 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.5219 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.8345 calculate D2E/DX2 analytically ! ! R16 R(6,20) 2.4156 calculate D2E/DX2 analytically ! ! R17 R(6,21) 2.7573 calculate D2E/DX2 analytically ! ! R18 R(6,23) 2.6912 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.0994 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.3945 calculate D2E/DX2 analytically ! ! R21 R(8,15) 2.6348 calculate D2E/DX2 analytically ! ! R22 R(8,17) 2.6443 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.1023 calculate D2E/DX2 analytically ! ! R24 R(10,12) 1.4896 calculate D2E/DX2 analytically ! ! R25 R(10,15) 2.17 calculate D2E/DX2 analytically ! ! R26 R(10,17) 2.4239 calculate D2E/DX2 analytically ! ! R27 R(10,18) 2.8276 calculate D2E/DX2 analytically ! ! R28 R(11,15) 2.5592 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.124 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.126 calculate D2E/DX2 analytically ! ! R31 R(12,15) 2.8348 calculate D2E/DX2 analytically ! ! R32 R(13,18) 2.416 calculate D2E/DX2 analytically ! ! R33 R(13,21) 2.7577 calculate D2E/DX2 analytically ! ! R34 R(13,22) 2.6917 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.4102 calculate D2E/DX2 analytically ! ! R36 R(15,17) 1.0926 calculate D2E/DX2 analytically ! ! R37 R(15,18) 1.4883 calculate D2E/DX2 analytically ! ! R38 R(16,19) 1.0926 calculate D2E/DX2 analytically ! ! R39 R(16,20) 1.4883 calculate D2E/DX2 analytically ! ! R40 R(18,21) 1.4097 calculate D2E/DX2 analytically ! ! R41 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! R42 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R43 R(20,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.727 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4263 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 115.6574 calculate D2E/DX2 analytically ! ! A4 A(2,1,19) 91.7914 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 118.107 calculate D2E/DX2 analytically ! ! A6 A(8,1,16) 90.1558 calculate D2E/DX2 analytically ! ! A7 A(8,1,19) 104.2106 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 120.4521 calculate D2E/DX2 analytically ! ! A9 A(1,3,5) 119.6884 calculate D2E/DX2 analytically ! ! A10 A(1,3,20) 123.5357 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 115.8847 calculate D2E/DX2 analytically ! ! A12 A(4,3,19) 81.1283 calculate D2E/DX2 analytically ! ! A13 A(4,3,20) 85.4043 calculate D2E/DX2 analytically ! ! A14 A(5,3,19) 126.2398 calculate D2E/DX2 analytically ! ! A15 A(5,3,20) 79.4601 calculate D2E/DX2 analytically ! ! A16 A(19,3,20) 49.9714 calculate D2E/DX2 analytically ! ! A17 A(3,5,6) 110.2298 calculate D2E/DX2 analytically ! ! A18 A(3,5,7) 107.3362 calculate D2E/DX2 analytically ! ! A19 A(3,5,12) 113.5043 calculate D2E/DX2 analytically ! ! A20 A(6,5,7) 106.3222 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 109.9941 calculate D2E/DX2 analytically ! ! A22 A(6,5,16) 81.4381 calculate D2E/DX2 analytically ! ! A23 A(7,5,12) 109.1643 calculate D2E/DX2 analytically ! ! A24 A(7,5,16) 155.598 calculate D2E/DX2 analytically ! ! A25 A(12,5,16) 88.8782 calculate D2E/DX2 analytically ! ! A26 A(5,6,20) 106.841 calculate D2E/DX2 analytically ! ! A27 A(5,6,21) 112.0778 calculate D2E/DX2 analytically ! ! A28 A(5,6,23) 125.793 calculate D2E/DX2 analytically ! ! A29 A(21,6,23) 48.3964 calculate D2E/DX2 analytically ! ! A30 A(1,8,9) 120.4263 calculate D2E/DX2 analytically ! ! A31 A(1,8,10) 118.1046 calculate D2E/DX2 analytically ! ! A32 A(1,8,15) 90.149 calculate D2E/DX2 analytically ! ! A33 A(1,8,17) 104.2064 calculate D2E/DX2 analytically ! ! A34 A(9,8,10) 120.7289 calculate D2E/DX2 analytically ! ! A35 A(9,8,15) 115.6559 calculate D2E/DX2 analytically ! ! A36 A(9,8,17) 91.789 calculate D2E/DX2 analytically ! ! A37 A(8,10,11) 120.4569 calculate D2E/DX2 analytically ! ! A38 A(8,10,12) 119.6866 calculate D2E/DX2 analytically ! ! A39 A(8,10,18) 123.5276 calculate D2E/DX2 analytically ! ! A40 A(11,10,12) 115.8811 calculate D2E/DX2 analytically ! ! A41 A(11,10,17) 81.1354 calculate D2E/DX2 analytically ! ! A42 A(11,10,18) 85.4058 calculate D2E/DX2 analytically ! ! A43 A(12,10,17) 126.246 calculate D2E/DX2 analytically ! ! A44 A(12,10,18) 79.4672 calculate D2E/DX2 analytically ! ! A45 A(17,10,18) 49.9716 calculate D2E/DX2 analytically ! ! A46 A(5,12,10) 113.5032 calculate D2E/DX2 analytically ! ! A47 A(5,12,13) 110.0 calculate D2E/DX2 analytically ! ! A48 A(5,12,14) 109.1612 calculate D2E/DX2 analytically ! ! A49 A(5,12,15) 88.8633 calculate D2E/DX2 analytically ! ! A50 A(10,12,13) 110.2112 calculate D2E/DX2 analytically ! ! A51 A(10,12,14) 107.3489 calculate D2E/DX2 analytically ! ! A52 A(13,12,14) 106.3271 calculate D2E/DX2 analytically ! ! A53 A(13,12,15) 81.4322 calculate D2E/DX2 analytically ! ! A54 A(14,12,15) 155.6147 calculate D2E/DX2 analytically ! ! A55 A(12,13,18) 106.8458 calculate D2E/DX2 analytically ! ! A56 A(12,13,21) 112.0689 calculate D2E/DX2 analytically ! ! A57 A(12,13,22) 125.8041 calculate D2E/DX2 analytically ! ! A58 A(21,13,22) 48.3871 calculate D2E/DX2 analytically ! ! A59 A(8,15,11) 49.4146 calculate D2E/DX2 analytically ! ! A60 A(8,15,12) 54.1116 calculate D2E/DX2 analytically ! ! A61 A(8,15,16) 89.8452 calculate D2E/DX2 analytically ! ! A62 A(8,15,18) 130.9409 calculate D2E/DX2 analytically ! ! A63 A(10,15,16) 107.4254 calculate D2E/DX2 analytically ! ! A64 A(11,15,12) 47.951 calculate D2E/DX2 analytically ! ! A65 A(11,15,16) 132.7017 calculate D2E/DX2 analytically ! ! A66 A(11,15,17) 74.6934 calculate D2E/DX2 analytically ! ! A67 A(11,15,18) 89.5998 calculate D2E/DX2 analytically ! ! A68 A(12,15,16) 91.1257 calculate D2E/DX2 analytically ! ! A69 A(12,15,17) 120.3973 calculate D2E/DX2 analytically ! ! A70 A(12,15,18) 79.2329 calculate D2E/DX2 analytically ! ! A71 A(16,15,17) 125.9938 calculate D2E/DX2 analytically ! ! A72 A(16,15,18) 106.9833 calculate D2E/DX2 analytically ! ! A73 A(17,15,18) 120.3998 calculate D2E/DX2 analytically ! ! A74 A(1,16,4) 49.4173 calculate D2E/DX2 analytically ! ! A75 A(1,16,5) 54.1165 calculate D2E/DX2 analytically ! ! A76 A(1,16,15) 89.85 calculate D2E/DX2 analytically ! ! A77 A(1,16,20) 130.9376 calculate D2E/DX2 analytically ! ! A78 A(3,16,15) 107.433 calculate D2E/DX2 analytically ! ! A79 A(4,16,5) 47.9568 calculate D2E/DX2 analytically ! ! A80 A(4,16,15) 132.7124 calculate D2E/DX2 analytically ! ! A81 A(4,16,19) 74.7115 calculate D2E/DX2 analytically ! ! A82 A(4,16,20) 89.5969 calculate D2E/DX2 analytically ! ! A83 A(5,16,15) 91.1327 calculate D2E/DX2 analytically ! ! A84 A(5,16,19) 120.4259 calculate D2E/DX2 analytically ! ! A85 A(5,16,20) 79.2245 calculate D2E/DX2 analytically ! ! A86 A(15,16,19) 125.9896 calculate D2E/DX2 analytically ! ! A87 A(15,16,20) 106.983 calculate D2E/DX2 analytically ! ! A88 A(19,16,20) 120.3875 calculate D2E/DX2 analytically ! ! A89 A(10,18,13) 47.7126 calculate D2E/DX2 analytically ! ! A90 A(10,18,21) 118.0967 calculate D2E/DX2 analytically ! ! A91 A(10,18,22) 105.5808 calculate D2E/DX2 analytically ! ! A92 A(13,18,15) 92.374 calculate D2E/DX2 analytically ! ! A93 A(15,18,21) 109.0558 calculate D2E/DX2 analytically ! ! A94 A(15,18,22) 134.8364 calculate D2E/DX2 analytically ! ! A95 A(21,18,22) 116.1077 calculate D2E/DX2 analytically ! ! A96 A(3,20,6) 47.7244 calculate D2E/DX2 analytically ! ! A97 A(3,20,21) 118.1056 calculate D2E/DX2 analytically ! ! A98 A(3,20,23) 105.5706 calculate D2E/DX2 analytically ! ! A99 A(6,20,16) 92.3826 calculate D2E/DX2 analytically ! ! A100 A(16,20,21) 109.0562 calculate D2E/DX2 analytically ! ! A101 A(16,20,23) 134.8322 calculate D2E/DX2 analytically ! ! A102 A(21,20,23) 116.1115 calculate D2E/DX2 analytically ! ! A103 A(6,21,13) 49.0824 calculate D2E/DX2 analytically ! ! A104 A(6,21,18) 100.8793 calculate D2E/DX2 analytically ! ! A105 A(13,21,20) 100.8732 calculate D2E/DX2 analytically ! ! A106 A(18,21,20) 107.9138 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.2612 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 155.393 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,20) -107.4114 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,4) 168.9275 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,5) -34.4183 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,20) 62.7773 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) 0.005 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,10) 170.2212 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,15) 120.2465 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,17) 100.7262 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,9) -170.2143 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,10) 0.0019 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,15) -49.9728 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,17) -69.4932 calculate D2E/DX2 analytically ! ! D15 D(16,1,8,9) -120.2429 calculate D2E/DX2 analytically ! ! D16 D(16,1,8,10) 49.9734 calculate D2E/DX2 analytically ! ! D17 D(16,1,8,15) -0.0014 calculate D2E/DX2 analytically ! ! D18 D(16,1,8,17) -19.5217 calculate D2E/DX2 analytically ! ! D19 D(19,1,8,9) -100.7219 calculate D2E/DX2 analytically ! ! D20 D(19,1,8,10) 69.4944 calculate D2E/DX2 analytically ! ! D21 D(19,1,8,15) 19.5196 calculate D2E/DX2 analytically ! ! D22 D(19,1,8,17) -0.0007 calculate D2E/DX2 analytically ! ! D23 D(2,1,16,4) 82.1705 calculate D2E/DX2 analytically ! ! D24 D(2,1,16,5) 144.2231 calculate D2E/DX2 analytically ! ! D25 D(2,1,16,15) -124.2702 calculate D2E/DX2 analytically ! ! D26 D(2,1,16,20) 123.1242 calculate D2E/DX2 analytically ! ! D27 D(8,1,16,4) -153.5567 calculate D2E/DX2 analytically ! ! D28 D(8,1,16,5) -91.5041 calculate D2E/DX2 analytically ! ! D29 D(8,1,16,15) 0.0026 calculate D2E/DX2 analytically ! ! D30 D(8,1,16,20) -112.603 calculate D2E/DX2 analytically ! ! D31 D(1,3,5,6) 156.8203 calculate D2E/DX2 analytically ! ! D32 D(1,3,5,7) -87.788 calculate D2E/DX2 analytically ! ! D33 D(1,3,5,12) 32.9274 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,6) -45.4954 calculate D2E/DX2 analytically ! ! D35 D(4,3,5,7) 69.8964 calculate D2E/DX2 analytically ! ! D36 D(4,3,5,12) -169.3882 calculate D2E/DX2 analytically ! ! D37 D(19,3,5,6) 52.7336 calculate D2E/DX2 analytically ! ! D38 D(19,3,5,7) 168.1253 calculate D2E/DX2 analytically ! ! D39 D(19,3,5,12) -71.1593 calculate D2E/DX2 analytically ! ! D40 D(20,3,5,6) 34.0841 calculate D2E/DX2 analytically ! ! D41 D(20,3,5,7) 149.4759 calculate D2E/DX2 analytically ! ! D42 D(20,3,5,12) -89.8088 calculate D2E/DX2 analytically ! ! D43 D(16,3,19,1) 110.5277 calculate D2E/DX2 analytically ! ! D44 D(1,3,20,6) -138.0655 calculate D2E/DX2 analytically ! ! D45 D(1,3,20,21) -80.4034 calculate D2E/DX2 analytically ! ! D46 D(1,3,20,23) 147.7772 calculate D2E/DX2 analytically ! ! D47 D(4,3,20,6) 98.1056 calculate D2E/DX2 analytically ! ! D48 D(4,3,20,21) 155.7677 calculate D2E/DX2 analytically ! ! D49 D(4,3,20,23) 23.9483 calculate D2E/DX2 analytically ! ! D50 D(5,3,20,6) -19.31 calculate D2E/DX2 analytically ! ! D51 D(5,3,20,21) 38.3521 calculate D2E/DX2 analytically ! ! D52 D(5,3,20,23) -93.4674 calculate D2E/DX2 analytically ! ! D53 D(19,3,20,6) -179.6264 calculate D2E/DX2 analytically ! ! D54 D(19,3,20,21) -121.9643 calculate D2E/DX2 analytically ! ! D55 D(19,3,20,23) 106.2163 calculate D2E/DX2 analytically ! ! D56 D(3,5,6,20) -42.3569 calculate D2E/DX2 analytically ! ! D57 D(3,5,6,21) -74.5336 calculate D2E/DX2 analytically ! ! D58 D(3,5,6,23) -20.7536 calculate D2E/DX2 analytically ! ! D59 D(7,5,6,20) -158.3857 calculate D2E/DX2 analytically ! ! D60 D(7,5,6,21) 169.4376 calculate D2E/DX2 analytically ! ! D61 D(7,5,6,23) -136.7824 calculate D2E/DX2 analytically ! ! D62 D(12,5,6,20) 83.544 calculate D2E/DX2 analytically ! ! D63 D(12,5,6,21) 51.3673 calculate D2E/DX2 analytically ! ! D64 D(12,5,6,23) 105.1473 calculate D2E/DX2 analytically ! ! D65 D(16,5,6,20) -2.1061 calculate D2E/DX2 analytically ! ! D66 D(16,5,6,21) -34.2828 calculate D2E/DX2 analytically ! ! D67 D(16,5,6,23) 19.4973 calculate D2E/DX2 analytically ! ! D68 D(3,5,12,10) 0.0116 calculate D2E/DX2 analytically ! ! D69 D(3,5,12,13) 124.0119 calculate D2E/DX2 analytically ! ! D70 D(3,5,12,14) -119.6811 calculate D2E/DX2 analytically ! ! D71 D(3,5,12,15) 43.5553 calculate D2E/DX2 analytically ! ! D72 D(6,5,12,10) -124.0095 calculate D2E/DX2 analytically ! ! D73 D(6,5,12,13) -0.0091 calculate D2E/DX2 analytically ! ! D74 D(6,5,12,14) 116.2978 calculate D2E/DX2 analytically ! ! D75 D(6,5,12,15) -80.4658 calculate D2E/DX2 analytically ! ! D76 D(7,5,12,10) 119.691 calculate D2E/DX2 analytically ! ! D77 D(7,5,12,13) -116.3086 calculate D2E/DX2 analytically ! ! D78 D(7,5,12,14) -0.0017 calculate D2E/DX2 analytically ! ! D79 D(7,5,12,15) 163.2348 calculate D2E/DX2 analytically ! ! D80 D(16,5,12,10) -43.5405 calculate D2E/DX2 analytically ! ! D81 D(16,5,12,13) 80.4599 calculate D2E/DX2 analytically ! ! D82 D(16,5,12,14) -163.2332 calculate D2E/DX2 analytically ! ! D83 D(16,5,12,15) 0.0033 calculate D2E/DX2 analytically ! ! D84 D(6,5,16,1) -160.598 calculate D2E/DX2 analytically ! ! D85 D(6,5,16,4) -95.9901 calculate D2E/DX2 analytically ! ! D86 D(6,5,16,15) 110.4068 calculate D2E/DX2 analytically ! ! D87 D(6,5,16,19) -115.7064 calculate D2E/DX2 analytically ! ! D88 D(6,5,16,20) 3.3316 calculate D2E/DX2 analytically ! ! D89 D(7,5,16,1) -49.7397 calculate D2E/DX2 analytically ! ! D90 D(7,5,16,4) 14.8683 calculate D2E/DX2 analytically ! ! D91 D(7,5,16,15) -138.7348 calculate D2E/DX2 analytically ! ! D92 D(7,5,16,19) -4.8481 calculate D2E/DX2 analytically ! ! D93 D(7,5,16,20) 114.19 calculate D2E/DX2 analytically ! ! D94 D(12,5,16,1) 88.9886 calculate D2E/DX2 analytically ! ! D95 D(12,5,16,4) 153.5966 calculate D2E/DX2 analytically ! ! D96 D(12,5,16,15) -0.0065 calculate D2E/DX2 analytically ! ! D97 D(12,5,16,19) 133.8802 calculate D2E/DX2 analytically ! ! D98 D(12,5,16,20) -107.0817 calculate D2E/DX2 analytically ! ! D99 D(5,6,20,3) 26.7536 calculate D2E/DX2 analytically ! ! D100 D(5,6,20,16) 3.9722 calculate D2E/DX2 analytically ! ! D101 D(5,6,21,13) -53.7912 calculate D2E/DX2 analytically ! ! D102 D(5,6,21,18) -18.6198 calculate D2E/DX2 analytically ! ! D103 D(23,6,21,13) -172.7304 calculate D2E/DX2 analytically ! ! D104 D(23,6,21,18) -137.5589 calculate D2E/DX2 analytically ! ! D105 D(1,8,10,11) -168.927 calculate D2E/DX2 analytically ! ! D106 D(1,8,10,12) 34.4216 calculate D2E/DX2 analytically ! ! D107 D(1,8,10,18) -62.7771 calculate D2E/DX2 analytically ! ! D108 D(9,8,10,11) 1.2584 calculate D2E/DX2 analytically ! ! D109 D(9,8,10,12) -155.3931 calculate D2E/DX2 analytically ! ! D110 D(9,8,10,18) 107.4083 calculate D2E/DX2 analytically ! ! D111 D(1,8,15,11) 153.5527 calculate D2E/DX2 analytically ! ! D112 D(1,8,15,12) 91.5042 calculate D2E/DX2 analytically ! ! D113 D(1,8,15,16) 0.0026 calculate D2E/DX2 analytically ! ! D114 D(1,8,15,18) 112.6053 calculate D2E/DX2 analytically ! ! D115 D(9,8,15,11) -82.1789 calculate D2E/DX2 analytically ! ! D116 D(9,8,15,12) -144.2274 calculate D2E/DX2 analytically ! ! D117 D(9,8,15,16) 124.271 calculate D2E/DX2 analytically ! ! D118 D(9,8,15,18) -123.1263 calculate D2E/DX2 analytically ! ! D119 D(8,10,12,5) -32.9455 calculate D2E/DX2 analytically ! ! D120 D(8,10,12,13) -156.831 calculate D2E/DX2 analytically ! ! D121 D(8,10,12,14) 87.7741 calculate D2E/DX2 analytically ! ! D122 D(11,10,12,5) 169.3709 calculate D2E/DX2 analytically ! ! D123 D(11,10,12,13) 45.4854 calculate D2E/DX2 analytically ! ! D124 D(11,10,12,14) -69.9095 calculate D2E/DX2 analytically ! ! D125 D(17,10,12,5) 71.1315 calculate D2E/DX2 analytically ! ! D126 D(17,10,12,13) -52.754 calculate D2E/DX2 analytically ! ! D127 D(17,10,12,14) -168.1488 calculate D2E/DX2 analytically ! ! D128 D(18,10,12,5) 89.785 calculate D2E/DX2 analytically ! ! D129 D(18,10,12,13) -34.1005 calculate D2E/DX2 analytically ! ! D130 D(18,10,12,14) -149.4954 calculate D2E/DX2 analytically ! ! D131 D(15,10,17,8) -110.5349 calculate D2E/DX2 analytically ! ! D132 D(8,10,18,13) 138.0781 calculate D2E/DX2 analytically ! ! D133 D(8,10,18,21) 80.4139 calculate D2E/DX2 analytically ! ! D134 D(8,10,18,22) -147.7697 calculate D2E/DX2 analytically ! ! D135 D(11,10,18,13) -98.0887 calculate D2E/DX2 analytically ! ! D136 D(11,10,18,21) -155.7529 calculate D2E/DX2 analytically ! ! D137 D(11,10,18,22) -23.9365 calculate D2E/DX2 analytically ! ! D138 D(12,10,18,13) 19.3215 calculate D2E/DX2 analytically ! ! D139 D(12,10,18,21) -38.3427 calculate D2E/DX2 analytically ! ! D140 D(12,10,18,22) 93.4737 calculate D2E/DX2 analytically ! ! D141 D(17,10,18,13) 179.6353 calculate D2E/DX2 analytically ! ! D142 D(17,10,18,21) 121.9711 calculate D2E/DX2 analytically ! ! D143 D(17,10,18,22) -106.2125 calculate D2E/DX2 analytically ! ! D144 D(5,12,13,18) -83.5117 calculate D2E/DX2 analytically ! ! D145 D(5,12,13,21) -51.3378 calculate D2E/DX2 analytically ! ! D146 D(5,12,13,22) -105.1007 calculate D2E/DX2 analytically ! ! D147 D(10,12,13,18) 42.3787 calculate D2E/DX2 analytically ! ! D148 D(10,12,13,21) 74.5526 calculate D2E/DX2 analytically ! ! D149 D(10,12,13,22) 20.7897 calculate D2E/DX2 analytically ! ! D150 D(14,12,13,18) 158.4157 calculate D2E/DX2 analytically ! ! D151 D(14,12,13,21) -169.4103 calculate D2E/DX2 analytically ! ! D152 D(14,12,13,22) 136.8267 calculate D2E/DX2 analytically ! ! D153 D(15,12,13,18) 2.1189 calculate D2E/DX2 analytically ! ! D154 D(15,12,13,21) 34.2929 calculate D2E/DX2 analytically ! ! D155 D(15,12,13,22) -19.47 calculate D2E/DX2 analytically ! ! D156 D(5,12,15,8) -89.0007 calculate D2E/DX2 analytically ! ! D157 D(5,12,15,11) -153.6102 calculate D2E/DX2 analytically ! ! D158 D(5,12,15,16) -0.0065 calculate D2E/DX2 analytically ! ! D159 D(5,12,15,17) -133.876 calculate D2E/DX2 analytically ! ! D160 D(5,12,15,18) 107.07 calculate D2E/DX2 analytically ! ! D161 D(13,12,15,8) 160.5769 calculate D2E/DX2 analytically ! ! D162 D(13,12,15,11) 95.9674 calculate D2E/DX2 analytically ! ! D163 D(13,12,15,16) -110.4289 calculate D2E/DX2 analytically ! ! D164 D(13,12,15,17) 115.7016 calculate D2E/DX2 analytically ! ! D165 D(13,12,15,18) -3.3524 calculate D2E/DX2 analytically ! ! D166 D(14,12,15,8) 49.7088 calculate D2E/DX2 analytically ! ! D167 D(14,12,15,11) -14.9007 calculate D2E/DX2 analytically ! ! D168 D(14,12,15,16) 138.703 calculate D2E/DX2 analytically ! ! D169 D(14,12,15,17) 4.8335 calculate D2E/DX2 analytically ! ! D170 D(14,12,15,18) -114.2205 calculate D2E/DX2 analytically ! ! D171 D(12,13,18,10) -26.7717 calculate D2E/DX2 analytically ! ! D172 D(12,13,18,15) -3.9968 calculate D2E/DX2 analytically ! ! D173 D(12,13,21,6) 53.7778 calculate D2E/DX2 analytically ! ! D174 D(12,13,21,20) 18.6004 calculate D2E/DX2 analytically ! ! D175 D(22,13,21,6) 172.7392 calculate D2E/DX2 analytically ! ! D176 D(22,13,21,20) 137.5617 calculate D2E/DX2 analytically ! ! D177 D(8,15,16,1) -0.0014 calculate D2E/DX2 analytically ! ! D178 D(8,15,16,3) 27.0619 calculate D2E/DX2 analytically ! ! D179 D(8,15,16,4) 27.4012 calculate D2E/DX2 analytically ! ! D180 D(8,15,16,5) 54.1032 calculate D2E/DX2 analytically ! ! D181 D(8,15,16,19) -75.7165 calculate D2E/DX2 analytically ! ! D182 D(8,15,16,20) 133.1805 calculate D2E/DX2 analytically ! ! D183 D(10,15,16,1) -27.0639 calculate D2E/DX2 analytically ! ! D184 D(10,15,16,3) -0.0007 calculate D2E/DX2 analytically ! ! D185 D(10,15,16,4) 0.3387 calculate D2E/DX2 analytically ! ! D186 D(10,15,16,5) 27.0407 calculate D2E/DX2 analytically ! ! D187 D(10,15,16,19) -102.779 calculate D2E/DX2 analytically ! ! D188 D(10,15,16,20) 106.118 calculate D2E/DX2 analytically ! ! D189 D(11,15,16,1) -27.4072 calculate D2E/DX2 analytically ! ! D190 D(11,15,16,3) -0.344 calculate D2E/DX2 analytically ! ! D191 D(11,15,16,4) -0.0046 calculate D2E/DX2 analytically ! ! D192 D(11,15,16,5) 26.6974 calculate D2E/DX2 analytically ! ! D193 D(11,15,16,19) -103.1223 calculate D2E/DX2 analytically ! ! D194 D(11,15,16,20) 105.7747 calculate D2E/DX2 analytically ! ! D195 D(12,15,16,1) -54.1011 calculate D2E/DX2 analytically ! ! D196 D(12,15,16,3) -27.0379 calculate D2E/DX2 analytically ! ! D197 D(12,15,16,4) -26.6985 calculate D2E/DX2 analytically ! ! D198 D(12,15,16,5) 0.0035 calculate D2E/DX2 analytically ! ! D199 D(12,15,16,19) -129.8162 calculate D2E/DX2 analytically ! ! D200 D(12,15,16,20) 79.0808 calculate D2E/DX2 analytically ! ! D201 D(17,15,16,1) 75.6748 calculate D2E/DX2 analytically ! ! D202 D(17,15,16,3) 102.738 calculate D2E/DX2 analytically ! ! D203 D(17,15,16,4) 103.0774 calculate D2E/DX2 analytically ! ! D204 D(17,15,16,5) 129.7794 calculate D2E/DX2 analytically ! ! D205 D(17,15,16,19) -0.0403 calculate D2E/DX2 analytically ! ! D206 D(17,15,16,20) -151.1433 calculate D2E/DX2 analytically ! ! D207 D(18,15,16,1) -133.1849 calculate D2E/DX2 analytically ! ! D208 D(18,15,16,3) -106.1217 calculate D2E/DX2 analytically ! ! D209 D(18,15,16,4) -105.7823 calculate D2E/DX2 analytically ! ! D210 D(18,15,16,5) -79.0803 calculate D2E/DX2 analytically ! ! D211 D(18,15,16,19) 151.1 calculate D2E/DX2 analytically ! ! D212 D(18,15,16,20) -0.003 calculate D2E/DX2 analytically ! ! D213 D(8,15,18,13) -15.7284 calculate D2E/DX2 analytically ! ! D214 D(8,15,18,21) -104.5967 calculate D2E/DX2 analytically ! ! D215 D(8,15,18,22) 75.5117 calculate D2E/DX2 analytically ! ! D216 D(11,15,18,13) -45.5778 calculate D2E/DX2 analytically ! ! D217 D(11,15,18,21) -134.446 calculate D2E/DX2 analytically ! ! D218 D(11,15,18,22) 45.6624 calculate D2E/DX2 analytically ! ! D219 D(12,15,18,13) 1.5429 calculate D2E/DX2 analytically ! ! D220 D(12,15,18,21) -87.3254 calculate D2E/DX2 analytically ! ! D221 D(12,15,18,22) 92.783 calculate D2E/DX2 analytically ! ! D222 D(16,15,18,13) 89.4128 calculate D2E/DX2 analytically ! ! D223 D(16,15,18,21) 0.5445 calculate D2E/DX2 analytically ! ! D224 D(16,15,18,22) -179.347 calculate D2E/DX2 analytically ! ! D225 D(17,15,18,13) -117.5084 calculate D2E/DX2 analytically ! ! D226 D(17,15,18,21) 153.6233 calculate D2E/DX2 analytically ! ! D227 D(17,15,18,22) -26.2682 calculate D2E/DX2 analytically ! ! D228 D(1,16,20,6) 15.7375 calculate D2E/DX2 analytically ! ! D229 D(1,16,20,21) 104.6066 calculate D2E/DX2 analytically ! ! D230 D(1,16,20,23) -75.4995 calculate D2E/DX2 analytically ! ! D231 D(4,16,20,6) 45.5924 calculate D2E/DX2 analytically ! ! D232 D(4,16,20,21) 134.4615 calculate D2E/DX2 analytically ! ! D233 D(4,16,20,23) -45.6446 calculate D2E/DX2 analytically ! ! D234 D(5,16,20,6) -1.5336 calculate D2E/DX2 analytically ! ! D235 D(5,16,20,21) 87.3355 calculate D2E/DX2 analytically ! ! D236 D(5,16,20,23) -92.7706 calculate D2E/DX2 analytically ! ! D237 D(15,16,20,6) -89.4084 calculate D2E/DX2 analytically ! ! D238 D(15,16,20,21) -0.5394 calculate D2E/DX2 analytically ! ! D239 D(15,16,20,23) 179.3546 calculate D2E/DX2 analytically ! ! D240 D(19,16,20,6) 117.545 calculate D2E/DX2 analytically ! ! D241 D(19,16,20,21) -153.586 calculate D2E/DX2 analytically ! ! D242 D(19,16,20,23) 26.3079 calculate D2E/DX2 analytically ! ! D243 D(10,18,21,6) 8.9023 calculate D2E/DX2 analytically ! ! D244 D(10,18,21,20) -54.0469 calculate D2E/DX2 analytically ! ! D245 D(15,18,21,6) 62.0674 calculate D2E/DX2 analytically ! ! D246 D(15,18,21,20) -0.8819 calculate D2E/DX2 analytically ! ! D247 D(22,18,21,6) -118.0183 calculate D2E/DX2 analytically ! ! D248 D(22,18,21,20) 179.0325 calculate D2E/DX2 analytically ! ! D249 D(3,20,21,13) -8.9043 calculate D2E/DX2 analytically ! ! D250 D(3,20,21,18) 54.0458 calculate D2E/DX2 analytically ! ! D251 D(16,20,21,13) -62.0701 calculate D2E/DX2 analytically ! ! D252 D(16,20,21,18) 0.88 calculate D2E/DX2 analytically ! ! D253 D(23,20,21,13) 118.0137 calculate D2E/DX2 analytically ! ! D254 D(23,20,21,18) -179.0363 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 -0.008229 -0.007317 0.000491 2 1 0 -0.001451 -0.034980 1.099569 3 6 0 1.186062 0.017654 -0.719001 4 1 0 2.154784 0.030870 -0.193295 5 6 0 1.213633 -0.485883 -2.120662 6 1 0 2.075003 -0.029904 -2.680582 7 1 0 1.415840 -1.592666 -2.075660 8 6 0 -1.199209 0.213295 -0.693912 9 1 0 -2.142342 0.361673 -0.148686 10 6 0 -1.125705 0.445841 -2.066920 11 1 0 -2.009235 0.802188 -2.621340 12 6 0 -0.084653 -0.245567 -2.877589 13 1 0 0.120883 0.331930 -3.819743 14 1 0 -0.513031 -1.235631 -3.200267 15 6 0 -0.165708 2.372766 -1.794200 16 6 0 1.037196 2.149787 -1.092816 17 1 0 -1.092343 2.767357 -1.370585 18 6 0 0.202352 2.667239 -3.205841 19 1 0 1.206150 2.341917 -0.030573 20 6 0 2.146873 2.306715 -2.072059 21 8 0 1.604448 2.606199 -3.338218 22 8 0 -0.421567 2.937920 -4.219354 23 8 0 3.363909 2.235985 -2.012104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099447 0.000000 3 C 1.394497 2.172591 0.000000 4 H 2.172012 2.514992 1.102253 0.000000 5 C 2.494246 3.471258 1.489619 2.206251 0.000000 6 H 3.395366 4.312913 2.154130 2.489307 1.124004 7 H 2.975181 3.810141 2.118125 2.593299 1.126003 8 C 1.396173 2.170907 2.393413 3.396052 2.888992 9 H 2.170910 2.509759 3.394390 4.310071 3.983668 10 C 2.393385 3.394376 2.710073 3.800563 2.518630 11 H 3.396075 4.310128 3.800567 4.881535 3.506663 12 C 2.888936 3.983598 2.518632 3.506697 1.521918 13 H 3.837440 4.934493 3.293627 4.168755 2.179402 14 H 3.465319 4.493536 3.257963 4.214634 2.170031 15 C 2.985047 3.768039 2.920597 3.664976 3.190772 16 C 2.634640 3.264742 2.169767 2.558896 2.834493 17 H 3.279324 3.891632 3.629953 4.406610 4.057550 18 C 4.180688 5.087246 3.764619 4.453972 3.484605 19 H 2.644726 2.895714 2.424156 2.503462 3.516387 20 C 3.780830 4.489773 2.827318 2.951151 2.944810 21 O 4.536316 5.408205 3.706199 4.101918 3.346065 22 O 5.162592 6.107829 4.833725 5.594432 4.335990 23 O 4.522638 5.115216 3.366916 3.103640 3.470452 6 7 8 9 10 6 H 0.000000 7 H 1.800736 0.000000 8 C 3.837508 3.465430 0.000000 9 H 4.934554 4.493699 1.099449 0.000000 10 C 3.293546 3.258072 1.394500 2.172615 0.000000 11 H 4.168560 4.214763 2.172076 2.515112 1.102266 12 C 2.179320 2.170079 2.494241 3.471274 1.489637 13 H 2.290676 2.902207 3.395223 4.312741 2.153915 14 H 2.902028 2.261141 2.975239 3.810274 2.118300 15 C 3.402833 4.278452 2.634781 3.264857 2.170025 16 C 2.889480 3.887840 2.985068 3.768049 2.920693 17 H 4.424121 5.079164 2.644341 2.895315 2.423929 18 C 3.325252 4.571285 3.781005 4.489924 2.827628 19 H 3.661009 4.439289 3.279756 3.892006 3.630339 20 C 2.415627 3.967316 4.180665 5.087231 3.764657 21 O 2.757344 4.388632 4.536390 5.408276 3.706357 22 O 4.172368 5.338323 4.522947 5.115511 3.367379 23 O 2.691170 4.296229 5.162456 6.107714 4.833658 11 12 13 14 15 11 H 0.000000 12 C 2.206235 0.000000 13 H 2.488920 1.124011 0.000000 14 H 2.593548 1.125991 1.800790 0.000000 15 C 2.559193 2.834778 2.889631 3.888211 0.000000 16 C 3.665126 3.190874 3.402994 4.278505 1.410190 17 H 2.503391 3.516278 3.660820 4.439285 1.092615 18 C 2.951470 2.945260 2.416026 3.967895 1.488258 19 H 4.406988 4.057924 4.424440 5.079507 2.234575 20 C 4.454049 3.484642 3.325479 4.571232 2.330150 21 O 4.102082 3.346313 2.757741 4.388896 2.360494 22 O 3.104141 3.471085 2.691677 4.297142 2.503245 23 O 5.594428 4.335867 4.172554 5.338025 3.538980 16 17 18 19 20 16 C 0.000000 17 H 2.234611 0.000000 18 C 2.330150 2.248205 0.000000 19 H 1.092620 2.694384 3.346008 0.000000 20 C 1.488263 3.346159 2.279605 2.248080 0.000000 21 O 2.360491 3.342190 1.409654 3.342005 1.409636 22 O 3.538981 2.931641 1.220554 4.533274 3.406784 23 O 2.503221 4.533441 3.406821 2.931486 1.220563 21 22 23 21 O 0.000000 22 O 2.234094 0.000000 23 O 2.234131 4.437848 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 -2.306143 0.697972 -0.663333 2 1 0 -2.912972 1.254721 -1.391736 3 6 0 -1.369669 1.354986 0.134146 4 1 0 -1.210637 2.440701 0.029773 5 6 0 -0.965601 0.761031 1.439103 6 1 0 0.045556 1.145272 1.744561 7 1 0 -1.692448 1.130871 2.215501 8 6 0 -2.306181 -0.698202 -0.663220 9 1 0 -2.912978 -1.255038 -1.391586 10 6 0 -1.369747 -1.355088 0.134416 11 1 0 -1.210664 -2.440834 0.030315 12 6 0 -0.965788 -0.760887 1.439316 13 1 0 0.045291 -1.145404 1.744711 14 1 0 -1.692710 -1.130270 2.215845 15 6 0 0.292050 -0.705161 -1.100507 16 6 0 0.291959 0.705029 -1.100535 17 1 0 -0.065739 -1.347327 -1.908849 18 6 0 1.424876 -1.139782 -0.238694 19 1 0 -0.065365 1.347056 -1.909200 20 6 0 1.424689 1.139823 -0.238674 21 8 0 2.077173 0.000080 0.273502 22 8 0 1.884772 -2.218843 0.098758 23 8 0 1.884305 2.219004 0.098809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199748 0.8812911 0.6757526 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5967940792 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504186034364E-01 A.U. after 2 cycles Convg = 0.6917D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.56D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.46D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.63D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.78D-08 Max=5.32D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.42D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.68D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55559 -1.45683 -1.44455 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19031 -1.18107 -0.97162 -0.89234 -0.86953 Alpha occ. eigenvalues -- -0.83226 -0.81026 -0.67971 -0.66428 -0.65440 Alpha occ. eigenvalues -- -0.64678 -0.63204 -0.59053 -0.58332 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54277 -0.52977 -0.52330 Alpha occ. eigenvalues -- -0.48029 -0.46970 -0.45531 -0.45530 -0.44551 Alpha occ. eigenvalues -- -0.43243 -0.42543 -0.36670 -0.34280 Alpha virt. eigenvalues -- -0.04039 -0.02013 0.03385 0.05259 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09315 0.10607 0.11565 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12756 0.13244 0.13831 0.14313 Alpha virt. eigenvalues -- 0.14674 0.14738 0.15450 0.15535 0.15766 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17565 0.18171 0.19088 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148898 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859956 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080521 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151589 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892473 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.896991 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.148924 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859953 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080538 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861892 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151580 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892494 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.896976 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205369 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205279 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829409 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677321 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829432 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677339 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264484 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263338 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263351 Mulliken atomic charges: 1 1 C -0.148898 2 H 0.140044 3 C -0.080521 4 H 0.138110 5 C -0.151589 6 H 0.107527 7 H 0.103009 8 C -0.148924 9 H 0.140047 10 C -0.080538 11 H 0.138108 12 C -0.151580 13 H 0.107506 14 H 0.103024 15 C -0.205369 16 C -0.205279 17 H 0.170591 18 C 0.322679 19 H 0.170568 20 C 0.322661 21 O -0.264484 22 O -0.263338 23 O -0.263351 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008854 3 C 0.057589 5 C 0.058948 8 C -0.008878 10 C 0.057569 12 C 0.058950 15 C -0.034779 16 C -0.034711 18 C 0.322679 20 C 0.322661 21 O -0.264484 22 O -0.263338 23 O -0.263351 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157112 2 H 0.140591 3 C -0.118373 4 H 0.098241 5 C -0.063566 6 H 0.057150 7 H 0.058324 8 C -0.157255 9 H 0.140595 10 C -0.118139 11 H 0.098206 12 C -0.063570 13 H 0.057124 14 H 0.058337 15 C -0.136823 16 C -0.136406 17 H 0.094497 18 C 1.154900 19 H 0.094438 20 C 1.154698 21 O -0.819651 22 O -0.718138 23 O -0.718086 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016521 2 H 0.000000 3 C -0.020133 4 H 0.000000 5 C 0.051909 6 H 0.000000 7 H 0.000000 8 C -0.016660 9 H 0.000000 10 C -0.019933 11 H 0.000000 12 C 0.051891 13 H 0.000000 14 H 0.000000 15 C -0.042327 16 C -0.041968 17 H 0.000000 18 C 1.154900 19 H 0.000000 20 C 1.154698 21 O -0.819651 22 O -0.718138 23 O -0.718086 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2685 Y= -0.0002 Z= -1.7816 Tot= 5.5615 N-N= 4.705967940792D+02 E-N=-8.433426320793D+02 KE=-4.715166602304D+01 Exact polarizability: 112.785 -0.005 122.693 7.008 -0.002 70.293 Approx polarizability: 87.614 -0.008 117.813 8.031 -0.002 51.708 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 --- -812.9528 -7.5932 -4.5636 -2.9130 -0.0049 0.0951 Low frequencies --- 0.4772 60.0871 123.9939 ****** 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 -- -812.9528 60.0690 123.9935 Red. masses -- 7.0492 4.4795 7.1682 Frc consts -- 2.7449 0.0095 0.0649 IR Inten -- 96.0791 0.5563 0.0396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 2 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 3 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 4 1 0.03 -0.02 -0.05 -0.16 0.04 -0.21 0.30 0.04 -0.05 5 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 6 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 7 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 8 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 9 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 10 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 11 1 0.03 0.02 -0.05 0.16 0.04 0.21 -0.30 0.04 0.05 12 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 13 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 14 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 15 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 16 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 20 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 21 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.4358 167.7087 218.5453 Red. masses -- 8.3643 14.4000 4.4328 Frc consts -- 0.0958 0.2386 0.1247 IR Inten -- 4.1596 0.3671 0.2153 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 2 1 0.04 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 4 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 5 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 6 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 7 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.19 -0.11 8 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 9 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 10 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 11 1 0.18 0.01 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 13 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 14 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.19 0.11 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 17 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 19 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 21 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 23 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.8248 257.2919 359.4339 Red. masses -- 3.8325 1.9134 2.9966 Frc consts -- 0.1245 0.0746 0.2281 IR Inten -- 3.3589 0.1287 2.7780 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 2 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 3 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 4 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 5 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 6 1 -0.15 -0.01 0.26 0.27 -0.11 -0.29 -0.20 0.00 0.24 7 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 8 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 9 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 10 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 11 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 12 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 13 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 14 1 -0.23 -0.01 0.05 -0.40 0.21 -0.14 -0.33 -0.01 -0.12 15 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 16 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 17 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 18 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.05 19 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 20 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.05 21 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 22 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 23 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6567 446.4158 500.4649 Red. masses -- 11.0778 7.0229 2.1267 Frc consts -- 0.9961 0.8246 0.3138 IR Inten -- 19.5974 0.0327 0.0495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 0.04 0.00 -0.07 -0.13 0.02 0.13 2 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 -0.42 0.06 0.40 3 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 0.08 -0.03 -0.07 4 1 0.11 -0.03 -0.10 -0.01 -0.01 0.05 0.10 -0.03 -0.08 5 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 -0.02 6 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 -0.08 0.04 0.11 7 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 -0.17 -0.01 -0.16 8 6 -0.06 0.00 0.06 -0.04 0.00 0.07 0.13 0.02 -0.13 9 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 0.42 0.06 -0.40 10 6 0.04 0.01 -0.05 0.10 0.01 -0.05 -0.08 -0.03 0.07 11 1 0.11 0.03 -0.10 0.02 -0.01 -0.05 -0.10 -0.03 0.08 12 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 0.02 13 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 0.08 0.04 -0.11 14 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 0.17 -0.01 0.16 15 6 0.16 0.02 0.11 -0.21 -0.02 0.29 0.00 -0.01 0.04 16 6 0.16 -0.02 0.11 0.21 -0.02 -0.29 0.00 -0.01 -0.04 17 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 -0.02 -0.07 0.09 18 6 0.13 0.01 0.12 -0.14 0.07 0.26 -0.01 0.02 0.04 19 1 0.20 0.02 0.12 0.10 -0.17 -0.34 0.02 -0.07 -0.09 20 6 0.13 -0.01 0.12 0.13 0.07 -0.26 0.01 0.02 -0.04 21 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 22 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 -0.02 -0.01 -0.03 23 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 0.02 -0.01 0.03 13 14 15 A A A Frequencies -- 554.9243 581.9653 601.6804 Red. masses -- 6.2293 5.5733 5.5654 Frc consts -- 1.1302 1.1121 1.1871 IR Inten -- 17.4327 0.4665 1.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 2 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 3 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 4 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 5 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 6 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 7 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 8 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 9 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 10 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.03 -0.31 -0.04 11 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 12 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 13 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 14 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 15 6 0.19 -0.14 0.01 -0.06 0.01 0.02 -0.04 0.01 0.04 16 6 -0.19 -0.14 -0.01 0.05 0.01 -0.02 -0.04 -0.01 0.04 17 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 18 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 19 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 20 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 21 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 22 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 23 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.3169 697.9976 734.2384 Red. masses -- 6.7795 12.1782 6.0554 Frc consts -- 1.8163 3.4958 1.9234 IR Inten -- 9.2769 0.8600 4.8153 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 2 1 -0.07 -0.07 0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 3 6 -0.02 0.13 0.02 0.01 0.01 0.00 0.04 0.00 -0.02 4 1 -0.23 0.17 0.13 0.01 0.01 0.01 -0.12 0.04 0.10 5 6 -0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 6 1 0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 7 1 0.05 0.02 0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 8 6 0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 9 1 -0.07 0.07 0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 10 6 -0.02 -0.13 0.02 0.01 -0.01 0.00 -0.04 0.00 0.02 11 1 -0.23 -0.17 0.13 0.01 -0.01 0.01 0.12 0.04 -0.10 12 6 -0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 13 1 0.02 0.09 -0.14 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 15 6 -0.05 -0.03 0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 16 6 -0.05 0.03 0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 17 1 -0.29 0.08 0.12 0.02 -0.25 0.13 0.42 0.22 -0.16 18 6 0.27 -0.03 -0.32 0.05 0.39 -0.04 -0.09 -0.06 0.30 19 1 -0.29 -0.08 0.12 0.02 0.25 0.13 -0.42 0.22 0.16 20 6 0.27 0.03 -0.33 0.05 -0.39 -0.04 0.09 -0.06 -0.30 21 8 -0.12 0.00 0.16 0.31 0.00 0.27 0.00 -0.03 0.00 22 8 -0.05 -0.05 0.08 -0.13 0.38 -0.07 0.09 -0.11 -0.02 23 8 -0.05 0.05 0.08 -0.13 -0.38 -0.07 -0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.6294 802.5345 819.6600 Red. masses -- 5.8271 1.1465 1.2141 Frc consts -- 2.0442 0.4351 0.4806 IR Inten -- 7.5906 72.0807 0.3508 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 2 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 3 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 4 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 5 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 6 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 7 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 8 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 9 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 10 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 11 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 12 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 13 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 14 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 15 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 17 1 -0.23 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 18 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 19 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.15 20 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.7826 891.8381 971.1167 Red. masses -- 1.5104 1.1528 1.4847 Frc consts -- 0.6857 0.5402 0.8250 IR Inten -- 1.2861 13.5308 1.0498 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 2 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 3 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 4 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 5 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 6 1 -0.03 -0.03 0.11 -0.03 0.08 0.07 -0.02 -0.02 0.05 7 1 -0.14 -0.03 -0.19 -0.06 -0.08 -0.02 -0.11 0.00 -0.19 8 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 9 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 10 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 11 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 12 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 13 1 0.03 -0.03 -0.11 -0.03 -0.08 0.07 0.02 -0.02 -0.05 14 1 0.14 -0.03 0.19 -0.06 0.08 -0.02 0.11 0.00 0.19 15 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 16 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 18 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 19 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 20 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.8128 984.7355 996.9619 Red. masses -- 1.3211 1.4578 2.0558 Frc consts -- 0.7427 0.8329 1.2039 IR Inten -- 0.0523 2.7423 0.1093 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 2 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 3 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 4 1 0.37 -0.06 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.29 5 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 6 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 7 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 8 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 9 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 10 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 11 1 0.37 0.06 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.29 12 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 13 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 14 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 15 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 16 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 17 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.28 -0.11 0.22 18 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 19 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.28 -0.11 -0.22 20 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 21 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.0578 1064.2726 1068.9057 Red. masses -- 1.6390 2.0713 2.1203 Frc consts -- 1.0831 1.3823 1.4273 IR Inten -- 0.0527 1.9010 19.1133 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 2 1 0.13 0.15 0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 3 6 0.06 -0.03 -0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 4 1 -0.17 0.03 0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 5 6 -0.13 0.00 -0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 6 1 -0.01 0.11 -0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 7 1 0.21 0.05 0.24 0.04 0.18 0.08 0.03 0.04 0.02 8 6 -0.02 0.00 -0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 9 1 -0.13 0.15 -0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 10 6 -0.06 -0.03 0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 11 1 0.17 0.03 -0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 12 6 0.13 0.00 0.02 0.03 -0.14 0.12 0.03 0.00 0.02 13 1 0.01 0.11 0.45 0.01 -0.18 0.08 0.01 0.07 0.14 14 1 -0.21 0.04 -0.24 0.04 -0.18 0.08 -0.03 0.04 -0.02 15 6 0.00 0.00 0.04 -0.01 -0.01 -0.04 -0.08 -0.03 -0.08 16 6 0.00 0.00 -0.04 -0.01 0.01 -0.04 0.08 -0.03 0.08 17 1 0.22 -0.03 -0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 18 6 0.00 0.00 -0.03 0.00 -0.01 0.01 0.03 -0.03 0.05 19 1 -0.23 -0.03 0.04 -0.12 0.17 0.15 0.46 0.38 0.23 20 6 0.00 0.00 0.03 0.00 0.01 0.01 -0.03 -0.03 -0.05 21 8 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 22 8 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1096.0805 1099.4599 1101.8838 Red. masses -- 1.1756 5.0893 1.6982 Frc consts -- 0.8321 3.6247 1.2148 IR Inten -- 3.2146 2.8747 9.4699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 2 1 0.01 -0.01 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 3 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 4 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 5 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 6 1 0.02 -0.03 0.03 0.01 0.00 0.01 0.07 -0.26 0.12 7 1 0.00 0.11 -0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 8 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 9 1 0.01 0.00 -0.01 0.01 0.03 -0.02 0.15 -0.36 0.20 10 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 11 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 12 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 13 1 0.02 0.03 0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 14 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 15 6 0.05 0.03 0.03 0.23 0.01 0.19 -0.04 -0.02 0.01 16 6 0.05 -0.03 0.03 0.23 -0.01 0.19 0.04 -0.02 -0.01 17 1 -0.32 0.56 -0.22 0.36 -0.23 0.33 0.11 0.09 -0.14 18 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 19 1 -0.32 -0.56 -0.22 0.36 0.23 0.33 -0.11 0.09 0.14 20 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 21 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 22 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 23 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6956 1167.3922 1182.4249 Red. masses -- 1.1582 1.1565 1.2211 Frc consts -- 0.9193 0.9286 1.0059 IR Inten -- 1.3339 3.2291 0.6601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 2 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 3 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 4 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 5 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 6 1 0.09 -0.35 0.29 0.07 -0.41 0.08 -0.02 0.08 0.01 7 1 -0.09 0.39 -0.29 -0.01 0.51 -0.17 0.05 -0.10 0.11 8 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 9 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 10 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 11 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 12 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 13 1 0.09 0.35 0.29 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 14 1 -0.09 -0.39 -0.29 0.01 0.51 0.17 0.05 0.10 0.11 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 18 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 20 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6722 1203.3244 1208.2421 Red. masses -- 1.4854 1.5105 2.0119 Frc consts -- 1.2574 1.2887 1.7305 IR Inten -- 93.2692 0.8836 161.5589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 2 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 3 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 4 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 5 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 6 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 7 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 8 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 9 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 10 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 11 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.25 -0.02 0.42 12 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 13 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 14 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 15 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 16 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 17 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 18 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 19 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 20 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 21 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7918 1303.9459 1335.8411 Red. masses -- 1.1066 2.6317 1.3206 Frc consts -- 1.0070 2.6364 1.3885 IR Inten -- 3.1822 0.0570 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 2 1 0.03 0.04 0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 3 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 4 1 0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 0.02 0.31 5 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 6 1 -0.06 0.40 -0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 7 1 -0.07 0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 0.12 8 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.06 0.02 9 1 0.03 -0.04 0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 10 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 11 1 0.12 0.01 0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 13 1 -0.06 -0.40 -0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 14 1 -0.07 -0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 15 6 -0.01 0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 16 6 -0.01 -0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 17 1 0.05 0.00 -0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 18 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 19 1 0.05 0.00 -0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 20 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4733 1401.3526 1409.7387 Red. masses -- 8.1438 1.1167 3.5093 Frc consts -- 9.2903 1.2920 4.1092 IR Inten -- 220.7914 5.3944 1.5075 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 2 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 3 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 4 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 5 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 6 1 -0.06 0.04 0.13 -0.23 0.24 0.39 0.05 -0.27 0.27 7 1 0.10 0.08 0.05 0.35 0.25 0.19 0.07 -0.19 0.19 8 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 9 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 10 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 11 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 12 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 13 1 -0.06 -0.04 0.13 0.23 0.24 -0.40 0.05 0.27 0.27 14 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.07 0.19 0.19 15 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 18 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 20 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.0782 1442.5250 1470.7616 Red. masses -- 1.1215 2.2907 6.0565 Frc consts -- 1.3231 2.8084 7.7189 IR Inten -- 3.2209 2.8837 95.2587 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 0.07 0.15 0.06 2 1 0.01 0.00 0.01 0.11 0.24 0.07 0.00 0.06 0.06 3 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 -0.02 -0.06 -0.18 4 1 0.00 -0.01 -0.01 0.05 0.07 0.02 -0.13 -0.01 0.11 5 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 0.00 0.06 6 1 -0.23 0.24 0.40 0.02 0.33 -0.32 0.02 -0.11 0.08 7 1 0.35 0.25 0.19 -0.15 0.28 -0.23 0.04 -0.19 0.16 8 6 0.01 0.01 0.01 0.03 -0.05 0.02 0.07 -0.15 0.06 9 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.00 -0.06 0.06 10 6 0.00 0.01 0.00 0.02 0.08 0.08 -0.02 0.06 -0.18 11 1 0.00 0.01 -0.01 -0.05 0.07 -0.03 -0.13 0.01 0.11 12 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.00 0.06 13 1 -0.23 -0.23 0.40 -0.02 0.33 0.32 0.03 0.11 0.08 14 1 0.35 -0.25 0.19 0.15 0.28 0.23 0.04 0.19 0.16 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 17 1 0.02 -0.01 0.01 0.02 0.00 -0.01 0.37 0.07 0.07 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 19 1 0.02 0.01 0.01 -0.02 0.00 0.01 0.37 -0.07 0.07 20 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 21 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.9585 1666.4702 1691.5428 Red. masses -- 4.5936 9.5879 8.3967 Frc consts -- 6.4601 15.6881 14.1555 IR Inten -- 1.8444 14.4188 17.1217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 -0.08 0.14 0.44 0.11 0.25 0.19 0.23 2 1 -0.26 -0.15 -0.23 -0.08 0.02 -0.01 -0.02 -0.31 0.03 3 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 -0.26 -0.13 -0.31 4 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 5 6 -0.03 0.03 -0.08 0.00 0.02 0.02 0.03 -0.01 0.08 6 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 7 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 8 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 9 1 -0.26 0.15 -0.23 -0.08 -0.02 -0.01 0.02 -0.31 -0.03 10 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 0.26 -0.13 0.31 11 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 12 6 -0.03 -0.03 -0.08 0.00 -0.02 0.02 -0.03 -0.01 -0.08 13 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 14 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 15 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 16 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 17 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 19 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 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 8 0.00 0.00 0.00 -0.01 0.01 -0.01 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 52 53 54 A A A Frequencies -- 2098.4726 2175.8682 2981.5590 Red. masses -- 13.1566 12.8712 1.0870 Frc consts -- 34.1350 35.9032 5.6934 IR Inten -- 632.2825 202.2625 0.0401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 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 -0.01 0.00 0.00 0.00 4 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 6 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 7 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.33 -0.18 -0.38 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 14 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.33 -0.18 0.38 15 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 17 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 19 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 20 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 0.13 -0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 0.13 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3004.2779 3072.3478 3073.5902 Red. masses -- 1.0940 1.0478 1.0516 Frc consts -- 5.8179 5.8272 5.8532 IR Inten -- 17.2058 11.7463 4.7306 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 1 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 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 6 1 -0.39 -0.16 -0.14 0.50 0.18 0.13 0.50 0.18 0.13 7 1 -0.34 0.19 0.39 -0.30 0.13 0.30 -0.31 0.14 0.31 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 13 1 -0.39 0.16 -0.14 0.50 -0.18 0.13 -0.49 0.17 -0.13 14 1 -0.34 -0.19 0.39 -0.30 -0.14 0.30 0.31 0.14 -0.31 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1604 3166.3379 3186.9907 Red. masses -- 1.0789 1.0781 1.0773 Frc consts -- 6.3683 6.3681 6.4469 IR Inten -- 57.7575 4.6659 32.3651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.03 -0.04 2 1 0.06 -0.05 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 4 1 0.10 0.66 -0.06 0.11 0.71 -0.07 -0.02 -0.10 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 9 1 -0.06 -0.06 -0.07 0.08 0.07 0.09 -0.39 -0.35 -0.46 10 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 11 1 -0.11 0.71 0.07 0.10 -0.65 -0.06 0.02 -0.10 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3197.1985 3224.2337 3230.3284 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5425 6.6185 6.6836 IR Inten -- 59.1139 46.2745 82.8892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.14 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 16 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 17 1 -0.01 -0.02 -0.02 0.24 0.41 0.52 0.23 0.42 0.52 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 -0.02 -0.24 0.42 -0.52 0.23 -0.41 0.52 20 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.326652047.837672670.71298 X 1.00000 0.00001 0.00255 Y -0.00001 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04230 0.03243 Rotational constants (GHZ): 1.21997 0.88129 0.67575 1 imaginary frequencies ignored. Zero-point vibrational energy 486523.0 (Joules/Mol) 116.28178 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.43 178.40 200.62 241.30 314.44 (Kelvin) 337.86 370.19 517.14 562.07 642.29 720.06 798.41 837.32 865.68 970.19 1004.26 1056.40 1110.20 1154.67 1179.31 1262.93 1283.15 1397.22 1405.41 1416.81 1434.40 1523.75 1531.25 1537.91 1577.01 1581.88 1585.36 1669.98 1679.61 1701.24 1724.62 1731.31 1738.39 1788.10 1876.09 1921.98 2002.02 2016.23 2028.30 2035.98 2075.47 2116.10 2222.85 2397.68 2433.75 3019.23 3130.59 4289.79 4322.48 4420.42 4422.21 4553.95 4555.65 4585.36 4600.05 4638.95 4647.72 Zero-point correction= 0.185307 (Hartree/Particle) Thermal correction to Energy= 0.195310 Thermal correction to Enthalpy= 0.196254 Thermal correction to Gibbs Free Energy= 0.149534 Sum of electronic and zero-point Energies= 0.134888 Sum of electronic and thermal Energies= 0.144891 Sum of electronic and thermal Enthalpies= 0.145835 Sum of electronic and thermal Free Energies= 0.099115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.559 39.243 98.330 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.471 Vibrational 120.781 33.281 26.421 Vibration 1 0.597 1.973 4.455 Vibration 2 0.610 1.929 3.037 Vibration 3 0.615 1.914 2.812 Vibration 4 0.624 1.882 2.461 Vibration 5 0.646 1.813 1.971 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.680 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.807 Vibration 11 0.856 1.249 0.657 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165680D-68 -68.780729 -158.373482 Total V=0 0.284649D+17 16.454309 37.887447 Vib (Bot) 0.174227D-82 -82.758885 -190.559374 Vib (Bot) 1 0.343773D+01 0.536272 1.234813 Vib (Bot) 2 0.164658D+01 0.216583 0.498702 Vib (Bot) 3 0.145850D+01 0.163905 0.377406 Vib (Bot) 4 0.120254D+01 0.080098 0.184433 Vib (Bot) 5 0.905643D+00 -0.043043 -0.099110 Vib (Bot) 6 0.836960D+00 -0.077295 -0.177979 Vib (Bot) 7 0.755909D+00 -0.121530 -0.279834 Vib (Bot) 8 0.510135D+00 -0.292315 -0.673080 Vib (Bot) 9 0.459346D+00 -0.337860 -0.777951 Vib (Bot) 10 0.385258D+00 -0.414249 -0.953843 Vib (Bot) 11 0.328265D+00 -0.483775 -1.113933 Vib (Bot) 12 0.281461D+00 -0.550581 -1.267760 Vib (Bot) 13 0.261325D+00 -0.582819 -1.341990 Vib (Bot) 14 0.247742D+00 -0.606000 -1.395367 Vib (V=0) 0.299332D+03 2.476154 5.701554 Vib (V=0) 1 0.397391D+01 0.599217 1.379749 Vib (V=0) 2 0.222082D+01 0.346514 0.797878 Vib (V=0) 3 0.204182D+01 0.310018 0.713842 Vib (V=0) 4 0.180234D+01 0.255837 0.589087 Vib (V=0) 5 0.153450D+01 0.185967 0.428204 Vib (V=0) 6 0.147494D+01 0.168774 0.388615 Vib (V=0) 7 0.140631D+01 0.148081 0.340970 Vib (V=0) 8 0.121431D+01 0.084329 0.194175 Vib (V=0) 9 0.117897D+01 0.071502 0.164640 Vib (V=0) 10 0.113121D+01 0.053542 0.123286 Vib (V=0) 11 0.109813D+01 0.040653 0.093608 Vib (V=0) 12 0.107378D+01 0.030914 0.071183 Vib (V=0) 13 0.106417D+01 0.027012 0.062198 Vib (V=0) 14 0.105801D+01 0.024490 0.056391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101822D+07 6.007840 13.833562 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298381 0.000048260 0.000306673 2 1 -0.000050419 -0.000087488 0.000052678 3 6 0.000160746 0.000132384 0.000118725 4 1 0.000035332 -0.000035422 -0.000032937 5 6 0.000095654 0.000080063 -0.000026905 6 1 0.000071881 -0.000059907 -0.000009197 7 1 0.000042859 -0.000070752 0.000004612 8 6 -0.000378947 0.000186782 -0.000108681 9 1 -0.000043785 -0.000089680 0.000053121 10 6 -0.000148000 0.000147536 -0.000052267 11 1 0.000009909 -0.000027261 -0.000038609 12 6 -0.000003327 0.000143800 -0.000075830 13 1 -0.000022027 -0.000053506 -0.000080456 14 1 -0.000056271 -0.000046909 -0.000041966 15 6 -0.000117529 -0.000136531 -0.000154443 16 6 0.000146207 -0.000147989 0.000004796 17 1 0.000041196 -0.000002173 0.000009993 18 6 -0.000031029 -0.000020126 0.000031236 19 1 -0.000036421 -0.000014703 -0.000020069 20 6 0.000005733 -0.000015668 0.000034555 21 8 -0.000019927 -0.000012339 0.000035784 22 8 0.000048042 0.000030467 0.000022438 23 8 -0.000048258 0.000051162 -0.000033250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378947 RMS 0.000101111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000393122 RMS 0.000031730 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 --- -0.02792 0.00030 0.00105 0.00232 0.00281 Eigenvalues --- 0.00283 0.00344 0.00362 0.00615 0.00674 Eigenvalues --- 0.00741 0.00757 0.00766 0.00891 0.01007 Eigenvalues --- 0.01021 0.01104 0.01145 0.01298 0.01357 Eigenvalues --- 0.01439 0.01485 0.01577 0.01758 0.01900 Eigenvalues --- 0.01980 0.02182 0.02702 0.02911 0.02969 Eigenvalues --- 0.03177 0.03455 0.03699 0.03973 0.05100 Eigenvalues --- 0.05330 0.05524 0.05873 0.07363 0.10271 Eigenvalues --- 0.11791 0.13351 0.14397 0.19872 0.21137 Eigenvalues --- 0.23027 0.23902 0.24619 0.25438 0.25830 Eigenvalues --- 0.26792 0.27334 0.28944 0.32179 0.33308 Eigenvalues --- 0.34009 0.35688 0.37108 0.37126 0.41834 Eigenvalues --- 0.60208 0.91397 0.92158 Eigenvectors required to have negative eigenvalues: R8 R25 R11 R28 R10 1 -0.31322 -0.31311 -0.20086 -0.20081 -0.17717 R27 R15 R31 R9 R26 1 -0.17713 -0.15871 -0.15867 -0.14636 -0.14629 Angle between quadratic step and forces= 75.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045303 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07765 0.00005 0.00000 0.00008 0.00008 2.07773 R2 2.63522 0.00010 0.00000 -0.00023 -0.00023 2.63499 R3 2.63839 0.00039 0.00000 0.00111 0.00111 2.63949 R4 4.97875 0.00003 0.00000 0.00084 0.00084 4.97959 R5 4.99781 -0.00002 0.00000 -0.00176 -0.00176 4.99605 R6 2.08296 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R7 2.81497 0.00011 0.00000 0.00027 0.00027 2.81524 R8 4.10026 -0.00003 0.00000 0.00119 0.00119 4.10146 R9 4.58099 -0.00004 0.00000 -0.00130 -0.00130 4.57969 R10 5.34286 -0.00001 0.00000 0.00257 0.00257 5.34543 R11 4.83561 0.00002 0.00000 0.00243 0.00243 4.83804 R12 2.12406 0.00001 0.00000 0.00003 0.00003 2.12409 R13 2.12784 0.00008 0.00000 0.00031 0.00031 2.12815 R14 2.87601 0.00024 0.00000 0.00031 0.00031 2.87632 R15 5.35642 0.00000 0.00000 -0.00121 -0.00121 5.35521 R16 4.56487 0.00000 0.00000 0.00116 0.00116 4.56604 R17 5.21063 0.00000 0.00000 0.00133 0.00133 5.21196 R18 5.08557 -0.00001 0.00000 0.00351 0.00351 5.08908 R19 2.07766 0.00005 0.00000 0.00007 0.00007 2.07773 R20 2.63522 0.00009 0.00000 -0.00023 -0.00023 2.63499 R21 4.97901 0.00003 0.00000 0.00057 0.00057 4.97959 R22 4.99708 -0.00002 0.00000 -0.00103 -0.00103 4.99605 R23 2.08298 -0.00001 0.00000 -0.00003 -0.00003 2.08295 R24 2.81501 0.00010 0.00000 0.00024 0.00024 2.81524 R25 4.10075 -0.00002 0.00000 0.00070 0.00070 4.10146 R26 4.58056 -0.00003 0.00000 -0.00087 -0.00087 4.57969 R27 5.34344 -0.00001 0.00000 0.00199 0.00199 5.34543 R28 4.83617 0.00002 0.00000 0.00187 0.00187 4.83805 R29 2.12407 0.00001 0.00000 0.00001 0.00001 2.12409 R30 2.12781 0.00007 0.00000 0.00033 0.00033 2.12815 R31 5.35695 -0.00001 0.00000 -0.00175 -0.00175 5.35521 R32 4.56563 0.00000 0.00000 0.00041 0.00041 4.56603 R33 5.21137 0.00000 0.00000 0.00059 0.00059 5.21196 R34 5.08653 -0.00001 0.00000 0.00255 0.00255 5.08908 R35 2.66487 0.00018 0.00000 -0.00015 -0.00015 2.66472 R36 2.06474 0.00002 0.00000 -0.00007 -0.00007 2.06467 R37 2.81240 -0.00003 0.00000 -0.00013 -0.00013 2.81227 R38 2.06475 0.00002 0.00000 -0.00008 -0.00008 2.06467 R39 2.81241 -0.00002 0.00000 -0.00014 -0.00014 2.81227 R40 2.66386 0.00001 0.00000 -0.00004 -0.00004 2.66382 R41 2.30651 -0.00002 0.00000 -0.00004 -0.00004 2.30648 R42 2.66383 0.00001 0.00000 0.00000 0.00000 2.66382 R43 2.30653 -0.00004 0.00000 -0.00005 -0.00005 2.30648 A1 2.10708 0.00002 0.00000 0.00071 0.00071 2.10780 A2 2.10183 0.00000 0.00000 -0.00055 -0.00055 2.10129 A3 2.01860 0.00004 0.00000 0.00209 0.00209 2.02069 A4 1.60206 0.00004 0.00000 0.00206 0.00206 1.60413 A5 2.06136 -0.00002 0.00000 0.00016 0.00016 2.06152 A6 1.57352 -0.00002 0.00000 -0.00019 -0.00019 1.57333 A7 1.81882 -0.00002 0.00000 -0.00017 -0.00017 1.81865 A8 2.10229 0.00001 0.00000 0.00053 0.00053 2.10281 A9 2.08896 0.00001 0.00000 0.00011 0.00011 2.08907 A10 2.15610 -0.00001 0.00000 -0.00040 -0.00039 2.15571 A11 2.02257 -0.00001 0.00000 -0.00048 -0.00048 2.02209 A12 1.41596 0.00003 0.00000 0.00103 0.00103 1.41699 A13 1.49059 0.00002 0.00000 0.00044 0.00044 1.49103 A14 2.20330 -0.00001 0.00000 -0.00097 -0.00097 2.20233 A15 1.38684 -0.00002 0.00000 -0.00068 -0.00068 1.38616 A16 0.87217 0.00001 0.00000 -0.00019 -0.00019 0.87198 A17 1.92387 0.00000 0.00000 0.00028 0.00028 1.92416 A18 1.87337 -0.00001 0.00000 -0.00037 -0.00037 1.87300 A19 1.98102 0.00001 0.00000 0.00023 0.00023 1.98125 A20 1.85567 -0.00001 0.00000 -0.00064 -0.00064 1.85503 A21 1.91976 -0.00002 0.00000 0.00055 0.00055 1.92031 A22 1.42136 0.00001 0.00000 0.00030 0.00030 1.42167 A23 1.90528 0.00002 0.00000 -0.00014 -0.00014 1.90514 A24 2.71570 -0.00001 0.00000 0.00045 0.00045 2.71615 A25 1.55122 -0.00001 0.00000 -0.00018 -0.00018 1.55104 A26 1.86473 -0.00002 0.00000 -0.00035 -0.00035 1.86438 A27 1.95613 -0.00002 0.00000 -0.00072 -0.00072 1.95541 A28 2.19550 -0.00001 0.00000 -0.00017 -0.00017 2.19533 A29 0.84468 -0.00001 0.00000 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 15:43:20 2011.