Entering Link 1 = C:\G03W\l1.exe PID= 2148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Dec-2010 ****************************************** %chk=C:\g03w\Scratch\OptDA2TSExo.chk %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------- OptDA2TSExo ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 C 2 B4 1 A3 4 D2 0 H 5 B5 2 A4 1 D3 0 C 5 B6 2 A5 1 D4 0 H 7 B7 5 A6 2 D5 0 C 1 B8 7 A7 5 D6 0 H 9 B9 1 A8 7 D7 0 H 9 B10 1 A9 7 D8 0 C 2 B11 1 A10 7 D9 0 H 12 B12 2 A11 1 D10 0 H 12 B13 2 A12 1 D11 0 O 2 B14 1 A13 7 D12 0 C 15 B15 2 A14 1 D13 0 C 16 B16 15 A15 2 D14 0 O 16 B17 15 A16 2 D15 0 C 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 C 18 B20 16 A19 15 D18 0 H 19 B21 17 A20 16 D19 0 O 21 B22 18 A21 16 D20 0 Variables: B1 2.6945 B2 1.102 B3 1.102 B4 1.42485 B5 1.09884 B6 1.37155 B7 1.09884 B8 1.49259 B9 1.12512 B10 1.12413 B11 1.49258 B12 1.12511 B13 1.12413 B14 3.36425 B15 1.22119 B16 1.48685 B17 1.40828 B18 1.4429 B19 1.09451 B20 1.40828 B21 1.09451 B22 1.22119 A1 171.59773 A2 171.59923 A3 62.33893 A4 120.01374 A5 117.66167 A6 121.94991 A7 117.76208 A8 107.8899 A9 109.81782 A10 66.89657 A11 107.89286 A12 109.81334 A13 104.96906 A14 53.2516 A15 134.66244 A16 115.84154 A17 106.3883 A18 119.20421 A19 108.22316 A20 123.14821 A21 115.84128 D1 0.01311 D2 104.72872 D3 -173.10297 D4 0. D5 -172.95832 D6 39.05125 D7 83.706 D8 -160.53503 D9 142.69801 D10 -121.07379 D11 123.1655 D12 -142.09204 D13 20.27748 D14 44.89025 D15 -134.21197 D16 -179.96568 D17 35.21536 D18 -179.31937 D19 -143.09549 D20 179.31217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.102 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4249 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4926 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.1 calculate D2E/DX2 analytically ! ! R5 R(1,22) 2.4557 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.102 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.4249 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.4926 calculate D2E/DX2 analytically ! ! R9 R(2,17) 2.1 calculate D2E/DX2 analytically ! ! R10 R(2,20) 2.4557 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.5186 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.5186 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0988 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.3715 calculate D2E/DX2 analytically ! ! R15 R(5,17) 2.6509 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0988 calculate D2E/DX2 analytically ! ! R17 R(7,19) 2.6508 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.1251 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.1241 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.5231 calculate D2E/DX2 analytically ! ! R21 R(11,21) 2.4572 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.1251 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.1241 calculate D2E/DX2 analytically ! ! R24 R(14,16) 2.4562 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.2212 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4868 calculate D2E/DX2 analytically ! ! R27 R(16,18) 1.4083 calculate D2E/DX2 analytically ! ! R28 R(17,19) 1.4429 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0945 calculate D2E/DX2 analytically ! ! R30 R(18,21) 1.4083 calculate D2E/DX2 analytically ! ! R31 R(19,21) 1.4869 calculate D2E/DX2 analytically ! ! R32 R(19,22) 1.0945 calculate D2E/DX2 analytically ! ! R33 R(21,23) 1.2212 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 119.4822 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 116.091 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 117.7621 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 119.4809 calculate D2E/DX2 analytically ! ! A5 A(3,2,12) 116.0912 calculate D2E/DX2 analytically ! ! A6 A(5,2,12) 117.7665 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 120.0137 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 117.6617 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 121.9491 calculate D2E/DX2 analytically ! ! A10 A(1,7,5) 117.6602 calculate D2E/DX2 analytically ! ! A11 A(1,7,8) 120.0141 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 121.9499 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 107.8899 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 109.8178 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 113.1044 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.5549 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.3349 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9081 calculate D2E/DX2 analytically ! ! A19 A(2,12,9) 113.1036 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 107.8929 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 109.8133 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.3379 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.9058 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.5569 calculate D2E/DX2 analytically ! ! A25 A(15,16,17) 134.6624 calculate D2E/DX2 analytically ! ! A26 A(15,16,18) 115.8415 calculate D2E/DX2 analytically ! ! A27 A(17,16,18) 109.4912 calculate D2E/DX2 analytically ! ! A28 A(16,17,19) 106.3883 calculate D2E/DX2 analytically ! ! A29 A(16,17,20) 119.2042 calculate D2E/DX2 analytically ! ! A30 A(19,17,20) 123.147 calculate D2E/DX2 analytically ! ! A31 A(16,18,21) 108.2232 calculate D2E/DX2 analytically ! ! A32 A(17,19,21) 106.3865 calculate D2E/DX2 analytically ! ! A33 A(17,19,22) 123.1482 calculate D2E/DX2 analytically ! ! A34 A(21,19,22) 119.2064 calculate D2E/DX2 analytically ! ! A35 A(18,21,19) 109.4922 calculate D2E/DX2 analytically ! ! A36 A(18,21,23) 115.8413 calculate D2E/DX2 analytically ! ! A37 A(19,21,23) 134.6618 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,5) -170.6588 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,8) 2.4417 calculate D2E/DX2 analytically ! ! D3 D(9,1,7,5) 39.0512 calculate D2E/DX2 analytically ! ! D4 D(9,1,7,8) -147.8483 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,10) -67.5834 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,11) 48.1756 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,12) 171.3547 calculate D2E/DX2 analytically ! ! D8 D(7,1,9,10) 83.706 calculate D2E/DX2 analytically ! ! D9 D(7,1,9,11) -160.535 calculate D2E/DX2 analytically ! ! D10 D(7,1,9,12) -37.356 calculate D2E/DX2 analytically ! ! D11 D(3,2,5,6) -2.4463 calculate D2E/DX2 analytically ! ! D12 D(3,2,5,7) 170.6567 calculate D2E/DX2 analytically ! ! D13 D(12,2,5,6) 147.8507 calculate D2E/DX2 analytically ! ! D14 D(12,2,5,7) -39.0464 calculate D2E/DX2 analytically ! ! D15 D(3,2,12,9) -171.3668 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 67.5661 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -48.1946 calculate D2E/DX2 analytically ! ! D18 D(5,2,12,9) 37.3376 calculate D2E/DX2 analytically ! ! D19 D(5,2,12,13) -83.7296 calculate D2E/DX2 analytically ! ! D20 D(5,2,12,14) 160.5097 calculate D2E/DX2 analytically ! ! D21 D(2,5,7,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(2,5,7,8) -172.9583 calculate D2E/DX2 analytically ! ! D23 D(6,5,7,1) 172.9609 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,8) 0.0026 calculate D2E/DX2 analytically ! ! D25 D(1,9,12,2) 0.012 calculate D2E/DX2 analytically ! ! D26 D(1,9,12,13) 120.2579 calculate D2E/DX2 analytically ! ! D27 D(1,9,12,14) -123.109 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,2) -120.2288 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 0.0172 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 116.6503 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,2) 123.1411 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -116.6129 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 0.0201 calculate D2E/DX2 analytically ! ! D34 D(15,16,17,19) -179.9657 calculate D2E/DX2 analytically ! ! D35 D(15,16,17,20) 35.2154 calculate D2E/DX2 analytically ! ! D36 D(18,16,17,19) -0.8228 calculate D2E/DX2 analytically ! ! D37 D(18,16,17,20) -145.6418 calculate D2E/DX2 analytically ! ! D38 D(15,16,18,21) -179.3194 calculate D2E/DX2 analytically ! ! D39 D(17,16,18,21) 1.358 calculate D2E/DX2 analytically ! ! D40 D(16,17,19,21) -0.0106 calculate D2E/DX2 analytically ! ! D41 D(16,17,19,22) -143.0955 calculate D2E/DX2 analytically ! ! D42 D(20,17,19,21) 143.0714 calculate D2E/DX2 analytically ! ! D43 D(20,17,19,22) -0.0135 calculate D2E/DX2 analytically ! ! D44 D(16,18,21,19) -1.3649 calculate D2E/DX2 analytically ! ! D45 D(16,18,21,23) 179.3122 calculate D2E/DX2 analytically ! ! D46 D(17,19,21,18) 0.8408 calculate D2E/DX2 analytically ! ! D47 D(17,19,21,23) 179.9842 calculate D2E/DX2 analytically ! ! D48 D(22,19,21,18) 145.6621 calculate D2E/DX2 analytically ! ! D49 D(22,19,21,23) -35.1945 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 129 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 6 0 0.000000 0.000000 2.694495 3 1 0 0.161027 0.000000 3.784669 4 1 0 0.160998 -0.000037 -1.090177 5 6 0 -0.320576 1.220609 2.033021 6 1 0 -0.445124 2.144635 2.614500 7 6 0 -0.320580 1.220623 0.661473 8 1 0 -0.445087 2.144656 0.080001 9 6 0 -0.527437 -1.267513 0.585709 10 1 0 -1.579697 -1.408736 0.213293 11 1 0 0.067764 -2.140899 0.202837 12 6 0 -0.527286 -1.267572 2.108820 13 1 0 -1.579407 -1.409137 2.481487 14 1 0 0.068309 -2.140796 2.491466 15 8 0 2.582731 -1.972964 3.563474 16 6 0 2.416080 -1.418914 2.488035 17 6 0 2.003870 -0.053291 2.068662 18 8 0 2.636355 -2.214422 1.347027 19 6 0 2.003894 -0.053141 0.625767 20 1 0 2.319103 0.807120 2.667224 21 6 0 2.416376 -1.418615 0.206169 22 1 0 2.318941 0.807454 0.027378 23 8 0 2.583441 -1.972349 -0.869368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.694495 0.000000 3 H 3.788093 1.102002 0.000000 4 H 1.102001 3.788095 4.874847 0.000000 5 C 2.392871 1.424852 2.188630 3.387663 0.000000 6 H 3.410748 2.191802 2.517176 4.323382 1.098842 7 C 1.424864 2.392880 3.387657 2.188654 1.371549 8 H 2.191815 3.410753 4.323366 2.517214 2.164175 9 C 1.492593 2.516298 3.509119 2.211116 2.885872 10 H 2.127316 3.261341 4.215375 2.591040 3.436605 11 H 2.151554 3.285788 4.173927 2.502773 3.847093 12 C 2.516325 1.492576 2.211105 3.509126 2.497903 13 H 3.261590 2.127338 2.590958 4.215609 2.949804 14 H 3.285586 2.151486 2.502794 4.173680 3.414740 15 O 4.823010 3.364254 3.131479 5.604792 4.579343 16 C 3.747142 2.809517 2.963080 4.461189 3.829283 17 C 2.880572 2.100000 2.518649 3.657496 2.650875 18 O 3.697095 3.697256 4.119832 4.119570 4.584045 19 C 2.100000 2.880634 3.657547 2.518640 3.000994 20 H 3.625434 2.455693 2.560746 4.407606 2.746106 21 C 2.809599 3.747414 4.461472 2.963040 4.218270 22 H 2.455650 3.625325 4.407472 2.560798 3.340711 23 O 3.364540 4.823428 5.605205 3.131613 5.201170 6 7 8 9 10 6 H 0.000000 7 C 2.164168 0.000000 8 H 2.534499 1.098840 0.000000 9 C 3.970582 2.497869 3.450423 0.000000 10 H 4.436158 2.949537 3.732520 1.125118 0.000000 11 H 4.944186 3.414819 4.317881 1.124126 1.802859 12 C 3.450452 2.885941 3.970663 1.523111 2.172675 13 H 3.732772 3.436966 4.436582 2.172711 2.268194 14 H 4.317831 3.846979 4.944071 2.179322 2.905495 15 O 5.198372 5.200944 6.185229 4.363242 5.372882 16 C 4.571801 4.218150 5.165650 3.507998 4.597911 17 C 3.335624 3.001017 3.844884 3.175058 4.256944 18 O 5.486654 4.583992 5.486547 3.389073 4.439547 19 C 3.844862 2.650836 3.335518 2.807836 3.853557 20 H 3.071266 3.340951 4.015405 4.091405 5.111990 21 C 5.165752 3.829335 4.571738 2.972022 3.996092 22 H 4.015134 2.745880 3.070949 3.566383 4.488367 23 O 6.185394 4.579507 5.198367 3.505939 4.338379 11 12 13 14 15 11 H 0.000000 12 C 2.179347 0.000000 13 H 2.905322 1.125114 0.000000 14 H 2.288628 1.124131 1.802884 0.000000 15 O 4.200849 3.505110 4.337279 2.738556 0.000000 16 C 3.355291 2.971550 3.995504 2.456248 1.221193 17 C 3.404103 2.807640 3.853390 2.877992 2.500937 18 O 2.812870 3.389023 4.439385 2.812476 2.230205 19 C 2.878577 3.175085 4.257050 3.403767 3.556809 20 H 4.453375 3.566244 4.488282 3.713109 2.932853 21 C 2.457170 3.508282 4.598201 3.355227 3.406827 22 H 3.713673 4.091349 5.112049 4.453004 4.506027 23 O 2.739830 4.363822 5.373523 4.201128 4.432842 16 17 18 19 20 16 C 0.000000 17 C 1.486849 0.000000 18 O 1.408280 2.364590 0.000000 19 C 2.345906 1.442895 2.364606 0.000000 20 H 2.235340 1.094512 3.312595 2.237622 0.000000 21 C 2.281866 2.345880 1.408281 1.486850 3.319662 22 H 3.319786 2.237630 3.312696 1.094507 2.639846 23 O 3.406825 3.556784 2.230203 2.500933 4.505864 21 22 23 21 C 0.000000 22 H 2.235361 0.000000 23 O 1.221193 2.932817 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342144 -1.347373 0.109049 2 6 0 -1.342588 1.347122 0.108431 3 1 0 -1.215012 2.437295 0.010160 4 1 0 -1.214209 -2.437552 0.011325 5 6 0 -2.339832 0.685306 -0.664686 6 1 0 -3.001217 1.266525 -1.322111 7 6 0 -2.339617 -0.686242 -0.664380 8 1 0 -3.000783 -1.267974 -1.321568 9 6 0 -0.989136 -0.761301 1.435601 10 1 0 -1.737954 -1.133668 2.188265 11 1 0 0.014799 -1.143932 1.766306 12 6 0 -0.989231 0.761810 1.435206 13 1 0 -1.737854 1.134526 2.187886 14 1 0 0.014791 1.144696 1.765367 15 8 0 1.907351 2.216634 0.101380 16 6 0 1.438048 1.141040 -0.236502 17 6 0 0.279790 0.721286 -1.068947 18 8 0 2.097242 0.000255 0.260816 19 6 0 0.279956 -0.721609 -1.068750 20 1 0 0.006041 1.319602 -1.943609 21 6 0 1.438477 -1.140826 -0.236396 22 1 0 0.006144 -1.320244 -1.943169 23 8 0 1.908271 -2.216208 0.101478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2291081 0.8706884 0.6680706 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.8919977009 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 24.850668 Diff= 0.205D+02 RMSDP= 0.188D+00. It= 2 PL= 0.859D-01 DiagD=T ESCF= 0.648643 Diff=-0.242D+02 RMSDP= 0.808D-02. It= 3 PL= 0.364D-01 DiagD=F ESCF= -1.199546 Diff=-0.185D+01 RMSDP= 0.438D-02. It= 4 PL= 0.790D-02 DiagD=F ESCF= -1.601164 Diff=-0.402D+00 RMSDP= 0.692D-03. It= 5 PL= 0.264D-02 DiagD=F ESCF= -1.478614 Diff= 0.123D+00 RMSDP= 0.260D-03. It= 6 PL= 0.164D-02 DiagD=F ESCF= -1.480175 Diff=-0.156D-02 RMSDP= 0.222D-03. It= 7 PL= 0.272D-03 DiagD=F ESCF= -1.480964 Diff=-0.789D-03 RMSDP= 0.316D-04. It= 8 PL= 0.157D-03 DiagD=F ESCF= -1.480676 Diff= 0.288D-03 RMSDP= 0.173D-04. It= 9 PL= 0.710D-04 DiagD=F ESCF= -1.480682 Diff=-0.547D-05 RMSDP= 0.203D-04. It= 10 PL= 0.135D-04 DiagD=F ESCF= -1.480687 Diff=-0.531D-05 RMSDP= 0.485D-05. It= 11 PL= 0.642D-05 DiagD=F ESCF= -1.480685 Diff= 0.164D-05 RMSDP= 0.341D-05. It= 12 PL= 0.391D-05 DiagD=F ESCF= -1.480685 Diff=-0.186D-06 RMSDP= 0.590D-05. It= 13 PL= 0.151D-05 DiagD=F ESCF= -1.480686 Diff=-0.369D-06 RMSDP= 0.903D-06. It= 14 PL= 0.153D-05 DiagD=F ESCF= -1.480686 Diff= 0.176D-06 RMSDP= 0.635D-06. 3-point extrapolation. It= 15 PL= 0.909D-06 DiagD=F ESCF= -1.480686 Diff=-0.638D-08 RMSDP= 0.138D-05. It= 16 PL= 0.344D-05 DiagD=F ESCF= -1.480686 Diff=-0.427D-08 RMSDP= 0.771D-06. It= 17 PL= 0.114D-05 DiagD=F ESCF= -1.480686 Diff= 0.810D-08 RMSDP= 0.574D-06. It= 18 PL= 0.795D-06 DiagD=F ESCF= -1.480686 Diff=-0.519D-08 RMSDP= 0.160D-05. It= 19 PL= 0.229D-06 DiagD=F ESCF= -1.480686 Diff=-0.232D-07 RMSDP= 0.218D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 68 J= 61 Difference= 1.6120212483D-04 Max difference between analytic and numerical forces: I= 44 Difference= 1.1466019579D-04 Energy= -0.054415259332 NIter= 20. Dipole moment= -2.237891 -0.000323 -0.653611 ********************************************************************** 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 -- -1.55152 -1.45598 -1.44145 -1.36501 -1.22257 Alpha occ. eigenvalues -- -1.19326 -1.17514 -0.97108 -0.88590 -0.87603 Alpha occ. eigenvalues -- -0.83131 -0.80281 -0.67658 -0.66306 -0.65348 Alpha occ. eigenvalues -- -0.65215 -0.62955 -0.58834 -0.58312 -0.56639 Alpha occ. eigenvalues -- -0.55451 -0.54360 -0.53854 -0.52698 -0.52638 Alpha occ. eigenvalues -- -0.48220 -0.47232 -0.45411 -0.45332 -0.44625 Alpha occ. eigenvalues -- -0.42938 -0.42309 -0.36724 -0.35103 Alpha virt. eigenvalues -- -0.03339 -0.01623 0.03055 0.05598 0.06484 Alpha virt. eigenvalues -- 0.07001 0.09837 0.11040 0.11504 0.11805 Alpha virt. eigenvalues -- 0.12109 0.12485 0.12847 0.13527 0.14388 Alpha virt. eigenvalues -- 0.14462 0.14832 0.15267 0.15502 0.15559 Alpha virt. eigenvalues -- 0.15859 0.16147 0.17063 0.17888 0.18855 Alpha virt. eigenvalues -- 0.19769 0.22899 0.23288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.050005 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.049997 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863620 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863620 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150380 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857919 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.150380 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857917 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156143 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897787 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890605 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156144 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897776 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.890606 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.268215 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.680616 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.214357 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264755 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.214337 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.837998 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.680619 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.837996 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.268209 Mulliken atomic charges: 1 1 C -0.050005 2 C -0.049997 3 H 0.136380 4 H 0.136380 5 C -0.150380 6 H 0.142081 7 C -0.150380 8 H 0.142083 9 C -0.156143 10 H 0.102213 11 H 0.109395 12 C -0.156144 13 H 0.102224 14 H 0.109394 15 O -0.268215 16 C 0.319384 17 C -0.214357 18 O -0.264755 19 C -0.214337 20 H 0.162002 21 C 0.319381 22 H 0.162004 23 O -0.268209 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.086375 2 C 0.086382 3 H 0.000000 4 H 0.000000 5 C -0.008299 6 H 0.000000 7 C -0.008298 8 H 0.000000 9 C 0.055466 10 H 0.000000 11 H 0.000000 12 C 0.055474 13 H 0.000000 14 H 0.000000 15 O -0.268215 16 C 0.319384 17 C -0.052355 18 O -0.264755 19 C -0.052333 20 H 0.000000 21 C 0.319381 22 H 0.000000 23 O -0.268209 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.056322 2 C 0.056307 3 H 0.074561 4 H 0.074554 5 C -0.167332 6 H 0.139164 7 C -0.167332 8 H 0.139163 9 C -0.085199 10 H 0.058779 11 H 0.056854 12 C -0.085192 13 H 0.058796 14 H 0.056853 15 O -0.727018 16 C 1.165286 17 C -0.237545 18 O -0.851647 19 C -0.237564 20 H 0.092100 21 C 1.165355 22 H 0.092101 23 O -0.727058 Sum of APT charges= 0.00031 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.130876 2 C 0.130868 3 H 0.000000 4 H 0.000000 5 C -0.028167 6 H 0.000000 7 C -0.028169 8 H 0.000000 9 C 0.030434 10 H 0.000000 11 H 0.000000 12 C 0.030457 13 H 0.000000 14 H 0.000000 15 O -0.727018 16 C 1.165286 17 C -0.145445 18 O -0.851647 19 C -0.145464 20 H 0.000000 21 C 1.165355 22 H 0.000000 23 O -0.727058 Sum of APT charges= 0.00031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027015221 -0.000726280 0.008441112 2 6 0.027024230 -0.000722356 -0.008435858 3 1 -0.000000344 -0.000002503 0.000000681 4 1 0.000000148 -0.000001181 0.000000217 5 6 -0.000006277 0.000011750 -0.000002758 6 1 0.000001223 -0.000000568 0.000000763 7 6 0.000002355 0.000002862 -0.000001080 8 1 -0.000000321 -0.000000645 -0.000000579 9 6 0.000000637 0.000005813 -0.000011597 10 1 0.000000342 0.000000228 -0.000002277 11 1 0.000006151 0.000002971 0.000001398 12 6 0.000006697 -0.000000008 0.000004405 13 1 0.000001033 -0.000000032 -0.000001199 14 1 -0.000008033 -0.000005545 0.000002283 15 8 0.000000972 -0.000000163 0.000000186 16 6 0.000010271 -0.000001358 -0.000004765 17 6 -0.027020505 0.000729152 0.008467707 18 8 -0.000001142 0.000002072 -0.000000876 19 6 -0.027018784 0.000714346 -0.008455875 20 1 -0.000004427 -0.000001312 0.000000334 21 6 -0.000009389 -0.000006785 -0.000004097 22 1 0.000001532 -0.000001484 -0.000000878 23 8 -0.000001592 0.000001025 0.000002752 ------------------------------------------------------------------- Cartesian Forces: Max 0.027024230 RMS 0.006818523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011515080 RMS 0.002340976 Search for a saddle point. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04629 0.00107 0.00261 0.00842 0.00935 Eigenvalues --- 0.00992 0.01297 0.01338 0.01774 0.02018 Eigenvalues --- 0.02162 0.02250 0.02564 0.02681 0.02974 Eigenvalues --- 0.03964 0.04197 0.04227 0.04365 0.04672 Eigenvalues --- 0.06899 0.07794 0.08385 0.08404 0.08484 Eigenvalues --- 0.08739 0.09230 0.10231 0.10395 0.10715 Eigenvalues --- 0.11024 0.11159 0.12307 0.13183 0.17377 Eigenvalues --- 0.17425 0.19310 0.19616 0.25106 0.28085 Eigenvalues --- 0.30391 0.30844 0.31714 0.31950 0.32138 Eigenvalues --- 0.33803 0.35378 0.35817 0.35908 0.36696 Eigenvalues --- 0.37560 0.37710 0.39847 0.40047 0.40408 Eigenvalues --- 0.43176 0.44684 0.50309 0.51929 0.61794 Eigenvalues --- 0.71319 1.17507 1.187161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01663 -0.11092 -0.01666 0.41570 0.14914 R6 R7 R8 R9 R10 1 -0.01663 -0.11091 -0.01666 0.41570 0.14913 R11 R12 R13 R14 R15 1 0.22224 0.22220 0.00231 0.07719 0.13341 R16 R17 R18 R19 R20 1 0.00231 0.13347 0.00037 0.00224 0.00592 R21 R22 R23 R24 R25 1 0.04418 0.00037 0.00224 0.04418 -0.00102 R26 R27 R28 R29 R30 1 -0.00326 0.00455 -0.11880 -0.01952 0.00455 R31 R32 R33 A1 A2 1 -0.00326 -0.01952 -0.00102 0.02474 0.01135 A3 A4 A5 A6 A7 1 0.06012 0.02475 0.01133 0.06011 0.01737 A8 A9 A10 A11 A12 1 0.01208 -0.03256 0.01209 0.01737 -0.03258 A13 A14 A15 A16 A17 1 -0.00739 -0.00559 0.00752 0.00652 -0.00250 A18 A19 A20 A21 A22 1 0.00128 0.00752 -0.00740 -0.00558 -0.00250 A23 A24 A25 A26 A27 1 0.00128 0.00652 0.00745 0.00586 -0.01346 A28 A29 A30 A31 A32 1 0.02022 0.04014 0.06367 -0.01223 0.02020 A33 A34 A35 A36 A37 1 0.06366 0.04015 -0.01345 0.00586 0.00744 D1 D2 D3 D4 D5 1 0.08058 0.04978 -0.12095 -0.15174 -0.08540 D6 D7 D8 D9 D10 1 -0.08473 -0.08190 0.11266 0.11332 0.11615 D11 D12 D13 D14 D15 1 -0.04979 -0.08059 0.15174 0.12094 0.08191 D16 D17 D18 D19 D20 1 0.08541 0.08474 -0.11617 -0.11267 -0.11333 D21 D22 D23 D24 D25 1 0.00002 0.02770 -0.02768 0.00000 0.00001 D26 D27 D28 D29 D30 1 -0.00620 0.00096 0.00621 0.00000 0.00716 D31 D32 D33 D34 D35 1 -0.00095 -0.00716 0.00000 0.04219 -0.14865 D36 D37 D38 D39 D40 1 0.02827 -0.16257 -0.05757 -0.04662 0.00001 D41 D42 D43 D44 D45 1 -0.18900 0.18902 0.00002 0.04663 0.05756 D46 D47 D48 D49 1 -0.02828 -0.04218 0.16254 0.14864 RFO step: Lambda0=9.872132290D-03 Lambda=-2.29448784D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.02304812 RMS(Int)= 0.00067002 Iteration 2 RMS(Cart)= 0.00071949 RMS(Int)= 0.00033494 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00033494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08248 0.00277 0.00000 0.00047 0.00060 2.08308 R2 2.69260 0.00329 0.00000 -0.02897 -0.02900 2.66360 R3 2.82059 0.00108 0.00000 -0.00391 -0.00394 2.81666 R4 3.96843 -0.01151 0.00000 0.07658 0.07632 4.04475 R5 4.64051 -0.00519 0.00000 -0.01624 -0.01607 4.62444 R6 2.08248 0.00277 0.00000 0.00047 0.00060 2.08308 R7 2.69258 0.00330 0.00000 -0.02896 -0.02899 2.66359 R8 2.82056 0.00109 0.00000 -0.00389 -0.00392 2.81664 R9 3.96843 -0.01152 0.00000 0.07667 0.07642 4.04484 R10 4.64059 -0.00519 0.00000 -0.01620 -0.01603 4.62455 R11 4.75956 -0.00488 0.00000 0.04335 0.04312 4.80268 R12 4.75954 -0.00488 0.00000 0.04326 0.04303 4.80257 R13 2.07651 0.00000 0.00000 0.00089 0.00089 2.07740 R14 2.59185 -0.00060 0.00000 0.02047 0.02065 2.61250 R15 5.00943 -0.00580 0.00000 -0.01411 -0.01392 4.99551 R16 2.07651 0.00000 0.00000 0.00089 0.00089 2.07739 R17 5.00935 -0.00581 0.00000 -0.01406 -0.01387 4.99548 R18 2.12616 0.00000 0.00000 0.00141 0.00141 2.12758 R19 2.12429 -0.00072 0.00000 -0.00021 -0.00019 2.12410 R20 2.87826 -0.00108 0.00000 -0.00144 -0.00138 2.87688 R21 4.64338 -0.00259 0.00000 -0.04311 -0.04303 4.60035 R22 2.12616 0.00000 0.00000 0.00142 0.00142 2.12757 R23 2.12430 -0.00071 0.00000 -0.00021 -0.00019 2.12411 R24 4.64164 -0.00257 0.00000 -0.04230 -0.04221 4.59943 R25 2.30772 0.00000 0.00000 -0.00032 -0.00032 2.30740 R26 2.80974 -0.00009 0.00000 -0.00090 -0.00081 2.80893 R27 2.66126 0.00023 0.00000 0.00181 0.00155 2.66281 R28 2.72668 0.00143 0.00000 -0.03158 -0.03149 2.69518 R29 2.06833 0.00272 0.00000 -0.00265 -0.00273 2.06560 R30 2.66127 0.00023 0.00000 0.00180 0.00154 2.66281 R31 2.80974 -0.00009 0.00000 -0.00089 -0.00080 2.80894 R32 2.06832 0.00272 0.00000 -0.00264 -0.00272 2.06560 R33 2.30772 0.00000 0.00000 -0.00032 -0.00032 2.30740 A1 2.08536 0.00000 0.00000 0.01085 0.01034 2.09569 A2 2.02617 -0.00043 0.00000 -0.00109 -0.00180 2.02437 A3 2.05534 -0.00144 0.00000 0.02020 0.01933 2.07466 A4 2.08534 0.00001 0.00000 0.01087 0.01036 2.09569 A5 2.02617 -0.00043 0.00000 -0.00110 -0.00180 2.02437 A6 2.05541 -0.00144 0.00000 0.02018 0.01931 2.07472 A7 2.09463 0.00016 0.00000 0.00599 0.00587 2.10050 A8 2.05358 -0.00032 0.00000 0.00475 0.00458 2.05817 A9 2.12841 0.00014 0.00000 -0.01388 -0.01396 2.11445 A10 2.05356 -0.00031 0.00000 0.00476 0.00459 2.05815 A11 2.09464 0.00016 0.00000 0.00599 0.00587 2.10051 A12 2.12843 0.00014 0.00000 -0.01389 -0.01397 2.11446 A13 1.88303 -0.00061 0.00000 -0.00584 -0.00577 1.87727 A14 1.91668 0.00129 0.00000 0.00500 0.00498 1.92166 A15 1.97404 0.00023 0.00000 0.00399 0.00382 1.97787 A16 1.85973 -0.00063 0.00000 -0.00336 -0.00335 1.85638 A17 1.90825 0.00017 0.00000 -0.00212 -0.00219 1.90607 A18 1.91826 -0.00051 0.00000 0.00170 0.00183 1.92009 A19 1.97403 0.00023 0.00000 0.00400 0.00383 1.97786 A20 1.88309 -0.00061 0.00000 -0.00586 -0.00579 1.87730 A21 1.91660 0.00129 0.00000 0.00504 0.00502 1.92162 A22 1.90831 0.00017 0.00000 -0.00215 -0.00222 1.90609 A23 1.91822 -0.00050 0.00000 0.00172 0.00185 1.92007 A24 1.85977 -0.00063 0.00000 -0.00339 -0.00338 1.85639 A25 2.35030 0.00002 0.00000 0.00239 0.00228 2.35258 A26 2.02182 0.00004 0.00000 0.00180 0.00168 2.02350 A27 1.91098 -0.00005 0.00000 -0.00413 -0.00391 1.90707 A28 1.85683 -0.00011 0.00000 0.00564 0.00550 1.86232 A29 2.08051 -0.00089 0.00000 0.01550 0.01404 2.09455 A30 2.14932 -0.00100 0.00000 0.02633 0.02507 2.17439 A31 1.88885 0.00030 0.00000 -0.00293 -0.00309 1.88576 A32 1.85679 -0.00009 0.00000 0.00565 0.00550 1.86230 A33 2.14934 -0.00100 0.00000 0.02630 0.02504 2.17439 A34 2.08054 -0.00090 0.00000 0.01547 0.01401 2.09456 A35 1.91100 -0.00006 0.00000 -0.00414 -0.00391 1.90708 A36 2.02181 0.00004 0.00000 0.00181 0.00169 2.02350 A37 2.35029 0.00002 0.00000 0.00240 0.00228 2.35257 D1 -2.97856 -0.00180 0.00000 0.01698 0.01716 -2.96139 D2 0.04262 -0.00193 0.00000 -0.01272 -0.01264 0.02997 D3 0.68157 0.00217 0.00000 -0.04440 -0.04459 0.63698 D4 -2.58044 0.00205 0.00000 -0.07410 -0.07440 -2.65484 D5 -1.17955 0.00139 0.00000 -0.02437 -0.02430 -1.20386 D6 0.84082 0.00098 0.00000 -0.02896 -0.02886 0.81196 D7 2.99070 0.00145 0.00000 -0.02019 -0.01997 2.97073 D8 1.46095 -0.00231 0.00000 0.03819 0.03825 1.49920 D9 -2.80186 -0.00271 0.00000 0.03361 0.03370 -2.76817 D10 -0.65198 -0.00225 0.00000 0.04238 0.04258 -0.60940 D11 -0.04270 0.00193 0.00000 0.01273 0.01265 -0.03005 D12 2.97852 0.00180 0.00000 -0.01699 -0.01718 2.96134 D13 2.58048 -0.00204 0.00000 0.07411 0.07441 2.65489 D14 -0.68149 -0.00217 0.00000 0.04438 0.04457 -0.63691 D15 -2.99091 -0.00145 0.00000 0.02024 0.02002 -2.97090 D16 1.17925 -0.00139 0.00000 0.02446 0.02439 1.20364 D17 -0.84116 -0.00098 0.00000 0.02906 0.02897 -0.81219 D18 0.65166 0.00224 0.00000 -0.04234 -0.04255 0.60912 D19 -1.46136 0.00231 0.00000 -0.03811 -0.03817 -1.49953 D20 2.80142 0.00271 0.00000 -0.03351 -0.03360 2.76783 D21 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D22 -3.01869 0.00013 0.00000 0.02883 0.02860 -2.99009 D23 3.01874 -0.00013 0.00000 -0.02883 -0.02860 2.99014 D24 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D25 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00018 D26 2.09890 -0.00050 0.00000 -0.00634 -0.00641 2.09249 D27 -2.14866 -0.00146 0.00000 -0.01070 -0.01072 -2.15938 D28 -2.09839 0.00050 0.00000 0.00626 0.00633 -2.09206 D29 0.00030 0.00000 0.00000 -0.00006 -0.00006 0.00024 D30 2.03593 -0.00096 0.00000 -0.00442 -0.00437 2.03156 D31 2.14922 0.00146 0.00000 0.01058 0.01060 2.15981 D32 -2.03528 0.00096 0.00000 0.00426 0.00421 -2.03107 D33 0.00035 0.00000 0.00000 -0.00010 -0.00010 0.00026 D34 -3.14099 -0.00105 0.00000 -0.00398 -0.00391 3.13828 D35 0.61462 0.00200 0.00000 -0.07770 -0.07783 0.53680 D36 -0.01436 -0.00043 0.00000 0.00192 0.00195 -0.01241 D37 -2.54193 0.00262 0.00000 -0.07180 -0.07197 -2.61389 D38 -3.12971 0.00120 0.00000 0.00132 0.00124 -3.12848 D39 0.02370 0.00071 0.00000 -0.00336 -0.00341 0.02030 D40 -0.00019 0.00000 0.00000 0.00012 0.00012 -0.00006 D41 -2.49749 0.00314 0.00000 -0.07196 -0.07268 -2.57017 D42 2.49707 -0.00313 0.00000 0.07228 0.07300 2.57007 D43 -0.00023 0.00000 0.00000 0.00020 0.00020 -0.00004 D44 -0.02382 -0.00071 0.00000 0.00344 0.00349 -0.02034 D45 3.12959 -0.00120 0.00000 -0.00125 -0.00117 3.12841 D46 0.01468 0.00043 0.00000 -0.00213 -0.00216 0.01251 D47 3.14132 0.00105 0.00000 0.00379 0.00372 -3.13815 D48 2.54228 -0.00262 0.00000 0.07152 0.07169 2.61397 D49 -0.61426 -0.00200 0.00000 0.07744 0.07757 -0.53669 Item Value Threshold Converged? Maximum Force 0.011515 0.000450 NO RMS Force 0.002341 0.000300 NO Maximum Displacement 0.114892 0.001800 NO RMS Displacement 0.023051 0.001200 NO Predicted change in Energy= 3.344068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024481 -0.000175 -0.004062 2 6 0 -0.024495 -0.000288 2.698554 3 1 0 0.153097 -0.008491 3.786441 4 1 0 0.153083 -0.008300 -1.091954 5 6 0 -0.309605 1.212067 2.038533 6 1 0 -0.384340 2.149882 2.607218 7 6 0 -0.309592 1.212134 0.656059 8 1 0 -0.384289 2.150003 0.087461 9 6 0 -0.522157 -1.275227 0.586007 10 1 0 -1.573544 -1.433315 0.215647 11 1 0 0.082660 -2.141001 0.201211 12 6 0 -0.522031 -1.275340 2.108386 13 1 0 -1.573308 -1.433732 2.478922 14 1 0 0.083078 -2.141026 2.492932 15 8 0 2.563763 -1.963348 3.564656 16 6 0 2.404850 -1.410773 2.487480 17 6 0 2.018177 -0.040568 2.060315 18 8 0 2.613740 -2.211735 1.347135 19 6 0 2.018165 -0.040515 0.634084 20 1 0 2.281041 0.820089 2.680774 21 6 0 2.404923 -1.410679 0.206844 22 1 0 2.280990 0.820199 0.013688 23 8 0 2.563971 -1.963147 -0.870366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.702616 0.000000 3 H 3.794669 1.102318 0.000000 4 H 1.102318 3.794674 4.878395 0.000000 5 C 2.392283 1.409510 2.181522 3.391655 0.000000 6 H 3.401621 2.181985 2.517534 4.316300 1.099311 7 C 1.409518 2.392286 3.391651 2.181531 1.382473 8 H 2.181995 3.401619 4.316287 2.517550 2.166099 9 C 1.490510 2.517139 3.507616 2.208305 2.888190 10 H 2.121735 3.258519 4.214497 2.592630 3.452318 11 H 2.153312 3.291027 4.172103 2.495126 3.843526 12 C 2.517148 1.490502 2.208297 3.507613 2.497438 13 H 3.258705 2.121749 2.592565 4.214670 2.964985 14 H 3.290865 2.153280 2.495150 4.171910 3.406452 15 O 4.825847 3.361966 3.111586 5.596214 4.546268 16 C 3.754892 2.817044 2.953657 4.455304 3.801198 17 C 2.904433 2.140439 2.541469 3.662842 2.643508 18 O 3.698235 3.698259 4.106004 4.105986 4.554821 19 C 2.140388 2.904499 3.662903 2.541413 2.993317 20 H 3.632714 2.447209 2.537162 4.409979 2.697696 21 C 2.817092 3.754983 4.455375 2.953698 4.195538 22 H 2.447146 3.632763 4.410025 2.537093 3.311305 23 O 3.362117 4.825989 5.596325 3.111738 5.176980 6 7 8 9 10 6 H 0.000000 7 C 2.166097 0.000000 8 H 2.519757 1.099310 0.000000 9 C 3.979404 2.497410 3.464066 0.000000 10 H 4.469129 2.964783 3.777688 1.125865 0.000000 11 H 4.941522 3.406503 4.317835 1.124027 1.801122 12 C 3.464092 2.888236 3.979457 1.522379 2.170967 13 H 3.777882 3.452595 4.469453 2.170983 2.263276 14 H 4.317804 3.843433 4.941423 2.179973 2.903666 15 O 5.150404 5.176851 6.140159 4.343819 5.349215 16 C 4.524619 4.195466 5.120402 3.493042 4.581413 17 C 3.296856 2.993276 3.802971 3.186104 4.271182 18 O 5.440588 4.554815 5.440562 3.360091 4.406761 19 C 3.803041 2.643495 3.296809 2.824901 3.874965 20 H 2.979600 3.311276 3.949421 4.078764 5.100246 21 C 5.120486 3.801254 4.524645 2.954642 3.978541 22 H 3.949486 2.697660 2.979519 3.546265 4.469513 23 O 6.140288 4.546400 5.150502 3.481156 4.310357 11 12 13 14 15 11 H 0.000000 12 C 2.179986 0.000000 13 H 2.903520 1.125863 0.000000 14 H 2.291722 1.124031 1.801131 0.000000 15 O 4.183323 3.480834 4.309834 2.708129 0.000000 16 C 3.339584 2.954435 3.978233 2.433912 1.221024 17 C 3.407978 2.824823 3.874906 2.888545 2.501557 18 O 2.779300 3.359970 4.406541 2.778867 2.231948 19 C 2.888876 3.186056 4.271201 3.407643 3.547282 20 H 4.444003 3.546218 4.469503 3.692496 2.934058 21 C 2.434401 3.493028 4.581397 3.339248 3.406695 22 H 3.692767 4.078722 5.100313 4.443684 4.520781 23 O 2.708656 4.343899 5.349308 4.183091 4.435022 16 17 18 19 20 16 C 0.000000 17 C 1.486422 0.000000 18 O 1.409100 2.361629 0.000000 19 C 2.337137 1.426230 2.361641 0.000000 20 H 2.242640 1.093068 3.328850 2.235773 0.000000 21 C 2.280636 2.337120 1.409099 1.486427 3.333467 22 H 3.333500 2.235771 3.328878 1.093068 2.667086 23 O 3.406694 3.547266 2.231946 2.501558 4.520735 21 22 23 21 C 0.000000 22 H 2.242651 0.000000 23 O 1.221024 2.934049 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356112 -1.351350 0.124298 2 6 0 -1.356245 1.351266 0.124200 3 1 0 -1.210573 2.439156 0.022320 4 1 0 -1.210356 -2.439239 0.022531 5 6 0 -2.321492 0.691120 -0.662708 6 1 0 -2.952674 1.259709 -1.360419 7 6 0 -2.321425 -0.691354 -0.662669 8 1 0 -2.952529 -1.260048 -1.360363 9 6 0 -0.973005 -0.761158 1.438271 10 1 0 -1.709825 -1.131515 2.204759 11 1 0 0.034336 -1.145861 1.755611 12 6 0 -0.972944 0.761220 1.438172 13 1 0 -1.709544 1.131760 2.204781 14 1 0 0.034521 1.145861 1.755209 15 8 0 1.892105 2.217595 0.101508 16 6 0 1.429258 1.140362 -0.239434 17 6 0 0.287240 0.713054 -1.089523 18 8 0 2.083344 0.000100 0.268046 19 6 0 0.287299 -0.713176 -1.089454 20 1 0 -0.029335 1.333430 -1.931967 21 6 0 1.429420 -1.140274 -0.239388 22 1 0 -0.029254 -1.333656 -1.931830 23 8 0 1.892460 -2.217427 0.101544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234765 0.8773979 0.6731478 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.4184706131 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.570829 Diff= 0.823D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.376757 Diff=-0.129D+02 RMSDP= 0.527D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.278281 Diff=-0.902D+00 RMSDP= 0.258D-02. It= 4 PL= 0.386D-02 DiagD=F ESCF= -1.426501 Diff=-0.148D+00 RMSDP= 0.534D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.388791 Diff= 0.377D-01 RMSDP= 0.349D-03. It= 6 PL= 0.639D-03 DiagD=F ESCF= -1.390847 Diff=-0.206D-02 RMSDP= 0.517D-03. It= 7 PL= 0.197D-03 DiagD=F ESCF= -1.393890 Diff=-0.304D-02 RMSDP= 0.125D-03. It= 8 PL= 0.199D-03 DiagD=F ESCF= -1.392877 Diff= 0.101D-02 RMSDP= 0.949D-04. 3-point extrapolation. It= 9 PL= 0.138D-03 DiagD=F ESCF= -1.393018 Diff=-0.142D-03 RMSDP= 0.240D-03. It= 10 PL= 0.523D-03 DiagD=F ESCF= -1.393084 Diff=-0.653D-04 RMSDP= 0.110D-03. It= 11 PL= 0.141D-03 DiagD=F ESCF= -1.392954 Diff= 0.130D-03 RMSDP= 0.831D-04. It= 12 PL= 0.114D-03 DiagD=F ESCF= -1.393062 Diff=-0.109D-03 RMSDP= 0.283D-03. It= 13 PL= 0.282D-04 DiagD=F ESCF= -1.393762 Diff=-0.699D-03 RMSDP= 0.641D-05. It= 14 PL= 0.136D-04 DiagD=F ESCF= -1.393208 Diff= 0.554D-03 RMSDP= 0.437D-05. It= 15 PL= 0.718D-05 DiagD=F ESCF= -1.393209 Diff=-0.303D-06 RMSDP= 0.486D-05. It= 16 PL= 0.390D-05 DiagD=F ESCF= -1.393209 Diff=-0.299D-06 RMSDP= 0.192D-05. It= 17 PL= 0.270D-05 DiagD=F ESCF= -1.393209 Diff= 0.177D-07 RMSDP= 0.145D-05. 3-point extrapolation. It= 18 PL= 0.199D-05 DiagD=F ESCF= -1.393209 Diff=-0.332D-07 RMSDP= 0.361D-05. It= 19 PL= 0.751D-05 DiagD=F ESCF= -1.393209 Diff=-0.159D-07 RMSDP= 0.170D-05. It= 20 PL= 0.204D-05 DiagD=F ESCF= -1.393209 Diff= 0.315D-07 RMSDP= 0.127D-05. It= 21 PL= 0.170D-05 DiagD=F ESCF= -1.393209 Diff=-0.255D-07 RMSDP= 0.380D-05. It= 22 PL= 0.681D-06 DiagD=F ESCF= -1.393209 Diff=-0.131D-06 RMSDP= 0.565D-07. Energy= -0.051200487490 NIter= 23. Dipole moment= -2.166362 -0.000123 -0.674971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013187460 0.000443219 0.004044454 2 6 0.013192461 0.000445498 -0.004043505 3 1 -0.000038332 0.000090027 -0.000189815 4 1 -0.000038230 0.000090183 0.000190283 5 6 0.000239221 -0.000613193 0.001965826 6 1 -0.000081485 -0.000039638 0.000047287 7 6 0.000242954 -0.000616496 -0.001967379 8 1 -0.000082298 -0.000039656 -0.000047484 9 6 -0.000295712 -0.000029253 -0.000054092 10 1 0.000017253 0.000002258 -0.000001557 11 1 0.000112332 0.000015592 0.000015535 12 6 -0.000292544 -0.000031948 0.000051196 13 1 0.000017473 0.000002647 -0.000000121 14 1 0.000104311 0.000011677 -0.000013684 15 8 0.000060330 0.000088445 -0.000075203 16 6 0.000032582 -0.000419738 0.000331977 17 6 -0.013070707 0.000428933 0.003104534 18 8 0.000059212 -0.000029175 -0.000000369 19 6 -0.013070765 0.000424109 -0.003097194 20 1 -0.000190533 0.000054967 0.000198954 21 6 0.000024225 -0.000421572 -0.000336237 22 1 -0.000187620 0.000054494 -0.000199385 23 8 0.000058410 0.000088621 0.000075977 ------------------------------------------------------------------- Cartesian Forces: Max 0.013192461 RMS 0.003301372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005374201 RMS 0.001118531 Search for a saddle point. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.05171 0.00107 0.00261 0.00842 0.00984 Eigenvalues --- 0.00993 0.01297 0.01338 0.01774 0.02017 Eigenvalues --- 0.02156 0.02294 0.02557 0.02681 0.02973 Eigenvalues --- 0.03963 0.04196 0.04227 0.04360 0.04686 Eigenvalues --- 0.06896 0.07786 0.08371 0.08403 0.08474 Eigenvalues --- 0.08732 0.09223 0.10223 0.10379 0.10707 Eigenvalues --- 0.11010 0.11150 0.12306 0.13182 0.17373 Eigenvalues --- 0.17425 0.19305 0.19610 0.25097 0.28052 Eigenvalues --- 0.30388 0.30843 0.31714 0.31949 0.32136 Eigenvalues --- 0.33796 0.35374 0.35816 0.35907 0.36694 Eigenvalues --- 0.37557 0.37596 0.39846 0.40044 0.40406 Eigenvalues --- 0.43161 0.44680 0.50259 0.51918 0.61788 Eigenvalues --- 0.71261 1.17507 1.187161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01671 -0.11728 -0.01555 0.41192 0.13911 R6 R7 R8 R9 R10 1 -0.01671 -0.11727 -0.01555 0.41190 0.13907 R11 R12 R13 R14 R15 1 0.22066 0.22064 0.00208 0.08696 0.13011 R16 R17 R18 R19 R20 1 0.00208 0.13014 0.00009 0.00238 0.00667 R21 R22 R23 R24 R25 1 0.04367 0.00009 0.00238 0.04369 -0.00158 R26 R27 R28 R29 R30 1 0.00004 0.00348 -0.12395 -0.01856 0.00348 R31 R32 R33 A1 A2 1 0.00004 -0.01856 -0.00158 0.02102 0.00697 A3 A4 A5 A6 A7 1 0.05532 0.02102 0.00696 0.05530 0.01895 A8 A9 A10 A11 A12 1 0.01126 -0.03393 0.01127 0.01895 -0.03393 A13 A14 A15 A16 A17 1 -0.00724 -0.00596 0.00692 0.00705 -0.00259 A18 A19 A20 A21 A22 1 0.00171 0.00692 -0.00725 -0.00596 -0.00259 A23 A24 A25 A26 A27 1 0.00171 0.00704 0.00683 0.00633 -0.01323 A28 A29 A30 A31 A32 1 0.02030 0.03098 0.05903 -0.01300 0.02030 A33 A34 A35 A36 A37 1 0.05903 0.03099 -0.01323 0.00633 0.00683 D1 D2 D3 D4 D5 1 0.08163 0.05108 -0.12283 -0.15338 -0.08523 D6 D7 D8 D9 D10 1 -0.08402 -0.08130 0.11401 0.11522 0.11794 D11 D12 D13 D14 D15 1 -0.05107 -0.08163 0.15338 0.12282 0.08130 D16 D17 D18 D19 D20 1 0.08523 0.08403 -0.11794 -0.11401 -0.11521 D21 D22 D23 D24 D25 1 0.00001 0.02600 -0.02599 0.00000 0.00000 D26 D27 D28 D29 D30 1 -0.00650 0.00147 0.00650 -0.00001 0.00797 D31 D32 D33 D34 D35 1 -0.00148 -0.00798 -0.00001 0.04098 -0.15387 D36 D37 D38 D39 D40 1 0.02973 -0.16512 -0.05764 -0.04879 0.00001 D41 D42 D43 D44 D45 1 -0.19430 0.19432 0.00001 0.04880 0.05764 D46 D47 D48 D49 1 -0.02974 -0.04098 0.16510 0.15386 RFO step: Lambda0=2.197924829D-03 Lambda=-6.58787836D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01973673 RMS(Int)= 0.00052478 Iteration 2 RMS(Cart)= 0.00053423 RMS(Int)= 0.00026535 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00026535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08308 0.00104 0.00000 -0.00018 -0.00009 2.08299 R2 2.66360 0.00075 0.00000 -0.02870 -0.02872 2.63489 R3 2.81666 0.00062 0.00000 -0.00229 -0.00231 2.81435 R4 4.04475 -0.00537 0.00000 0.06054 0.06037 4.10512 R5 4.62444 -0.00285 0.00000 -0.03125 -0.03113 4.59331 R6 2.08308 0.00104 0.00000 -0.00018 -0.00009 2.08299 R7 2.66359 0.00075 0.00000 -0.02867 -0.02869 2.63490 R8 2.81664 0.00062 0.00000 -0.00226 -0.00228 2.81436 R9 4.04484 -0.00537 0.00000 0.06025 0.06009 4.10493 R10 4.62455 -0.00285 0.00000 -0.03148 -0.03136 4.59319 R11 4.80268 -0.00224 0.00000 0.03408 0.03391 4.83659 R12 4.80257 -0.00224 0.00000 0.03430 0.03414 4.83671 R13 2.07740 0.00000 0.00000 0.00055 0.00055 2.07795 R14 2.61250 0.00133 0.00000 0.02354 0.02366 2.63616 R15 4.99551 -0.00282 0.00000 -0.01693 -0.01679 4.97871 R16 2.07739 0.00000 0.00000 0.00055 0.00055 2.07795 R17 4.99548 -0.00283 0.00000 -0.01681 -0.01668 4.97880 R18 2.12758 -0.00002 0.00000 0.00074 0.00074 2.12831 R19 2.12410 -0.00031 0.00000 0.00002 0.00003 2.12414 R20 2.87688 -0.00039 0.00000 -0.00066 -0.00062 2.87626 R21 4.60035 -0.00126 0.00000 -0.03818 -0.03812 4.56223 R22 2.12757 -0.00002 0.00000 0.00074 0.00074 2.12831 R23 2.12411 -0.00031 0.00000 0.00001 0.00003 2.12414 R24 4.59943 -0.00125 0.00000 -0.03726 -0.03720 4.56223 R25 2.30740 -0.00010 0.00000 -0.00069 -0.00069 2.30671 R26 2.80893 0.00032 0.00000 0.00154 0.00162 2.81055 R27 2.66281 0.00020 0.00000 0.00118 0.00096 2.66378 R28 2.69518 0.00021 0.00000 -0.03050 -0.03040 2.66479 R29 2.06560 0.00150 0.00000 -0.00207 -0.00212 2.06348 R30 2.66281 0.00019 0.00000 0.00119 0.00097 2.66378 R31 2.80894 0.00032 0.00000 0.00152 0.00160 2.81054 R32 2.06560 0.00150 0.00000 -0.00208 -0.00213 2.06347 R33 2.30740 -0.00010 0.00000 -0.00069 -0.00069 2.30671 A1 2.09569 -0.00003 0.00000 0.00783 0.00748 2.10318 A2 2.02437 -0.00009 0.00000 -0.00205 -0.00252 2.02186 A3 2.07466 -0.00065 0.00000 0.01598 0.01536 2.09002 A4 2.09569 -0.00003 0.00000 0.00782 0.00748 2.10317 A5 2.02437 -0.00009 0.00000 -0.00206 -0.00253 2.02185 A6 2.07472 -0.00065 0.00000 0.01590 0.01529 2.09001 A7 2.10050 0.00006 0.00000 0.00643 0.00636 2.10686 A8 2.05817 -0.00021 0.00000 0.00349 0.00338 2.06155 A9 2.11445 0.00015 0.00000 -0.01288 -0.01292 2.10154 A10 2.05815 -0.00022 0.00000 0.00350 0.00340 2.06155 A11 2.10051 0.00006 0.00000 0.00642 0.00636 2.10687 A12 2.11446 0.00015 0.00000 -0.01289 -0.01292 2.10154 A13 1.87727 -0.00030 0.00000 -0.00428 -0.00423 1.87304 A14 1.92166 0.00056 0.00000 0.00276 0.00275 1.92441 A15 1.97787 0.00018 0.00000 0.00301 0.00290 1.98076 A16 1.85638 -0.00027 0.00000 -0.00157 -0.00157 1.85481 A17 1.90607 0.00010 0.00000 -0.00118 -0.00123 1.90483 A18 1.92009 -0.00030 0.00000 0.00081 0.00091 1.92101 A19 1.97786 0.00018 0.00000 0.00302 0.00290 1.98077 A20 1.87730 -0.00030 0.00000 -0.00431 -0.00426 1.87304 A21 1.92162 0.00056 0.00000 0.00280 0.00279 1.92442 A22 1.90609 0.00010 0.00000 -0.00121 -0.00126 1.90483 A23 1.92007 -0.00030 0.00000 0.00083 0.00093 1.92100 A24 1.85639 -0.00027 0.00000 -0.00159 -0.00158 1.85481 A25 2.35258 0.00001 0.00000 0.00159 0.00149 2.35407 A26 2.02350 0.00008 0.00000 0.00221 0.00210 2.02560 A27 1.90707 -0.00008 0.00000 -0.00374 -0.00355 1.90352 A28 1.86232 0.00002 0.00000 0.00508 0.00495 1.86728 A29 2.09455 -0.00044 0.00000 0.00950 0.00825 2.10280 A30 2.17439 -0.00046 0.00000 0.02342 0.02241 2.19680 A31 1.88576 0.00012 0.00000 -0.00263 -0.00275 1.88301 A32 1.86230 0.00002 0.00000 0.00511 0.00498 1.86728 A33 2.17439 -0.00046 0.00000 0.02344 0.02243 2.19681 A34 2.09456 -0.00044 0.00000 0.00951 0.00826 2.10282 A35 1.90708 -0.00009 0.00000 -0.00375 -0.00356 1.90352 A36 2.02350 0.00008 0.00000 0.00220 0.00209 2.02559 A37 2.35257 0.00001 0.00000 0.00161 0.00150 2.35407 D1 -2.96139 -0.00083 0.00000 0.01453 0.01466 -2.94674 D2 0.02997 -0.00086 0.00000 -0.00856 -0.00851 0.02146 D3 0.63698 0.00107 0.00000 -0.03789 -0.03801 0.59897 D4 -2.65484 0.00104 0.00000 -0.06098 -0.06118 -2.71602 D5 -1.20386 0.00068 0.00000 -0.01894 -0.01888 -1.22274 D6 0.81196 0.00049 0.00000 -0.02174 -0.02166 0.79031 D7 2.97073 0.00066 0.00000 -0.01638 -0.01622 2.95451 D8 1.49920 -0.00112 0.00000 0.03368 0.03372 1.53291 D9 -2.76817 -0.00131 0.00000 0.03088 0.03094 -2.73723 D10 -0.60940 -0.00114 0.00000 0.03624 0.03638 -0.57302 D11 -0.03005 0.00086 0.00000 0.00871 0.00866 -0.02138 D12 2.96134 0.00083 0.00000 -0.01440 -0.01452 2.94682 D13 2.65489 -0.00104 0.00000 0.06091 0.06111 2.71600 D14 -0.63691 -0.00107 0.00000 0.03781 0.03793 -0.59899 D15 -2.97090 -0.00066 0.00000 0.01648 0.01632 -2.95458 D16 1.20364 -0.00068 0.00000 0.01908 0.01903 1.22267 D17 -0.81219 -0.00049 0.00000 0.02190 0.02181 -0.79038 D18 0.60912 0.00114 0.00000 -0.03593 -0.03607 0.57305 D19 -1.49953 0.00112 0.00000 -0.03333 -0.03336 -1.53289 D20 2.76783 0.00131 0.00000 -0.03052 -0.03057 2.73725 D21 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D22 -2.99009 0.00004 0.00000 0.02152 0.02136 -2.96874 D23 2.99014 -0.00004 0.00000 -0.02154 -0.02137 2.96876 D24 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D25 0.00018 0.00000 0.00000 -0.00020 -0.00020 -0.00002 D26 2.09249 -0.00019 0.00000 -0.00454 -0.00459 2.08789 D27 -2.15938 -0.00063 0.00000 -0.00669 -0.00670 -2.16608 D28 -2.09206 0.00019 0.00000 0.00409 0.00414 -2.08792 D29 0.00024 0.00000 0.00000 -0.00025 -0.00025 -0.00001 D30 2.03156 -0.00044 0.00000 -0.00240 -0.00236 2.02920 D31 2.15981 0.00063 0.00000 0.00621 0.00622 2.16604 D32 -2.03107 0.00044 0.00000 0.00187 0.00183 -2.02924 D33 0.00026 0.00000 0.00000 -0.00028 -0.00028 -0.00002 D34 3.13828 -0.00058 0.00000 -0.00790 -0.00788 3.13040 D35 0.53680 0.00095 0.00000 -0.07605 -0.07608 0.46072 D36 -0.01241 -0.00020 0.00000 0.00165 0.00166 -0.01075 D37 -2.61389 0.00133 0.00000 -0.06651 -0.06654 -2.68044 D38 -3.12848 0.00063 0.00000 0.00468 0.00467 -3.12381 D39 0.02030 0.00033 0.00000 -0.00286 -0.00286 0.01743 D40 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00003 D41 -2.57017 0.00160 0.00000 -0.06625 -0.06690 -2.63707 D42 2.57007 -0.00160 0.00000 0.06634 0.06699 2.63706 D43 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00004 D44 -0.02034 -0.00033 0.00000 0.00292 0.00292 -0.01741 D45 3.12841 -0.00063 0.00000 -0.00459 -0.00458 3.12384 D46 0.01251 0.00020 0.00000 -0.00181 -0.00182 0.01070 D47 -3.13815 0.00058 0.00000 0.00770 0.00769 -3.13046 D48 2.61397 -0.00133 0.00000 0.06644 0.06648 2.68045 D49 -0.53669 -0.00095 0.00000 0.07595 0.07598 -0.46071 Item Value Threshold Converged? Maximum Force 0.005374 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.098118 0.001800 NO RMS Displacement 0.019717 0.001200 NO Predicted change in Energy= 8.052907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044327 0.001001 -0.007396 2 6 0 -0.044229 0.000861 2.701861 3 1 0 0.146882 -0.014316 3.787332 4 1 0 0.146792 -0.014068 -1.092864 5 6 0 -0.298703 1.204051 2.044796 6 1 0 -0.332418 2.151755 2.601434 7 6 0 -0.298745 1.204121 0.649801 8 1 0 -0.332479 2.151883 0.093262 9 6 0 -0.518530 -1.279942 0.586153 10 1 0 -1.568521 -1.452104 0.216921 11 1 0 0.095753 -2.138637 0.200438 12 6 0 -0.518488 -1.280019 2.108205 13 1 0 -1.568458 -1.452202 2.477479 14 1 0 0.095801 -2.138767 2.493796 15 8 0 2.552812 -1.954512 3.565552 16 6 0 2.395912 -1.405334 2.486761 17 6 0 2.028365 -0.031232 2.052300 18 8 0 2.596436 -2.210346 1.347136 19 6 0 2.028372 -0.031173 0.642155 20 1 0 2.241447 0.827586 2.692120 21 6 0 2.395878 -1.405241 0.207578 22 1 0 2.241423 0.827697 0.002401 23 8 0 2.552720 -1.954348 -0.871257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709257 0.000000 3 H 3.799573 1.102271 0.000000 4 H 1.102269 3.799560 4.880197 0.000000 5 C 2.392390 1.394331 2.172417 3.395172 0.000000 6 H 3.393337 2.172438 2.515542 4.309092 1.099603 7 C 1.394322 2.392397 3.395184 2.172411 1.394995 8 H 2.172432 3.393343 4.309102 2.515540 2.169795 9 C 1.489290 2.518261 3.506014 2.205491 2.888977 10 H 2.117781 3.257222 4.213986 2.593411 3.465360 11 H 2.154267 3.294566 4.169073 2.487776 3.838075 12 C 2.518254 1.489296 2.205491 3.506006 2.494580 13 H 3.257204 2.117786 2.593381 4.213985 2.975765 14 H 3.294571 2.154276 2.487797 4.169062 3.395830 15 O 4.830643 3.363639 3.098717 5.590626 4.518889 16 C 3.762095 2.824524 2.946957 4.450604 3.776926 17 C 2.922232 2.172235 2.559414 3.665061 2.634620 18 O 3.701140 3.701057 4.096025 4.096095 4.530636 19 C 2.172334 2.922172 3.665028 2.559478 2.984704 20 H 3.632546 2.430614 2.509082 4.407047 2.648229 21 C 2.824593 3.762006 4.450538 2.947015 4.176666 22 H 2.430674 3.632485 4.407016 2.509114 3.281045 23 O 3.363673 4.830544 5.590549 3.098755 5.158436 6 7 8 9 10 6 H 0.000000 7 C 2.169796 0.000000 8 H 2.508172 1.099603 0.000000 9 C 3.984037 2.494580 3.472029 0.000000 10 H 4.494625 2.975776 3.812061 1.126255 0.000000 11 H 4.935138 3.395819 4.313170 1.124045 1.800390 12 C 3.472027 2.888976 3.984037 1.522052 2.170054 13 H 3.812043 3.465347 4.494616 2.170055 2.260558 14 H 4.313182 3.838083 4.935146 2.180386 2.902694 15 O 5.110334 5.158483 6.102801 4.331860 5.333959 16 C 4.484397 4.176704 5.082002 3.481668 4.568489 17 C 3.261944 2.984718 3.765290 3.193046 4.280780 18 O 5.401794 4.530666 5.401832 3.338827 4.381687 19 C 3.765273 2.634670 3.261999 2.837124 3.890694 20 H 2.895934 3.281070 3.890105 4.061312 5.083252 21 C 5.081965 3.776946 4.484432 2.941563 3.964686 22 H 3.890085 2.648259 2.895980 3.521399 4.445130 23 O 6.102761 4.518894 5.110363 3.465753 4.291970 11 12 13 14 15 11 H 0.000000 12 C 2.180388 0.000000 13 H 2.902707 1.126254 0.000000 14 H 2.293358 1.124045 1.800388 0.000000 15 O 4.170735 3.465787 4.291979 2.686915 0.000000 16 C 3.325018 2.941553 3.964659 2.414226 1.220657 17 C 3.406691 2.837085 3.890639 2.893341 2.502795 18 O 2.751995 3.338784 4.381643 2.751931 2.233544 19 C 2.893361 3.193025 4.280762 3.406663 3.538434 20 H 4.428427 3.521392 4.445097 3.666385 2.932559 21 C 2.414228 3.481607 4.568437 3.324936 3.406217 22 H 3.666369 4.061278 5.083222 4.428391 4.531412 23 O 2.686853 4.331770 5.333882 4.170616 4.436809 16 17 18 19 20 16 C 0.000000 17 C 1.487280 0.000000 18 O 1.409609 2.359767 0.000000 19 C 2.329371 1.410145 2.359765 0.000000 20 H 2.247657 1.091945 3.341262 2.232761 0.000000 21 C 2.279182 2.329370 1.409613 1.487273 3.343997 22 H 3.344000 2.232765 3.341265 1.091941 2.689719 23 O 3.406214 3.538434 2.233544 2.502791 4.531414 21 22 23 21 C 0.000000 22 H 2.247658 0.000000 23 O 1.220658 2.932569 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368817 1.354600 0.135526 2 6 0 1.368660 -1.354656 0.135555 3 1 0 1.208008 -2.440127 0.030933 4 1 0 1.208220 2.440070 0.030830 5 6 0 2.304556 -0.697583 -0.662262 6 1 0 2.909654 -1.254214 -1.392430 7 6 0 2.304630 0.697412 -0.662280 8 1 0 2.909774 1.253958 -1.392474 9 6 0 0.962702 0.761041 1.439650 10 1 0 1.689399 1.130267 2.216847 11 1 0 -0.047979 1.146751 1.744984 12 6 0 0.962625 -0.761012 1.439673 13 1 0 1.689294 -1.130290 2.216869 14 1 0 -0.048091 -1.146607 1.745038 15 8 0 -1.882001 -2.218354 0.099546 16 6 0 -1.422546 -1.139559 -0.239730 17 6 0 -0.292769 -0.705089 -1.103929 18 8 0 -2.072700 0.000059 0.275603 19 6 0 -0.292742 0.705055 -1.103969 20 1 0 0.062576 -1.344902 -1.914308 21 6 0 -1.422468 1.139623 -0.239764 22 1 0 0.062657 1.344817 -1.914359 23 8 0 -1.881838 2.218455 0.099508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195783 0.8827094 0.6769769 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.9083229509 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 228.183804 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.149D+00 DiagD=T ESCF= 46.857968 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.550D-01 DiagD=T ESCF= 8.000207 Diff=-0.389D+02 RMSDP= 0.255D-01. It= 4 PL= 0.333D-01 DiagD=F ESCF= -3.218572 Diff=-0.112D+02 RMSDP= 0.587D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.196395 Diff= 0.202D+01 RMSDP= 0.249D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.317169 Diff=-0.121D+00 RMSDP= 0.340D-02. It= 7 PL= 0.363D-02 DiagD=F ESCF= -1.458352 Diff=-0.141D+00 RMSDP= 0.302D-03. It= 8 PL= 0.135D-02 DiagD=F ESCF= -1.372795 Diff= 0.856D-01 RMSDP= 0.193D-03. It= 9 PL= 0.841D-03 DiagD=F ESCF= -1.373471 Diff=-0.676D-03 RMSDP= 0.254D-03. It= 10 PL= 0.191D-03 DiagD=F ESCF= -1.374225 Diff=-0.754D-03 RMSDP= 0.399D-04. It= 11 PL= 0.925D-04 DiagD=F ESCF= -1.373839 Diff= 0.386D-03 RMSDP= 0.251D-04. It= 12 PL= 0.681D-04 DiagD=F ESCF= -1.373849 Diff=-0.103D-04 RMSDP= 0.416D-04. It= 13 PL= 0.162D-04 DiagD=F ESCF= -1.373868 Diff=-0.186D-04 RMSDP= 0.759D-05. It= 14 PL= 0.133D-04 DiagD=F ESCF= -1.373859 Diff= 0.872D-05 RMSDP= 0.506D-05. It= 15 PL= 0.909D-05 DiagD=F ESCF= -1.373859 Diff=-0.393D-06 RMSDP= 0.103D-04. It= 16 PL= 0.170D-05 DiagD=F ESCF= -1.373861 Diff=-0.105D-05 RMSDP= 0.140D-05. It= 17 PL= 0.239D-05 DiagD=F ESCF= -1.373860 Diff= 0.585D-06 RMSDP= 0.857D-06. It= 18 PL= 0.155D-05 DiagD=F ESCF= -1.373860 Diff=-0.115D-07 RMSDP= 0.161D-05. It= 19 PL= 0.381D-06 DiagD=F ESCF= -1.373860 Diff=-0.265D-07 RMSDP= 0.274D-06. 4-point extrapolation. It= 20 PL= 0.479D-06 DiagD=F ESCF= -1.373860 Diff= 0.132D-07 RMSDP= 0.177D-06. It= 21 PL= 0.398D-06 DiagD=F ESCF= -1.373860 Diff= 0.875D-09 RMSDP= 0.975D-06. It= 22 PL= 0.353D-06 DiagD=F ESCF= -1.373860 Diff=-0.930D-08 RMSDP= 0.106D-06. It= 23 PL= 0.179D-06 DiagD=F ESCF= -1.373860 Diff= 0.758D-08 RMSDP= 0.102D-06. It= 24 PL= 0.139D-06 DiagD=F ESCF= -1.373860 Diff=-0.127D-09 RMSDP= 0.202D-06. It= 25 PL= 0.553D-07 DiagD=F ESCF= -1.373860 Diff=-0.366D-09 RMSDP= 0.290D-07. Energy= -0.050489412225 NIter= 26. Dipole moment= 2.069298 -0.000084 -0.704661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212229 0.000251194 -0.000505611 2 6 0.000204896 0.000252268 0.000504097 3 1 -0.000061971 0.000049799 0.000015721 4 1 -0.000063142 0.000049615 -0.000017310 5 6 0.000218855 0.000073472 0.002150822 6 1 -0.000164983 -0.000010209 0.000025016 7 6 0.000220154 0.000076705 -0.002148163 8 1 -0.000165298 -0.000010236 -0.000024955 9 6 -0.000164870 -0.000173309 0.000075351 10 1 0.000031748 -0.000001047 -0.000009706 11 1 -0.000010569 -0.000005915 0.000054457 12 6 -0.000163851 -0.000172539 -0.000073992 13 1 0.000031464 -0.000000709 0.000009597 14 1 -0.000010415 -0.000005110 -0.000054471 15 8 0.000049135 0.000127387 -0.000110872 16 6 0.000055024 -0.000676608 0.000591544 17 6 0.000003270 0.000112298 -0.000512789 18 8 0.000156152 -0.000050634 -0.000000227 19 6 -0.000002715 0.000110820 0.000513893 20 1 -0.000239964 0.000275937 0.000399586 21 6 0.000056262 -0.000677035 -0.000592213 22 1 -0.000240901 0.000276633 -0.000400459 23 8 0.000049490 0.000127225 0.000110686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150822 RMS 0.000436165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002205746 RMS 0.000257904 Search for a saddle point. Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.05429 0.00107 0.00261 0.00842 0.00988 Eigenvalues --- 0.01022 0.01297 0.01337 0.01773 0.02015 Eigenvalues --- 0.02123 0.02357 0.02553 0.02680 0.02971 Eigenvalues --- 0.03963 0.04197 0.04226 0.04353 0.04701 Eigenvalues --- 0.06889 0.07764 0.08334 0.08400 0.08439 Eigenvalues --- 0.08716 0.09208 0.10203 0.10339 0.10693 Eigenvalues --- 0.10980 0.11131 0.12304 0.13181 0.17363 Eigenvalues --- 0.17423 0.19293 0.19597 0.25073 0.28039 Eigenvalues --- 0.30384 0.30840 0.31714 0.31944 0.32133 Eigenvalues --- 0.33779 0.35350 0.35814 0.35905 0.36690 Eigenvalues --- 0.37546 0.37577 0.39842 0.40039 0.40402 Eigenvalues --- 0.43142 0.44671 0.50244 0.51891 0.61773 Eigenvalues --- 0.71145 1.17507 1.187161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01660 -0.11874 -0.01384 0.40911 0.12745 R6 R7 R8 R9 R10 1 -0.01661 -0.11875 -0.01386 0.40919 0.12748 R11 R12 R13 R14 R15 1 0.22203 0.22197 0.00163 0.09730 0.13223 R16 R17 R18 R19 R20 1 0.00163 0.13221 -0.00025 0.00243 0.00723 R21 R22 R23 R24 R25 1 0.04601 -0.00025 0.00243 0.04604 -0.00233 R26 R27 R28 R29 R30 1 0.00456 0.00268 -0.12431 -0.01565 0.00267 R31 R32 R33 A1 A2 1 0.00457 -0.01565 -0.00233 0.01825 0.00438 A3 A4 A5 A6 A7 1 0.04979 0.01826 0.00439 0.04980 0.02048 A8 A9 A10 A11 A12 1 0.01090 -0.03503 0.01091 0.02047 -0.03503 A13 A14 A15 A16 A17 1 -0.00718 -0.00679 0.00772 0.00773 -0.00292 A18 A19 A20 A21 A22 1 0.00132 0.00772 -0.00719 -0.00678 -0.00292 A23 A24 A25 A26 A27 1 0.00132 0.00773 0.00575 0.00711 -0.01286 A28 A29 A30 A31 A32 1 0.01973 0.02169 0.05576 -0.01270 0.01972 A33 A34 A35 A36 A37 1 0.05574 0.02168 -0.01286 0.00711 0.00575 D1 D2 D3 D4 D5 1 0.08133 0.05409 -0.12489 -0.15212 -0.08363 D6 D7 D8 D9 D10 1 -0.08199 -0.07980 0.11581 0.11745 0.11964 D11 D12 D13 D14 D15 1 -0.05412 -0.08137 0.15213 0.12488 0.07983 D16 D17 D18 D19 D20 1 0.08368 0.08204 -0.11964 -0.11579 -0.11743 D21 D22 D23 D24 D25 1 0.00000 0.02144 -0.02145 -0.00001 0.00000 D26 D27 D28 D29 D30 1 -0.00616 0.00222 0.00615 -0.00001 0.00837 D31 D32 D33 D34 D35 1 -0.00222 -0.00839 -0.00001 0.03918 -0.15837 D36 D37 D38 D39 D40 1 0.03130 -0.16625 -0.05732 -0.05111 -0.00001 D41 D42 D43 D44 D45 1 -0.19852 0.19853 0.00003 0.05110 0.05732 D46 D47 D48 D49 1 -0.03128 -0.03916 0.16623 0.15835 RFO step: Lambda0=1.017737393D-06 Lambda=-2.70747252D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00267492 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08299 -0.00012 0.00000 0.00000 0.00000 2.08298 R2 2.63489 -0.00001 0.00000 0.00012 0.00012 2.63501 R3 2.81435 0.00030 0.00000 0.00090 0.00090 2.81525 R4 4.10512 -0.00001 0.00000 -0.00340 -0.00340 4.10172 R5 4.59331 -0.00042 0.00000 -0.01266 -0.01267 4.58064 R6 2.08299 -0.00012 0.00000 -0.00003 -0.00003 2.08296 R7 2.63490 -0.00002 0.00000 0.00005 0.00006 2.63496 R8 2.81436 0.00030 0.00000 0.00085 0.00085 2.81521 R9 4.10493 -0.00001 0.00000 -0.00245 -0.00245 4.10248 R10 4.59319 -0.00042 0.00000 -0.01212 -0.01212 4.58108 R11 4.83659 0.00023 0.00000 0.00128 0.00128 4.83787 R12 4.83671 0.00023 0.00000 0.00057 0.00058 4.83729 R13 2.07795 0.00001 0.00000 -0.00022 -0.00022 2.07773 R14 2.63616 0.00221 0.00000 0.00313 0.00313 2.63929 R15 4.97871 0.00013 0.00000 -0.00039 -0.00039 4.97832 R16 2.07795 0.00001 0.00000 -0.00022 -0.00022 2.07773 R17 4.97880 0.00013 0.00000 -0.00078 -0.00078 4.97802 R18 2.12831 -0.00003 0.00000 -0.00020 -0.00020 2.12811 R19 2.12414 0.00000 0.00000 -0.00006 -0.00006 2.12408 R20 2.87626 0.00022 0.00000 0.00002 0.00002 2.87628 R21 4.56223 0.00007 0.00000 0.00376 0.00376 4.56599 R22 2.12831 -0.00003 0.00000 -0.00019 -0.00019 2.12812 R23 2.12414 0.00000 0.00000 -0.00006 -0.00006 2.12408 R24 4.56223 0.00007 0.00000 0.00391 0.00391 4.56614 R25 2.30671 -0.00015 0.00000 -0.00030 -0.00030 2.30641 R26 2.81055 0.00065 0.00000 0.00158 0.00158 2.81213 R27 2.66378 0.00023 0.00000 0.00009 0.00009 2.66387 R28 2.66479 0.00026 0.00000 -0.00011 -0.00010 2.66468 R29 2.06348 0.00059 0.00000 0.00104 0.00104 2.06451 R30 2.66378 0.00023 0.00000 0.00005 0.00005 2.66384 R31 2.81054 0.00065 0.00000 0.00165 0.00165 2.81219 R32 2.06347 0.00060 0.00000 0.00107 0.00107 2.06454 R33 2.30671 -0.00015 0.00000 -0.00031 -0.00031 2.30640 A1 2.10318 0.00002 0.00000 -0.00031 -0.00031 2.10287 A2 2.02186 0.00014 0.00000 0.00035 0.00034 2.02220 A3 2.09002 -0.00014 0.00000 -0.00093 -0.00093 2.08910 A4 2.10317 0.00002 0.00000 -0.00027 -0.00027 2.10291 A5 2.02185 0.00014 0.00000 0.00040 0.00039 2.02224 A6 2.09001 -0.00014 0.00000 -0.00085 -0.00085 2.08916 A7 2.10686 0.00005 0.00000 0.00093 0.00092 2.10779 A8 2.06155 -0.00010 0.00000 0.00000 0.00000 2.06155 A9 2.10154 0.00007 0.00000 -0.00031 -0.00032 2.10122 A10 2.06155 -0.00010 0.00000 -0.00001 -0.00001 2.06154 A11 2.10687 0.00005 0.00000 0.00092 0.00092 2.10778 A12 2.10154 0.00007 0.00000 -0.00030 -0.00031 2.10123 A13 1.87304 -0.00007 0.00000 0.00005 0.00005 1.87309 A14 1.92441 -0.00008 0.00000 -0.00032 -0.00032 1.92409 A15 1.98076 0.00025 0.00000 0.00048 0.00048 1.98124 A16 1.85481 0.00005 0.00000 0.00025 0.00025 1.85506 A17 1.90483 -0.00003 0.00000 0.00036 0.00036 1.90520 A18 1.92101 -0.00013 0.00000 -0.00080 -0.00080 1.92020 A19 1.98077 0.00025 0.00000 0.00048 0.00048 1.98124 A20 1.87304 -0.00007 0.00000 0.00005 0.00005 1.87310 A21 1.92442 -0.00008 0.00000 -0.00033 -0.00033 1.92409 A22 1.90483 -0.00003 0.00000 0.00036 0.00036 1.90520 A23 1.92100 -0.00013 0.00000 -0.00079 -0.00079 1.92022 A24 1.85481 0.00005 0.00000 0.00025 0.00025 1.85506 A25 2.35407 -0.00002 0.00000 -0.00034 -0.00034 2.35373 A26 2.02560 0.00009 0.00000 0.00058 0.00057 2.02617 A27 1.90352 -0.00007 0.00000 -0.00024 -0.00024 1.90328 A28 1.86728 -0.00001 0.00000 0.00002 0.00002 1.86730 A29 2.10280 -0.00007 0.00000 -0.00104 -0.00104 2.10176 A30 2.19680 0.00006 0.00000 0.00228 0.00228 2.19908 A31 1.88301 0.00015 0.00000 0.00048 0.00048 1.88349 A32 1.86728 -0.00001 0.00000 -0.00001 -0.00001 1.86727 A33 2.19681 0.00006 0.00000 0.00221 0.00221 2.19902 A34 2.10282 -0.00007 0.00000 -0.00112 -0.00112 2.10170 A35 1.90352 -0.00007 0.00000 -0.00024 -0.00024 1.90328 A36 2.02559 0.00009 0.00000 0.00061 0.00060 2.02620 A37 2.35407 -0.00002 0.00000 -0.00037 -0.00037 2.35370 D1 -2.94674 -0.00001 0.00000 -0.00180 -0.00180 -2.94854 D2 0.02146 0.00012 0.00000 0.00211 0.00211 0.02357 D3 0.59897 -0.00011 0.00000 0.00064 0.00064 0.59961 D4 -2.71602 0.00003 0.00000 0.00455 0.00455 -2.71147 D5 -1.22274 0.00000 0.00000 0.00246 0.00246 -1.22028 D6 0.79031 -0.00002 0.00000 0.00262 0.00262 0.79293 D7 2.95451 -0.00007 0.00000 0.00167 0.00167 2.95618 D8 1.53291 0.00007 0.00000 0.00000 0.00000 1.53291 D9 -2.73723 0.00005 0.00000 0.00016 0.00016 -2.73707 D10 -0.57302 0.00000 0.00000 -0.00079 -0.00079 -0.57381 D11 -0.02138 -0.00013 0.00000 -0.00249 -0.00249 -0.02387 D12 2.94682 0.00001 0.00000 0.00143 0.00143 2.94825 D13 2.71600 -0.00003 0.00000 -0.00443 -0.00443 2.71156 D14 -0.59899 0.00011 0.00000 -0.00051 -0.00051 -0.59950 D15 -2.95458 0.00007 0.00000 -0.00141 -0.00141 -2.95599 D16 1.22267 0.00000 0.00000 -0.00220 -0.00220 1.22047 D17 -0.79038 0.00002 0.00000 -0.00235 -0.00235 -0.79273 D18 0.57305 0.00000 0.00000 0.00058 0.00058 0.57363 D19 -1.53289 -0.00007 0.00000 -0.00021 -0.00021 -1.53310 D20 2.73725 -0.00005 0.00000 -0.00036 -0.00036 2.73689 D21 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D22 -2.96874 -0.00014 0.00000 -0.00408 -0.00408 -2.97281 D23 2.96876 0.00014 0.00000 0.00398 0.00398 2.97274 D24 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D25 -0.00002 0.00000 0.00000 0.00013 0.00013 0.00011 D26 2.08789 0.00005 0.00000 0.00076 0.00076 2.08865 D27 -2.16608 0.00002 0.00000 0.00082 0.00082 -2.16525 D28 -2.08792 -0.00005 0.00000 -0.00050 -0.00050 -2.08842 D29 -0.00001 0.00000 0.00000 0.00013 0.00013 0.00012 D30 2.02920 -0.00003 0.00000 0.00019 0.00019 2.02939 D31 2.16604 -0.00002 0.00000 -0.00056 -0.00056 2.16548 D32 -2.02924 0.00003 0.00000 0.00007 0.00007 -2.02917 D33 -0.00002 0.00000 0.00000 0.00013 0.00013 0.00011 D34 3.13040 -0.00006 0.00000 -0.00241 -0.00242 3.12799 D35 0.46072 -0.00005 0.00000 -0.00549 -0.00549 0.45522 D36 -0.01075 0.00004 0.00000 0.00058 0.00058 -0.01017 D37 -2.68044 0.00005 0.00000 -0.00250 -0.00250 -2.68293 D38 -3.12381 0.00002 0.00000 0.00152 0.00152 -3.12229 D39 0.01743 -0.00006 0.00000 -0.00085 -0.00085 0.01659 D40 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D41 -2.63707 0.00006 0.00000 -0.00179 -0.00179 -2.63886 D42 2.63706 -0.00006 0.00000 0.00200 0.00200 2.63906 D43 -0.00004 0.00000 0.00000 0.00030 0.00030 0.00025 D44 -0.01741 0.00006 0.00000 0.00079 0.00079 -0.01662 D45 3.12384 -0.00002 0.00000 -0.00159 -0.00159 3.12225 D46 0.01070 -0.00004 0.00000 -0.00044 -0.00044 0.01026 D47 -3.13046 0.00006 0.00000 0.00258 0.00259 -3.12788 D48 2.68045 -0.00005 0.00000 0.00229 0.00229 2.68274 D49 -0.46071 0.00005 0.00000 0.00531 0.00531 -0.45540 Item Value Threshold Converged? Maximum Force 0.002206 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.010270 0.001800 NO RMS Displacement 0.002672 0.001200 NO Predicted change in Energy=-1.303675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043353 0.001977 -0.008174 2 6 0 -0.043580 0.001857 2.702765 3 1 0 0.146061 -0.013221 3.788481 4 1 0 0.146158 -0.012985 -1.093924 5 6 0 -0.297771 1.205122 2.045666 6 1 0 -0.335182 2.152769 2.601941 7 6 0 -0.297685 1.205192 0.649017 8 1 0 -0.335054 2.152887 0.092825 9 6 0 -0.519196 -1.278535 0.586181 10 1 0 -1.569035 -1.450042 0.216536 11 1 0 0.094820 -2.137778 0.201351 12 6 0 -0.519239 -1.278624 2.108242 13 1 0 -1.569080 -1.450296 2.477808 14 1 0 0.094852 -2.137840 2.493019 15 8 0 2.558247 -1.955352 3.565771 16 6 0 2.398133 -1.407533 2.486942 17 6 0 2.027290 -0.033501 2.052209 18 8 0 2.601036 -2.211712 1.347091 19 6 0 2.027173 -0.033471 0.642120 20 1 0 2.236486 0.825251 2.694333 21 6 0 2.398031 -1.407505 0.207298 22 1 0 2.236494 0.825303 0.000041 23 8 0 2.558090 -1.955249 -0.871576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710940 0.000000 3 H 3.801408 1.102257 0.000000 4 H 1.102266 3.801456 4.882406 0.000000 5 C 2.393856 1.394360 2.172269 3.396746 0.000000 6 H 3.394669 2.172929 2.516145 4.310638 1.099489 7 C 1.394385 2.393839 3.396716 2.172279 1.396649 8 H 2.172949 3.394654 4.310612 2.516137 2.170999 9 C 1.489764 2.519036 3.506895 2.206143 2.889235 10 H 2.118150 3.258275 4.214831 2.593130 3.465793 11 H 2.154424 3.294581 4.169397 2.489000 3.838048 12 C 2.519052 1.489745 2.206145 3.506916 2.494386 13 H 3.258381 2.118137 2.593214 4.214875 2.975604 14 H 3.294523 2.154405 2.488946 4.169388 3.395537 15 O 4.834516 3.368226 3.104853 5.594973 4.522848 16 C 3.764728 2.827530 2.951261 4.454072 3.780026 17 C 2.921301 2.170939 2.560093 3.665683 2.634414 18 O 3.705396 3.705636 4.101299 4.101144 4.534959 19 C 2.170534 2.921563 3.665868 2.559782 2.984866 20 H 3.630288 2.424201 2.504011 4.407154 2.643394 21 C 2.827264 3.764987 4.454242 2.951067 4.180044 22 H 2.423972 3.630637 4.407416 2.503796 3.278925 23 O 3.368041 4.834756 5.595131 3.104713 5.162770 6 7 8 9 10 6 H 0.000000 7 C 2.170996 0.000000 8 H 2.509116 1.099488 0.000000 9 C 3.983842 2.494376 3.471594 0.000000 10 H 4.493639 2.975506 3.810395 1.126150 0.000000 11 H 4.935233 3.395573 4.313512 1.124015 1.800451 12 C 3.471610 2.889250 3.983855 1.522061 2.170255 13 H 3.810510 3.465911 4.493762 2.170256 2.261271 14 H 4.313481 3.838006 4.935189 2.179791 2.902405 15 O 5.116401 5.162639 6.108206 4.336668 5.339210 16 C 4.489988 4.179920 5.087112 3.484299 4.571101 17 C 3.265464 2.984763 3.768308 3.191228 4.278999 18 O 5.407839 4.534879 5.407730 3.344496 4.387230 19 C 3.768457 2.634255 3.265273 2.835015 3.888509 20 H 2.895568 3.278672 3.891437 4.057586 5.079215 21 C 5.087270 3.779971 4.489906 2.944555 3.967305 22 H 3.891731 2.643397 2.895505 3.516181 4.439157 23 O 6.108368 4.522835 5.116360 3.471698 4.297950 11 12 13 14 15 11 H 0.000000 12 C 2.179781 0.000000 13 H 2.902318 1.126152 0.000000 14 H 2.291668 1.124016 1.800450 0.000000 15 O 4.173856 3.471782 4.298090 2.693030 0.000000 16 C 3.326024 2.944671 3.967454 2.416296 1.220498 17 C 3.404130 2.835186 3.888743 2.890825 2.503258 18 O 2.756684 3.344566 4.387271 2.756731 2.233852 19 C 2.890739 3.191259 4.279040 3.404124 3.538842 20 H 4.425069 3.516221 4.439294 3.661562 2.931670 21 C 2.416219 3.484345 4.571107 3.326040 3.406633 22 H 3.661577 4.057719 5.079378 4.425131 4.533211 23 O 2.692988 4.336713 5.339183 4.173892 4.437347 16 17 18 19 20 16 C 0.000000 17 C 1.488114 0.000000 18 O 1.409657 2.360293 0.000000 19 C 2.330028 1.410089 2.360305 0.000000 20 H 2.248215 1.092493 3.342321 2.234456 0.000000 21 C 2.279644 2.330029 1.409642 1.488145 3.346138 22 H 3.346097 2.234436 3.342290 1.092508 2.694292 23 O 3.406644 3.538839 2.233853 2.503273 4.533246 21 22 23 21 C 0.000000 22 H 2.248218 0.000000 23 O 1.220496 2.931657 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369822 -1.355522 0.134414 2 6 0 -1.370238 1.355418 0.134580 3 1 0 -1.210907 2.441149 0.030797 4 1 0 -1.210417 -2.441256 0.030673 5 6 0 -2.305688 0.698192 -0.663685 6 1 0 -2.913562 1.254380 -1.391710 7 6 0 -2.305503 -0.698457 -0.663759 8 1 0 -2.913247 -1.254737 -1.391820 9 6 0 -0.965654 -0.761088 1.439286 10 1 0 -1.692778 -1.130796 2.215701 11 1 0 0.045118 -1.145795 1.745470 12 6 0 -0.965807 0.760973 1.439345 13 1 0 -1.692917 1.130475 2.215874 14 1 0 0.044920 1.145873 1.745442 15 8 0 1.885247 2.218794 0.097884 16 6 0 1.424279 1.139904 -0.238448 17 6 0 0.292192 0.705020 -1.100850 18 8 0 2.075811 0.000140 0.274951 19 6 0 0.292242 -0.705069 -1.100767 20 1 0 -0.066066 1.347083 -1.908902 21 6 0 1.424441 -1.139740 -0.238351 22 1 0 -0.065784 -1.347209 -1.908881 23 8 0 1.885566 -2.218553 0.098009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198091 0.8812854 0.6757864 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7637641283 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 228.280974 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 46.983097 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.556D-01 DiagD=T ESCF= 7.980039 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.335D-01 DiagD=F ESCF= -3.272023 Diff=-0.113D+02 RMSDP= 0.582D-02. It= 5 PL= 0.128D-01 DiagD=F ESCF= -1.199673 Diff= 0.207D+01 RMSDP= 0.247D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318922 Diff=-0.119D+00 RMSDP= 0.338D-02. It= 7 PL= 0.367D-02 DiagD=F ESCF= -1.458488 Diff=-0.140D+00 RMSDP= 0.295D-03. It= 8 PL= 0.132D-02 DiagD=F ESCF= -1.373244 Diff= 0.852D-01 RMSDP= 0.187D-03. It= 9 PL= 0.852D-03 DiagD=F ESCF= -1.373889 Diff=-0.645D-03 RMSDP= 0.239D-03. It= 10 PL= 0.189D-03 DiagD=F ESCF= -1.374570 Diff=-0.680D-03 RMSDP= 0.353D-04. It= 11 PL= 0.899D-04 DiagD=F ESCF= -1.374212 Diff= 0.358D-03 RMSDP= 0.218D-04. It= 12 PL= 0.671D-04 DiagD=F ESCF= -1.374220 Diff=-0.795D-05 RMSDP= 0.357D-04. It= 13 PL= 0.170D-04 DiagD=F ESCF= -1.374234 Diff=-0.138D-04 RMSDP= 0.630D-05. It= 14 PL= 0.109D-04 DiagD=F ESCF= -1.374227 Diff= 0.663D-05 RMSDP= 0.419D-05. It= 15 PL= 0.738D-05 DiagD=F ESCF= -1.374227 Diff=-0.270D-06 RMSDP= 0.828D-05. It= 16 PL= 0.141D-05 DiagD=F ESCF= -1.374228 Diff=-0.682D-06 RMSDP= 0.120D-05. It= 17 PL= 0.209D-05 DiagD=F ESCF= -1.374228 Diff= 0.367D-06 RMSDP= 0.750D-06. It= 18 PL= 0.136D-05 DiagD=F ESCF= -1.374228 Diff=-0.881D-08 RMSDP= 0.143D-05. It= 19 PL= 0.331D-06 DiagD=F ESCF= -1.374228 Diff=-0.208D-07 RMSDP= 0.236D-06. 4-point extrapolation. It= 20 PL= 0.423D-06 DiagD=F ESCF= -1.374228 Diff= 0.105D-07 RMSDP= 0.151D-06. It= 21 PL= 0.343D-06 DiagD=F ESCF= -1.374228 Diff= 0.795D-09 RMSDP= 0.724D-06. It= 22 PL= 0.272D-06 DiagD=F ESCF= -1.374228 Diff=-0.557D-08 RMSDP= 0.660D-07. Energy= -0.050502923739 NIter= 23. Dipole moment= -2.073534 -0.000208 -0.700047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092943 0.000089617 -0.000021918 2 6 -0.000067652 0.000086949 0.000019198 3 1 -0.000028071 -0.000004756 -0.000014162 4 1 -0.000025129 -0.000005128 0.000018119 5 6 -0.000021188 -0.000037354 0.000221648 6 1 -0.000004000 -0.000006464 0.000004290 7 6 -0.000023457 -0.000042753 -0.000225799 8 1 -0.000004060 -0.000006473 -0.000004455 9 6 0.000043095 0.000023641 -0.000010366 10 1 0.000001307 0.000010005 -0.000001638 11 1 0.000000468 -0.000006250 -0.000006067 12 6 0.000040620 0.000021841 0.000009427 13 1 0.000001670 0.000009801 0.000001597 14 1 0.000001157 -0.000006449 0.000005263 15 8 -0.000029507 -0.000012469 0.000015250 16 6 0.000074972 0.000038225 -0.000026633 17 6 0.000032310 -0.000101748 -0.000107268 18 8 -0.000000214 -0.000017789 0.000000710 19 6 0.000051709 -0.000097120 0.000107971 20 1 0.000001394 0.000019063 0.000011499 21 6 0.000074521 0.000041242 0.000028753 22 1 0.000002719 0.000016772 -0.000009640 23 8 -0.000029720 -0.000012403 -0.000015777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225799 RMS 0.000054840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189394 RMS 0.000031416 Search for a saddle point. Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.05364 0.00109 0.00262 0.00842 0.01014 Eigenvalues --- 0.01116 0.01297 0.01338 0.01773 0.02015 Eigenvalues --- 0.02043 0.02399 0.02648 0.02680 0.02971 Eigenvalues --- 0.03963 0.04197 0.04226 0.04408 0.04705 Eigenvalues --- 0.06888 0.07764 0.08196 0.08401 0.08437 Eigenvalues --- 0.08715 0.09194 0.10091 0.10341 0.10694 Eigenvalues --- 0.10979 0.11135 0.12304 0.13180 0.17363 Eigenvalues --- 0.17422 0.19301 0.19598 0.25072 0.28021 Eigenvalues --- 0.30384 0.30840 0.31713 0.31944 0.32133 Eigenvalues --- 0.33779 0.35337 0.35814 0.35903 0.36690 Eigenvalues --- 0.37453 0.37543 0.39848 0.40039 0.40402 Eigenvalues --- 0.43122 0.44672 0.50144 0.51892 0.61771 Eigenvalues --- 0.71049 1.17507 1.187151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01631 -0.11836 -0.01313 0.40472 0.10297 R6 R7 R8 R9 R10 1 -0.01639 -0.11856 -0.01327 0.40762 0.10462 R11 R12 R13 R14 R15 1 0.22568 0.22350 0.00149 0.09763 0.12975 R16 R17 R18 R19 R20 1 0.00148 0.12857 -0.00049 0.00235 0.00704 R21 R22 R23 R24 R25 1 0.05438 -0.00047 0.00236 0.05490 -0.00250 R26 R27 R28 R29 R30 1 0.00519 0.00249 -0.12499 -0.01620 0.00237 R31 R32 R33 A1 A2 1 0.00541 -0.01609 -0.00251 0.01763 0.00460 A3 A4 A5 A6 A7 1 0.04902 0.01773 0.00472 0.04925 0.02186 A8 A9 A10 A11 A12 1 0.01095 -0.03530 0.01093 0.02184 -0.03527 A13 A14 A15 A16 A17 1 -0.00686 -0.00702 0.00781 0.00785 -0.00184 A18 A19 A20 A21 A22 1 0.00001 0.00781 -0.00686 -0.00705 -0.00184 A23 A24 A25 A26 A27 1 0.00006 0.00784 0.00540 0.00758 -0.01298 A28 A29 A30 A31 A32 1 0.01978 0.02085 0.06071 -0.01253 0.01970 A33 A34 A35 A36 A37 1 0.06050 0.02066 -0.01299 0.00767 0.00532 D1 D2 D3 D4 D5 1 0.07790 0.05780 -0.12351 -0.14361 -0.07873 D6 D7 D8 D9 D10 1 -0.07688 -0.07653 0.11603 0.11788 0.11823 D11 D12 D13 D14 D15 1 -0.05895 -0.07904 0.14398 0.12389 0.07735 D16 D17 D18 D19 D20 1 0.07956 0.07774 -0.11885 -0.11664 -0.11846 D21 D22 D23 D24 D25 1 -0.00016 0.01412 -0.01442 -0.00014 0.00039 D26 D27 D28 D29 D30 1 -0.00455 0.00387 0.00531 0.00037 0.00879 D31 D32 D33 D34 D35 1 -0.00310 -0.00804 0.00039 0.03380 -0.17392 D36 D37 D38 D39 D40 1 0.03179 -0.17593 -0.05322 -0.05163 -0.00026 D41 D42 D43 D44 D45 1 -0.20694 0.20759 0.00091 0.05147 0.05301 D46 D47 D48 D49 1 -0.03134 -0.03328 0.17528 0.17334 RFO step: Lambda0=1.739868336D-07 Lambda=-7.09809894D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063419 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08298 -0.00005 0.00000 -0.00007 -0.00007 2.08291 R2 2.63501 -0.00011 0.00000 -0.00009 -0.00009 2.63492 R3 2.81525 -0.00004 0.00000 -0.00009 -0.00009 2.81515 R4 4.10172 0.00005 0.00000 0.00130 0.00130 4.10302 R5 4.58064 -0.00006 0.00000 0.00012 0.00012 4.58076 R6 2.08296 -0.00004 0.00000 0.00001 0.00001 2.08297 R7 2.63496 -0.00010 0.00000 0.00014 0.00014 2.63510 R8 2.81521 -0.00004 0.00000 0.00007 0.00007 2.81528 R9 4.10248 0.00004 0.00000 -0.00235 -0.00235 4.10013 R10 4.58108 -0.00007 0.00000 -0.00202 -0.00202 4.57906 R11 4.83787 0.00004 0.00000 -0.00103 -0.00103 4.83684 R12 4.83729 0.00004 0.00000 0.00177 0.00177 4.83906 R13 2.07773 0.00000 0.00000 -0.00003 -0.00003 2.07770 R14 2.63929 0.00019 0.00000 0.00016 0.00016 2.63945 R15 4.97832 0.00008 0.00000 0.00038 0.00038 4.97871 R16 2.07773 0.00000 0.00000 -0.00002 -0.00002 2.07771 R17 4.97802 0.00009 0.00000 0.00177 0.00177 4.97979 R18 2.12811 0.00000 0.00000 0.00002 0.00002 2.12813 R19 2.12408 0.00001 0.00000 0.00001 0.00001 2.12409 R20 2.87628 0.00002 0.00000 0.00001 0.00001 2.87629 R21 4.56599 0.00000 0.00000 0.00021 0.00021 4.56621 R22 2.12812 0.00000 0.00000 0.00000 0.00000 2.12812 R23 2.12408 0.00001 0.00000 0.00000 0.00000 2.12408 R24 4.56614 0.00000 0.00000 -0.00024 -0.00024 4.56589 R25 2.30641 0.00002 0.00000 0.00001 0.00001 2.30641 R26 2.81213 -0.00001 0.00000 0.00012 0.00012 2.81225 R27 2.66387 0.00000 0.00000 -0.00007 -0.00007 2.66380 R28 2.66468 -0.00006 0.00000 0.00003 0.00003 2.66471 R29 2.06451 0.00005 0.00000 0.00014 0.00014 2.06465 R30 2.66384 0.00000 0.00000 0.00007 0.00007 2.66391 R31 2.81219 -0.00001 0.00000 -0.00015 -0.00015 2.81203 R32 2.06454 0.00005 0.00000 0.00000 0.00000 2.06454 R33 2.30640 0.00002 0.00000 0.00002 0.00002 2.30642 A1 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A2 2.02220 0.00000 0.00000 -0.00001 -0.00001 2.02220 A3 2.08910 0.00001 0.00000 0.00008 0.00008 2.08918 A4 2.10291 0.00000 0.00000 -0.00016 -0.00016 2.10275 A5 2.02224 0.00000 0.00000 -0.00018 -0.00018 2.02206 A6 2.08916 0.00000 0.00000 -0.00025 -0.00025 2.08891 A7 2.10779 0.00000 0.00000 0.00001 0.00001 2.10779 A8 2.06155 -0.00001 0.00000 -0.00005 -0.00005 2.06149 A9 2.10122 0.00001 0.00000 0.00009 0.00009 2.10131 A10 2.06154 -0.00001 0.00000 -0.00002 -0.00002 2.06152 A11 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A12 2.10123 0.00001 0.00000 0.00005 0.00005 2.10128 A13 1.87309 -0.00001 0.00000 -0.00005 -0.00005 1.87304 A14 1.92409 0.00000 0.00000 0.00001 0.00001 1.92411 A15 1.98124 0.00001 0.00000 0.00000 0.00000 1.98125 A16 1.85506 0.00000 0.00000 -0.00002 -0.00002 1.85504 A17 1.90520 0.00000 0.00000 -0.00003 -0.00003 1.90516 A18 1.92020 0.00000 0.00000 0.00008 0.00008 1.92029 A19 1.98124 0.00001 0.00000 0.00000 0.00000 1.98125 A20 1.87310 -0.00001 0.00000 -0.00007 -0.00007 1.87302 A21 1.92409 0.00000 0.00000 0.00005 0.00005 1.92414 A22 1.90520 0.00000 0.00000 -0.00003 -0.00003 1.90517 A23 1.92022 0.00000 0.00000 0.00004 0.00004 1.92025 A24 1.85506 0.00000 0.00000 0.00001 0.00001 1.85507 A25 2.35373 -0.00001 0.00000 -0.00009 -0.00009 2.35364 A26 2.02617 0.00000 0.00000 0.00006 0.00006 2.02624 A27 1.90328 0.00000 0.00000 0.00003 0.00003 1.90331 A28 1.86730 0.00001 0.00000 -0.00008 -0.00008 1.86722 A29 2.10176 -0.00001 0.00000 -0.00030 -0.00030 2.10146 A30 2.19908 -0.00002 0.00000 -0.00028 -0.00028 2.19880 A31 1.88349 -0.00002 0.00000 -0.00003 -0.00003 1.88346 A32 1.86727 0.00001 0.00000 0.00006 0.00006 1.86733 A33 2.19902 -0.00001 0.00000 0.00001 0.00001 2.19903 A34 2.10170 -0.00001 0.00000 -0.00001 -0.00001 2.10169 A35 1.90328 0.00001 0.00000 0.00003 0.00003 1.90331 A36 2.02620 0.00000 0.00000 -0.00005 -0.00005 2.02615 A37 2.35370 -0.00001 0.00000 0.00002 0.00002 2.35372 D1 -2.94854 0.00000 0.00000 0.00015 0.00015 -2.94838 D2 0.02357 0.00001 0.00000 0.00051 0.00051 0.02409 D3 0.59961 -0.00002 0.00000 -0.00007 -0.00007 0.59954 D4 -2.71147 -0.00001 0.00000 0.00029 0.00029 -2.71118 D5 -1.22028 -0.00001 0.00000 0.00004 0.00004 -1.22023 D6 0.79293 -0.00001 0.00000 -0.00001 -0.00001 0.79292 D7 2.95618 0.00000 0.00000 0.00012 0.00012 2.95630 D8 1.53291 0.00001 0.00000 0.00025 0.00025 1.53317 D9 -2.73707 0.00001 0.00000 0.00021 0.00021 -2.73686 D10 -0.57381 0.00002 0.00000 0.00033 0.00033 -0.57349 D11 -0.02387 -0.00001 0.00000 0.00091 0.00091 -0.02296 D12 2.94825 0.00001 0.00000 0.00122 0.00122 2.94947 D13 2.71156 0.00001 0.00000 -0.00079 -0.00079 2.71077 D14 -0.59950 0.00002 0.00000 -0.00048 -0.00048 -0.59998 D15 -2.95599 0.00000 0.00000 -0.00088 -0.00088 -2.95687 D16 1.22047 0.00001 0.00000 -0.00080 -0.00080 1.21967 D17 -0.79273 0.00001 0.00000 -0.00079 -0.00079 -0.79352 D18 0.57363 -0.00002 0.00000 0.00074 0.00074 0.57437 D19 -1.53310 -0.00001 0.00000 0.00082 0.00082 -1.53227 D20 2.73689 -0.00001 0.00000 0.00083 0.00083 2.73772 D21 -0.00004 0.00000 0.00000 0.00018 0.00018 0.00014 D22 -2.97281 -0.00001 0.00000 -0.00017 -0.00017 -2.97299 D23 2.97274 0.00001 0.00000 0.00049 0.00049 2.97323 D24 -0.00003 0.00000 0.00000 0.00013 0.00013 0.00010 D25 0.00011 0.00000 0.00000 -0.00067 -0.00067 -0.00055 D26 2.08865 -0.00001 0.00000 -0.00078 -0.00078 2.08788 D27 -2.16525 -0.00001 0.00000 -0.00076 -0.00076 -2.16602 D28 -2.08842 0.00001 0.00000 -0.00058 -0.00058 -2.08901 D29 0.00012 0.00000 0.00000 -0.00069 -0.00069 -0.00058 D30 2.02939 0.00000 0.00000 -0.00068 -0.00068 2.02872 D31 2.16548 0.00001 0.00000 -0.00058 -0.00058 2.16490 D32 -2.02917 0.00000 0.00000 -0.00069 -0.00069 -2.02986 D33 0.00011 0.00000 0.00000 -0.00068 -0.00068 -0.00057 D34 3.12799 0.00001 0.00000 0.00054 0.00054 3.12852 D35 0.45522 0.00004 0.00000 0.00184 0.00184 0.45707 D36 -0.01017 -0.00001 0.00000 0.00002 0.00002 -0.01015 D37 -2.68293 0.00002 0.00000 0.00133 0.00133 -2.68160 D38 -3.12229 0.00000 0.00000 -0.00068 -0.00068 -3.12297 D39 0.01659 0.00001 0.00000 -0.00027 -0.00027 0.01632 D40 -0.00006 0.00000 0.00000 0.00022 0.00022 0.00016 D41 -2.63886 0.00003 0.00000 0.00012 0.00012 -2.63874 D42 2.63906 -0.00003 0.00000 -0.00118 -0.00118 2.63788 D43 0.00025 0.00000 0.00000 -0.00128 -0.00128 -0.00102 D44 -0.01662 -0.00001 0.00000 0.00041 0.00041 -0.01621 D45 3.12225 0.00000 0.00000 0.00088 0.00088 3.12313 D46 0.01026 0.00001 0.00000 -0.00039 -0.00039 0.00987 D47 -3.12788 -0.00001 0.00000 -0.00100 -0.00100 -3.12887 D48 2.68274 -0.00002 0.00000 -0.00030 -0.00030 2.68244 D49 -0.45540 -0.00004 0.00000 -0.00090 -0.00090 -0.45630 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002628 0.001800 NO RMS Displacement 0.000634 0.001200 YES Predicted change in Energy=-2.679089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043903 0.002332 -0.008402 2 6 0 -0.042878 0.002265 2.702551 3 1 0 0.146027 -0.012691 3.788401 4 1 0 0.145348 -0.012639 -1.094157 5 6 0 -0.297861 1.205485 2.045515 6 1 0 -0.335769 2.153066 2.601833 7 6 0 -0.298292 1.205485 0.648780 8 1 0 -0.336445 2.153092 0.092509 9 6 0 -0.519060 -1.278289 0.586143 10 1 0 -1.568904 -1.450235 0.216691 11 1 0 0.095212 -2.137322 0.201232 12 6 0 -0.518894 -1.278213 2.108211 13 1 0 -1.568749 -1.449514 2.477906 14 1 0 0.094980 -2.137561 2.493035 15 8 0 2.558094 -1.956240 3.565824 16 6 0 2.398438 -1.408239 2.487015 17 6 0 2.026818 -0.034285 2.052474 18 8 0 2.602263 -2.212014 1.347090 19 6 0 2.027180 -0.034026 0.642371 20 1 0 2.236494 0.824438 2.694603 21 6 0 2.398757 -1.407728 0.207394 22 1 0 2.236260 0.824962 0.000499 23 8 0 2.558579 -1.955417 -0.871554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710954 0.000000 3 H 3.801580 1.102260 0.000000 4 H 1.102226 3.801400 4.882558 0.000000 5 C 2.393877 1.394436 2.172243 3.396733 0.000000 6 H 3.394728 2.172988 2.516063 4.310696 1.099472 7 C 1.394339 2.393941 3.396850 2.172204 1.396735 8 H 2.172909 3.394784 4.310801 2.516086 2.171101 9 C 1.489714 2.519078 3.506927 2.206063 2.889261 10 H 2.118076 3.258529 4.214811 2.593004 3.465976 11 H 2.154395 3.294464 4.169462 2.488940 3.837999 12 C 2.519020 1.489783 2.206061 3.506858 2.494301 13 H 3.258028 2.118115 2.592743 4.214544 2.975086 14 H 3.294786 2.154473 2.489106 4.169626 3.395666 15 O 4.835441 3.368388 3.105639 5.595923 4.523751 16 C 3.765879 2.827720 2.952036 4.455211 3.781072 17 C 2.921718 2.169695 2.559547 3.666290 2.634618 18 O 3.707139 3.706356 4.102452 4.102848 4.536277 19 C 2.171224 2.920754 3.665610 2.560718 2.985132 20 H 3.630744 2.423132 2.503443 4.407753 2.643760 21 C 2.828679 3.765033 4.454720 2.952653 4.180827 22 H 2.424034 3.629379 4.406693 2.504347 3.278515 23 O 3.369084 4.834700 5.595514 3.106062 5.163317 6 7 8 9 10 6 H 0.000000 7 C 2.171113 0.000000 8 H 2.509324 1.099478 0.000000 9 C 3.983818 2.494353 3.471512 0.000000 10 H 4.493696 2.975568 3.810294 1.126159 0.000000 11 H 4.935186 3.395512 4.313444 1.124021 1.800447 12 C 3.471437 2.889180 3.983741 1.522068 2.170244 13 H 3.809749 3.465370 4.493046 2.170239 2.261215 14 H 4.313567 3.838215 4.935418 2.179824 2.902184 15 O 5.117628 5.163777 6.109736 4.336703 5.338993 16 C 4.491322 4.181269 5.088843 3.484537 4.571208 17 C 3.266209 2.985552 3.769760 3.190481 4.278344 18 O 5.409283 4.536535 5.409632 3.345674 4.388250 19 C 3.769137 2.635194 3.266887 2.834553 3.888274 20 H 2.896618 3.279592 3.893100 4.057110 5.078901 21 C 5.088244 3.781240 4.491544 2.945142 3.967900 22 H 3.891804 2.643675 2.896758 3.515456 4.438754 23 O 6.109117 4.523763 5.117659 3.472066 4.298326 11 12 13 14 15 11 H 0.000000 12 C 2.179853 0.000000 13 H 2.902601 1.126151 0.000000 14 H 2.291803 1.124015 1.800454 0.000000 15 O 4.173614 3.471629 4.297810 2.692709 0.000000 16 C 3.325841 2.944694 3.967413 2.416167 1.220501 17 C 3.403081 2.833921 3.887412 2.889612 2.503276 18 O 2.757512 3.345580 4.388336 2.757752 2.233865 19 C 2.889803 3.190483 4.278260 3.403412 3.538836 20 H 4.424252 3.515274 4.438208 3.660620 2.931658 21 C 2.416333 3.484618 4.571442 3.326289 3.406656 22 H 3.660533 4.056682 5.078276 4.424292 4.533233 23 O 2.692980 4.336870 5.339444 4.174082 4.437378 16 17 18 19 20 16 C 0.000000 17 C 1.488179 0.000000 18 O 1.409620 2.360341 0.000000 19 C 2.330023 1.410104 2.360293 0.000000 20 H 2.248147 1.092565 3.342098 2.234374 0.000000 21 C 2.279621 2.330022 1.409679 1.488063 3.345908 22 H 3.346080 2.234452 3.342228 1.092508 2.694105 23 O 3.406616 3.538850 2.233860 2.503218 4.533079 21 22 23 21 C 0.000000 22 H 2.248136 0.000000 23 O 1.220507 2.931701 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371028 1.355340 0.134747 2 6 0 1.369710 -1.355614 0.133849 3 1 0 1.210738 -2.441423 0.030298 4 1 0 1.212145 2.441134 0.031257 5 6 0 2.306035 -0.698642 -0.663732 6 1 0 2.914185 -1.254977 -1.391388 7 6 0 2.306616 0.698093 -0.663302 8 1 0 2.915166 1.254346 -1.390695 9 6 0 0.965937 0.760708 1.439186 10 1 0 1.692818 1.129941 2.216067 11 1 0 -0.044833 1.145755 1.744973 12 6 0 0.965591 -0.761361 1.438841 13 1 0 1.692747 -1.131274 2.215130 14 1 0 -0.045188 -1.146048 1.745028 15 8 0 -1.886131 -2.218324 0.098262 16 6 0 -1.425070 -1.139553 -0.238340 17 6 0 -0.292196 -0.705103 -1.100040 18 8 0 -2.076815 0.000422 0.274214 19 6 0 -0.292082 0.705000 -1.100297 20 1 0 0.065569 -1.347196 -1.908383 21 6 0 -1.424620 1.140067 -0.238666 22 1 0 0.066536 1.346908 -1.908332 23 8 0 -1.885252 2.219054 0.097847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200310 0.8810159 0.6755512 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7453823884 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 228.236326 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.966255 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.555D-01 DiagD=T ESCF= 7.979020 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.264409 Diff=-0.112D+02 RMSDP= 0.582D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.199200 Diff= 0.207D+01 RMSDP= 0.247D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318709 Diff=-0.120D+00 RMSDP= 0.339D-02. It= 7 PL= 0.368D-02 DiagD=F ESCF= -1.459003 Diff=-0.140D+00 RMSDP= 0.297D-03. It= 8 PL= 0.132D-02 DiagD=F ESCF= -1.373243 Diff= 0.858D-01 RMSDP= 0.188D-03. It= 9 PL= 0.853D-03 DiagD=F ESCF= -1.373894 Diff=-0.651D-03 RMSDP= 0.239D-03. It= 10 PL= 0.189D-03 DiagD=F ESCF= -1.374578 Diff=-0.684D-03 RMSDP= 0.354D-04. It= 11 PL= 0.904D-04 DiagD=F ESCF= -1.374219 Diff= 0.360D-03 RMSDP= 0.219D-04. It= 12 PL= 0.673D-04 DiagD=F ESCF= -1.374227 Diff=-0.800D-05 RMSDP= 0.359D-04. It= 13 PL= 0.170D-04 DiagD=F ESCF= -1.374241 Diff=-0.139D-04 RMSDP= 0.632D-05. It= 14 PL= 0.109D-04 DiagD=F ESCF= -1.374234 Diff= 0.669D-05 RMSDP= 0.420D-05. It= 15 PL= 0.740D-05 DiagD=F ESCF= -1.374234 Diff=-0.271D-06 RMSDP= 0.831D-05. It= 16 PL= 0.140D-05 DiagD=F ESCF= -1.374235 Diff=-0.686D-06 RMSDP= 0.120D-05. It= 17 PL= 0.210D-05 DiagD=F ESCF= -1.374234 Diff= 0.370D-06 RMSDP= 0.752D-06. It= 18 PL= 0.137D-05 DiagD=F ESCF= -1.374234 Diff=-0.894D-08 RMSDP= 0.144D-05. It= 19 PL= 0.333D-06 DiagD=F ESCF= -1.374234 Diff=-0.209D-07 RMSDP= 0.236D-06. 4-point extrapolation. It= 20 PL= 0.416D-06 DiagD=F ESCF= -1.374234 Diff= 0.106D-07 RMSDP= 0.151D-06. It= 21 PL= 0.342D-06 DiagD=F ESCF= -1.374234 Diff= 0.748D-09 RMSDP= 0.722D-06. It= 22 PL= 0.269D-06 DiagD=F ESCF= -1.374234 Diff=-0.551D-08 RMSDP= 0.655D-07. Energy= -0.050503174599 NIter= 23. Dipole moment= 2.074226 -0.000658 -0.700065 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024177 0.000017674 -0.000002695 2 6 -0.000071930 0.000028058 0.000012023 3 1 0.000003476 -0.000004179 -0.000011956 4 1 -0.000007821 -0.000002658 -0.000003307 5 6 -0.000017727 -0.000015217 0.000039505 6 1 0.000003191 -0.000000127 0.000000436 7 6 -0.000008724 0.000005268 -0.000023336 8 1 0.000003005 -0.000000112 0.000000238 9 6 0.000009516 -0.000003253 0.000002513 10 1 0.000000709 0.000002352 0.000000403 11 1 0.000000408 -0.000002211 0.000000425 12 6 0.000018710 0.000004122 0.000001541 13 1 -0.000000505 0.000002493 0.000000093 14 1 -0.000000765 -0.000000769 0.000001441 15 8 -0.000008379 -0.000002392 0.000000230 16 6 0.000021129 0.000009898 -0.000005945 17 6 0.000033791 -0.000015937 -0.000007417 18 8 0.000001424 -0.000001482 -0.000002797 19 6 -0.000037392 -0.000034123 0.000005482 20 1 0.000012284 0.000004044 -0.000001612 21 6 0.000021021 -0.000002327 -0.000001859 22 1 0.000007908 0.000013062 -0.000005698 23 8 -0.000007505 -0.000002185 0.000002294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071930 RMS 0.000015322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032399 RMS 0.000007750 Search for a saddle point. Step number 5 out of a maximum of 129 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 Eigenvalues --- -0.05159 0.00171 0.00722 0.00885 0.01013 Eigenvalues --- 0.01040 0.01298 0.01342 0.01773 0.01998 Eigenvalues --- 0.02048 0.02358 0.02673 0.02684 0.02972 Eigenvalues --- 0.03964 0.04196 0.04226 0.04402 0.04706 Eigenvalues --- 0.06889 0.07764 0.08016 0.08401 0.08438 Eigenvalues --- 0.08716 0.09144 0.09939 0.10341 0.10693 Eigenvalues --- 0.10981 0.11135 0.12304 0.13181 0.17363 Eigenvalues --- 0.17423 0.19296 0.19598 0.25073 0.28018 Eigenvalues --- 0.30383 0.30840 0.31711 0.31944 0.32133 Eigenvalues --- 0.33780 0.35329 0.35816 0.35901 0.36693 Eigenvalues --- 0.37411 0.37542 0.39846 0.40041 0.40403 Eigenvalues --- 0.43110 0.44672 0.50103 0.51895 0.61761 Eigenvalues --- 0.71014 1.17507 1.187151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01639 -0.11778 -0.01387 0.42137 0.11404 R6 R7 R8 R9 R10 1 -0.01407 -0.11406 -0.01135 0.38823 0.09287 R11 R12 R13 R14 R15 1 0.21377 0.23693 0.00146 0.09413 0.11613 R16 R17 R18 R19 R20 1 0.00166 0.12855 -0.00040 0.00232 0.00682 R21 R22 R23 R24 R25 1 0.06110 -0.00076 0.00213 0.05491 -0.00263 R26 R27 R28 R29 R30 1 0.00663 0.00164 -0.12406 -0.01633 0.00313 R31 R32 R33 A1 A2 1 0.00392 -0.01901 -0.00241 0.01718 0.00605 A3 A4 A5 A6 A7 1 0.04992 0.01611 0.00480 0.04647 0.02176 A8 A9 A10 A11 A12 1 0.01084 -0.03471 0.01086 0.02213 -0.03522 A13 A14 A15 A16 A17 1 -0.00663 -0.00745 0.00747 0.00796 -0.00084 A18 A19 A20 A21 A22 1 -0.00048 0.00746 -0.00573 -0.00743 -0.00134 A23 A24 A25 A26 A27 1 -0.00065 0.00772 0.00516 0.00829 -0.01345 A28 A29 A30 A31 A32 1 0.01956 0.02065 0.06107 -0.01210 0.01980 A33 A34 A35 A36 A37 1 0.06435 0.02258 -0.01279 0.00718 0.00561 D1 D2 D3 D4 D5 1 0.08456 0.06614 -0.12267 -0.14109 -0.08113 D6 D7 D8 D9 D10 1 -0.07925 -0.08013 0.11877 0.12065 0.11977 D11 D12 D13 D14 D15 1 -0.05290 -0.07042 0.13700 0.11949 0.07093 D16 D17 D18 D19 D20 1 0.07193 0.06983 -0.11249 -0.11149 -0.11359 D21 D22 D23 D24 D25 1 0.00109 0.01369 -0.01068 0.00191 -0.00502 D26 D27 D28 D29 D30 1 -0.00839 -0.00022 -0.00085 -0.00422 0.00394 D31 D32 D33 D34 D35 1 -0.00969 -0.01306 -0.00490 0.03182 -0.17531 D36 D37 D38 D39 D40 1 0.03157 -0.17555 -0.05443 -0.05423 0.00252 D41 D42 D43 D44 D45 1 -0.21641 0.20949 -0.00944 0.05579 0.05639 D46 D47 D48 D49 1 -0.03582 -0.03657 0.18293 0.18218 RFO step: Lambda0=2.628234005D-09 Lambda=-1.69071662D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036608 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08291 0.00000 0.00000 0.00004 0.00004 2.08295 R2 2.63492 0.00000 0.00000 0.00009 0.00009 2.63501 R3 2.81515 0.00000 0.00000 0.00007 0.00007 2.81523 R4 4.10302 -0.00001 0.00000 -0.00138 -0.00138 4.10164 R5 4.58076 -0.00002 0.00000 -0.00089 -0.00089 4.57987 R6 2.08297 -0.00002 0.00000 -0.00005 -0.00005 2.08292 R7 2.63510 -0.00003 0.00000 -0.00011 -0.00011 2.63499 R8 2.81528 -0.00001 0.00000 -0.00007 -0.00007 2.81521 R9 4.10013 0.00002 0.00000 0.00151 0.00151 4.10164 R10 4.57906 0.00000 0.00000 0.00077 0.00077 4.57983 R11 4.83684 0.00001 0.00000 0.00120 0.00120 4.83805 R12 4.83906 0.00000 0.00000 -0.00077 -0.00077 4.83828 R13 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R14 2.63945 0.00003 0.00000 0.00003 0.00003 2.63948 R15 4.97871 0.00003 0.00000 0.00101 0.00101 4.97972 R16 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07771 R17 4.97979 0.00002 0.00000 -0.00028 -0.00028 4.97951 R18 2.12813 0.00000 0.00000 -0.00001 -0.00001 2.12812 R19 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R20 2.87629 0.00000 0.00000 0.00000 0.00000 2.87629 R21 4.56621 0.00000 0.00000 -0.00078 -0.00078 4.56542 R22 2.12812 0.00000 0.00000 0.00002 0.00002 2.12813 R23 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R24 4.56589 0.00000 0.00000 0.00089 0.00089 4.56678 R25 2.30641 0.00000 0.00000 0.00001 0.00001 2.30642 R26 2.81225 0.00000 0.00000 -0.00010 -0.00010 2.81215 R27 2.66380 0.00000 0.00000 0.00005 0.00005 2.66385 R28 2.66471 0.00000 0.00000 0.00000 0.00000 2.66471 R29 2.06465 0.00001 0.00000 -0.00005 -0.00005 2.06460 R30 2.66391 0.00000 0.00000 -0.00006 -0.00006 2.66385 R31 2.81203 0.00001 0.00000 0.00011 0.00011 2.81214 R32 2.06454 0.00002 0.00000 0.00007 0.00007 2.06461 R33 2.30642 0.00000 0.00000 -0.00001 -0.00001 2.30642 A1 2.10287 0.00000 0.00000 -0.00009 -0.00009 2.10278 A2 2.02220 0.00000 0.00000 -0.00012 -0.00012 2.02208 A3 2.08918 0.00000 0.00000 -0.00008 -0.00008 2.08910 A4 2.10275 0.00000 0.00000 0.00008 0.00008 2.10283 A5 2.02206 0.00000 0.00000 0.00006 0.00006 2.02212 A6 2.08891 0.00001 0.00000 0.00008 0.00008 2.08899 A7 2.10779 0.00000 0.00000 0.00003 0.00003 2.10782 A8 2.06149 0.00000 0.00000 0.00000 0.00000 2.06149 A9 2.10131 0.00000 0.00000 -0.00001 -0.00001 2.10130 A10 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A11 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A12 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A13 1.87304 0.00000 0.00000 0.00002 0.00002 1.87307 A14 1.92411 0.00000 0.00000 0.00001 0.00001 1.92411 A15 1.98125 0.00000 0.00000 0.00001 0.00001 1.98126 A16 1.85504 0.00000 0.00000 -0.00002 -0.00002 1.85502 A17 1.90516 0.00000 0.00000 0.00000 0.00000 1.90516 A18 1.92029 0.00000 0.00000 -0.00003 -0.00003 1.92026 A19 1.98125 0.00000 0.00000 -0.00001 -0.00001 1.98124 A20 1.87302 -0.00001 0.00000 -0.00006 -0.00006 1.87297 A21 1.92414 0.00000 0.00000 0.00002 0.00002 1.92415 A22 1.90517 0.00000 0.00000 -0.00001 -0.00001 1.90516 A23 1.92025 0.00000 0.00000 0.00004 0.00004 1.92030 A24 1.85507 0.00000 0.00000 0.00001 0.00001 1.85507 A25 2.35364 0.00000 0.00000 0.00004 0.00004 2.35368 A26 2.02624 0.00000 0.00000 -0.00005 -0.00005 2.02619 A27 1.90331 0.00000 0.00000 0.00001 0.00001 1.90332 A28 1.86722 0.00000 0.00000 0.00004 0.00004 1.86726 A29 2.10146 0.00000 0.00000 0.00006 0.00006 2.10152 A30 2.19880 0.00000 0.00000 0.00007 0.00007 2.19888 A31 1.88346 0.00000 0.00000 0.00000 0.00000 1.88346 A32 1.86733 0.00000 0.00000 -0.00004 -0.00004 1.86729 A33 2.19903 -0.00001 0.00000 -0.00014 -0.00014 2.19889 A34 2.10169 0.00000 0.00000 -0.00012 -0.00012 2.10157 A35 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A36 2.02615 0.00000 0.00000 0.00004 0.00004 2.02619 A37 2.35372 0.00000 0.00000 -0.00004 -0.00004 2.35369 D1 -2.94838 -0.00001 0.00000 -0.00071 -0.00071 -2.94909 D2 0.02409 0.00000 0.00000 -0.00070 -0.00070 0.02339 D3 0.59954 -0.00001 0.00000 0.00012 0.00012 0.59966 D4 -2.71118 -0.00001 0.00000 0.00013 0.00013 -2.71105 D5 -1.22023 0.00000 0.00000 0.00083 0.00083 -1.21940 D6 0.79292 0.00000 0.00000 0.00083 0.00083 0.79375 D7 2.95630 0.00000 0.00000 0.00081 0.00081 2.95711 D8 1.53317 0.00000 0.00000 0.00005 0.00005 1.53321 D9 -2.73686 0.00000 0.00000 0.00004 0.00004 -2.73682 D10 -0.57349 0.00001 0.00000 0.00002 0.00002 -0.57346 D11 -0.02296 0.00000 0.00000 -0.00054 -0.00054 -0.02351 D12 2.94947 0.00000 0.00000 -0.00049 -0.00049 2.94899 D13 2.71077 0.00001 0.00000 0.00007 0.00007 2.71084 D14 -0.59998 0.00001 0.00000 0.00013 0.00013 -0.59985 D15 -2.95687 0.00001 0.00000 0.00061 0.00061 -2.95626 D16 1.21967 0.00001 0.00000 0.00066 0.00066 1.22034 D17 -0.79352 0.00001 0.00000 0.00068 0.00068 -0.79284 D18 0.57437 -0.00001 0.00000 0.00002 0.00002 0.57438 D19 -1.53227 0.00000 0.00000 0.00007 0.00007 -1.53220 D20 2.73772 0.00000 0.00000 0.00009 0.00009 2.73781 D21 0.00014 0.00000 0.00000 -0.00022 -0.00022 -0.00008 D22 -2.97299 0.00000 0.00000 -0.00023 -0.00023 -2.97322 D23 2.97323 0.00000 0.00000 -0.00016 -0.00016 2.97307 D24 0.00010 0.00000 0.00000 -0.00017 -0.00017 -0.00007 D25 -0.00055 0.00000 0.00000 -0.00004 -0.00004 -0.00060 D26 2.08788 0.00000 0.00000 -0.00013 -0.00013 2.08775 D27 -2.16602 0.00000 0.00000 -0.00010 -0.00010 -2.16612 D28 -2.08901 0.00001 0.00000 -0.00008 -0.00008 -2.08909 D29 -0.00058 0.00000 0.00000 -0.00016 -0.00016 -0.00074 D30 2.02872 0.00000 0.00000 -0.00014 -0.00014 2.02858 D31 2.16490 0.00001 0.00000 -0.00004 -0.00004 2.16485 D32 -2.02986 0.00000 0.00000 -0.00013 -0.00013 -2.02999 D33 -0.00057 0.00000 0.00000 -0.00010 -0.00010 -0.00067 D34 3.12852 0.00000 0.00000 0.00068 0.00068 3.12921 D35 0.45707 0.00001 0.00000 0.00035 0.00035 0.45741 D36 -0.01015 0.00000 0.00000 0.00048 0.00048 -0.00967 D37 -2.68160 0.00001 0.00000 0.00014 0.00014 -2.68146 D38 -3.12297 0.00000 0.00000 -0.00057 -0.00057 -3.12354 D39 0.01632 0.00000 0.00000 -0.00041 -0.00041 0.01591 D40 0.00016 0.00000 0.00000 -0.00035 -0.00035 -0.00019 D41 -2.63874 0.00001 0.00000 0.00028 0.00028 -2.63846 D42 2.63788 -0.00001 0.00000 0.00001 0.00001 2.63788 D43 -0.00102 0.00000 0.00000 0.00064 0.00064 -0.00039 D44 -0.01621 0.00000 0.00000 0.00019 0.00019 -0.01603 D45 3.12313 0.00000 0.00000 0.00029 0.00029 3.12342 D46 0.00987 0.00000 0.00000 0.00011 0.00011 0.00998 D47 -3.12887 0.00000 0.00000 -0.00002 -0.00002 -3.12890 D48 2.68244 -0.00001 0.00000 -0.00048 -0.00048 2.68196 D49 -0.45630 -0.00001 0.00000 -0.00062 -0.00062 -0.45692 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001096 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-8.322141D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1022 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3943 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4897 -DE/DX = 0.0 ! ! R4 R(1,19) 2.1712 -DE/DX = 0.0 ! ! R5 R(1,22) 2.424 -DE/DX = 0.0 ! ! R6 R(2,3) 1.1023 -DE/DX = 0.0 ! ! R7 R(2,5) 1.3944 -DE/DX = 0.0 ! ! R8 R(2,12) 1.4898 -DE/DX = 0.0 ! ! R9 R(2,17) 2.1697 -DE/DX = 0.0 ! ! R10 R(2,20) 2.4231 -DE/DX = 0.0 ! ! R11 R(3,17) 2.5595 -DE/DX = 0.0 ! ! R12 R(4,19) 2.5607 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R14 R(5,7) 1.3967 -DE/DX = 0.0 ! ! R15 R(5,17) 2.6346 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0995 -DE/DX = 0.0 ! ! R17 R(7,19) 2.6352 -DE/DX = 0.0 ! ! R18 R(9,10) 1.1262 -DE/DX = 0.0 ! ! R19 R(9,11) 1.124 -DE/DX = 0.0 ! ! R20 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R21 R(11,21) 2.4163 -DE/DX = 0.0 ! ! R22 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R23 R(12,14) 1.124 -DE/DX = 0.0 ! ! R24 R(14,16) 2.4162 -DE/DX = 0.0 ! ! R25 R(15,16) 1.2205 -DE/DX = 0.0 ! ! R26 R(16,17) 1.4882 -DE/DX = 0.0 ! ! R27 R(16,18) 1.4096 -DE/DX = 0.0 ! ! R28 R(17,19) 1.4101 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0926 -DE/DX = 0.0 ! ! R30 R(18,21) 1.4097 -DE/DX = 0.0 ! ! R31 R(19,21) 1.4881 -DE/DX = 0.0 ! ! R32 R(19,22) 1.0925 -DE/DX = 0.0 ! ! R33 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(4,1,7) 120.4857 -DE/DX = 0.0 ! ! A2 A(4,1,9) 115.8633 -DE/DX = 0.0 ! ! A3 A(7,1,9) 119.7011 -DE/DX = 0.0 ! ! A4 A(3,2,5) 120.4785 -DE/DX = 0.0 ! ! A5 A(3,2,12) 115.8554 -DE/DX = 0.0 ! ! A6 A(5,2,12) 119.6856 -DE/DX = 0.0 ! ! A7 A(2,5,6) 120.7677 -DE/DX = 0.0 ! ! A8 A(2,5,7) 118.1149 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.3962 -DE/DX = 0.0 ! ! A10 A(1,7,5) 118.1165 -DE/DX = 0.0 ! ! A11 A(1,7,8) 120.7681 -DE/DX = 0.0 ! ! A12 A(5,7,8) 120.3946 -DE/DX = 0.0 ! ! A13 A(1,9,10) 107.3175 -DE/DX = 0.0 ! ! A14 A(1,9,11) 110.2431 -DE/DX = 0.0 ! ! A15 A(1,9,12) 113.5171 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.2859 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1579 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.0243 -DE/DX = 0.0 ! ! A19 A(2,12,9) 113.5171 -DE/DX = 0.0 ! ! A20 A(2,12,13) 107.3164 -DE/DX = 0.0 ! ! A21 A(2,12,14) 110.2448 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.1579 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.0224 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.2874 -DE/DX = 0.0 ! ! A25 A(15,16,17) 134.8534 -DE/DX = 0.0 ! ! A26 A(15,16,18) 116.0948 -DE/DX = 0.0 ! ! A27 A(17,16,18) 109.0516 -DE/DX = 0.0 ! ! A28 A(16,17,19) 106.9838 -DE/DX = 0.0 ! ! A29 A(16,17,20) 120.4048 -DE/DX = 0.0 ! ! A30 A(19,17,20) 125.9821 -DE/DX = 0.0 ! ! A31 A(16,18,21) 107.9143 -DE/DX = 0.0 ! ! A32 A(17,19,21) 106.99 -DE/DX = 0.0 ! ! A33 A(17,19,22) 125.9951 -DE/DX = 0.0 ! ! A34 A(21,19,22) 120.4178 -DE/DX = 0.0 ! ! A35 A(18,21,19) 109.0516 -DE/DX = 0.0 ! ! A36 A(18,21,23) 116.0898 -DE/DX = 0.0 ! ! A37 A(19,21,23) 134.8585 -DE/DX = 0.0 ! ! D1 D(4,1,7,5) -168.93 -DE/DX = 0.0 ! ! D2 D(4,1,7,8) 1.38 -DE/DX = 0.0 ! ! D3 D(9,1,7,5) 34.3511 -DE/DX = 0.0 ! ! D4 D(9,1,7,8) -155.3389 -DE/DX = 0.0 ! ! D5 D(4,1,9,10) -69.9142 -DE/DX = 0.0 ! ! D6 D(4,1,9,11) 45.4311 -DE/DX = 0.0 ! ! D7 D(4,1,9,12) 169.3834 -DE/DX = 0.0 ! ! D8 D(7,1,9,10) 87.8441 -DE/DX = 0.0 ! ! D9 D(7,1,9,11) -156.8107 -DE/DX = 0.0 ! ! D10 D(7,1,9,12) -32.8583 -DE/DX = 0.0 ! ! D11 D(3,2,5,6) -1.3156 -DE/DX = 0.0 ! ! D12 D(3,2,5,7) 168.9924 -DE/DX = 0.0 ! ! D13 D(12,2,5,6) 155.3157 -DE/DX = 0.0 ! ! D14 D(12,2,5,7) -34.3762 -DE/DX = 0.0 ! ! D15 D(3,2,12,9) -169.4163 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 69.882 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -45.4653 -DE/DX = 0.0 ! ! D18 D(5,2,12,9) 32.9088 -DE/DX = 0.0 ! ! D19 D(5,2,12,13) -87.7928 -DE/DX = 0.0 ! ! D20 D(5,2,12,14) 156.8599 -DE/DX = 0.0 ! ! D21 D(2,5,7,1) 0.008 -DE/DX = 0.0 ! ! D22 D(2,5,7,8) -170.3396 -DE/DX = 0.0 ! ! D23 D(6,5,7,1) 170.3535 -DE/DX = 0.0 ! ! D24 D(6,5,7,8) 0.0059 -DE/DX = 0.0 ! ! D25 D(1,9,12,2) -0.0316 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) 119.6265 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) -124.1036 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) -119.6912 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -0.0331 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 116.2368 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) 124.0396 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -116.3023 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -0.0324 -DE/DX = 0.0 ! ! D34 D(15,16,17,19) 179.2513 -DE/DX = 0.0 ! ! D35 D(15,16,17,20) 26.1879 -DE/DX = 0.0 ! ! D36 D(18,16,17,19) -0.5813 -DE/DX = 0.0 ! ! D37 D(18,16,17,20) -153.6446 -DE/DX = 0.0 ! ! D38 D(15,16,18,21) -178.9329 -DE/DX = 0.0 ! ! D39 D(17,16,18,21) 0.9349 -DE/DX = 0.0 ! ! D40 D(16,17,19,21) 0.0094 -DE/DX = 0.0 ! ! D41 D(16,17,19,22) -151.1885 -DE/DX = 0.0 ! ! D42 D(20,17,19,21) 151.1392 -DE/DX = 0.0 ! ! D43 D(20,17,19,22) -0.0587 -DE/DX = 0.0 ! ! D44 D(16,18,21,19) -0.929 -DE/DX = 0.0 ! ! D45 D(16,18,21,23) 178.9421 -DE/DX = 0.0 ! ! D46 D(17,19,21,18) 0.5654 -DE/DX = 0.0 ! ! D47 D(17,19,21,23) -179.2713 -DE/DX = 0.0 ! ! D48 D(22,19,21,18) 153.6924 -DE/DX = 0.0 ! ! D49 D(22,19,21,23) -26.1443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043903 0.002332 -0.008402 2 6 0 -0.042878 0.002265 2.702551 3 1 0 0.146027 -0.012691 3.788401 4 1 0 0.145348 -0.012639 -1.094157 5 6 0 -0.297861 1.205485 2.045515 6 1 0 -0.335769 2.153066 2.601833 7 6 0 -0.298292 1.205485 0.648780 8 1 0 -0.336445 2.153092 0.092509 9 6 0 -0.519060 -1.278289 0.586143 10 1 0 -1.568904 -1.450235 0.216691 11 1 0 0.095212 -2.137322 0.201232 12 6 0 -0.518894 -1.278213 2.108211 13 1 0 -1.568749 -1.449514 2.477906 14 1 0 0.094980 -2.137561 2.493035 15 8 0 2.558094 -1.956240 3.565824 16 6 0 2.398438 -1.408239 2.487015 17 6 0 2.026818 -0.034285 2.052474 18 8 0 2.602263 -2.212014 1.347090 19 6 0 2.027180 -0.034026 0.642371 20 1 0 2.236494 0.824438 2.694603 21 6 0 2.398757 -1.407728 0.207394 22 1 0 2.236260 0.824962 0.000499 23 8 0 2.558579 -1.955417 -0.871554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710954 0.000000 3 H 3.801580 1.102260 0.000000 4 H 1.102226 3.801400 4.882558 0.000000 5 C 2.393877 1.394436 2.172243 3.396733 0.000000 6 H 3.394728 2.172988 2.516063 4.310696 1.099472 7 C 1.394339 2.393941 3.396850 2.172204 1.396735 8 H 2.172909 3.394784 4.310801 2.516086 2.171101 9 C 1.489714 2.519078 3.506927 2.206063 2.889261 10 H 2.118076 3.258529 4.214811 2.593004 3.465976 11 H 2.154395 3.294464 4.169462 2.488940 3.837999 12 C 2.519020 1.489783 2.206061 3.506858 2.494301 13 H 3.258028 2.118115 2.592743 4.214544 2.975086 14 H 3.294786 2.154473 2.489106 4.169626 3.395666 15 O 4.835441 3.368388 3.105639 5.595923 4.523751 16 C 3.765879 2.827720 2.952036 4.455211 3.781072 17 C 2.921718 2.169695 2.559547 3.666290 2.634618 18 O 3.707139 3.706356 4.102452 4.102848 4.536277 19 C 2.171224 2.920754 3.665610 2.560718 2.985132 20 H 3.630744 2.423132 2.503443 4.407753 2.643760 21 C 2.828679 3.765033 4.454720 2.952653 4.180827 22 H 2.424034 3.629379 4.406693 2.504347 3.278515 23 O 3.369084 4.834700 5.595514 3.106062 5.163317 6 7 8 9 10 6 H 0.000000 7 C 2.171113 0.000000 8 H 2.509324 1.099478 0.000000 9 C 3.983818 2.494353 3.471512 0.000000 10 H 4.493696 2.975568 3.810294 1.126159 0.000000 11 H 4.935186 3.395512 4.313444 1.124021 1.800447 12 C 3.471437 2.889180 3.983741 1.522068 2.170244 13 H 3.809749 3.465370 4.493046 2.170239 2.261215 14 H 4.313567 3.838215 4.935418 2.179824 2.902184 15 O 5.117628 5.163777 6.109736 4.336703 5.338993 16 C 4.491322 4.181269 5.088843 3.484537 4.571208 17 C 3.266209 2.985552 3.769760 3.190481 4.278344 18 O 5.409283 4.536535 5.409632 3.345674 4.388250 19 C 3.769137 2.635194 3.266887 2.834553 3.888274 20 H 2.896618 3.279592 3.893100 4.057110 5.078901 21 C 5.088244 3.781240 4.491544 2.945142 3.967900 22 H 3.891804 2.643675 2.896758 3.515456 4.438754 23 O 6.109117 4.523763 5.117659 3.472066 4.298326 11 12 13 14 15 11 H 0.000000 12 C 2.179853 0.000000 13 H 2.902601 1.126151 0.000000 14 H 2.291803 1.124015 1.800454 0.000000 15 O 4.173614 3.471629 4.297810 2.692709 0.000000 16 C 3.325841 2.944694 3.967413 2.416167 1.220501 17 C 3.403081 2.833921 3.887412 2.889612 2.503276 18 O 2.757512 3.345580 4.388336 2.757752 2.233865 19 C 2.889803 3.190483 4.278260 3.403412 3.538836 20 H 4.424252 3.515274 4.438208 3.660620 2.931658 21 C 2.416333 3.484618 4.571442 3.326289 3.406656 22 H 3.660533 4.056682 5.078276 4.424292 4.533233 23 O 2.692980 4.336870 5.339444 4.174082 4.437378 16 17 18 19 20 16 C 0.000000 17 C 1.488179 0.000000 18 O 1.409620 2.360341 0.000000 19 C 2.330023 1.410104 2.360293 0.000000 20 H 2.248147 1.092565 3.342098 2.234374 0.000000 21 C 2.279621 2.330022 1.409679 1.488063 3.345908 22 H 3.346080 2.234452 3.342228 1.092508 2.694105 23 O 3.406616 3.538850 2.233860 2.503218 4.533079 21 22 23 21 C 0.000000 22 H 2.248136 0.000000 23 O 1.220507 2.931701 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371028 1.355340 0.134747 2 6 0 1.369710 -1.355614 0.133849 3 1 0 1.210738 -2.441423 0.030298 4 1 0 1.212145 2.441134 0.031257 5 6 0 2.306035 -0.698642 -0.663732 6 1 0 2.914185 -1.254977 -1.391388 7 6 0 2.306616 0.698093 -0.663302 8 1 0 2.915166 1.254346 -1.390695 9 6 0 0.965937 0.760708 1.439186 10 1 0 1.692818 1.129941 2.216067 11 1 0 -0.044833 1.145755 1.744973 12 6 0 0.965591 -0.761361 1.438841 13 1 0 1.692747 -1.131274 2.215130 14 1 0 -0.045188 -1.146048 1.745028 15 8 0 -1.886131 -2.218324 0.098262 16 6 0 -1.425070 -1.139553 -0.238340 17 6 0 -0.292196 -0.705103 -1.100040 18 8 0 -2.076815 0.000422 0.274214 19 6 0 -0.292082 0.705000 -1.100297 20 1 0 0.065569 -1.347196 -1.908383 21 6 0 -1.424620 1.140067 -0.238666 22 1 0 0.066536 1.346908 -1.908332 23 8 0 -1.885252 2.219054 0.097847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200310 0.8810159 0.6755512 ********************************************************************** 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 -- -1.55591 -1.45665 -1.44462 -1.36899 -1.23234 Alpha occ. eigenvalues -- -1.19006 -1.18101 -0.97167 -0.89237 -0.86949 Alpha occ. eigenvalues -- -0.83217 -0.81026 -0.67970 -0.66429 -0.65439 Alpha occ. eigenvalues -- -0.64682 -0.63206 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55535 -0.54828 -0.54273 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45534 -0.45525 -0.44544 Alpha occ. eigenvalues -- -0.43247 -0.42550 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04043 -0.02013 0.03387 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06704 0.09316 0.10607 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12753 0.13247 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19088 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080588 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080824 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861893 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861874 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148864 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859931 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.149052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859925 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151564 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897068 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892462 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151539 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897097 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892478 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.263203 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677358 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.204907 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264591 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.205508 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829397 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677309 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829340 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263230 Mulliken atomic charges: 1 1 C -0.080588 2 C -0.080824 3 H 0.138107 4 H 0.138126 5 C -0.148864 6 H 0.140069 7 C -0.149052 8 H 0.140075 9 C -0.151564 10 H 0.102932 11 H 0.107538 12 C -0.151539 13 H 0.102903 14 H 0.107522 15 O -0.263203 16 C 0.322642 17 C -0.204907 18 O -0.264591 19 C -0.205508 20 H 0.170603 21 C 0.322691 22 H 0.170660 23 O -0.263230 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057539 2 C 0.057283 3 H 0.000000 4 H 0.000000 5 C -0.008795 6 H 0.000000 7 C -0.008977 8 H 0.000000 9 C 0.058906 10 H 0.000000 11 H 0.000000 12 C 0.058886 13 H 0.000000 14 H 0.000000 15 O -0.263203 16 C 0.322642 17 C -0.034304 18 O -0.264591 19 C -0.034847 20 H 0.000000 21 C 0.322691 22 H 0.000000 23 O -0.263230 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 C,2,B4,1,A3,4,D2,0 H,5,B5,2,A4,1,D3,0 C,5,B6,2,A5,1,D4,0 H,7,B7,5,A6,2,D5,0 C,1,B8,7,A7,5,D6,0 H,9,B9,1,A8,7,D7,0 H,9,B10,1,A9,7,D8,0 C,2,B11,1,A10,7,D9,0 H,12,B12,2,A11,1,D10,0 H,12,B13,2,A12,1,D11,0 O,2,B14,1,A13,7,D12,0 C,15,B15,2,A14,1,D13,0 C,16,B16,15,A15,2,D14,0 O,16,B17,15,A16,2,D15,0 C,17,B18,16,A17,15,D16,0 H,17,B19,16,A18,15,D17,0 C,18,B20,16,A19,15,D18,0 H,19,B21,17,A20,16,D19,0 O,21,B22,18,A21,16,D20,0 Variables: B1=2.71095376 B2=1.10226035 B3=1.10222648 B4=1.39443589 B5=1.09947206 B6=1.39673486 B7=1.0994775 B8=1.48971391 B9=1.12615892 B10=1.12402051 B11=1.4897832 B12=1.12615102 B13=1.12401499 B14=3.36838781 B15=1.2205015 B16=1.48817898 B17=1.4096199 B18=1.41010361 B19=1.09256491 B20=1.40967941 B21=1.09250786 B22=1.2205065 A1=170.1224726 A2=170.06047233 A3=61.88291762 A4=120.76774666 A5=118.1148943 A6=120.39456876 A7=119.70110982 A8=107.31753019 A9=110.24311182 A10=66.4815877 A11=107.31639305 A12=110.24484677 A13=104.86799288 A14=53.94188507 A15=134.85343096 A16=116.09481161 A17=106.98376482 A18=120.4048165 A19=107.91427956 A20=125.99506809 A21=116.08976379 D1=-0.00713641 D2=106.47498936 D3=-170.31219322 D4=-0.00411659 D5=-170.33956873 D6=34.35113705 D7=87.84405066 D8=-156.81067561 D9=147.66684507 D10=-120.68424762 D11=123.9684797 D12=-138.93217928 D13=20.27642925 D14=47.20858908 D15=-132.96762089 D16=179.25126006 D17=26.18794841 D18=-178.93293426 D19=-151.188502 D20=178.94207776 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|16-Dec-2010|0||# opt=(calcfc ,ts,noeigen) freq ram1 geom=connectivity||OptDA2TSExo||0,1|C,-0.043902 9269,0.0023317062,-0.0084023613|C,-0.0428781392,0.0022646767,2.7025512 034|H,0.1460268232,-0.0126908191,3.7884007032|H,0.1453484789,-0.012638 7778,-1.0941569425|C,-0.2978612387,1.2054845737,2.0455147149|H,-0.3357 691286,2.1530664579,2.6018333013|C,-0.2982915891,1.2054852594,0.648779 9168|H,-0.3364448662,2.1530917566,0.0925092671|C,-0.5190595338,-1.2782 892409,0.5861425979|H,-1.5689044011,-1.4502348521,0.216691144|H,0.0952 1185,-2.1373217303,0.2012322836|C,-0.5188936763,-1.2782128221,2.108210 7692|H,-1.5687494358,-1.4495142874,2.4779063212|H,0.0949803833,-2.1375 605301,2.4930352163|O,2.5580941087,-1.9562398015,3.5658240463|C,2.3984 381571,-1.4082389479,2.4870150033|C,2.0268177473,-0.0342850666,2.05247 42327|O,2.6022625044,-2.2120140266,1.3470897759|C,2.0271800062,-0.0340 255447,0.6423706923|H,2.236493619,0.8244376551,2.6946030276|C,2.398757 2076,-1.4077281038,0.2073942919|H,2.2362600496,0.8249617069,0.00049854 09|O,2.5585792432,-1.9554172121,-0.8715541206||Version=IA32W-G03RevE.0 1|State=1-A|HF=-0.0505032|RMSD=0.000e+000|RMSF=1.532e-005|Thermal=0.|D ipole=-1.2161258,1.8203136,0.0003861|PG=C01 [X(C10H10O3)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 15:08:05 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ----------- OptDA2TSExo ----------- Redundant internal coordinates taken from checkpoint file: C:\g03w\Scratch\OptDA2TSExo.chk Charge = 0 Multiplicity = 1 C,0,-0.0439029269,0.0023317062,-0.0084023613 C,0,-0.0428781392,0.0022646767,2.7025512034 H,0,0.1460268232,-0.0126908191,3.7884007032 H,0,0.1453484789,-0.0126387778,-1.0941569425 C,0,-0.2978612387,1.2054845737,2.0455147149 H,0,-0.3357691286,2.1530664579,2.6018333013 C,0,-0.2982915891,1.2054852594,0.6487799168 H,0,-0.3364448662,2.1530917566,0.0925092671 C,0,-0.5190595338,-1.2782892409,0.5861425979 H,0,-1.5689044011,-1.4502348521,0.216691144 H,0,0.09521185,-2.1373217303,0.2012322836 C,0,-0.5188936763,-1.2782128221,2.1082107692 H,0,-1.5687494358,-1.4495142874,2.4779063212 H,0,0.0949803833,-2.1375605301,2.4930352163 O,0,2.5580941087,-1.9562398015,3.5658240463 C,0,2.3984381571,-1.4082389479,2.4870150033 C,0,2.0268177473,-0.0342850666,2.0524742327 O,0,2.6022625044,-2.2120140266,1.3470897759 C,0,2.0271800062,-0.0340255447,0.6423706923 H,0,2.236493619,0.8244376551,2.6946030276 C,0,2.3987572076,-1.4077281038,0.2073942919 H,0,2.2362600496,0.8249617069,0.0004985409 O,0,2.5585792432,-1.9554172121,-0.8715541206 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1022 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3943 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4897 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.1712 calculate D2E/DX2 analytically ! ! R5 R(1,22) 2.424 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(2,17) 2.1697 calculate D2E/DX2 analytically ! ! R10 R(2,20) 2.4231 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.5595 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.5607 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.3967 calculate D2E/DX2 analytically ! ! R15 R(5,17) 2.6346 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(7,19) 2.6352 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.1262 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.124 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R21 R(11,21) 2.4163 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R24 R(14,16) 2.4162 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.2205 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4882 calculate D2E/DX2 analytically ! ! R27 R(16,18) 1.4096 calculate D2E/DX2 analytically ! ! R28 R(17,19) 1.4101 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0926 calculate D2E/DX2 analytically ! ! R30 R(18,21) 1.4097 calculate D2E/DX2 analytically ! ! R31 R(19,21) 1.4881 calculate D2E/DX2 analytically ! ! R32 R(19,22) 1.0925 calculate D2E/DX2 analytically ! ! R33 R(21,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 120.4857 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 115.8633 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 119.7011 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 120.4785 calculate D2E/DX2 analytically ! ! A5 A(3,2,12) 115.8554 calculate D2E/DX2 analytically ! ! A6 A(5,2,12) 119.6856 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 120.7677 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 118.1149 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.3962 calculate D2E/DX2 analytically ! ! A10 A(1,7,5) 118.1165 calculate D2E/DX2 analytically ! ! A11 A(1,7,8) 120.7681 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 120.3946 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 107.3175 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 110.2431 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 113.5171 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.2859 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.1579 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 110.0243 calculate D2E/DX2 analytically ! ! A19 A(2,12,9) 113.5171 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 107.3164 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 110.2448 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.1579 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.0224 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.2874 calculate D2E/DX2 analytically ! ! A25 A(15,16,17) 134.8534 calculate D2E/DX2 analytically ! ! A26 A(15,16,18) 116.0948 calculate D2E/DX2 analytically ! ! A27 A(17,16,18) 109.0516 calculate D2E/DX2 analytically ! ! A28 A(16,17,19) 106.9838 calculate D2E/DX2 analytically ! ! A29 A(16,17,20) 120.4048 calculate D2E/DX2 analytically ! ! A30 A(19,17,20) 125.9821 calculate D2E/DX2 analytically ! ! A31 A(16,18,21) 107.9143 calculate D2E/DX2 analytically ! ! A32 A(17,19,21) 106.99 calculate D2E/DX2 analytically ! ! A33 A(17,19,22) 125.9951 calculate D2E/DX2 analytically ! ! A34 A(21,19,22) 120.4178 calculate D2E/DX2 analytically ! ! A35 A(18,21,19) 109.0516 calculate D2E/DX2 analytically ! ! A36 A(18,21,23) 116.0898 calculate D2E/DX2 analytically ! ! A37 A(19,21,23) 134.8585 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,5) -168.93 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,8) 1.38 calculate D2E/DX2 analytically ! ! D3 D(9,1,7,5) 34.3511 calculate D2E/DX2 analytically ! ! D4 D(9,1,7,8) -155.3389 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,10) -69.9142 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,11) 45.4311 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,12) 169.3834 calculate D2E/DX2 analytically ! ! D8 D(7,1,9,10) 87.8441 calculate D2E/DX2 analytically ! ! D9 D(7,1,9,11) -156.8107 calculate D2E/DX2 analytically ! ! D10 D(7,1,9,12) -32.8583 calculate D2E/DX2 analytically ! ! D11 D(3,2,5,6) -1.3156 calculate D2E/DX2 analytically ! ! D12 D(3,2,5,7) 168.9924 calculate D2E/DX2 analytically ! ! D13 D(12,2,5,6) 155.3157 calculate D2E/DX2 analytically ! ! D14 D(12,2,5,7) -34.3762 calculate D2E/DX2 analytically ! ! D15 D(3,2,12,9) -169.4163 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 69.882 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -45.4653 calculate D2E/DX2 analytically ! ! D18 D(5,2,12,9) 32.9088 calculate D2E/DX2 analytically ! ! D19 D(5,2,12,13) -87.7928 calculate D2E/DX2 analytically ! ! D20 D(5,2,12,14) 156.8599 calculate D2E/DX2 analytically ! ! D21 D(2,5,7,1) 0.008 calculate D2E/DX2 analytically ! ! D22 D(2,5,7,8) -170.3396 calculate D2E/DX2 analytically ! ! D23 D(6,5,7,1) 170.3535 calculate D2E/DX2 analytically ! ! D24 D(6,5,7,8) 0.0059 calculate D2E/DX2 analytically ! ! D25 D(1,9,12,2) -0.0316 calculate D2E/DX2 analytically ! ! D26 D(1,9,12,13) 119.6265 calculate D2E/DX2 analytically ! ! D27 D(1,9,12,14) -124.1036 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,2) -119.6912 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -0.0331 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 116.2368 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,2) 124.0396 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -116.3023 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -0.0324 calculate D2E/DX2 analytically ! ! D34 D(15,16,17,19) 179.2513 calculate D2E/DX2 analytically ! ! D35 D(15,16,17,20) 26.1879 calculate D2E/DX2 analytically ! ! D36 D(18,16,17,19) -0.5813 calculate D2E/DX2 analytically ! ! D37 D(18,16,17,20) -153.6446 calculate D2E/DX2 analytically ! ! D38 D(15,16,18,21) -178.9329 calculate D2E/DX2 analytically ! ! D39 D(17,16,18,21) 0.9349 calculate D2E/DX2 analytically ! ! D40 D(16,17,19,21) 0.0094 calculate D2E/DX2 analytically ! ! D41 D(16,17,19,22) -151.1885 calculate D2E/DX2 analytically ! ! D42 D(20,17,19,21) 151.1392 calculate D2E/DX2 analytically ! ! D43 D(20,17,19,22) -0.0587 calculate D2E/DX2 analytically ! ! D44 D(16,18,21,19) -0.929 calculate D2E/DX2 analytically ! ! D45 D(16,18,21,23) 178.9421 calculate D2E/DX2 analytically ! ! D46 D(17,19,21,18) 0.5654 calculate D2E/DX2 analytically ! ! D47 D(17,19,21,23) -179.2713 calculate D2E/DX2 analytically ! ! D48 D(22,19,21,18) 153.6924 calculate D2E/DX2 analytically ! ! D49 D(22,19,21,23) -26.1443 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 -0.043903 0.002332 -0.008402 2 6 0 -0.042878 0.002265 2.702551 3 1 0 0.146027 -0.012691 3.788401 4 1 0 0.145348 -0.012639 -1.094157 5 6 0 -0.297861 1.205485 2.045515 6 1 0 -0.335769 2.153066 2.601833 7 6 0 -0.298292 1.205485 0.648780 8 1 0 -0.336445 2.153092 0.092509 9 6 0 -0.519060 -1.278289 0.586143 10 1 0 -1.568904 -1.450235 0.216691 11 1 0 0.095212 -2.137322 0.201232 12 6 0 -0.518894 -1.278213 2.108211 13 1 0 -1.568749 -1.449514 2.477906 14 1 0 0.094980 -2.137561 2.493035 15 8 0 2.558094 -1.956240 3.565824 16 6 0 2.398438 -1.408239 2.487015 17 6 0 2.026818 -0.034285 2.052474 18 8 0 2.602263 -2.212014 1.347090 19 6 0 2.027180 -0.034026 0.642371 20 1 0 2.236494 0.824438 2.694603 21 6 0 2.398757 -1.407728 0.207394 22 1 0 2.236260 0.824962 0.000499 23 8 0 2.558579 -1.955417 -0.871554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710954 0.000000 3 H 3.801580 1.102260 0.000000 4 H 1.102226 3.801400 4.882558 0.000000 5 C 2.393877 1.394436 2.172243 3.396733 0.000000 6 H 3.394728 2.172988 2.516063 4.310696 1.099472 7 C 1.394339 2.393941 3.396850 2.172204 1.396735 8 H 2.172909 3.394784 4.310801 2.516086 2.171101 9 C 1.489714 2.519078 3.506927 2.206063 2.889261 10 H 2.118076 3.258529 4.214811 2.593004 3.465976 11 H 2.154395 3.294464 4.169462 2.488940 3.837999 12 C 2.519020 1.489783 2.206061 3.506858 2.494301 13 H 3.258028 2.118115 2.592743 4.214544 2.975086 14 H 3.294786 2.154473 2.489106 4.169626 3.395666 15 O 4.835441 3.368388 3.105639 5.595923 4.523751 16 C 3.765879 2.827720 2.952036 4.455211 3.781072 17 C 2.921718 2.169695 2.559547 3.666290 2.634618 18 O 3.707139 3.706356 4.102452 4.102848 4.536277 19 C 2.171224 2.920754 3.665610 2.560718 2.985132 20 H 3.630744 2.423132 2.503443 4.407753 2.643760 21 C 2.828679 3.765033 4.454720 2.952653 4.180827 22 H 2.424034 3.629379 4.406693 2.504347 3.278515 23 O 3.369084 4.834700 5.595514 3.106062 5.163317 6 7 8 9 10 6 H 0.000000 7 C 2.171113 0.000000 8 H 2.509324 1.099478 0.000000 9 C 3.983818 2.494353 3.471512 0.000000 10 H 4.493696 2.975568 3.810294 1.126159 0.000000 11 H 4.935186 3.395512 4.313444 1.124021 1.800447 12 C 3.471437 2.889180 3.983741 1.522068 2.170244 13 H 3.809749 3.465370 4.493046 2.170239 2.261215 14 H 4.313567 3.838215 4.935418 2.179824 2.902184 15 O 5.117628 5.163777 6.109736 4.336703 5.338993 16 C 4.491322 4.181269 5.088843 3.484537 4.571208 17 C 3.266209 2.985552 3.769760 3.190481 4.278344 18 O 5.409283 4.536535 5.409632 3.345674 4.388250 19 C 3.769137 2.635194 3.266887 2.834553 3.888274 20 H 2.896618 3.279592 3.893100 4.057110 5.078901 21 C 5.088244 3.781240 4.491544 2.945142 3.967900 22 H 3.891804 2.643675 2.896758 3.515456 4.438754 23 O 6.109117 4.523763 5.117659 3.472066 4.298326 11 12 13 14 15 11 H 0.000000 12 C 2.179853 0.000000 13 H 2.902601 1.126151 0.000000 14 H 2.291803 1.124015 1.800454 0.000000 15 O 4.173614 3.471629 4.297810 2.692709 0.000000 16 C 3.325841 2.944694 3.967413 2.416167 1.220501 17 C 3.403081 2.833921 3.887412 2.889612 2.503276 18 O 2.757512 3.345580 4.388336 2.757752 2.233865 19 C 2.889803 3.190483 4.278260 3.403412 3.538836 20 H 4.424252 3.515274 4.438208 3.660620 2.931658 21 C 2.416333 3.484618 4.571442 3.326289 3.406656 22 H 3.660533 4.056682 5.078276 4.424292 4.533233 23 O 2.692980 4.336870 5.339444 4.174082 4.437378 16 17 18 19 20 16 C 0.000000 17 C 1.488179 0.000000 18 O 1.409620 2.360341 0.000000 19 C 2.330023 1.410104 2.360293 0.000000 20 H 2.248147 1.092565 3.342098 2.234374 0.000000 21 C 2.279621 2.330022 1.409679 1.488063 3.345908 22 H 3.346080 2.234452 3.342228 1.092508 2.694105 23 O 3.406616 3.538850 2.233860 2.503218 4.533079 21 22 23 21 C 0.000000 22 H 2.248136 0.000000 23 O 1.220507 2.931701 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371028 1.355340 0.134747 2 6 0 1.369710 -1.355614 0.133849 3 1 0 1.210738 -2.441423 0.030298 4 1 0 1.212145 2.441134 0.031257 5 6 0 2.306035 -0.698642 -0.663732 6 1 0 2.914185 -1.254977 -1.391388 7 6 0 2.306616 0.698093 -0.663302 8 1 0 2.915166 1.254346 -1.390695 9 6 0 0.965937 0.760708 1.439186 10 1 0 1.692818 1.129941 2.216067 11 1 0 -0.044833 1.145755 1.744973 12 6 0 0.965591 -0.761361 1.438841 13 1 0 1.692747 -1.131274 2.215130 14 1 0 -0.045188 -1.146048 1.745028 15 8 0 -1.886131 -2.218324 0.098262 16 6 0 -1.425070 -1.139553 -0.238340 17 6 0 -0.292196 -0.705103 -1.100040 18 8 0 -2.076815 0.000422 0.274214 19 6 0 -0.292082 0.705000 -1.100297 20 1 0 0.065569 -1.347196 -1.908383 21 6 0 -1.424620 1.140067 -0.238666 22 1 0 0.066536 1.346908 -1.908332 23 8 0 -1.885252 2.219054 0.097847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200310 0.8810159 0.6755512 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7453823884 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: C:\g03w\Scratch\OptDA2TSExo.chk 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) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518368 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390525 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276888 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411770 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373754 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.630D-03 DiagD=F ESCF= -1.374112 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.510D-04 DiagD=F ESCF= -1.374322 Diff=-0.211D-03 RMSDP= 0.156D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374230 Diff= 0.923D-04 RMSDP= 0.112D-04. It= 9 PL= 0.164D-04 DiagD=F ESCF= -1.374232 Diff=-0.198D-05 RMSDP= 0.168D-04. It= 10 PL= 0.799D-05 DiagD=F ESCF= -1.374235 Diff=-0.316D-05 RMSDP= 0.423D-05. It= 11 PL= 0.730D-05 DiagD=F ESCF= -1.374234 Diff= 0.100D-05 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.535D-05 DiagD=F ESCF= -1.374234 Diff=-0.161D-06 RMSDP= 0.917D-05. It= 13 PL= 0.222D-04 DiagD=F ESCF= -1.374234 Diff=-0.573D-07 RMSDP= 0.363D-05. It= 14 PL= 0.553D-05 DiagD=F ESCF= -1.374234 Diff= 0.118D-06 RMSDP= 0.275D-05. It= 15 PL= 0.440D-05 DiagD=F ESCF= -1.374234 Diff=-0.118D-06 RMSDP= 0.917D-05. It= 16 PL= 0.693D-06 DiagD=F ESCF= -1.374235 Diff=-0.737D-06 RMSDP= 0.133D-06. It= 17 PL= 0.381D-06 DiagD=F ESCF= -1.374234 Diff= 0.576D-06 RMSDP= 0.987D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 68 J= 61 Difference= 1.6201122396D-04 Max difference between analytic and numerical forces: I= 68 Difference= 1.1601231375D-04 Energy= -0.050503174598 NIter= 18. Dipole moment= 2.074226 -0.000658 -0.700064 ********************************************************************** 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 -- -1.55591 -1.45665 -1.44462 -1.36899 -1.23234 Alpha occ. eigenvalues -- -1.19006 -1.18101 -0.97167 -0.89237 -0.86949 Alpha occ. eigenvalues -- -0.83217 -0.81026 -0.67970 -0.66429 -0.65439 Alpha occ. eigenvalues -- -0.64682 -0.63206 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55535 -0.54828 -0.54273 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45534 -0.45525 -0.44544 Alpha occ. eigenvalues -- -0.43247 -0.42550 -0.36670 -0.34275 Alpha virt. eigenvalues -- -0.04043 -0.02013 0.03387 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06704 0.09316 0.10607 0.11565 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12753 0.13247 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19088 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080588 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080824 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861893 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861874 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148864 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859931 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.149052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859925 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151564 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897068 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892462 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151539 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897097 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892478 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.263203 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677358 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.204907 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264591 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.205508 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829397 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677309 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829340 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263230 Mulliken atomic charges: 1 1 C -0.080588 2 C -0.080824 3 H 0.138107 4 H 0.138126 5 C -0.148864 6 H 0.140069 7 C -0.149052 8 H 0.140075 9 C -0.151564 10 H 0.102932 11 H 0.107538 12 C -0.151539 13 H 0.102903 14 H 0.107522 15 O -0.263203 16 C 0.322642 17 C -0.204907 18 O -0.264591 19 C -0.205508 20 H 0.170603 21 C 0.322691 22 H 0.170660 23 O -0.263230 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057539 2 C 0.057283 3 H 0.000000 4 H 0.000000 5 C -0.008795 6 H 0.000000 7 C -0.008977 8 H 0.000000 9 C 0.058906 10 H 0.000000 11 H 0.000000 12 C 0.058886 13 H 0.000000 14 H 0.000000 15 O -0.263203 16 C 0.322642 17 C -0.034304 18 O -0.264591 19 C -0.034847 20 H 0.000000 21 C 0.322691 22 H 0.000000 23 O -0.263230 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.118303 2 C -0.119910 3 H 0.098436 4 H 0.098305 5 C -0.156688 6 H 0.140660 7 C -0.157640 8 H 0.140657 9 C -0.063432 10 H 0.058223 11 H 0.057218 12 C -0.063108 13 H 0.058146 14 H 0.057188 15 O -0.717987 16 C 1.154621 17 C -0.135236 18 O -0.819724 19 C -0.137288 20 H 0.094449 21 C 1.155363 22 H 0.094627 23 O -0.718120 Sum of APT charges= 0.00046 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019997 2 C -0.021474 3 H 0.000000 4 H 0.000000 5 C -0.016028 6 H 0.000000 7 C -0.016983 8 H 0.000000 9 C 0.052008 10 H 0.000000 11 H 0.000000 12 C 0.052226 13 H 0.000000 14 H 0.000000 15 O -0.717987 16 C 1.154621 17 C -0.040786 18 O -0.819724 19 C -0.042661 20 H 0.000000 21 C 1.155363 22 H 0.000000 23 O -0.718120 Sum of APT charges= 0.00046 Full mass-weighted force constant matrix: Low frequencies --- -811.2926 -5.1932 -4.8124 -2.8586 0.0341 0.0489 Low frequencies --- 0.0731 60.5746 123.7553 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3278369 16.5784825 8.9899064 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 -- -811.2926 60.5745 123.7552 Red. masses -- 7.0402 4.4863 7.1677 Frc consts -- 2.7302 0.0097 0.0647 IR Inten -- 96.5059 0.5537 0.0415 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 2 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 3 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 4 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 5 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 6 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 7 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 8 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 9 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 10 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 11 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 12 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 13 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 14 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 15 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 16 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 17 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 18 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 19 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 20 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 21 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 22 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 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 -- 139.1423 167.2802 219.0961 Red. masses -- 8.3656 14.4007 4.4187 Frc consts -- 0.0954 0.2374 0.1250 IR Inten -- 4.1452 0.3642 0.2166 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.02 0.08 0.00 0.00 0.19 0.11 0.15 2 6 0.17 0.00 0.02 0.08 0.00 0.00 -0.19 0.11 -0.15 3 1 0.18 0.00 0.04 0.08 0.00 0.01 -0.17 0.10 -0.16 4 1 0.18 0.01 0.04 0.08 0.00 0.01 0.17 0.10 0.16 5 6 0.10 0.00 -0.06 0.05 0.00 -0.03 -0.08 0.09 -0.07 6 1 0.05 0.00 -0.10 0.03 0.00 -0.05 -0.13 0.09 -0.10 7 6 0.10 0.00 -0.06 0.05 0.00 -0.03 0.08 0.09 0.06 8 1 0.04 0.00 -0.10 0.03 0.00 -0.05 0.13 0.09 0.10 9 6 0.24 0.00 0.04 0.10 0.00 0.01 0.14 0.04 0.10 10 1 0.26 0.01 0.02 0.10 0.00 0.00 0.24 -0.19 0.11 11 1 0.24 -0.01 0.05 0.10 0.00 0.00 0.22 0.20 0.16 12 6 0.24 0.00 0.04 0.10 0.00 0.01 -0.14 0.04 -0.10 13 1 0.26 -0.01 0.02 0.10 0.00 0.00 -0.24 -0.19 -0.11 14 1 0.24 0.01 0.05 0.10 0.00 0.00 -0.22 0.20 -0.16 15 8 -0.29 0.01 -0.19 0.14 0.00 0.29 -0.04 -0.05 0.08 16 6 -0.11 0.00 0.03 -0.11 0.00 -0.06 -0.04 -0.07 0.03 17 6 0.03 0.00 0.20 0.01 0.00 0.09 -0.01 -0.09 0.00 18 8 -0.14 0.00 0.00 -0.52 0.00 -0.59 0.00 -0.04 0.00 19 6 0.03 0.00 0.20 0.01 0.00 0.09 0.01 -0.09 0.00 20 1 0.04 0.01 0.20 0.05 0.00 0.10 -0.15 -0.09 -0.07 21 6 -0.11 0.00 0.03 -0.11 0.00 -0.06 0.04 -0.07 -0.03 22 1 0.04 -0.01 0.20 0.05 0.00 0.10 0.15 -0.09 0.07 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 -- 234.7045 257.6785 359.3646 Red. masses -- 3.8316 1.9132 3.0008 Frc consts -- 0.1244 0.0748 0.2283 IR Inten -- 3.3589 0.1324 2.7969 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 2 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 3 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 4 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 5 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 6 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 7 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 8 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.00 0.24 9 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 10 1 -0.23 -0.01 -0.05 0.40 -0.20 -0.14 0.33 0.01 -0.12 11 1 -0.15 0.01 -0.27 0.27 0.11 0.28 0.20 0.00 0.24 12 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 13 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 0.33 -0.01 -0.12 14 1 -0.15 -0.01 -0.26 -0.27 0.11 -0.28 0.20 0.00 0.24 15 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 16 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.05 17 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 18 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 19 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.13 20 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 21 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.05 22 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 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 -- 390.6517 446.6477 500.6490 Red. masses -- 11.0484 7.0411 2.1228 Frc consts -- 0.9934 0.8276 0.3135 IR Inten -- 19.6108 0.0303 0.0503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 0.08 0.03 0.07 2 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 3 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 4 1 -0.12 -0.03 -0.10 0.02 -0.01 0.06 0.10 0.03 0.08 5 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 -0.02 0.13 6 1 0.15 0.00 0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 7 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 8 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 9 6 0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 10 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 11 1 0.06 0.01 0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 12 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 13 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 14 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 15 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 16 6 -0.13 0.01 0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 17 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 0.01 -0.04 18 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 19 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 20 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 21 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 22 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 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 -- 554.9098 581.9224 601.4708 Red. masses -- 6.2304 5.5745 5.5632 Frc consts -- 1.1303 1.1122 1.1858 IR Inten -- 17.5181 0.4729 1.3472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 2 6 0.01 -0.01 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 3 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 4 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 5 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 6 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 7 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 8 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 9 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 10 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 11 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 12 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 13 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 14 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 15 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 16 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 17 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 0.04 0.01 0.04 18 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 19 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 20 1 -0.35 -0.34 0.11 -0.04 -0.03 0.00 0.03 0.00 0.04 21 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 22 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 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 -- 674.1160 698.0702 734.4553 Red. masses -- 6.7839 12.1718 6.0606 Frc consts -- 1.8163 3.4946 1.9262 IR Inten -- 9.2691 0.8664 4.8188 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 2 6 0.02 -0.13 0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 3 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 4 1 0.23 0.17 0.13 -0.01 0.02 0.01 0.12 0.04 0.10 5 6 -0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 6 1 0.07 0.07 0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 7 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 8 1 0.07 -0.06 0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 9 6 0.06 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 10 1 -0.05 0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 11 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 12 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 13 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 14 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 15 8 0.05 -0.05 0.08 0.13 0.38 -0.07 -0.09 -0.11 -0.02 16 6 -0.27 -0.03 -0.32 -0.05 0.39 -0.04 0.09 -0.06 0.30 17 6 0.05 -0.03 0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 18 8 0.13 0.00 0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 19 6 0.05 0.03 0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 20 1 0.29 0.08 0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 21 6 -0.27 0.03 -0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 22 1 0.29 -0.08 0.12 -0.01 0.25 0.13 0.42 0.22 0.16 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 -- 771.4712 802.1170 819.5217 Red. masses -- 5.8298 1.1460 1.2141 Frc consts -- 2.0443 0.4344 0.4804 IR Inten -- 7.6120 72.1775 0.3707 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 2 6 -0.02 -0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 3 1 0.19 -0.06 0.10 0.40 -0.09 0.26 0.03 0.03 0.01 4 1 -0.19 -0.06 -0.10 0.40 0.09 0.26 0.03 -0.03 0.01 5 6 -0.04 0.03 0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 6 1 0.00 0.01 0.07 0.33 -0.06 0.32 -0.05 -0.02 -0.04 7 6 0.04 0.03 -0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 8 1 -0.01 0.01 -0.07 0.33 0.06 0.32 -0.05 0.02 -0.04 9 6 0.02 0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 10 1 -0.05 0.02 0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 11 1 -0.01 0.03 -0.10 0.03 0.04 0.08 0.15 0.27 0.31 12 6 -0.02 0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 13 1 0.05 0.02 -0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 14 1 0.01 0.03 0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 15 8 0.03 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.25 0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 17 6 -0.02 -0.24 -0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 18 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 6 0.02 -0.24 0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 20 1 -0.23 -0.22 -0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 21 6 -0.25 0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 22 1 0.24 -0.22 0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 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 -- 877.5723 891.6409 970.8558 Red. masses -- 1.5101 1.1528 1.4818 Frc consts -- 0.6852 0.5400 0.8229 IR Inten -- 1.2959 13.5623 1.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 2 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 3 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 0.00 -0.15 4 1 0.51 0.18 0.28 0.24 0.06 0.09 0.17 -0.01 0.14 5 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 6 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 7 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 8 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.14 9 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 10 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 -0.11 0.00 0.19 11 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 12 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 13 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 14 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 15 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 17 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 20 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 0.40 -0.16 0.32 21 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 22 1 -0.02 -0.07 -0.02 -0.39 -0.10 -0.28 -0.41 -0.16 -0.33 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 -- 976.6210 984.5116 996.7484 Red. masses -- 1.3216 1.4596 2.0604 Frc consts -- 0.7427 0.8335 1.2061 IR Inten -- 0.0556 2.7363 0.1083 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.03 0.01 0.01 0.01 0.02 0.14 0.01 2 6 0.06 -0.04 0.03 -0.01 0.00 -0.01 -0.02 0.14 -0.01 3 1 -0.36 0.06 -0.27 0.15 -0.03 0.06 0.34 0.05 0.29 4 1 -0.37 -0.05 -0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 5 6 -0.02 -0.01 -0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 6 1 0.21 0.00 0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 7 6 -0.02 0.00 -0.04 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 8 1 0.19 0.00 0.13 0.41 0.04 0.39 0.01 -0.11 0.11 9 6 -0.03 0.03 0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 10 1 0.03 -0.15 0.06 -0.03 0.00 0.04 -0.08 -0.14 0.13 11 1 0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 12 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 13 1 0.03 0.15 0.07 0.03 0.01 -0.04 0.08 -0.14 -0.13 14 1 0.04 -0.17 0.05 0.00 0.00 0.04 0.02 -0.10 0.18 15 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 17 6 0.01 0.00 0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 18 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 20 1 -0.26 0.17 -0.23 -0.25 0.13 -0.22 0.28 -0.11 0.22 21 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 22 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 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 -- 1059.0749 1063.9605 1069.2026 Red. masses -- 1.6378 2.0730 2.1140 Frc consts -- 1.0824 1.3826 1.4239 IR Inten -- 0.0754 1.9096 18.7232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.03 -0.01 0.07 -0.07 -0.01 -0.02 0.00 2 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 3 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 4 1 0.17 0.03 0.16 0.30 0.08 -0.41 0.06 0.00 0.06 5 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 6 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 7 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 8 1 -0.13 0.15 0.06 0.06 -0.16 -0.09 -0.08 0.08 0.02 9 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 10 1 -0.21 0.05 0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 11 1 0.01 0.11 -0.45 -0.01 0.18 0.08 0.01 0.06 -0.13 12 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 13 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 14 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.13 15 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 16 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 17 6 0.00 0.00 0.04 0.01 -0.01 -0.04 0.08 -0.03 -0.08 18 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 19 6 0.00 0.00 -0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 20 1 -0.22 -0.03 -0.04 0.12 -0.18 0.15 0.46 0.38 -0.23 21 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 22 1 0.22 -0.03 0.04 0.12 0.18 0.15 -0.46 0.38 0.23 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 -- 1095.7850 1099.6723 1101.8024 Red. masses -- 1.1588 5.4459 1.6987 Frc consts -- 0.8198 3.8801 1.2150 IR Inten -- 3.3816 2.7271 9.3354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.06 0.08 -0.08 2 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.06 0.08 0.08 3 1 0.12 -0.01 -0.04 0.16 0.00 -0.09 -0.15 0.11 0.02 4 1 0.12 0.01 -0.04 0.17 0.00 -0.09 0.14 0.11 -0.02 5 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 0.01 6 1 -0.01 0.00 -0.01 -0.02 0.02 -0.01 -0.15 -0.36 0.20 7 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.05 0.00 -0.01 8 1 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 0.15 -0.36 -0.20 9 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 -0.01 0.10 10 1 0.00 0.11 -0.04 0.00 0.11 -0.04 -0.12 -0.17 0.27 11 1 -0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.07 -0.26 0.12 12 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.01 -0.10 13 1 0.01 -0.11 -0.04 0.00 -0.11 -0.05 0.12 -0.17 -0.27 14 1 -0.02 0.03 0.03 -0.01 0.00 0.01 0.07 -0.26 -0.12 15 8 0.01 0.03 -0.01 0.07 0.13 -0.05 0.00 -0.01 0.00 16 6 0.03 0.00 0.00 0.02 0.07 -0.04 0.00 -0.01 0.00 17 6 -0.05 0.03 0.03 -0.24 0.01 0.20 0.04 -0.02 0.01 18 8 -0.02 0.00 0.01 0.24 0.00 -0.18 0.00 0.03 0.00 19 6 -0.05 -0.03 0.03 -0.24 -0.01 0.20 -0.03 -0.02 -0.01 20 1 0.32 0.56 -0.23 -0.35 -0.19 0.33 -0.11 0.09 -0.14 21 6 0.03 0.00 0.00 0.02 -0.07 -0.04 0.00 -0.01 0.00 22 1 0.32 -0.55 -0.22 -0.35 0.20 0.33 0.11 0.09 0.14 23 8 0.01 -0.03 -0.01 0.07 -0.13 -0.05 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.5456 1167.4338 1182.3266 Red. masses -- 1.1596 1.1565 1.2222 Frc consts -- 0.9202 0.9286 1.0067 IR Inten -- 1.3527 3.1943 0.6689 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 2 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 3 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 4 1 -0.12 0.02 0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 5 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 6 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 7 6 0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 8 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 9 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 10 1 0.09 0.39 -0.29 0.01 0.51 -0.17 -0.05 -0.10 0.12 11 1 -0.09 -0.35 0.29 -0.07 -0.41 0.07 0.02 0.08 0.01 12 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 13 1 0.09 -0.38 -0.29 -0.02 0.51 0.18 -0.05 0.10 0.12 14 1 -0.09 0.35 0.29 0.07 -0.41 -0.08 0.02 -0.08 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 20 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 0.08 0.03 0.02 21 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 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 -- 1198.8407 1203.0337 1208.4827 Red. masses -- 1.4522 1.5066 2.0788 Frc consts -- 1.2297 1.2847 1.7888 IR Inten -- 88.2094 0.8714 167.0325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 2 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 3 1 0.31 0.01 -0.47 0.11 0.10 -0.22 -0.25 -0.01 0.41 4 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 0.25 -0.01 -0.41 5 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 0.01 0.01 6 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.25 -0.09 7 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 8 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.25 0.09 9 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 10 1 0.01 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 11 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 12 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 13 1 0.00 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 14 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 15 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 16 6 0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 17 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 18 8 0.00 0.11 0.00 0.00 0.00 0.01 0.00 0.18 0.00 19 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 20 1 -0.11 -0.12 0.07 -0.07 -0.01 -0.03 -0.21 -0.21 0.12 21 6 -0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 22 1 0.11 -0.12 -0.07 -0.07 0.01 -0.03 0.21 -0.21 -0.12 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7408 1303.9743 1335.8454 Red. masses -- 1.1067 2.6421 1.3209 Frc consts -- 1.0070 2.6469 1.3887 IR Inten -- 3.1979 0.0634 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 2 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 3 1 -0.12 0.01 0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 4 1 -0.12 -0.01 0.23 0.03 0.00 0.00 -0.20 0.02 0.31 5 6 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 6 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 7 6 -0.02 0.01 0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 8 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 10 1 0.07 0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 11 1 0.06 0.40 -0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 13 1 0.07 -0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 14 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 15 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 17 6 0.01 0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 20 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 21 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 22 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 0.02 -0.03 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 -- 1391.6333 1401.3724 1409.5579 Red. masses -- 8.1285 1.1165 3.5021 Frc consts -- 9.2749 1.2918 4.0996 IR Inten -- 220.2725 5.3815 1.5427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 2 6 -0.01 0.00 0.01 0.00 0.02 0.02 0.01 0.09 0.04 3 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 0.07 0.35 4 1 -0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 5 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 6 1 0.00 0.00 -0.02 0.03 0.06 -0.02 0.04 0.11 0.01 7 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 8 1 0.00 0.00 -0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 9 6 0.00 0.02 0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 10 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 -0.08 -0.18 0.19 11 1 -0.06 -0.04 -0.13 0.23 0.24 0.40 -0.05 -0.27 0.27 12 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 13 1 0.10 0.08 -0.05 0.35 0.25 -0.19 -0.08 0.18 0.19 14 1 -0.06 0.04 -0.13 -0.23 0.24 -0.39 -0.05 0.27 0.27 15 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 21 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 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 -- 1415.0311 1442.3861 1470.9342 Red. masses -- 1.1220 2.2894 6.0589 Frc consts -- 1.3237 2.8063 7.7238 IR Inten -- 3.2173 2.8865 95.7061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 2 6 0.00 0.01 0.00 -0.02 0.07 0.08 0.02 0.06 -0.18 3 1 0.00 0.01 -0.01 0.05 0.07 -0.03 0.13 0.01 0.11 4 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 5 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 6 1 -0.01 0.00 0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 7 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 8 1 -0.01 0.00 0.01 -0.11 0.23 0.07 0.01 0.06 0.06 9 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 10 1 -0.35 0.25 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.16 11 1 0.23 0.24 0.40 -0.01 0.33 -0.32 -0.02 -0.11 0.08 12 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 13 1 -0.35 -0.26 0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 14 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 20 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 21 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 22 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 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 -- 1544.2332 1665.8357 1691.7199 Red. masses -- 4.5810 9.5881 8.3932 Frc consts -- 6.4363 15.6764 14.1526 IR Inten -- 1.8916 14.3214 17.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 2 6 0.17 0.01 -0.22 -0.11 -0.13 0.17 0.26 0.13 -0.31 3 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 4 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 5 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 6 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 7 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 8 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 9 6 -0.03 -0.03 0.08 0.00 -0.02 -0.02 0.03 0.01 -0.08 10 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 11 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 12 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 13 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 14 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 15 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 -0.01 -0.01 20 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 22 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 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 -- 2098.6511 2176.0199 2980.4929 Red. masses -- 13.1565 12.8707 1.0869 Frc consts -- 34.1407 35.9070 5.6889 IR Inten -- 632.2516 202.3471 0.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 10 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 11 1 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 0.38 14 1 0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 15 8 0.15 0.34 -0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 16 6 -0.26 -0.49 0.19 0.23 0.53 -0.17 0.00 0.00 0.00 17 6 0.03 0.04 -0.03 -0.05 0.01 0.04 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.03 0.04 0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 20 1 0.00 -0.02 0.03 -0.02 0.07 0.04 0.00 0.00 0.00 21 6 0.26 -0.49 -0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 22 1 0.00 -0.02 -0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 23 8 -0.15 0.34 0.11 -0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.1760 3071.7589 3073.0055 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8129 5.8255 5.8513 IR Inten -- 17.1264 11.7364 4.7248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 10 1 0.34 0.19 0.39 -0.30 -0.14 -0.30 0.30 0.14 0.30 11 1 0.38 -0.16 -0.13 0.51 -0.18 -0.14 -0.49 0.17 0.13 12 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 13 1 0.34 -0.19 0.39 -0.29 0.13 -0.29 -0.31 0.14 -0.31 14 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.50 0.18 -0.13 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3165.3100 3166.4863 3186.3777 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3687 6.3684 6.4447 IR Inten -- 57.0676 5.1503 32.7742 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 2 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 3 1 0.11 0.74 0.07 -0.09 -0.62 -0.06 0.02 0.11 0.01 4 1 -0.09 0.62 -0.06 -0.11 0.73 -0.07 -0.02 0.11 -0.01 5 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 6 1 0.07 -0.06 -0.08 -0.08 0.07 0.09 -0.39 0.35 0.46 7 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.03 0.04 8 1 -0.05 -0.05 0.06 -0.09 -0.08 0.10 0.39 0.35 -0.46 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 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 -- 3196.5831 3224.4830 3230.5905 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5401 6.6197 6.6847 IR Inten -- 59.1902 46.3830 82.8139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 4 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 7 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.03 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 -0.03 0.04 0.02 0.04 -0.04 20 1 0.01 -0.02 -0.02 -0.24 0.43 0.53 -0.23 0.40 0.50 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.02 -0.02 0.23 0.40 -0.50 -0.24 -0.43 0.54 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 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 -- 1479.258492048.477412671.50916 X 1.00000 0.00001 -0.00255 Y -0.00001 1.00000 0.00001 Z 0.00255 -0.00001 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 0.04228 0.03242 Rotational constants (GHZ): 1.22003 0.88102 0.67555 1 imaginary frequencies ignored. Zero-point vibrational energy 486484.8 (Joules/Mol) 116.27266 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.15 178.06 200.19 240.68 315.23 (Kelvin) 337.69 370.74 517.04 562.06 642.63 720.32 798.39 837.26 865.38 969.90 1004.37 1056.72 1109.97 1154.07 1179.11 1262.63 1282.87 1396.84 1405.14 1416.49 1434.10 1523.77 1530.80 1538.34 1576.59 1582.18 1585.25 1669.76 1679.67 1701.10 1724.86 1730.90 1738.73 1788.02 1876.13 1921.98 2002.25 2016.26 2028.04 2035.91 2075.27 2116.34 2221.80 2396.76 2434.00 3019.49 3130.80 4288.26 4320.90 4419.57 4421.36 4554.17 4555.86 4584.48 4599.16 4639.31 4648.09 Zero-point correction= 0.185292 (Hartree/Particle) Thermal correction to Energy= 0.195295 Thermal correction to Enthalpy= 0.196239 Thermal correction to Gibbs Free Energy= 0.149523 Sum of electronic and zero-point Energies= 0.134789 Sum of electronic and thermal Energies= 0.144792 Sum of electronic and thermal Enthalpies= 0.145736 Sum of electronic and thermal Free Energies= 0.099020 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.549 39.245 98.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.772 33.283 26.412 Vibration 1 0.597 1.973 4.438 Vibration 2 0.610 1.929 3.041 Vibration 3 0.615 1.914 2.816 Vibration 4 0.624 1.883 2.466 Vibration 5 0.647 1.812 1.967 Vibration 6 0.655 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 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 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.167541D-68 -68.775880 -158.362315 Total V=0 0.283448D+17 16.452473 37.883219 Vib (Bot) 0.176134D-82 -82.754158 -190.548490 Vib (Bot) 1 0.340884D+01 0.532607 1.226373 Vib (Bot) 2 0.164985D+01 0.217444 0.500682 Vib (Bot) 3 0.146169D+01 0.164855 0.379592 Vib (Bot) 4 0.120578D+01 0.081269 0.187128 Vib (Bot) 5 0.903159D+00 -0.044236 -0.101857 Vib (Bot) 6 0.837434D+00 -0.077049 -0.177413 Vib (Bot) 7 0.754633D+00 -0.122264 -0.281524 Vib (Bot) 8 0.510256D+00 -0.292211 -0.672842 Vib (Bot) 9 0.459354D+00 -0.337853 -0.777934 Vib (Bot) 10 0.384986D+00 -0.414555 -0.954549 Vib (Bot) 11 0.328091D+00 -0.484006 -1.114464 Vib (Bot) 12 0.281473D+00 -0.550564 -1.267720 Vib (Bot) 13 0.261356D+00 -0.582768 -1.341873 Vib (Bot) 14 0.247882D+00 -0.605755 -1.394802 Vib (V=0) 0.297986D+03 2.474195 5.697045 Vib (V=0) 1 0.394532D+01 0.596082 1.372529 Vib (V=0) 2 0.222395D+01 0.347125 0.799284 Vib (V=0) 3 0.204484D+01 0.310659 0.715319 Vib (V=0) 4 0.180534D+01 0.256559 0.590749 Vib (V=0) 5 0.153233D+01 0.185351 0.426787 Vib (V=0) 6 0.147534D+01 0.168893 0.388891 Vib (V=0) 7 0.140525D+01 0.147752 0.340213 Vib (V=0) 8 0.121440D+01 0.084360 0.194247 Vib (V=0) 9 0.117897D+01 0.071504 0.164645 Vib (V=0) 10 0.113104D+01 0.053479 0.123139 Vib (V=0) 11 0.109803D+01 0.040615 0.093521 Vib (V=0) 12 0.107378D+01 0.030917 0.071188 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105807D+01 0.024516 0.056449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101850D+07 6.007962 13.833845 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024047 0.000017740 -0.000002697 2 6 -0.000072075 0.000028146 0.000012022 3 1 0.000003472 -0.000004178 -0.000011955 4 1 -0.000007827 -0.000002658 -0.000003312 5 6 -0.000017690 -0.000015293 0.000039646 6 1 0.000003188 -0.000000131 0.000000436 7 6 -0.000008701 0.000005208 -0.000023468 8 1 0.000003004 -0.000000113 0.000000239 9 6 0.000009553 -0.000003276 0.000002524 10 1 0.000000713 0.000002364 0.000000402 11 1 0.000000398 -0.000002207 0.000000425 12 6 0.000018751 0.000004101 0.000001530 13 1 -0.000000500 0.000002501 0.000000095 14 1 -0.000000775 -0.000000766 0.000001437 15 8 -0.000008386 -0.000002441 0.000000225 16 6 0.000021136 0.000009948 -0.000005939 17 6 0.000033928 -0.000015944 -0.000007533 18 8 0.000001362 -0.000001477 -0.000002821 19 6 -0.000037249 -0.000034114 0.000005610 20 1 0.000012257 0.000004041 -0.000001606 21 6 0.000021030 -0.000002288 -0.000001836 22 1 0.000007890 0.000013066 -0.000005710 23 8 -0.000007526 -0.000002227 0.000002288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072075 RMS 0.000015342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032494 RMS 0.000007754 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. Eigenvalues --- -0.05076 0.00235 0.00769 0.00979 0.01009 Eigenvalues --- 0.01157 0.01282 0.01294 0.01601 0.01852 Eigenvalues --- 0.01997 0.02402 0.02474 0.02751 0.02972 Eigenvalues --- 0.04016 0.04125 0.04144 0.04384 0.04580 Eigenvalues --- 0.05931 0.07038 0.07947 0.08475 0.08522 Eigenvalues --- 0.08782 0.08814 0.09906 0.10536 0.10811 Eigenvalues --- 0.11163 0.11203 0.11316 0.12797 0.17243 Eigenvalues --- 0.17463 0.18113 0.19505 0.24683 0.28530 Eigenvalues --- 0.30696 0.30961 0.31680 0.32022 0.32178 Eigenvalues --- 0.33750 0.35493 0.35655 0.35783 0.36734 Eigenvalues --- 0.37467 0.38319 0.39751 0.40134 0.40655 Eigenvalues --- 0.42740 0.46110 0.50231 0.57706 0.64654 Eigenvalues --- 0.69644 1.17562 1.187821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01513 -0.11925 -0.01149 0.40844 0.11565 R6 R7 R8 R9 R10 1 -0.01521 -0.11939 -0.01159 0.40933 0.11598 R11 R12 R13 R14 R15 1 0.22759 0.22705 0.00068 0.11043 0.13499 R16 R17 R18 R19 R20 1 0.00067 0.13482 -0.00090 0.00240 0.00658 R21 R22 R23 R24 R25 1 0.05391 -0.00088 0.00241 0.05402 -0.00368 R26 R27 R28 R29 R30 1 0.01018 0.00210 -0.12407 -0.01186 0.00205 R31 R32 R33 A1 A2 1 0.01032 -0.01178 -0.00369 0.01884 0.00332 A3 A4 A5 A6 A7 1 0.05050 0.01897 0.00350 0.05065 0.02364 A8 A9 A10 A11 A12 1 0.00982 -0.03617 0.00981 0.02362 -0.03614 A13 A14 A15 A16 A17 1 -0.00700 -0.00821 0.00896 0.00898 -0.00297 A18 A19 A20 A21 A22 1 0.00019 0.00894 -0.00707 -0.00816 -0.00294 A23 A24 A25 A26 A27 1 0.00018 0.00899 0.00469 0.00851 -0.01318 A28 A29 A30 A31 A32 1 0.01935 0.02015 0.05663 -0.01123 0.01926 A33 A34 A35 A36 A37 1 0.05645 0.02000 -0.01317 0.00854 0.00465 D1 D2 D3 D4 D5 1 0.07865 0.05702 -0.12657 -0.14820 -0.08141 D6 D7 D8 D9 D10 1 -0.07891 -0.07840 0.11752 0.12001 0.12052 D11 D12 D13 D14 D15 1 -0.05740 -0.07903 0.14829 0.12665 0.07872 D16 D17 D18 D19 D20 1 0.08173 0.07925 -0.12064 -0.11763 -0.12011 D21 D22 D23 D24 D25 1 -0.00007 0.01548 -0.01562 -0.00007 0.00011 D26 D27 D28 D29 D30 1 -0.00511 0.00413 0.00526 0.00004 0.00929 D31 D32 D33 D34 D35 1 -0.00397 -0.00919 0.00006 0.03971 -0.15650 D36 D37 D38 D39 D40 1 0.03343 -0.16278 -0.05942 -0.05446 -0.00010 D41 D42 D43 D44 D45 1 -0.19648 0.19664 0.00027 0.05439 0.05934 D46 D47 D48 D49 1 -0.03326 -0.03952 0.16256 0.15630 Angle between quadratic step and forces= 61.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032737 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08291 0.00000 0.00000 0.00002 0.00002 2.08292 R2 2.63492 0.00000 0.00000 0.00009 0.00009 2.63501 R3 2.81515 0.00000 0.00000 0.00007 0.00007 2.81522 R4 4.10302 -0.00001 0.00000 -0.00149 -0.00149 4.10153 R5 4.58076 -0.00002 0.00000 -0.00081 -0.00081 4.57996 R6 2.08297 -0.00002 0.00000 -0.00005 -0.00005 2.08292 R7 2.63510 -0.00003 0.00000 -0.00009 -0.00009 2.63501 R8 2.81528 -0.00001 0.00000 -0.00006 -0.00006 2.81522 R9 4.10013 0.00002 0.00000 0.00140 0.00140 4.10153 R10 4.57906 0.00000 0.00000 0.00090 0.00090 4.57996 R11 4.83684 0.00001 0.00000 0.00113 0.00113 4.83798 R12 4.83906 0.00000 0.00000 -0.00108 -0.00108 4.83798 R13 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R14 2.63945 0.00003 0.00000 0.00003 0.00003 2.63948 R15 4.97871 0.00003 0.00000 0.00097 0.00097 4.97968 R16 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07770 R17 4.97979 0.00002 0.00000 -0.00012 -0.00012 4.97968 R18 2.12813 0.00000 0.00000 0.00000 0.00000 2.12813 R19 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R20 2.87629 0.00000 0.00000 0.00000 0.00000 2.87629 R21 4.56621 0.00000 0.00000 -0.00028 -0.00028 4.56593 R22 2.12812 0.00000 0.00000 0.00001 0.00001 2.12813 R23 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R24 4.56589 0.00000 0.00000 0.00003 0.00003 4.56593 R25 2.30641 0.00000 0.00000 0.00000 0.00000 2.30642 R26 2.81225 0.00000 0.00000 -0.00010 -0.00010 2.81215 R27 2.66380 0.00000 0.00000 0.00005 0.00005 2.66385 R28 2.66471 0.00000 0.00000 0.00003 0.00003 2.66474 R29 2.06465 0.00001 0.00000 -0.00002 -0.00002 2.06463 R30 2.66391 0.00000 0.00000 -0.00006 -0.00006 2.66385 R31 2.81203 0.00001 0.00000 0.00011 0.00011 2.81215 R32 2.06454 0.00002 0.00000 0.00009 0.00009 2.06463 R33 2.30642 0.00000 0.00000 -0.00001 -0.00001 2.30642 A1 2.10287 0.00000 0.00000 -0.00004 -0.00004 2.10283 A2 2.02220 0.00000 0.00000 -0.00010 -0.00010 2.02210 A3 2.08918 0.00000 0.00000 -0.00013 -0.00013 2.08905 A4 2.10275 0.00000 0.00000 0.00008 0.00008 2.10283 A5 2.02206 0.00000 0.00000 0.00004 0.00004 2.02210 A6 2.08891 0.00001 0.00000 0.00014 0.00014 2.08905 A7 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A8 2.06149 0.00000 0.00000 0.00001 0.00001 2.06151 A9 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A10 2.06152 0.00000 0.00000 -0.00001 -0.00001 2.06151 A11 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A12 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A13 1.87304 0.00000 0.00000 -0.00003 -0.00003 1.87301 A14 1.92411 0.00000 0.00000 0.00004 0.00004 1.92414 A15 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A16 1.85504 0.00000 0.00000 0.00001 0.00001 1.85505 A17 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A18 1.92029 0.00000 0.00000 0.00000 0.00000 1.92029 A19 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A20 1.87302 -0.00001 0.00000 -0.00001 -0.00001 1.87301 A21 1.92414 0.00000 0.00000 0.00001 0.00001 1.92414 A22 1.90517 0.00000 0.00000 -0.00002 -0.00002 1.90514 A23 1.92025 0.00000 0.00000 0.00004 0.00004 1.92029 A24 1.85507 0.00000 0.00000 -0.00002 -0.00002 1.85505 A25 2.35364 0.00000 0.00000 0.00004 0.00004 2.35368 A26 2.02624 0.00000 0.00000 -0.00005 -0.00005 2.02619 A27 1.90331 0.00000 0.00000 0.00001 0.00001 1.90332 A28 1.86722 0.00000 0.00000 0.00005 0.00005 1.86727 A29 2.10146 0.00000 0.00000 0.00006 0.00006 2.10152 A30 2.19880 0.00000 0.00000 0.00001 0.00001 2.19881 A31 1.88346 0.00000 0.00000 0.00000 0.00000 1.88346 A32 1.86733 0.00000 0.00000 -0.00006 -0.00006 1.86727 A33 2.19903 -0.00001 0.00000 -0.00022 -0.00022 2.19881 A34 2.10169 0.00000 0.00000 -0.00017 -0.00017 2.10152 A35 1.90331 0.00000 0.00000 0.00001 0.00001 1.90332 A36 2.02615 0.00000 0.00000 0.00004 0.00004 2.02619 A37 2.35372 0.00000 0.00000 -0.00004 -0.00004 2.35368 D1 -2.94838 -0.00001 0.00000 -0.00060 -0.00060 -2.94898 D2 0.02409 0.00000 0.00000 -0.00065 -0.00065 0.02343 D3 0.59954 -0.00001 0.00000 0.00020 0.00020 0.59974 D4 -2.71118 -0.00001 0.00000 0.00014 0.00014 -2.71103 D5 -1.22023 0.00000 0.00000 0.00028 0.00028 -1.21996 D6 0.79292 0.00000 0.00000 0.00029 0.00029 0.79321 D7 2.95630 0.00000 0.00000 0.00032 0.00032 2.95662 D8 1.53317 0.00000 0.00000 -0.00047 -0.00047 1.53270 D9 -2.73686 0.00000 0.00000 -0.00046 -0.00046 -2.73732 D10 -0.57349 0.00001 0.00000 -0.00042 -0.00042 -0.57391 D11 -0.02296 0.00000 0.00000 -0.00047 -0.00047 -0.02343 D12 2.94947 0.00000 0.00000 -0.00049 -0.00049 2.94898 D13 2.71077 0.00001 0.00000 0.00026 0.00026 2.71103 D14 -0.59998 0.00001 0.00000 0.00024 0.00024 -0.59974 D15 -2.95687 0.00001 0.00000 0.00025 0.00025 -2.95662 D16 1.21967 0.00001 0.00000 0.00028 0.00028 1.21995 D17 -0.79352 0.00001 0.00000 0.00031 0.00031 -0.79321 D18 0.57437 -0.00001 0.00000 -0.00046 -0.00046 0.57391 D19 -1.53227 0.00000 0.00000 -0.00043 -0.00043 -1.53270 D20 2.73772 0.00000 0.00000 -0.00040 -0.00040 2.73732 D21 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D22 -2.97299 0.00000 0.00000 -0.00008 -0.00008 -2.97307 D23 2.97323 0.00000 0.00000 -0.00016 -0.00016 2.97307 D24 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D25 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D26 2.08788 0.00000 0.00000 0.00053 0.00053 2.08840 D27 -2.16602 0.00000 0.00000 0.00051 0.00051 -2.16550 D28 -2.08901 0.00001 0.00000 0.00061 0.00061 -2.08840 D29 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 D30 2.02872 0.00000 0.00000 0.00057 0.00057 2.02928 D31 2.16490 0.00001 0.00000 0.00061 0.00061 2.16551 D32 -2.02986 0.00000 0.00000 0.00058 0.00058 -2.02928 D33 -0.00057 0.00000 0.00000 0.00057 0.00057 0.00000 D34 3.12852 0.00000 0.00000 0.00045 0.00045 3.12898 D35 0.45707 0.00001 0.00000 0.00024 0.00024 0.45731 D36 -0.01015 0.00000 0.00000 0.00025 0.00025 -0.00990 D37 -2.68160 0.00001 0.00000 0.00004 0.00004 -2.68157 D38 -3.12297 0.00000 0.00000 -0.00039 -0.00039 -3.12336 D39 0.01632 0.00000 0.00000 -0.00023 -0.00023 0.01609 D40 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D41 -2.63874 0.00001 0.00000 0.00078 0.00078 -2.63795 D42 2.63788 -0.00001 0.00000 0.00008 0.00008 2.63796 D43 -0.00102 0.00000 0.00000 0.00103 0.00103 0.00000 D44 -0.01621 0.00000 0.00000 0.00013 0.00013 -0.01609 D45 3.12313 0.00000 0.00000 0.00023 0.00023 3.12336 D46 0.00987 0.00000 0.00000 0.00003 0.00003 0.00990 D47 -3.12887 0.00000 0.00000 -0.00011 -0.00011 -3.12898 D48 2.68244 -0.00001 0.00000 -0.00087 -0.00087 2.68157 D49 -0.45630 -0.00001 0.00000 -0.00101 -0.00101 -0.45731 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001071 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-8.992732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1022 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3943 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4897 -DE/DX = 0.0 ! ! R4 R(1,19) 2.1712 -DE/DX = 0.0 ! ! R5 R(1,22) 2.424 -DE/DX = 0.0 ! ! R6 R(2,3) 1.1023 -DE/DX = 0.0 ! ! R7 R(2,5) 1.3944 -DE/DX = 0.0 ! ! R8 R(2,12) 1.4898 -DE/DX = 0.0 ! ! R9 R(2,17) 2.1697 -DE/DX = 0.0 ! ! R10 R(2,20) 2.4231 -DE/DX = 0.0 ! ! R11 R(3,17) 2.5595 -DE/DX = 0.0 ! ! R12 R(4,19) 2.5607 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R14 R(5,7) 1.3967 -DE/DX = 0.0 ! ! R15 R(5,17) 2.6346 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0995 -DE/DX = 0.0 ! ! R17 R(7,19) 2.6352 -DE/DX = 0.0 ! ! R18 R(9,10) 1.1262 -DE/DX = 0.0 ! ! R19 R(9,11) 1.124 -DE/DX = 0.0 ! ! R20 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R21 R(11,21) 2.4163 -DE/DX = 0.0 ! ! R22 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R23 R(12,14) 1.124 -DE/DX = 0.0 ! ! R24 R(14,16) 2.4162 -DE/DX = 0.0 ! ! R25 R(15,16) 1.2205 -DE/DX = 0.0 ! ! R26 R(16,17) 1.4882 -DE/DX = 0.0 ! ! R27 R(16,18) 1.4096 -DE/DX = 0.0 ! ! R28 R(17,19) 1.4101 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0926 -DE/DX = 0.0 ! ! R30 R(18,21) 1.4097 -DE/DX = 0.0 ! ! R31 R(19,21) 1.4881 -DE/DX = 0.0 ! ! R32 R(19,22) 1.0925 -DE/DX = 0.0 ! ! R33 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(4,1,7) 120.4857 -DE/DX = 0.0 ! ! A2 A(4,1,9) 115.8633 -DE/DX = 0.0 ! ! A3 A(7,1,9) 119.7011 -DE/DX = 0.0 ! ! A4 A(3,2,5) 120.4785 -DE/DX = 0.0 ! ! A5 A(3,2,12) 115.8554 -DE/DX = 0.0 ! ! A6 A(5,2,12) 119.6856 -DE/DX = 0.0 ! ! A7 A(2,5,6) 120.7677 -DE/DX = 0.0 ! ! A8 A(2,5,7) 118.1149 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.3962 -DE/DX = 0.0 ! ! A10 A(1,7,5) 118.1165 -DE/DX = 0.0 ! ! A11 A(1,7,8) 120.7681 -DE/DX = 0.0 ! ! A12 A(5,7,8) 120.3946 -DE/DX = 0.0 ! ! A13 A(1,9,10) 107.3175 -DE/DX = 0.0 ! ! A14 A(1,9,11) 110.2431 -DE/DX = 0.0 ! ! A15 A(1,9,12) 113.5171 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.2859 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1579 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.0243 -DE/DX = 0.0 ! ! A19 A(2,12,9) 113.5171 -DE/DX = 0.0 ! ! A20 A(2,12,13) 107.3164 -DE/DX = 0.0 ! ! A21 A(2,12,14) 110.2448 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.1579 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.0224 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.2874 -DE/DX = 0.0 ! ! A25 A(15,16,17) 134.8534 -DE/DX = 0.0 ! ! A26 A(15,16,18) 116.0948 -DE/DX = 0.0 ! ! A27 A(17,16,18) 109.0516 -DE/DX = 0.0 ! ! A28 A(16,17,19) 106.9838 -DE/DX = 0.0 ! ! A29 A(16,17,20) 120.4048 -DE/DX = 0.0 ! ! A30 A(19,17,20) 125.9821 -DE/DX = 0.0 ! ! A31 A(16,18,21) 107.9143 -DE/DX = 0.0 ! ! A32 A(17,19,21) 106.99 -DE/DX = 0.0 ! ! A33 A(17,19,22) 125.9951 -DE/DX = 0.0 ! ! A34 A(21,19,22) 120.4178 -DE/DX = 0.0 ! ! A35 A(18,21,19) 109.0516 -DE/DX = 0.0 ! ! A36 A(18,21,23) 116.0898 -DE/DX = 0.0 ! ! A37 A(19,21,23) 134.8585 -DE/DX = 0.0 ! ! D1 D(4,1,7,5) -168.93 -DE/DX = 0.0 ! ! D2 D(4,1,7,8) 1.38 -DE/DX = 0.0 ! ! D3 D(9,1,7,5) 34.3511 -DE/DX = 0.0 ! ! D4 D(9,1,7,8) -155.3389 -DE/DX = 0.0 ! ! D5 D(4,1,9,10) -69.9142 -DE/DX = 0.0 ! ! D6 D(4,1,9,11) 45.4311 -DE/DX = 0.0 ! ! D7 D(4,1,9,12) 169.3834 -DE/DX = 0.0 ! ! D8 D(7,1,9,10) 87.8441 -DE/DX = 0.0 ! ! D9 D(7,1,9,11) -156.8107 -DE/DX = 0.0 ! ! D10 D(7,1,9,12) -32.8583 -DE/DX = 0.0 ! ! D11 D(3,2,5,6) -1.3156 -DE/DX = 0.0 ! ! D12 D(3,2,5,7) 168.9924 -DE/DX = 0.0 ! ! D13 D(12,2,5,6) 155.3157 -DE/DX = 0.0 ! ! D14 D(12,2,5,7) -34.3762 -DE/DX = 0.0 ! ! D15 D(3,2,12,9) -169.4163 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 69.882 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -45.4653 -DE/DX = 0.0 ! ! D18 D(5,2,12,9) 32.9088 -DE/DX = 0.0 ! ! D19 D(5,2,12,13) -87.7928 -DE/DX = 0.0 ! ! D20 D(5,2,12,14) 156.8599 -DE/DX = 0.0 ! ! D21 D(2,5,7,1) 0.008 -DE/DX = 0.0 ! ! D22 D(2,5,7,8) -170.3396 -DE/DX = 0.0 ! ! D23 D(6,5,7,1) 170.3535 -DE/DX = 0.0 ! ! D24 D(6,5,7,8) 0.0059 -DE/DX = 0.0 ! ! D25 D(1,9,12,2) -0.0316 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) 119.6265 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) -124.1036 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) -119.6912 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -0.0331 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 116.2368 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) 124.0396 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -116.3023 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -0.0324 -DE/DX = 0.0 ! ! D34 D(15,16,17,19) 179.2513 -DE/DX = 0.0 ! ! D35 D(15,16,17,20) 26.1879 -DE/DX = 0.0 ! ! D36 D(18,16,17,19) -0.5813 -DE/DX = 0.0 ! ! D37 D(18,16,17,20) -153.6446 -DE/DX = 0.0 ! ! D38 D(15,16,18,21) -178.9329 -DE/DX = 0.0 ! ! D39 D(17,16,18,21) 0.9349 -DE/DX = 0.0 ! ! D40 D(16,17,19,21) 0.0094 -DE/DX = 0.0 ! ! D41 D(16,17,19,22) -151.1885 -DE/DX = 0.0 ! ! D42 D(20,17,19,21) 151.1392 -DE/DX = 0.0 ! ! D43 D(20,17,19,22) -0.0587 -DE/DX = 0.0 ! ! D44 D(16,18,21,19) -0.929 -DE/DX = 0.0 ! ! D45 D(16,18,21,23) 178.9421 -DE/DX = 0.0 ! ! D46 D(17,19,21,18) 0.5654 -DE/DX = 0.0 ! ! D47 D(17,19,21,23) -179.2713 -DE/DX = 0.0 ! ! D48 D(22,19,21,18) 153.6924 -DE/DX = 0.0 ! ! D49 D(22,19,21,23) -26.1443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C10H10O3|PCUSER|16-Dec-2010|0||#N Geom=AllC heck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||OptDA2TSExo||0,1|C,-0 .0439029269,0.0023317062,-0.0084023613|C,-0.0428781392,0.0022646767,2. 7025512034|H,0.1460268232,-0.0126908191,3.7884007032|H,0.1453484789,-0 .0126387778,-1.0941569425|C,-0.2978612387,1.2054845737,2.0455147149|H, -0.3357691286,2.1530664579,2.6018333013|C,-0.2982915891,1.2054852594,0 .6487799168|H,-0.3364448662,2.1530917566,0.0925092671|C,-0.5190595338, -1.2782892409,0.5861425979|H,-1.5689044011,-1.4502348521,0.216691144|H ,0.09521185,-2.1373217303,0.2012322836|C,-0.5188936763,-1.2782128221,2 .1082107692|H,-1.5687494358,-1.4495142874,2.4779063212|H,0.0949803833, -2.1375605301,2.4930352163|O,2.5580941087,-1.9562398015,3.5658240463|C ,2.3984381571,-1.4082389479,2.4870150033|C,2.0268177473,-0.0342850666, 2.0524742327|O,2.6022625044,-2.2120140266,1.3470897759|C,2.0271800062, -0.0340255447,0.6423706923|H,2.236493619,0.8244376551,2.6946030276|C,2 .3987572076,-1.4077281038,0.2073942919|H,2.2362600496,0.8249617069,0.0 004985409|O,2.5585792432,-1.9554172121,-0.8715541206||Version=IA32W-G0 3RevE.01|State=1-A|HF=-0.0505032|RMSD=0.000e+000|RMSF=1.534e-005|ZeroP oint=0.1852923|Thermal=0.1952949|Dipole=-1.2161261,1.8203133,0.0003864 |DipoleDeriv=-0.2929146,0.1458251,0.0362387,0.525356,-0.0335014,0.1983 24,0.0785594,-0.0159996,-0.0284915,-0.2962761,0.1467287,-0.0370057,0.5 260151,-0.0346196,-0.1974459,-0.0787943,0.0160659,-0.0288354,0.0687783 ,-0.0117628,0.0277247,-0.0139843,0.0305182,-0.010272,-0.0402747,0.0001 149,0.1960115,0.0683123,-0.0116021,-0.027681,-0.0139659,0.0305099,0.01 02667,0.0403522,-0.0000835,0.1960938,-0.206296,-0.0526985,0.1812772,-0 .3523208,-0.0792213,0.0889955,0.5204955,-0.0868579,-0.1845473,0.168575 4,-0.0188656,-0.0257883,-0.0313103,0.16215,0.0631084,-0.0325134,0.0746 721,0.0912537,-0.2066794,-0.0526411,-0.1810233,-0.3525163,-0.0797056,- 0.0899276,-0.5198679,0.0864377,-0.1865338,0.1686357,-0.018931,0.025822 6,-0.0311916,0.162116,-0.0630431,0.0324092,-0.0746327,0.0912193,-0.024 4777,-0.0470571,-0.04933,-0.0108328,-0.080172,-0.0438603,0.0035395,-0. 0439473,-0.085647,0.082077,0.008874,0.0142052,0.0039369,0.0314125,-0.0 080815,0.0353706,0.0250415,0.0611788,0.0492971,-0.0048586,0.0030028,-0 .0126505,0.0799341,0.029002,0.0006802,0.0255421,0.0424227,-0.0238511,- 0.0470519,0.0494744,-0.0107826,-0.0798413,0.0437001,-0.0037156,0.04404 29,-0.0856323,0.081981,0.0088382,-0.0141841,0.0040471,0.031315,0.00812 8,-0.0352568,-0.0250481,0.0611429,0.0492352,-0.00484,-0.0030268,-0.012 7042,0.0799276,-0.0289868,-0.0005956,-0.0254947,0.0424018,-0.3609298,0 .0792065,-0.1151664,0.2473415,-0.6165683,0.3723707,-0.3000906,0.251646 1,-1.1764618,0.4939669,-0.1778407,0.0240319,-0.7216796,1.0562869,-0.11 90492,0.3537946,-0.1679409,1.913608,0.1504783,-0.0216136,-0.1938613,0. 1717805,-0.3339346,0.1701133,-0.6885787,0.18765,-0.2222505,-0.3066771, 0.1071697,0.0001758,0.181899,-0.6743573,0.00023,-0.0006391,0.0006589,- 1.4781371,0.1461331,-0.0207094,0.1944018,0.1739026,-0.3353143,-0.17032 32,0.6889159,-0.1877956,-0.2226814,0.0284475,0.0463127,0.0504679,0.102 9919,0.1211952,0.0818494,0.0577179,0.0750477,0.133705,0.494581,-0.1779 646,-0.0246185,-0.7244339,1.0575847,0.1189574,-0.354335,0.1674532,1.91 39224,0.0289277,0.0461888,-0.0504991,0.1032189,0.1212655,-0.0818789,-0 .0578274,-0.0750324,0.1336869,-0.3610299,0.0791833,0.1153633,0.2476411 ,-0.6165071,-0.3721775,0.3006359,-0.25154,-1.176824|PG=C01 [X(C10H10O3 )]|NImag=1||0.11775284,0.06828187,0.73528526,-0.12738633,0.10475214,0. 68294340,-0.06535581,0.04309796,0.00232083,0.11748713,0.04303148,-0.03 650032,-0.00479238,0.06837125,0.73497510,-0.00230186,0.00477763,-0.009 15673,0.12752323,-0.10472200,0.68275983,0.00130410,-0.00040560,0.00094 539,-0.03878147,0.00065254,-0.04479100,0.04016391,-0.00044701,-0.00007 481,0.00004635,0.00034145,-0.03731913,0.00191753,0.00187699,0.05359784 ,-0.00166864,0.00044205,0.00005558,-0.04947384,0.00574527,-0.30304930, 0.05744330,-0.00494585,0.34666253,-0.03885123,0.00067915,0.04488647,0. 00129182,-0.00039268,-0.00094660,-0.00049391,0.00005446,0.00033585,0.0 4015033,0.00035135,-0.03731358,-0.00192232,-0.00044659,-0.00007377,-0. 00004655,0.00005457,-0.00002450,-0.00000898,0.00187045,0.05359850,0.04 954495,-0.00574515,-0.30307278,0.00167123,-0.00044225,0.00005547,-0.00 033654,0.00000900,0.00000572,-0.05754978,0.00494929,0.34667097,0.01541 711,-0.00250048,0.00732030,-0.05407750,0.05818969,-0.04227990,0.002468 59,0.00514411,-0.00523472,0.00489927,0.00046999,0.00136797,0.17437556, -0.03844565,0.02505832,-0.04252262,0.00517514,-0.35008878,0.17549925,0 .00333098,-0.00535644,0.00960200,0.00322403,-0.00318883,-0.00024696,-0 .07744084,0.75538588,0.08703331,-0.10188988,-0.06757331,0.04976690,0.0 9683898,-0.15916953,-0.01121385,0.02967263,-0.01969106,-0.00108702,-0. 00086901,-0.00127861,0.01979716,0.01936612,0.75715197,0.00826113,-0.00 178942,-0.00064435,0.01085394,0.00342383,0.00257013,-0.00162732,0.0002 5145,0.00035723,-0.00031963,-0.00010206,-0.00012637,-0.04337775,0.0115 2397,-0.00235831,0.02439551,0.00062350,-0.00014174,0.00045737,0.002864 08,-0.03735149,-0.00714413,-0.00009182,-0.00018369,0.00037555,-0.00011 733,0.00010351,-0.00001913,0.00896451,-0.24249652,-0.12122975,-0.01393 778,0.28264123,-0.00058266,0.00091115,-0.00349669,-0.00067723,0.011254 76,0.00760898,0.00022382,0.00043772,0.00017243,0.00039825,-0.00062205, -0.00012928,0.00345384,-0.12061582,-0.10742922,-0.00378995,0.13477919, 0.13319012,-0.05410455,0.05811869,0.04222797,0.01537723,-0.00244765,-0 .00737391,0.00489252,0.00047138,-0.00136650,0.00248663,0.00514270,0.00 523931,-0.06679275,0.00276624,-0.01215334,0.00524706,0.00077799,0.0010 4324,0.17427191,0.00517103,-0.35025666,-0.17561091,-0.03847923,0.02506 159,0.04252766,0.00323655,-0.00318869,0.00024597,0.00330549,-0.0053552 5,-0.00960635,0.00280580,-0.10681414,0.06873374,0.00118124,-0.00122768 ,-0.02811369,-0.07740650,0.75552816,-0.04971805,-0.09694364,-0.1592264 5,-0.08716323,0.10184895,-0.06751216,0.00110279,0.00086874,-0.00127787 ,0.01118190,-0.02967443,-0.01969630,0.01194127,-0.06870685,-0.38381629 ,0.00541057,-0.00868254,-0.02871578,-0.01944965,-0.01923596,0.75716501 ,0.01084407,0.00340495,-0.00257439,0.00826615,-0.00178985,0.00063621,- 0.00031924,-0.00010084,0.00012560,-0.00162788,0.00025111,-0.00035786,0 .00523854,0.00119732,-0.00543305,-0.00151348,-0.00020320,0.00003217,-0 .04337739,0.01158475,0.00233950,0.02440073,0.00286481,-0.03736255,0.00 714061,0.00061914,-0.00013917,-0.00045812,-0.00011701,0.00010352,0.000 01913,-0.00009216,-0.00018359,-0.00037574,0.00078223,-0.00123030,0.008 68800,-0.00020291,0.00047203,-0.00010528,0.00901866,-0.24249656,0.1212 1349,-0.01399395,0.28265079,0.00067248,-0.01125878,0.00761125,0.000578 95,-0.00091171,-0.00349637,-0.00039855,0.00062215,-0.00012921,-0.00022 237,-0.00043779,0.00017255,-0.00106338,0.02811530,-0.02871652,-0.00003 180,0.00010528,-0.00044458,-0.00347941,0.12060239,-0.10741681,0.003842 56,-0.13476266,0.13317622,-0.06976763,-0.07040993,0.02933131,0.0097333 1,-0.00887863,-0.01158059,-0.00007839,-0.00110382,-0.00020018,0.001984 76,-0.00660241,0.00683549,-0.00315173,0.00541537,-0.00895692,-0.000828 81,-0.00010245,0.00002306,0.00448294,0.00568076,0.00967854,0.00372088, 0.00180964,0.00070475,0.50554624,-0.05898959,-0.23285025,0.08208499,-0 .00315414,-0.00323122,-0.03349698,-0.00198385,-0.00267742,-0.00081142, -0.00565814,-0.00500740,0.00979194,0.00092838,-0.00315992,0.00256896,- 0.00001358,0.00006515,0.00007740,-0.00760215,-0.06029284,0.00004187,-0 .00054268,-0.00155160,-0.00152279,0.00843070,0.59301676,0.03115563,0.0 7631462,-0.10641219,-0.00792145,-0.02325755,-0.03232028,0.00102955,-0. 00082019,-0.00005628,0.01253690,0.02592285,-0.01789192,-0.00197407,0.0 0140415,-0.00402673,0.00020273,0.00014972,-0.00005356,-0.00367406,-0.0 0549468,0.01390781,0.00235456,-0.00114340,-0.00085104,-0.01042324,-0.0 1223389,0.56639199,-0.01774212,-0.01888518,0.00051940,0.00031569,-0.00 031855,0.00041547,0.00006121,0.00006432,-0.00000525,-0.00011612,-0.000 13708,0.00023927,-0.00013737,0.00048728,-0.00090238,0.00000216,-0.0000 0574,0.00000092,-0.00030914,0.00117194,0.00131193,0.00019552,0.0000457 0,0.00005296,-0.24305904,-0.03065143,-0.07214283,0.29094370,-0.0273067 0,-0.01554026,-0.00143930,0.00085983,-0.00094999,0.00029158,-0.0000411 9,0.00008091,0.00009984,-0.00014657,-0.00018519,0.00026061,-0.00045434 ,0.00093617,-0.00135126,-0.00008675,-0.00002250,0.00003264,-0.00087356 ,0.00031482,0.00224761,0.00072749,0.00014727,-0.00003428,-0.03229630,- 0.04226741,-0.01187560,0.04321724,0.05182960,0.00557423,0.00304579,0.0 0573499,0.00023389,0.00121052,-0.00216673,-0.00059629,-0.00033054,-0.0 0003899,0.00008194,0.00024171,-0.00020248,0.00044092,-0.00048595,0.000 74882,-0.00002517,0.00000424,-0.00001868,0.00053164,-0.00001857,-0.001 06019,-0.00035948,-0.00006960,0.00004605,-0.06853814,-0.01077046,-0.05 992503,0.08420204,0.01183330,0.08092337,0.00618265,-0.00423334,-0.0015 4198,-0.00053306,0.00010407,-0.00024617,0.00000497,-0.00005914,-0.0000 2678,0.00006659,0.00007043,-0.00008205,0.00007316,-0.00016566,0.000378 64,0.00003343,-0.00000196,0.00000207,-0.00013463,-0.00152387,0.0004196 3,-0.00005765,-0.00027030,-0.00019042,-0.11036859,0.10155579,0.0445147 4,-0.02681961,0.02095027,0.00493736,0.13375751,0.00909052,-0.03767131, -0.00235057,-0.00028982,0.00018336,0.00023347,0.00000526,0.00008322,-0 .00001009,-0.00003567,-0.00037173,0.00034321,0.00021919,-0.00011377,0. 00052826,0.00004559,0.00000883,-0.00000660,-0.00037702,-0.00248854,0.0 0126919,-0.00024587,-0.00048609,-0.00030941,0.10051582,-0.17542312,-0. 06119443,0.00676628,0.00149524,-0.00048059,-0.11687720,0.21582437,-0.0 0419750,0.00594311,0.00580156,0.00042713,0.00003394,-0.00206652,-0.000 03746,-0.00035016,-0.00017159,-0.00005492,0.00061950,-0.00009884,-0.00 012097,0.00036117,-0.00055115,-0.00010753,-0.00000961,0.00000042,0.000 88487,0.00184764,0.00040498,0.00006028,0.00018677,0.00016776,0.0444006 3,-0.06014354,-0.06631473,-0.00325915,0.00275224,0.00548360,-0.0538234 5,0.07106422,0.08473399,0.00973178,-0.00887481,0.01155118,-0.06979489, -0.07049957,-0.02936251,0.00196959,-0.00660250,-0.00683479,-0.00007491 ,-0.00110246,0.00019960,0.00446699,0.00568549,-0.00967437,0.00371312,0 .00181113,-0.00070792,-0.00314398,0.00541758,0.00895981,-0.00082876,-0 .00010198,-0.00002283,-0.06791779,0.00178711,0.00074942,-0.00346995,-0 .00203364,-0.02763494,0.00236346,0.00402290,0.01646055,0.50558923,-0.0 0314170,-0.00323121,0.03350964,-0.05906011,-0.23272169,-0.08200048,-0. 00566379,-0.00500469,-0.00979021,-0.00198398,-0.00267895,0.00081216,-0 .00761101,-0.06029323,-0.00004360,-0.00054238,-0.00155296,0.00152319,0 .00092965,-0.00315971,-0.00256607,-0.00001380,0.00006504,-0.00007755,0 .00178742,-0.06926389,0.00061658,-0.00118823,0.00429926,-0.00443416,0. 00290705,-0.00109108,-0.02183251,0.00842332,0.59296748,0.00790266,0.02 327379,-0.03233553,-0.03118397,-0.07621756,-0.10636393,-0.01254652,-0. 02591771,-0.01788969,-0.00103093,0.00082000,-0.00005641,0.00368125,0.0 0548603,0.01391056,-0.00235629,0.00114201,-0.00084884,0.00197416,-0.00 140956,-0.00403466,-0.00020236,-0.00014976,-0.00005338,-0.00078509,-0. 00063808,-0.24267057,-0.01117199,-0.00308425,-0.02611947,0.00594227,-0 .00945095,-0.02439147,0.01041825,0.01218159,0.56636780,0.00031319,-0.0 0031892,-0.00041581,-0.01776666,-0.01888000,-0.00051162,-0.00011694,-0 .00013746,-0.00023964,0.00006160,0.00006453,0.00000518,-0.00030917,0.0 0117069,-0.00131081,0.00019569,0.00004597,-0.00005310,-0.00013707,0.00 048732,0.00090175,0.00000209,-0.00000577,-0.00000094,-0.00346252,-0.00 118117,0.01116943,0.00091773,0.00000261,-0.00047432,0.00006221,-0.0001 6318,-0.00009000,-0.24307760,-0.03052784,0.07219505,0.29096549,0.00085 817,-0.00095087,-0.00029240,-0.02730029,-0.01551572,0.00144706,-0.0001 4792,-0.00018478,-0.00026022,-0.00004108,0.00008088,-0.00010005,-0.000 87753,0.00031554,-0.00224520,0.00072653,0.00014777,0.00003369,-0.00045 304,0.00093636,0.00135114,-0.00008672,-0.00002249,-0.00003253,-0.00202 732,0.00430259,0.00307399,0.00000284,0.00070834,-0.00033080,-0.0000176 1,-0.00009968,0.00013934,-0.03216701,-0.04223279,0.01184071,0.04306881 ,0.05178368,-0.00023257,-0.00121231,-0.00216365,-0.00556680,-0.0030427 5,0.00573569,-0.00008323,-0.00024174,-0.00020211,0.00059592,0.00033010 ,-0.00003886,-0.00053249,0.00002178,-0.00106175,0.00035896,0.00006968, 0.00004570,-0.00044094,0.00048746,0.00075175,0.00002501,-0.00000420,-0 .00001876,0.02763202,0.00441302,-0.02613020,0.00047404,0.00032823,-0.0 0160494,-0.00021311,-0.00002005,-0.00198447,0.06859437,0.01074147,-0.0 5996086,-0.08426324,-0.01178722,0.08096671,-0.00053081,0.00010373,0.00 024591,0.00618279,-0.00425982,0.00154422,0.00006680,0.00007027,0.00008 193,0.00000450,-0.00005898,0.00002679,-0.00013480,-0.00152592,-0.00042 037,-0.00005683,-0.00027070,0.00019070,0.00007308,-0.00016595,-0.00037 885,0.00003348,-0.00000184,-0.00000214,0.00236182,0.00291038,-0.005941 76,0.00006181,-0.00001790,0.00021272,0.00060474,-0.00012072,0.00004871 ,-0.11028282,0.10153244,-0.04447969,-0.02680327,0.02096519,-0.00493243 ,0.13365938,-0.00028928,0.00018390,-0.00023380,0.00906512,-0.03766768, 0.00235152,-0.00003529,-0.00037154,-0.00034307,0.00000521,0.00008327,0 .00001010,-0.00037859,-0.00248974,-0.00126788,-0.00024442,-0.00048604, 0.00030947,0.00021875,-0.00011387,-0.00052883,0.00004575,0.00000880,0. 00000662,0.00402167,-0.00109242,0.00945213,-0.00016274,-0.00009996,0.0 0002016,-0.00012068,0.00067647,-0.00038397,0.10049144,-0.17553549,0.06 120588,0.00678231,0.00147933,0.00048182,-0.11684221,0.21595075,-0.0004 2632,-0.00003651,-0.00207027,0.00419206,-0.00594628,0.00579954,0.00005 467,-0.00061886,-0.00009875,0.00003765,0.00035058,-0.00017168,-0.00088 496,-0.00184502,0.00040139,-0.00005976,-0.00018682,0.00016782,0.000120 38,-0.00035981,-0.00054783,0.00010753,0.00000951,0.00000036,-0.0164545 9,0.02184178,-0.02439116,0.00008928,-0.00013966,-0.00198153,-0.0000477 6,0.00038504,-0.00152829,-0.04436528,0.06015728,-0.06630078,0.00326481 ,-0.00275923,0.00548463,0.05378366,-0.07108042,0.08472171,0.00143551,- 0.00086684,-0.00005642,0.00101852,-0.00116383,-0.00031291,0.00036562,- 0.00044575,0.00006418,-0.00004628,0.00003084,0.00003092,-0.00006143,0. 00101967,-0.00156364,-0.00007025,-0.00005868,-0.00003593,-0.00009433,0 .00082804,0.00146694,-0.00004977,-0.00004059,0.00000331,-0.00033705,0. 00003863,-0.00001803,0.00001299,-0.00002577,-0.00000195,-0.00002046,0. 00005432,0.00001010,-0.00112493,0.00043981,-0.00039119,0.00004692,0.00 001690,0.00002821,-0.00043932,-0.00019594,0.00022650,0.04546094,0.0024 1805,-0.00230238,-0.00013013,-0.00002542,-0.00232857,0.00092878,-0.000 14111,0.00004206,0.00033439,-0.00003239,0.00004702,-0.00023465,0.00003 866,0.00157061,-0.00190896,-0.00023224,0.00013026,0.00008254,0.0003791 0,0.00148933,0.00247071,-0.00023774,0.00021914,-0.00013220,-0.00035511 ,0.00015474,0.00007378,-0.00002822,-0.00004850,-0.00008356,0.00000229, -0.00010200,-0.00002728,0.00004476,0.00013908,-0.00011689,-0.00004321, 0.00011652,0.00012440,0.00063349,-0.00048632,0.00045769,-0.07374089,0. 27452278,-0.00252394,0.00230227,0.00058611,0.00040608,0.00279108,-0.00 130371,-0.00090640,0.00055123,-0.00084606,0.00018450,-0.00013958,0.000 19757,-0.00042660,-0.00173322,0.00298088,0.00016485,-0.00021652,-0.000 18193,0.00014776,-0.00179150,-0.00252858,0.00024272,-0.00018701,0.0001 8122,0.00034489,-0.00004085,-0.00002468,0.00001104,0.00012262,0.000119 47,0.00033136,-0.00000018,0.00006787,-0.00049934,0.00006162,0.00041759 ,0.00003157,-0.00010352,-0.00016725,-0.00101171,0.00015393,-0.00093062 ,0.12543077,-0.42256194,0.92866664,-0.00797154,0.00545100,0.00011231,- 0.01697314,0.01236004,0.00014751,0.00012110,0.00011740,0.00027290,0.00 026278,-0.00014393,0.00001512,0.00024800,-0.00550530,0.00869544,0.0004 7135,0.00012625,0.00008483,0.00036161,-0.00478301,-0.00885142,0.000408 79,0.00010653,0.00002527,0.00069850,0.00016218,-0.00046444,0.00003714, 0.00009513,-0.00001734,-0.00001259,-0.00024239,-0.00013302,-0.00061148 ,0.00042040,-0.00106336,-0.00000059,0.00009322,0.00011245,-0.00509684, -0.00295602,0.00036137,-0.07109406,0.06056907,-0.11729568,0.21412985,- 0.01283387,0.00859866,0.00037055,0.01040263,0.00371382,-0.00355366,-0. 00105556,-0.00006085,-0.00104614,0.00068172,0.00004364,0.00071964,0.00 099551,-0.00515750,0.00459698,0.00043490,-0.00004854,-0.00015942,-0.00 186738,-0.00410993,-0.00859263,0.00051843,-0.00093789,0.00042257,0.001 83487,-0.00026498,0.00020528,0.00012419,0.00022164,0.00002917,-0.00053 871,0.00019560,-0.00002756,-0.00014003,0.00053226,0.00069961,0.0001544 2,-0.00052707,-0.00050621,-0.00247046,0.00053844,-0.00028842,0.0614527 4,-0.26052426,0.40689689,-0.14233432,0.70045101,0.00300259,-0.00262744 ,-0.00189813,0.00076345,-0.00492617,0.00201654,0.00175309,-0.00111204, 0.00092276,-0.00047547,0.00031615,-0.00019002,0.00113395,0.00287203,-0 .00558197,-0.00017770,0.00032605,0.00022774,-0.00084532,0.00270055,0.0 0362239,-0.00032868,0.00013072,-0.00025920,-0.00088476,0.00014758,-0.0 0006739,0.00004795,-0.00025382,-0.00021608,-0.00091073,0.00009244,-0.0 0014246,-0.00011102,0.00024196,-0.00035183,0.00001841,0.00013812,0.000 22919,0.00080651,-0.00026009,0.00192983,-0.11262034,0.38245177,-0.7770 2985,0.11568326,-0.37985174,1.18420092,0.05371935,-0.03491288,-0.00812 032,0.08067114,-0.05228380,-0.00088001,-0.00760467,0.00057536,0.004942 46,-0.00249037,0.00036992,-0.00141099,-0.02680744,0.05845532,-0.074192 44,-0.00366895,0.00003226,0.00034112,-0.01222233,0.03882935,0.06100254 ,-0.00288111,-0.00061035,-0.00016054,-0.00740867,-0.00073038,-0.000832 66,-0.00036701,-0.00077909,0.00029841,0.00027301,0.00029345,-0.0000886 4,-0.02105947,-0.00680628,0.00143313,-0.00055985,-0.00216256,-0.001286 92,0.00027496,0.00081642,0.00003973,0.01209536,0.01258601,-0.00862033, -0.07517380,0.03139688,-0.01925764,0.11123046,0.00849635,-0.00455497,- 0.00080355,-0.00512768,-0.00993541,0.00082898,0.00106315,0.00042490,-0 .00009041,-0.00091149,0.00000260,-0.00031321,0.00621584,-0.00152453,-0 .00022691,-0.00017356,-0.00035750,-0.00001614,0.00482033,0.00081462,0. 00629123,-0.00040872,0.00062923,-0.00034867,-0.00186751,0.00008142,-0. 00038768,-0.00004245,-0.00020996,0.00010984,0.00017734,0.00009094,-0.0 0000484,-0.00584024,-0.00128291,0.00039029,-0.00048155,-0.00043469,-0. 00026741,-0.00070378,-0.00034806,0.00021162,0.01163928,-0.02708515,0.0 2759877,0.04243301,-0.23432722,0.06008809,-0.03348197,0.66435604,-0.08 688208,0.04864044,-0.00409480,-0.08733022,0.05077440,-0.01346704,0.009 97152,-0.00071494,-0.00571738,0.00258200,-0.00044002,0.00169243,0.0116 4783,-0.05071190,0.07600691,0.00404335,0.00023073,-0.00055249,0.006626 40,-0.04460876,-0.07536445,0.00351523,-0.00014728,0.00058951,0.0094688 2,0.00057010,0.00066401,0.00051552,0.00137125,-0.00040022,-0.00049527, -0.00046548,0.00017708,0.01037989,0.00175084,0.00050457,0.00032004,0.0 0106670,0.00044467,-0.00051223,-0.00033940,-0.00011125,-0.00928055,0.0 4519021,-0.02756526,-0.02932096,0.03618367,-0.06689072,0.12637516,0.11 748014,0.70624725,0.00246970,-0.00237546,-0.00038029,0.00247726,-0.002 37859,0.00038032,-0.00009827,0.00010388,0.00002620,-0.00009753,0.00010 377,-0.00002599,-0.00003724,0.00169357,-0.00257077,-0.00011597,-0.0000 2071,-0.00001083,-0.00003785,0.00169326,0.00256929,-0.00011585,-0.0000 2078,0.00001096,-0.00132544,0.00026752,-0.00024387,-0.00003960,0.00003 081,0.00002908,0.00001120,-0.00018045,0.00027444,-0.00132644,0.0002667 0,0.00024416,-0.00003959,0.00003086,-0.00002914,0.00001098,-0.00017998 ,-0.00027435,0.01171274,-0.00276519,-0.00152582,-0.06009661,0.03961457 ,0.03193467,0.01017552,0.02290172,0.01278744,0.07542674,-0.00003214,-0 .00145984,-0.00016303,-0.00002551,-0.00146149,0.00016354,-0.00004592,0 .00002604,0.00022812,-0.00004500,0.00002608,-0.00022819,0.00051554,0.0 0059028,-0.00071086,-0.00021355,0.00016175,0.00006319,0.00051590,0.000 59122,0.00070970,-0.00021358,0.00016138,-0.00006297,0.00001091,0.00014 104,0.00010309,-0.00006307,0.00009962,-0.00006270,0.00056945,-0.000349 32,0.00020933,0.00000908,0.00014029,-0.00010273,-0.00006295,0.00009955 ,0.00006251,0.00056932,-0.00034886,-0.00020955,-0.00237441,0.02054515, 0.00282234,0.03954414,-0.19918130,-0.12978105,0.02120444,-0.07069680,- 0.02956687,-0.12145505,0.50569196,0.00419497,-0.00188486,0.00071651,-0 .00420221,0.00188929,0.00071883,-0.00013052,0.00044478,-0.00023001,0.0 0012970,-0.00044445,-0.00022904,-0.00140051,0.00003184,0.00174964,-0.0 0005314,-0.00030568,-0.00007166,0.00140034,-0.00003199,0.00175337,0.00 005267,0.00030388,-0.00007090,-0.00054353,0.00021545,-0.00016216,-0.00 000372,0.00000211,0.00011413,0.00035852,-0.00009371,-0.00046684,0.0005 4390,-0.00021519,-0.00016190,0.00000413,-0.00000225,0.00011396,-0.0003 5848,0.00009335,-0.00046715,-0.00057880,-0.00201972,-0.13217792,0.0285 9669,-0.10930682,-0.14456546,0.01212412,-0.03499900,-0.00666298,-0.000 10587,0.00003508,0.56024669,0.08024613,-0.05217039,0.00079631,0.053690 39,-0.03485410,0.00812129,-0.00250220,0.00037013,0.00140949,-0.0075606 7,0.00057242,-0.00491238,-0.01225172,0.03878099,-0.06091270,-0.0028777 2,-0.00061420,0.00016026,-0.02669618,0.05832743,0.07409600,-0.00366370 ,0.00003097,-0.00033701,-0.02100633,-0.00679548,-0.00142631,-0.0005582 3,-0.00215859,0.00128577,0.00027141,0.00081603,-0.00003971,-0.00740151 ,-0.00073218,0.00083612,-0.00036534,-0.00077746,-0.00029950,0.00027155 ,0.00029347,0.00008700,-0.00079848,-0.00150339,0.00158941,0.01143298,0 .02198713,-0.01504618,-0.10648563,-0.01097115,0.07661795,0.01018899,0. 02119864,-0.01210716,0.11150975,-0.00513621,-0.00991915,-0.00082921,0. 00851474,-0.00456324,0.00080129,-0.00091225,0.00000313,0.00031488,0.00 106548,0.00042158,0.00008766,0.00482527,0.00081234,-0.00629448,-0.0004 0611,0.00063200,0.00034996,0.00618421,-0.00150846,0.00022001,-0.000172 53,-0.00035533,0.00001568,-0.00582105,-0.00128066,-0.00038632,-0.00048 104,-0.00043254,0.00026591,-0.00070197,-0.00034849,-0.00021197,-0.0018 7183,0.00008127,0.00038829,-0.00004296,-0.00021030,-0.00010956,0.00017 864,0.00009153,0.00000483,0.00155961,-0.00469605,0.00398494,0.00962248 ,-0.03090988,0.04892194,-0.01099195,-0.06669249,0.01229352,0.02288692, -0.07073404,0.03500714,-0.03357381,0.66466201,0.08707372,-0.05073136,- 0.01348690,0.08705287,-0.04866592,-0.00413763,-0.00259958,0.00044127,0 .00169533,-0.00991637,0.00071190,-0.00569269,-0.00666352,0.04462144,-0 .07536773,-0.00351438,0.00014740,0.00059186,-0.01160625,0.05067724,0.0 7598576,-0.00404069,-0.00022963,-0.00054972,-0.01036709,-0.00174834,0. 00050782,-0.00032117,-0.00106571,0.00044284,0.00051172,0.00033849,-0.0 0011326,-0.00948083,-0.00057178,0.00066937,-0.00051523,-0.00137243,-0. 00040169,0.00049596,0.00046633,0.00017557,-0.00205771,-0.00302778,0.00 483470,-0.00219008,0.06132064,-0.05821902,-0.07660010,-0.01211882,-0.3 7006139,-0.01277246,0.02955542,-0.00661126,-0.12632766,-0.11758973,0.7 0627624,-0.01018729,0.00582644,-0.00014219,-0.02731612,0.00158496,-0.0 0084188,-0.00031444,-0.00039820,0.00021687,0.00029713,-0.00003308,0.00 017869,-0.00192894,-0.00701045,0.00994552,0.00053370,0.00004444,-0.000 02917,0.00159881,-0.00586259,-0.00972639,0.00039231,0.00006760,0.00003 883,0.00119440,0.00012654,0.00011400,0.00006081,0.00016867,-0.00004246 ,-0.00008689,-0.00007399,0.00001565,0.00071990,0.00023844,0.00021826,- 0.00003717,0.00005774,-0.00000244,-0.00013989,-0.00007334,0.00004088,- 0.00033552,0.00045495,-0.00010516,0.00338173,0.00582158,0.00156985,-0. 02373933,-0.04894216,-0.05250306,-0.00039312,0.00162933,0.00056328,0.0 1136018,0.00001652,0.01282246,0.04354092,0.00044033,-0.00017983,0.0001 2531,-0.00539852,-0.00021428,0.00001554,-0.00018629,-0.00000223,0.0003 0997,-0.00004369,-0.00000257,-0.00007522,0.00043456,0.00016134,0.00068 291,0.00002701,0.00008731,0.00005462,0.00022290,-0.00029920,-0.0002381 2,0.00005021,0.00014162,-0.00002083,-0.00005428,-0.00001458,-0.0000178 6,-0.00001113,-0.00001552,-0.00001026,0.00001971,-0.00002232,0.0000072 6,0.00011088,-0.00005324,-0.00007903,-0.00001658,0.00005152,0.00006678 ,-0.00000679,-0.00004291,0.00000489,0.00061934,0.00026840,0.00020239,- 0.00254754,-0.02920745,-0.01140897,-0.04083179,-0.21652145,-0.13514145 ,0.00148148,-0.00267788,-0.00200544,-0.00149757,0.00314454,-0.00490292 ,0.04667394,0.24678816,0.00260262,-0.00171050,-0.00051869,0.00168162,- 0.00150182,0.00134348,0.00062319,0.00022720,-0.00002472,-0.00019866,0. 00000995,-0.00009738,-0.00090839,0.00162678,-0.00204667,-0.00009068,0. 00001995,0.00008538,-0.00000661,0.00122948,0.00225861,-0.00014197,0.00 006919,-0.00006830,-0.00031271,-0.00003882,-0.00007086,-0.00002029,-0. 00004042,0.00000673,0.00000349,0.00002180,-0.00002693,-0.00001797,0.00 000223,-0.00016869,0.00000359,0.00002304,0.00005262,0.00002501,0.00000 051,0.00002041,-0.00085255,0.00039832,-0.00140249,0.00293630,0.0029181 5,0.00756877,-0.03518277,-0.13334103,-0.13325119,-0.00144449,0.0028214 8,0.00150760,-0.00657932,-0.02281811,-0.02878159,0.03814472,0.15010479 ,0.15745848,-0.01692855,0.01232739,-0.00014558,-0.00798401,0.00545235, -0.00010820,0.00026437,-0.00014399,-0.00001530,0.00012074,0.00011666,- 0.00027356,0.00036211,-0.00478382,0.00885502,0.00040843,0.00010719,-0. 00002517,0.00024675,-0.00550098,-0.00869336,0.00047076,0.00012643,-0.0 0008539,-0.00061041,0.00041807,0.00106189,-0.00000090,0.00009366,-0.00 011237,-0.00509326,-0.00295409,-0.00036202,0.00069952,0.00016248,0.000 46415,0.00003716,0.00009509,0.00001746,-0.00001298,-0.00024244,0.00013 309,0.00338291,0.00222552,0.00486020,-0.00170267,-0.01538630,-0.005914 76,0.01144107,0.00964046,0.00222063,-0.06007372,0.03950901,-0.02852797 ,-0.07519458,0.04246484,0.02932986,0.00379499,0.00057752,-0.00120543,0 .21412323,0.01039730,0.00373509,0.00354912,-0.01289573,0.00862585,-0.0 0036787,0.00068650,0.00004350,-0.00072133,-0.00106122,-0.00006069,0.00 104863,-0.00186340,-0.00411929,0.00860957,0.00051804,-0.00094187,-0.00 042464,0.00099407,-0.00516801,-0.00460173,0.00043464,-0.00004986,0.000 15985,-0.00014400,0.00052688,-0.00070126,0.00015566,-0.00052715,0.0005 0813,-0.00247226,0.00053921,0.00028951,0.00184448,-0.00026436,-0.00020 687,0.00012473,0.00022273,-0.00002895,-0.00054019,0.00019424,0.0000278 7,0.00206576,-0.00361704,-0.02203122,-0.01539706,0.05708219,0.03240888 ,0.02205751,-0.03087235,-0.06137395,0.03959242,-0.19923623,0.10920530, 0.03142158,-0.23440867,-0.03621935,-0.00085960,-0.00249740,0.00073716, -0.14236313,0.70027960,-0.00074482,0.00492989,0.00201829,-0.00303846,0 .00264427,-0.00190148,0.00047973,-0.00031633,-0.00019032,-0.00175500,0 .00111035,0.00092425,0.00084758,-0.00271063,0.00364341,0.00032931,-0.0 0013129,-0.00025968,-0.00113377,-0.00288061,-0.00559342,0.00017861,-0. 00032469,0.00022736,0.00010954,-0.00024375,-0.00035289,-0.00001797,-0. 00013859,0.00023012,-0.00080701,0.00026004,0.00192994,0.00089016,-0.00 014765,-0.00006825,-0.00004800,0.00025507,-0.00021569,0.00090984,-0.00 009266,-0.00014215,0.00080152,-0.00180378,0.01537712,0.00594832,-0.032 30862,-0.15673915,0.01510682,-0.04893329,-0.05826691,-0.03187490,0.129 70369,-0.14437900,0.01925484,-0.06018111,-0.06693442,-0.00065976,0.002 40678,-0.00395062,-0.11595018,0.37977401,1.18425304,-0.02723023,0.0015 9429,0.00083489,-0.01019604,0.00582332,0.00014584,0.00029928,-0.000033 11,-0.00017850,-0.00031455,-0.00039649,-0.00021613,0.00160487,-0.00585 850,0.00971981,0.00039185,0.00006792,-0.00003885,-0.00193432,-0.007000 13,-0.00993935,0.00053263,0.00004464,0.00002855,0.00071962,0.00023778, -0.00021808,-0.00003694,0.00005785,0.00000248,-0.00013993,-0.00007357, -0.00004068,0.00119435,0.00012634,-0.00011480,0.00006065,0.00016870,0. 00004276,-0.00008675,-0.00007409,-0.00001536,-0.00050346,0.00033157,-0 .00070640,0.00379647,-0.00084952,0.00065852,0.01137199,0.00000512,-0.0 1279256,-0.00039106,0.00162987,-0.00056509,-0.02371461,-0.04884959,0.0 5238180,-0.00189015,0.00020718,0.00052540,0.00337999,0.00582805,-0.001 56552,0.04342288,-0.00538821,-0.00021261,-0.00001704,0.00044110,-0.000 18098,-0.00012436,-0.00004406,-0.00000260,0.00007518,-0.00018405,-0.00 000211,-0.00030951,0.00022351,-0.00030083,0.00023915,0.00005049,0.0001 4218,0.00002096,0.00043070,0.00015972,-0.00068473,0.00002769,0.0000873 7,-0.00005455,0.00011179,-0.00005296,0.00007942,-0.00001662,0.00005163 ,-0.00006703,-0.00000659,-0.00004303,-0.00000499,-0.00005481,-0.000014 28,0.00001811,-0.00001119,-0.00001571,0.00001021,0.00001977,-0.0000222 7,-0.00000727,-0.00027105,0.00071230,0.00001944,0.00058093,-0.00249731 ,-0.00240798,-0.00149956,0.00313809,0.00490605,0.00147894,-0.00267818, 0.00200600,-0.04073841,-0.21670713,0.13519197,0.00020695,0.00039662,0. 00006280,-0.00253331,-0.02920965,0.01139840,0.04655797,0.24698395,-0.0 0167908,0.00149905,0.00133896,-0.00260768,0.00171165,-0.00051816,0.000 19937,-0.00001007,-0.00009745,-0.00062189,-0.00022654,-0.00002425,0.00 000756,-0.00122925,0.00225838,0.00014185,-0.00006940,-0.00006846,0.000 90604,-0.00162624,-0.00204563,0.00009052,-0.00001996,0.00008531,0.0000 1773,-0.00000225,-0.00016912,-0.00000344,-0.00002311,0.00005277,-0.000 02513,-0.00000053,0.00002055,0.00031322,0.00003887,-0.00007104,0.00002 032,0.00004056,0.00000678,-0.00000361,-0.00002194,-0.00002683,-0.00041 477,0.00082235,-0.00006864,0.00120620,-0.00073562,-0.00395126,0.006579 73,0.02282766,-0.02876807,0.00144421,-0.00282330,0.00150718,0.03508901 ,0.13339319,-0.13321323,-0.00052587,-0.00006236,0.00017536,-0.00293350 ,-0.00293737,0.00757144,-0.03805217,-0.15014883,0.15740770,0.00101642, -0.00116327,0.00031304,0.00143858,-0.00086783,0.00005560,-0.00004651,0 .00003079,-0.00003070,0.00036578,-0.00044546,-0.00006406,-0.00009440,0 .00082893,-0.00146889,-0.00004976,-0.00004070,-0.00000342,-0.00006147, 0.00102021,0.00156488,-0.00007016,-0.00005871,0.00003608,-0.00112384,0 .00044044,0.00039053,0.00004711,0.00001658,-0.00002828,-0.00043647,-0. 00019582,-0.00022751,-0.00033755,0.00003848,0.00001796,0.00001293,-0.0 0002581,0.00000194,-0.00002028,0.00005432,-0.00001013,-0.00055639,-0.0 0058007,-0.00012137,0.00338377,0.00206125,-0.00080265,-0.00079893,0.00 155885,0.00205889,0.01171091,-0.00237466,0.00060916,0.01209119,0.01164 145,0.00929109,-0.00050381,-0.00027095,0.00041495,-0.07112991,0.061481 05,0.11274191,-0.00033443,0.00061790,0.00085220,0.04549696,-0.00003330 ,-0.00232826,-0.00092789,0.00243119,-0.00230598,0.00012916,-0.00003374 ,0.00004703,0.00023455,-0.00013955,0.00004184,-0.00033487,0.00037777,0 .00149031,-0.00247299,-0.00023761,0.00021964,0.00013258,0.00004040,0.0 0157138,0.00190840,-0.00023209,0.00013020,-0.00008245,0.00004575,0.000 14043,0.00011754,-0.00004345,0.00011655,-0.00012497,0.00063339,-0.0004 8671,-0.00045793,-0.00035733,0.00015426,-0.00007311,-0.00002814,-0.000 04863,0.00008337,0.00000257,-0.00010160,0.00002705,-0.00058059,0.00123 507,0.00129368,0.00222638,-0.00362671,0.00179797,-0.00151560,-0.004692 62,0.00303499,-0.00276786,0.02054601,0.00207464,0.01259856,-0.02708010 ,-0.04521133,0.00033425,0.00071251,-0.00082209,0.06059023,-0.26028100, -0.38227423,0.00045336,0.00026885,-0.00039658,-0.07376645,0.27428020,- 0.00041401,-0.00279449,-0.00130556,0.00254715,-0.00231280,0.00058649,- 0.00018679,0.00013970,0.00019782,0.00090821,-0.00055074,-0.00084686,-0 .00014981,0.00179769,-0.00253993,-0.00024298,0.00018766,0.00018166,0.0 0042731,0.00173814,0.00298727,-0.00016534,0.00021607,-0.00018174,0.000 49986,-0.00006075,0.00041818,-0.00003202,0.00010394,-0.00016769,0.0010 1022,-0.00015405,-0.00093068,-0.00034833,0.00004091,-0.00002395,-0.000 01108,-0.00012334,0.00011919,-0.00033108,0.00000042,0.00006772,0.00012 257,-0.00128936,-0.00920054,-0.00486087,0.02201309,0.01538042,-0.00161 241,-0.00397579,0.00484681,0.00155799,-0.00276576,-0.13216519,0.008647 36,-0.02762901,-0.02760923,0.00070985,-0.00001876,-0.00006866,0.117410 08,-0.40670257,-0.77718488,0.00010296,-0.00020128,-0.00140172,-0.12559 157,0.42234538,0.92884290||-0.00002405,-0.00001774,0.00000270,0.000072 08,-0.00002815,-0.00001202,-0.00000347,0.00000418,0.00001195,0.0000078 3,0.00000266,0.00000331,0.00001769,0.00001529,-0.00003965,-0.00000319, 0.00000013,-0.00000044,0.00000870,-0.00000521,0.00002347,-0.00000300,0 .00000011,-0.00000024,-0.00000955,0.00000328,-0.00000252,-0.00000071,- 0.00000236,-0.00000040,-0.00000040,0.00000221,-0.00000043,-0.00001875, -0.00000410,-0.00000153,0.00000050,-0.00000250,-0.00000010,0.00000078, 0.00000077,-0.00000144,0.00000839,0.00000244,-0.00000022,-0.00002114,- 0.00000995,0.00000594,-0.00003393,0.00001594,0.00000753,-0.00000136,0. 00000148,0.00000282,0.00003725,0.00003411,-0.00000561,-0.00001226,-0.0 0000404,0.00000161,-0.00002103,0.00000229,0.00000184,-0.00000789,-0.00 001307,0.00000571,0.00000753,0.00000223,-0.00000229|||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 15:08:23 2010.