Entering Link 1 = C:\G03W\l1.exe PID= 832. 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 17-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\dm108\mod3\maleic-endo-frozenpart2.chk ------------------------------------------------------------------ # opt=(calcfc,ts,modredundant,noeigen) freq ram1 geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=120,26=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.90472 0.68576 1.45633 C -1.28779 1.34852 0.25893 C -1.28846 -1.34905 0.25754 C -0.90508 -0.68763 1.45563 H -0.50635 1.26443 2.3026 H -0.50705 -1.26736 2.30133 C 0.27507 0.71929 -0.9947 H -0.0609 1.32207 -1.84463 C 0.27548 -0.7197 -0.99467 H -0.05974 -1.32272 -1.84481 H -1.14746 -2.43914 0.17774 H -1.14601 2.43857 0.18009 C -2.404 -0.76162 -0.54229 H -2.35544 -1.14222 -1.59702 H -3.37444 -1.13247 -0.11006 C -2.40403 0.76246 -0.54098 H -2.35645 1.14483 -1.59511 H -3.3741 1.13256 -0.10725 C 1.48207 1.14099 -0.234 C 1.48279 -1.14049 -0.23384 O 2.17386 0.00048 0.21619 O 1.97377 -2.21712 0.06764 O 1.97237 2.21794 0.06735 The following ModRedundant input section has been read: B 3 9 D B 2 7 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3734 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0999 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.7204 calculate D2E/DX2 analytically ! ! R5 R(2,7) 2.1 calculate D2E/DX2 analytically ! ! R6 R(2,8) 2.4353 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.1021 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.4931 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4212 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.1 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.4352 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.1021 calculate D2E/DX2 analytically ! ! R13 R(3,13) 1.4931 calculate D2E/DX2 analytically ! ! R14 R(4,6) 1.0999 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.7201 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0948 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.439 calculate D2E/DX2 analytically ! ! R18 R(7,12) 2.521 calculate D2E/DX2 analytically ! ! R19 R(7,16) 2.7176 calculate D2E/DX2 analytically ! ! R20 R(7,19) 1.4877 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(9,11) 2.5211 calculate D2E/DX2 analytically ! ! R23 R(9,13) 2.7177 calculate D2E/DX2 analytically ! ! R24 R(9,20) 1.4878 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R26 R(13,15) 1.1252 calculate D2E/DX2 analytically ! ! R27 R(13,16) 1.5241 calculate D2E/DX2 analytically ! ! R28 R(16,17) 1.1223 calculate D2E/DX2 analytically ! ! R29 R(16,18) 1.1252 calculate D2E/DX2 analytically ! ! R30 R(19,21) 1.4078 calculate D2E/DX2 analytically ! ! R31 R(19,23) 1.2211 calculate D2E/DX2 analytically ! ! R32 R(20,21) 1.4078 calculate D2E/DX2 analytically ! ! R33 R(20,22) 1.2211 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.7647 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0354 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.7772 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 119.1346 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 118.0243 calculate D2E/DX2 analytically ! ! A6 A(12,2,16) 116.4928 calculate D2E/DX2 analytically ! ! A7 A(4,3,11) 119.134 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 118.0368 calculate D2E/DX2 analytically ! ! A9 A(11,3,13) 116.4851 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 117.7675 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 121.7756 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 120.0341 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 123.4136 calculate D2E/DX2 analytically ! ! A14 A(8,7,19) 119.3313 calculate D2E/DX2 analytically ! ! A15 A(9,7,19) 106.4515 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 123.4126 calculate D2E/DX2 analytically ! ! A17 A(7,9,20) 106.4438 calculate D2E/DX2 analytically ! ! A18 A(10,9,20) 119.3244 calculate D2E/DX2 analytically ! ! A19 A(3,13,14) 109.7352 calculate D2E/DX2 analytically ! ! A20 A(3,13,15) 107.995 calculate D2E/DX2 analytically ! ! A21 A(3,13,16) 113.141 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.6507 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 109.8718 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 109.2225 calculate D2E/DX2 analytically ! ! A25 A(2,16,13) 113.1384 calculate D2E/DX2 analytically ! ! A26 A(2,16,17) 109.7401 calculate D2E/DX2 analytically ! ! A27 A(2,16,18) 107.9936 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 109.8697 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 109.2239 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 106.6506 calculate D2E/DX2 analytically ! ! A31 A(7,19,21) 109.4231 calculate D2E/DX2 analytically ! ! A32 A(7,19,23) 134.5831 calculate D2E/DX2 analytically ! ! A33 A(21,19,23) 115.9937 calculate D2E/DX2 analytically ! ! A34 A(9,20,21) 109.4259 calculate D2E/DX2 analytically ! ! A35 A(9,20,22) 134.58 calculate D2E/DX2 analytically ! ! A36 A(21,20,22) 115.994 calculate D2E/DX2 analytically ! ! A37 A(19,21,20) 108.2483 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,12) -170.4956 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 38.4353 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,12) 2.1755 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,16) -148.8936 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.002 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 172.5378 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.5337 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.0022 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,13) -36.7681 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,17) -159.8635 calculate D2E/DX2 analytically ! ! D11 D(1,2,16,18) 84.2476 calculate D2E/DX2 analytically ! ! D12 D(12,2,16,13) 171.4044 calculate D2E/DX2 analytically ! ! D13 D(12,2,16,17) 48.309 calculate D2E/DX2 analytically ! ! D14 D(12,2,16,18) -67.58 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) 170.5103 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) -2.1609 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,1) -38.4141 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,6) 148.9147 calculate D2E/DX2 analytically ! ! D19 D(4,3,13,14) 159.7873 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,15) -84.3255 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,16) 36.691 calculate D2E/DX2 analytically ! ! D22 D(11,3,13,14) -48.377 calculate D2E/DX2 analytically ! ! D23 D(11,3,13,15) 67.5102 calculate D2E/DX2 analytically ! ! D24 D(11,3,13,16) -171.4733 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 0.0287 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,20) 143.7793 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,10) -143.7477 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,20) 0.0028 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,21) -146.0688 calculate D2E/DX2 analytically ! ! D30 D(8,7,19,23) 34.0235 calculate D2E/DX2 analytically ! ! D31 D(9,7,19,21) -0.5266 calculate D2E/DX2 analytically ! ! D32 D(9,7,19,23) 179.5657 calculate D2E/DX2 analytically ! ! D33 D(7,9,20,21) 0.5219 calculate D2E/DX2 analytically ! ! D34 D(7,9,20,22) -179.5657 calculate D2E/DX2 analytically ! ! D35 D(10,9,20,21) 146.042 calculate D2E/DX2 analytically ! ! D36 D(10,9,20,22) -34.0456 calculate D2E/DX2 analytically ! ! D37 D(3,13,16,2) 0.049 calculate D2E/DX2 analytically ! ! D38 D(3,13,16,17) 123.0727 calculate D2E/DX2 analytically ! ! D39 D(3,13,16,18) -120.268 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,2) -122.9717 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) 0.052 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) 116.7113 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,2) 120.3684 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) -116.6079 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) 0.0514 calculate D2E/DX2 analytically ! ! D46 D(7,19,21,20) 0.8589 calculate D2E/DX2 analytically ! ! D47 D(23,19,21,20) -179.2143 calculate D2E/DX2 analytically ! ! D48 D(9,20,21,19) -0.8571 calculate D2E/DX2 analytically ! ! D49 D(22,20,21,19) 179.2123 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 -0.904721 0.685756 1.456333 2 6 0 -1.287786 1.348518 0.258926 3 6 0 -1.288458 -1.349045 0.257538 4 6 0 -0.905085 -0.687635 1.455631 5 1 0 -0.506351 1.264433 2.302602 6 1 0 -0.507047 -1.267363 2.301335 7 6 0 0.275066 0.719293 -0.994697 8 1 0 -0.060901 1.322067 -1.844632 9 6 0 0.275480 -0.719702 -0.994669 10 1 0 -0.059736 -1.322720 -1.844808 11 1 0 -1.147464 -2.439140 0.177742 12 1 0 -1.146011 2.438575 0.180085 13 6 0 -2.404003 -0.761618 -0.542288 14 1 0 -2.355441 -1.142223 -1.597025 15 1 0 -3.374443 -1.132472 -0.110060 16 6 0 -2.404035 0.762463 -0.540983 17 1 0 -2.356446 1.144831 -1.595110 18 1 0 -3.374101 1.132564 -0.107250 19 6 0 1.482073 1.140986 -0.234002 20 6 0 1.482788 -1.140495 -0.233837 21 8 0 2.173858 0.000480 0.216185 22 8 0 1.973774 -2.217124 0.067637 23 8 0 1.972371 2.217935 0.067355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421189 0.000000 3 C 2.392652 2.697564 0.000000 4 C 1.373391 2.392589 1.421220 0.000000 5 H 1.099880 2.189594 3.409435 2.164929 0.000000 6 H 2.164912 3.409372 2.189608 1.099879 2.531796 7 C 2.720399 2.100000 2.879362 3.062075 3.432196 8 H 3.466020 2.435345 3.613981 3.955159 4.171486 9 C 3.061960 2.879728 2.100000 2.720061 3.926836 10 H 3.955440 3.615150 2.435222 3.465666 4.908546 11 H 3.385070 3.791126 1.102068 2.181632 4.317697 12 H 2.181606 1.102062 3.791089 3.385003 2.508555 13 C 2.887426 2.518047 1.493061 2.498782 3.974841 14 H 3.843058 3.284545 2.149565 3.410116 4.941479 15 H 3.443700 3.262760 2.129170 2.957532 4.448825 16 C 2.498620 1.493093 2.518058 2.887231 3.455308 17 H 3.410214 2.149644 3.285166 3.843357 4.316168 18 H 2.956733 2.129186 3.262110 3.442639 3.748168 19 C 2.959941 2.821022 3.757354 3.449236 3.225434 20 C 3.448487 3.756871 2.822189 2.959953 4.021675 21 O 3.388985 3.715106 3.716257 3.389634 3.624118 22 O 4.317513 4.836131 3.381092 3.543119 4.823621 23 O 3.543231 3.379528 4.836582 4.318495 3.471247 6 7 8 9 10 6 H 0.000000 7 C 3.927127 0.000000 8 H 4.908486 1.094806 0.000000 9 C 3.431606 1.438994 2.237053 0.000000 10 H 4.170569 2.237095 2.644787 1.094869 0.000000 11 H 2.508554 3.657035 4.406506 2.521069 2.553479 12 H 4.317632 2.521013 2.554121 3.657239 4.407666 13 C 3.455490 3.094379 3.395286 2.717726 2.739886 14 H 4.316182 3.278355 3.376233 2.731869 2.316082 15 H 3.748997 4.186948 4.473596 3.778208 3.746041 16 C 3.974611 2.717591 2.739148 3.095552 3.397599 17 H 4.941785 2.732478 2.315859 3.280861 3.380241 18 H 4.447575 3.778197 3.745891 4.187821 4.475772 19 C 4.023018 1.487732 2.237787 2.344491 3.322908 20 C 3.225312 2.344421 3.322927 1.487791 2.237814 21 O 3.625262 2.363967 3.314771 2.364036 3.314739 22 O 3.470724 3.554814 4.508053 2.500993 2.931308 23 O 4.825503 2.500945 2.931291 3.554862 4.508000 11 12 13 14 15 11 H 0.000000 12 H 4.877716 0.000000 13 C 2.216171 3.513631 0.000000 14 H 2.508187 4.176477 1.122358 0.000000 15 H 2.598009 4.219297 1.125215 1.802644 0.000000 16 C 3.513659 2.216284 1.524082 2.178397 2.172134 17 H 4.177259 2.508036 2.178358 2.287055 2.903067 18 H 4.218555 2.598579 2.172159 2.903748 2.265037 19 C 4.461087 2.960073 4.337802 4.668768 5.363741 20 C 2.962111 4.460006 3.917376 4.073118 4.858815 21 O 4.121214 4.119119 4.702434 5.010794 5.672183 22 O 3.131060 5.605465 4.653540 4.761157 5.459988 23 O 5.606595 3.128209 5.329357 5.726323 6.312299 16 17 18 19 20 16 C 0.000000 17 H 1.122342 0.000000 18 H 1.125223 1.802637 0.000000 19 C 3.916549 4.072697 4.857835 0.000000 20 C 4.338546 4.670706 5.363971 2.281481 0.000000 21 O 4.702237 5.011386 5.671515 1.407831 1.407807 22 O 5.330438 5.728723 6.312746 3.407295 1.221100 23 O 4.652032 4.759621 5.458322 1.221076 3.407266 21 22 23 21 O 0.000000 22 O 2.231562 0.000000 23 O 2.231559 4.435060 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 -0.904721 0.685756 1.456333 2 6 0 -1.287786 1.348518 0.258926 3 6 0 -1.288458 -1.349045 0.257538 4 6 0 -0.905085 -0.687635 1.455631 5 1 0 -0.506351 1.264433 2.302601 6 1 0 -0.507047 -1.267363 2.301335 7 6 0 0.275066 0.719293 -0.994697 8 1 0 -0.060901 1.322067 -1.844632 9 6 0 0.275480 -0.719702 -0.994669 10 1 0 -0.059736 -1.322720 -1.844808 11 1 0 -1.147464 -2.439140 0.177742 12 1 0 -1.146011 2.438575 0.180085 13 6 0 -2.404003 -0.761618 -0.542288 14 1 0 -2.355441 -1.142223 -1.597025 15 1 0 -3.374443 -1.132472 -0.110060 16 6 0 -2.404035 0.762463 -0.540983 17 1 0 -2.356446 1.144831 -1.595110 18 1 0 -3.374101 1.132564 -0.107250 19 6 0 1.482073 1.140986 -0.234002 20 6 0 1.482788 -1.140495 -0.233837 21 8 0 2.173858 0.000480 0.216185 22 8 0 1.973774 -2.217124 0.067637 23 8 0 1.972371 2.217935 0.067355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572814 0.8462991 0.6455309 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 421.3306563107 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= 24.866322 Diff= 0.205D+02 RMSDP= 0.188D+00. It= 2 PL= 0.933D-01 DiagD=T ESCF= 0.627034 Diff=-0.242D+02 RMSDP= 0.800D-02. It= 3 PL= 0.392D-01 DiagD=F ESCF= -1.208304 Diff=-0.184D+01 RMSDP= 0.441D-02. It= 4 PL= 0.865D-02 DiagD=F ESCF= -1.613590 Diff=-0.405D+00 RMSDP= 0.666D-03. It= 5 PL= 0.320D-02 DiagD=F ESCF= -1.488361 Diff= 0.125D+00 RMSDP= 0.256D-03. It= 6 PL= 0.188D-02 DiagD=F ESCF= -1.489888 Diff=-0.153D-02 RMSDP= 0.228D-03. It= 7 PL= 0.285D-03 DiagD=F ESCF= -1.490711 Diff=-0.823D-03 RMSDP= 0.239D-04. It= 8 PL= 0.130D-03 DiagD=F ESCF= -1.490373 Diff= 0.338D-03 RMSDP= 0.115D-04. It= 9 PL= 0.634D-04 DiagD=F ESCF= -1.490376 Diff=-0.269D-05 RMSDP= 0.142D-04. It= 10 PL= 0.974D-05 DiagD=F ESCF= -1.490378 Diff=-0.270D-05 RMSDP= 0.189D-05. It= 11 PL= 0.680D-05 DiagD=F ESCF= -1.490377 Diff= 0.125D-05 RMSDP= 0.124D-05. It= 12 PL= 0.340D-05 DiagD=F ESCF= -1.490377 Diff=-0.254D-07 RMSDP= 0.182D-05. It= 13 PL= 0.870D-06 DiagD=F ESCF= -1.490377 Diff=-0.379D-07 RMSDP= 0.398D-06. It= 14 PL= 0.518D-06 DiagD=F ESCF= -1.490377 Diff= 0.136D-07 RMSDP= 0.285D-06. 3-point extrapolation. It= 15 PL= 0.359D-06 DiagD=F ESCF= -1.490377 Diff=-0.122D-08 RMSDP= 0.644D-06. It= 16 PL= 0.129D-05 DiagD=F ESCF= -1.490377 Diff=-0.833D-09 RMSDP= 0.342D-06. It= 17 PL= 0.363D-06 DiagD=F ESCF= -1.490377 Diff= 0.150D-08 RMSDP= 0.254D-06. It= 18 PL= 0.287D-06 DiagD=F ESCF= -1.490377 Diff=-0.102D-08 RMSDP= 0.610D-06. It= 19 PL= 0.952D-07 DiagD=F ESCF= -1.490377 Diff=-0.355D-08 RMSDP= 0.281D-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= 55 Difference= 1.6655980158D-04 Max difference between analytic and numerical forces: I= 68 Difference= 1.1515702161D-04 Energy= -0.054771420299 NIter= 20. Dipole moment= -2.422143 -0.000726 -0.700008 ********************************************************************** 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 -- -1.54829 -1.45858 -1.43846 -1.36287 -1.22162 Alpha occ. eigenvalues -- -1.19521 -1.17706 -0.96998 -0.88600 -0.87585 Alpha occ. eigenvalues -- -0.83145 -0.80412 -0.67853 -0.65940 -0.65306 Alpha occ. eigenvalues -- -0.64232 -0.62747 -0.60055 -0.58107 -0.56926 Alpha occ. eigenvalues -- -0.55135 -0.54228 -0.53603 -0.52893 -0.52731 Alpha occ. eigenvalues -- -0.48225 -0.47426 -0.45767 -0.45141 -0.44569 Alpha occ. eigenvalues -- -0.42618 -0.42151 -0.36834 -0.35173 Alpha virt. eigenvalues -- -0.02977 -0.01678 0.02620 0.05897 0.06929 Alpha virt. eigenvalues -- 0.07187 0.09908 0.11013 0.11352 0.11574 Alpha virt. eigenvalues -- 0.11688 0.12606 0.13012 0.13538 0.14144 Alpha virt. eigenvalues -- 0.14377 0.14754 0.14952 0.15116 0.15508 Alpha virt. eigenvalues -- 0.15616 0.15935 0.17025 0.18108 0.18956 Alpha virt. eigenvalues -- 0.19990 0.23151 0.23521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151584 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.054940 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.054870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151540 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847012 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847020 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.215019 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836044 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.214970 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836044 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862728 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862693 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.144553 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.907405 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901257 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.144539 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.907405 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901270 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.681015 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.681033 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258983 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.269031 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.269044 Mulliken atomic charges: 1 1 C -0.151584 2 C -0.054940 3 C -0.054870 4 C -0.151540 5 H 0.152988 6 H 0.152980 7 C -0.215019 8 H 0.163956 9 C -0.214970 10 H 0.163956 11 H 0.137272 12 H 0.137307 13 C -0.144553 14 H 0.092595 15 H 0.098743 16 C -0.144539 17 H 0.092595 18 H 0.098730 19 C 0.318985 20 C 0.318967 21 O -0.258983 22 O -0.269031 23 O -0.269044 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001403 2 C 0.082368 3 C 0.082402 4 C 0.001440 5 H 0.000000 6 H 0.000000 7 C -0.051063 8 H 0.000000 9 C -0.051015 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.046785 14 H 0.000000 15 H 0.000000 16 C 0.046785 17 H 0.000000 18 H 0.000000 19 C 0.318985 20 C 0.318967 21 O -0.258983 22 O -0.269031 23 O -0.269044 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.185427 2 C 0.074340 3 C 0.074454 4 C -0.185359 5 H 0.145841 6 H 0.145826 7 C -0.237310 8 H 0.106286 9 C -0.237193 10 H 0.106257 11 H 0.076696 12 H 0.076723 13 C -0.063648 14 H 0.037925 15 H 0.050066 16 C -0.063535 17 H 0.037935 18 H 0.050037 19 C 1.137784 20 C 1.137697 21 O -0.841695 22 O -0.721649 23 O -0.721672 Sum of APT charges= 0.00038 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039586 2 C 0.151063 3 C 0.151150 4 C -0.039533 5 H 0.000000 6 H 0.000000 7 C -0.131024 8 H 0.000000 9 C -0.130935 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.024344 14 H 0.000000 15 H 0.000000 16 C 0.024438 17 H 0.000000 18 H 0.000000 19 C 1.137784 20 C 1.137697 21 O -0.841695 22 O -0.721649 23 O -0.721672 Sum of APT charges= 0.00038 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008080 0.000003432 0.000052730 2 6 0.019574906 -0.007879191 -0.015796211 3 6 0.019648300 0.007876181 -0.015732798 4 6 -0.000015479 -0.000024452 0.000036256 5 1 0.000006299 0.000006925 0.000001144 6 1 0.000004147 -0.000009656 0.000000891 7 6 -0.019605299 0.007905817 0.015766813 8 1 0.000005002 0.000002123 -0.000019393 9 6 -0.019618886 -0.007905185 0.015721837 10 1 0.000015327 0.000019435 0.000011583 11 1 0.000005255 0.000001071 0.000000257 12 1 -0.000000482 0.000002158 -0.000004589 13 6 -0.000000328 0.000002680 0.000001048 14 1 -0.000001474 0.000001638 0.000005119 15 1 0.000000387 -0.000000900 -0.000000177 16 6 0.000006090 0.000008424 0.000001725 17 1 0.000001646 0.000003695 0.000000963 18 1 0.000005028 -0.000000646 -0.000001169 19 6 -0.000006694 -0.000079537 -0.000032883 20 6 -0.000023905 0.000018738 -0.000016312 21 8 -0.000026818 -0.000000619 -0.000012328 22 8 -0.000001102 0.000009196 0.000000729 23 8 0.000020000 0.000038671 0.000014765 ------------------------------------------------------------------- Cartesian Forces: Max 0.019648300 RMS 0.006347930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011578504 RMS 0.002264431 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 --- -0.04523 0.00161 0.00193 0.01000 0.01044 Eigenvalues --- 0.01225 0.01312 0.01804 0.02103 0.02201 Eigenvalues --- 0.02257 0.02476 0.02846 0.03452 0.03784 Eigenvalues --- 0.03899 0.04204 0.04340 0.04453 0.04499 Eigenvalues --- 0.06739 0.07748 0.08215 0.08429 0.08502 Eigenvalues --- 0.08721 0.09857 0.10370 0.10694 0.11051 Eigenvalues --- 0.11177 0.12350 0.13141 0.13346 0.17383 Eigenvalues --- 0.17646 0.19484 0.19639 0.25600 0.27993 Eigenvalues --- 0.30443 0.31692 0.31845 0.32282 0.32921 Eigenvalues --- 0.33680 0.35581 0.35735 0.36093 0.36307 Eigenvalues --- 0.37367 0.38503 0.39471 0.40519 0.41128 Eigenvalues --- 0.43407 0.44807 0.48614 0.50226 0.62878 Eigenvalues --- 0.71709 1.17464 1.186601000.000001000.00000 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 -0.11257 0.08212 0.00245 0.15306 0.39967 R6 R7 R8 R9 R10 1 0.08734 -0.01645 -0.02522 -0.11260 0.39981 R11 R12 R13 R14 R15 1 0.08721 -0.01645 -0.02525 0.00245 0.15300 R16 R17 R18 R19 R20 1 -0.01209 -0.12113 0.22527 0.16891 -0.00180 R21 R22 R23 R24 R25 1 -0.01210 0.22532 0.16925 -0.00178 0.00081 R26 R27 R28 R29 R30 1 0.00281 0.00472 0.00081 0.00280 0.00462 R31 R32 R33 A1 A2 1 -0.00145 0.00462 -0.00145 0.01524 0.01728 A3 A4 A5 A6 A7 1 -0.03503 0.02792 0.06052 0.00989 0.02792 A8 A9 A10 A11 A12 1 0.06050 0.00990 0.01523 -0.03502 0.01729 A13 A14 A15 A16 A17 1 0.05734 0.02836 0.02049 0.05736 0.02047 A18 A19 A20 A21 A22 1 0.02842 0.00829 -0.01381 0.01247 -0.00183 A23 A24 A25 A26 A27 1 0.00291 -0.00927 0.01249 0.00828 -0.01381 A28 A29 A30 A31 A32 1 0.00290 -0.00926 -0.00183 -0.01396 0.00780 A33 A34 A35 A36 A37 1 0.00615 -0.01395 0.00780 0.00615 -0.01232 D1 D2 D3 D4 D5 1 0.07197 -0.13865 0.04769 -0.16293 0.00001 D6 D7 D8 D9 D10 1 -0.02056 0.02059 0.00002 0.13241 0.11367 D11 D12 D13 D14 D15 1 0.11910 -0.07737 -0.09611 -0.09068 -0.07200 D16 D17 D18 D19 D20 1 -0.04774 0.13868 0.16295 -0.11370 -0.11913 D21 D22 D23 D24 D25 1 -0.13246 0.09612 0.09069 0.07736 -0.00003 D26 D27 D28 D29 D30 1 0.16362 -0.16372 -0.00008 -0.14273 -0.13399 D31 D32 D33 D34 D35 1 0.02563 0.03438 -0.02551 -0.03433 0.14279 D36 D37 D38 D39 D40 1 0.13397 0.00002 0.02178 0.01586 -0.02174 D41 D42 D43 D44 D45 1 0.00001 -0.00591 -0.01583 0.00593 0.00001 D46 D47 D48 D49 1 -0.04209 -0.04902 0.04204 0.04903 RFO step: Lambda0=8.304333348D-03 Lambda=-2.27659569D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.02632564 RMS(Int)= 0.00072775 Iteration 2 RMS(Cart)= 0.00077888 RMS(Int)= 0.00037037 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00037037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68566 0.00378 0.00000 -0.02911 -0.02919 2.65646 R2 2.59533 -0.00047 0.00000 0.02138 0.02157 2.61690 R3 2.07847 0.00001 0.00000 0.00106 0.00106 2.07953 R4 5.14081 -0.00610 0.00000 -0.00908 -0.00881 5.13200 R5 3.96843 -0.01156 0.00000 0.07076 0.07049 4.03892 R6 4.60213 0.00000 0.00000 -0.02506 -0.02506 4.57707 R7 2.08259 0.00294 0.00000 0.00056 0.00071 2.08331 R8 2.82154 0.00336 0.00000 -0.00346 -0.00358 2.81796 R9 2.68572 0.00374 0.00000 -0.02915 -0.02924 2.65648 R10 3.96842 -0.01158 0.00000 0.07078 0.07051 4.03894 R11 4.60190 0.00000 0.00000 -0.02503 -0.02503 4.57687 R12 2.08261 0.00292 0.00000 0.00056 0.00071 2.08332 R13 2.82148 0.00342 0.00000 -0.00343 -0.00354 2.81794 R14 2.07847 0.00001 0.00000 0.00106 0.00106 2.07953 R15 5.14017 -0.00609 0.00000 -0.00883 -0.00855 5.13162 R16 2.06888 0.00002 0.00000 -0.00233 -0.00233 2.06655 R17 2.71931 0.00083 0.00000 -0.03231 -0.03222 2.68709 R18 4.76402 -0.00516 0.00000 0.04160 0.04133 4.80535 R19 5.13550 -0.00549 0.00000 0.01124 0.01148 5.14698 R20 2.81141 -0.00003 0.00000 -0.00007 0.00004 2.81144 R21 2.06900 -0.00003 0.00000 -0.00240 -0.00240 2.06660 R22 4.76413 -0.00514 0.00000 0.04161 0.04134 4.80547 R23 5.13576 -0.00558 0.00000 0.01102 0.01126 5.14702 R24 2.81152 -0.00006 0.00000 -0.00013 -0.00002 2.81150 R25 2.12095 -0.00001 0.00000 0.00012 0.00012 2.12106 R26 2.12635 0.00000 0.00000 0.00109 0.00109 2.12744 R27 2.88010 -0.00039 0.00000 -0.00132 -0.00124 2.87886 R28 2.12092 0.00000 0.00000 0.00013 0.00013 2.12105 R29 2.12636 0.00000 0.00000 0.00109 0.00109 2.12745 R30 2.66042 0.00003 0.00000 0.00159 0.00130 2.66172 R31 2.30750 0.00005 0.00000 -0.00027 -0.00027 2.30723 R32 2.66037 0.00002 0.00000 0.00161 0.00132 2.66169 R33 2.30754 -0.00001 0.00000 -0.00030 -0.00030 2.30724 A1 2.05538 -0.00037 0.00000 0.00466 0.00449 2.05987 A2 2.09501 0.00019 0.00000 0.00622 0.00612 2.10114 A3 2.12541 0.00013 0.00000 -0.01403 -0.01408 2.11134 A4 2.07929 -0.00029 0.00000 0.00900 0.00849 2.08778 A5 2.05991 -0.00112 0.00000 0.02114 0.02019 2.08011 A6 2.03318 -0.00042 0.00000 -0.00095 -0.00158 2.03161 A7 2.07928 -0.00029 0.00000 0.00899 0.00848 2.08776 A8 2.06013 -0.00112 0.00000 0.02107 0.02013 2.08026 A9 2.03305 -0.00041 0.00000 -0.00089 -0.00151 2.03154 A10 2.05543 -0.00036 0.00000 0.00465 0.00448 2.05991 A11 2.12539 0.00013 0.00000 -0.01402 -0.01406 2.11132 A12 2.09499 0.00018 0.00000 0.00622 0.00612 2.10112 A13 2.15397 0.00004 0.00000 0.02855 0.02711 2.18108 A14 2.08272 0.00005 0.00000 0.01527 0.01358 2.09630 A15 1.85793 -0.00012 0.00000 0.00561 0.00544 1.86337 A16 2.15396 0.00003 0.00000 0.02858 0.02713 2.18109 A17 1.85779 -0.00008 0.00000 0.00568 0.00551 1.86331 A18 2.08260 0.00004 0.00000 0.01533 0.01363 2.09624 A19 1.91524 0.00008 0.00000 0.00326 0.00330 1.91854 A20 1.88487 0.00005 0.00000 -0.00501 -0.00495 1.87992 A21 1.97468 -0.00020 0.00000 0.00391 0.00374 1.97842 A22 1.86141 -0.00003 0.00000 -0.00209 -0.00210 1.85930 A23 1.91763 -0.00029 0.00000 0.00098 0.00114 1.91876 A24 1.90629 0.00040 0.00000 -0.00154 -0.00163 1.90466 A25 1.97464 -0.00018 0.00000 0.00394 0.00377 1.97840 A26 1.91533 0.00007 0.00000 0.00324 0.00328 1.91860 A27 1.88484 0.00004 0.00000 -0.00504 -0.00498 1.87987 A28 1.91759 -0.00028 0.00000 0.00100 0.00117 1.91876 A29 1.90632 0.00039 0.00000 -0.00157 -0.00166 1.90466 A30 1.86140 -0.00002 0.00000 -0.00208 -0.00210 1.85931 A31 1.90979 0.00003 0.00000 -0.00415 -0.00390 1.90589 A32 2.34892 -0.00001 0.00000 0.00228 0.00215 2.35107 A33 2.02447 -0.00002 0.00000 0.00187 0.00175 2.02622 A34 1.90984 0.00002 0.00000 -0.00417 -0.00392 1.90592 A35 2.34886 -0.00001 0.00000 0.00231 0.00218 2.35104 A36 2.02448 -0.00002 0.00000 0.00187 0.00174 2.02622 A37 1.88929 0.00014 0.00000 -0.00290 -0.00308 1.88621 D1 -2.97571 -0.00138 0.00000 0.01480 0.01491 -2.96080 D2 0.67082 0.00262 0.00000 -0.04661 -0.04687 0.62395 D3 0.03797 -0.00179 0.00000 -0.01340 -0.01334 0.02463 D4 -2.59868 0.00220 0.00000 -0.07481 -0.07512 -2.67381 D5 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D6 3.01135 -0.00042 0.00000 -0.02709 -0.02683 2.98453 D7 -3.01128 0.00042 0.00000 0.02712 0.02686 -2.98442 D8 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D9 -0.64172 -0.00253 0.00000 0.04454 0.04481 -0.59691 D10 -2.79014 -0.00210 0.00000 0.03804 0.03814 -2.75200 D11 1.47040 -0.00213 0.00000 0.04158 0.04166 1.51206 D12 2.99157 0.00131 0.00000 -0.01791 -0.01766 2.97391 D13 0.84315 0.00174 0.00000 -0.02441 -0.02433 0.81882 D14 -1.17949 0.00171 0.00000 -0.02087 -0.02082 -1.20031 D15 2.97597 0.00137 0.00000 -0.01493 -0.01504 2.96093 D16 -0.03771 0.00179 0.00000 0.01325 0.01320 -0.02451 D17 -0.67045 -0.00262 0.00000 0.04650 0.04675 -0.62370 D18 2.59905 -0.00220 0.00000 0.07469 0.07499 2.67405 D19 2.78881 0.00210 0.00000 -0.03774 -0.03784 2.75098 D20 -1.47176 0.00214 0.00000 -0.04126 -0.04133 -1.51309 D21 0.64038 0.00255 0.00000 -0.04419 -0.04446 0.59592 D22 -0.84434 -0.00174 0.00000 0.02470 0.02463 -0.81971 D23 1.17828 -0.00170 0.00000 0.02118 0.02113 1.19941 D24 -2.99277 -0.00128 0.00000 0.01825 0.01800 -2.97477 D25 0.00050 -0.00001 0.00000 -0.00022 -0.00022 0.00029 D26 2.50942 -0.00002 0.00000 0.07662 0.07736 2.58678 D27 -2.50887 0.00002 0.00000 -0.07686 -0.07760 -2.58647 D28 0.00005 0.00001 0.00000 -0.00002 -0.00002 0.00003 D29 -2.54938 0.00002 0.00000 -0.07677 -0.07682 -2.62621 D30 0.59382 0.00002 0.00000 -0.08093 -0.08097 0.51285 D31 -0.00919 -0.00001 0.00000 0.00207 0.00208 -0.00711 D32 3.13401 -0.00001 0.00000 -0.00209 -0.00207 3.13195 D33 0.00911 -0.00001 0.00000 -0.00203 -0.00204 0.00707 D34 -3.13401 0.00000 0.00000 0.00207 0.00204 -3.13197 D35 2.54891 -0.00002 0.00000 0.07697 0.07703 2.62594 D36 -0.59421 -0.00001 0.00000 0.08107 0.08112 -0.51309 D37 0.00085 -0.00001 0.00000 -0.00022 -0.00022 0.00064 D38 2.14802 -0.00025 0.00000 0.00753 0.00762 2.15564 D39 -2.09907 -0.00022 0.00000 0.00469 0.00480 -2.09427 D40 -2.14626 0.00025 0.00000 -0.00795 -0.00804 -2.15430 D41 0.00091 0.00000 0.00000 -0.00020 -0.00020 0.00071 D42 2.03700 0.00004 0.00000 -0.00304 -0.00302 2.03398 D43 2.10082 0.00021 0.00000 -0.00510 -0.00520 2.09562 D44 -2.03519 -0.00003 0.00000 0.00266 0.00263 -2.03256 D45 0.00090 0.00000 0.00000 -0.00019 -0.00019 0.00071 D46 0.01499 0.00001 0.00000 -0.00342 -0.00343 0.01157 D47 -3.12788 0.00001 0.00000 -0.00012 -0.00014 -3.12802 D48 -0.01496 0.00000 0.00000 0.00340 0.00341 -0.01155 D49 3.12784 -0.00001 0.00000 0.00015 0.00018 3.12802 Item Value Threshold Converged? Maximum Force 0.011579 0.000450 NO RMS Force 0.002264 0.000300 NO Maximum Displacement 0.128907 0.001800 NO RMS Displacement 0.026331 0.001200 NO Predicted change in Energy= 2.790667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889157 0.691578 1.441565 2 6 0 -1.303919 1.352612 0.272329 3 6 0 -1.304346 -1.353099 0.271096 4 6 0 -0.889405 -0.693225 1.440934 5 1 0 -0.438338 1.257406 2.270763 6 1 0 -0.438833 -1.259954 2.269652 7 6 0 0.282236 0.710963 -1.008476 8 1 0 -0.090105 1.337731 -1.823600 9 6 0 0.282485 -0.710984 -1.008654 10 1 0 -0.089411 -1.337693 -1.824059 11 1 0 -1.154954 -2.441329 0.177194 12 1 0 -1.154056 2.440849 0.179297 13 6 0 -2.401395 -0.761413 -0.547459 14 1 0 -2.341116 -1.143396 -1.601158 15 1 0 -3.378830 -1.130667 -0.128313 16 6 0 -2.401457 0.762013 -0.546379 17 1 0 -2.341954 1.145484 -1.599571 18 1 0 -3.378629 1.130596 -0.126014 19 6 0 1.467743 1.140171 -0.218693 20 6 0 1.468167 -1.139887 -0.218916 21 8 0 2.151118 0.000216 0.247600 22 8 0 1.949180 -2.218378 0.091215 23 8 0 1.948356 2.218767 0.091655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405741 0.000000 3 C 2.392296 2.705711 0.000000 4 C 1.384803 2.392261 1.405749 0.000000 5 H 1.100440 2.179916 3.400496 2.167265 0.000000 6 H 2.167256 3.400467 2.179912 1.100441 2.517360 7 C 2.715739 2.137303 2.900844 3.056812 3.401652 8 H 3.423054 2.422083 3.619765 3.926939 4.109930 9 C 3.056713 2.901038 2.137312 2.715534 3.892136 10 H 3.927064 3.620443 2.421978 3.422792 4.860437 11 H 3.388863 3.798056 1.102443 2.173344 4.310129 12 H 2.173348 1.102440 3.798033 3.388833 2.507393 13 C 2.890374 2.519049 1.491187 2.498894 3.983917 14 H 3.838420 3.288736 2.150395 3.400653 4.937224 15 H 3.461729 3.260743 2.124262 2.975085 4.483854 16 C 2.498787 1.491201 2.519051 2.890231 3.469228 17 H 3.400758 2.150448 3.289215 3.838674 4.314599 18 H 2.974477 2.124239 3.260228 3.460909 3.795515 19 C 2.917647 2.822825 3.760420 3.416409 3.137559 20 C 3.415909 3.760098 2.823544 2.917663 3.947186 21 O 3.338682 3.710372 3.711097 3.339114 3.518379 22 O 4.283391 4.833986 3.371423 3.493622 4.746761 23 O 3.493715 3.370484 4.834304 4.284057 3.371800 6 7 8 9 10 6 H 0.000000 7 C 3.892374 0.000000 8 H 4.860483 1.093574 0.000000 9 C 3.401317 1.421947 2.236111 0.000000 10 H 4.109331 2.236132 2.675424 1.093598 0.000000 11 H 2.507361 3.661731 4.406629 2.542943 2.521588 12 H 4.310113 2.542881 2.521995 3.661820 4.407299 13 C 3.469338 3.095529 3.372981 2.723684 2.703160 14 H 4.314561 3.266786 3.357457 2.724210 2.271037 15 H 3.796121 4.191622 4.447775 3.788979 3.706574 16 C 3.983752 2.723664 2.702794 3.096282 3.374431 17 H 4.937498 2.724807 2.271117 3.268537 3.360135 18 H 4.482895 3.789032 3.706629 4.192163 4.449131 19 C 3.948099 1.487751 2.245361 2.335733 3.337924 20 C 3.137520 2.335698 3.337936 1.487779 2.245364 21 O 3.519171 2.361272 3.331950 2.361307 3.331928 22 O 3.371464 3.545287 4.524501 2.501964 2.932530 23 O 4.748036 2.501943 2.932533 3.545314 4.524474 11 12 13 14 15 11 H 0.000000 12 H 4.882179 0.000000 13 C 2.213787 3.512621 0.000000 14 H 2.500829 4.174438 1.122419 0.000000 15 H 2.599383 4.219001 1.125794 1.801745 0.000000 16 C 3.512653 2.213844 1.523426 2.178711 2.170778 17 H 4.175055 2.500688 2.178699 2.288880 2.901823 18 H 4.218450 2.599750 2.170784 2.902330 2.261264 19 C 4.456726 2.953640 4.323694 4.651160 5.352956 20 C 2.954897 4.456041 3.901883 4.052313 4.847853 21 O 4.110500 4.109200 4.683755 4.990582 5.656901 22 O 3.113318 5.598770 4.632294 4.735647 5.442334 23 O 5.599496 3.111586 5.311334 5.706954 6.296508 16 17 18 19 20 16 C 0.000000 17 H 1.122409 0.000000 18 H 1.125800 1.801746 0.000000 19 C 3.901421 4.052239 4.847268 0.000000 20 C 4.324170 4.652542 5.353052 2.280058 0.000000 21 O 4.683660 4.991129 5.656452 1.408519 1.408508 22 O 5.311996 5.708603 6.296695 3.407003 1.220941 23 O 4.631425 4.734864 5.441348 1.220932 3.406992 21 22 23 21 O 0.000000 22 O 2.233248 0.000000 23 O 2.233249 4.437145 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 -0.866714 0.691825 1.446190 2 6 0 -1.294896 1.352694 0.281707 3 6 0 -1.295341 -1.353017 0.280865 4 6 0 -0.866971 -0.692978 1.445760 5 1 0 -0.406387 1.257770 2.270067 6 1 0 -0.406898 -1.259590 2.269321 7 6 0 0.276422 0.710857 -1.017165 8 1 0 -0.105269 1.337510 -1.828042 9 6 0 0.276667 -0.711089 -1.017143 10 1 0 -0.104584 -1.337914 -1.828127 11 1 0 -1.147040 -2.441261 0.185406 12 1 0 -1.146112 2.440917 0.186802 13 6 0 -2.401731 -0.761445 -0.525102 14 1 0 -2.353576 -1.143578 -1.579370 15 1 0 -3.374281 -1.130636 -0.094689 16 6 0 -2.401779 0.761981 -0.524239 17 1 0 -2.354392 1.145302 -1.578100 18 1 0 -3.374051 1.130628 -0.092715 19 6 0 1.470935 1.140174 -0.241130 20 6 0 1.471353 -1.139884 -0.241033 21 8 0 2.159626 0.000284 0.217435 22 8 0 1.955900 -2.218331 0.063699 23 8 0 1.955088 2.218814 0.063515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569681 0.8546006 0.6498976 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 422.1562009166 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= 12.558928 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.401251 Diff=-0.130D+02 RMSDP= 0.525D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.301065 Diff=-0.900D+00 RMSDP= 0.261D-02. It= 4 PL= 0.384D-02 DiagD=F ESCF= -1.451736 Diff=-0.151D+00 RMSDP= 0.531D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.412881 Diff= 0.389D-01 RMSDP= 0.351D-03. It= 6 PL= 0.691D-03 DiagD=F ESCF= -1.414979 Diff=-0.210D-02 RMSDP= 0.525D-03. It= 7 PL= 0.198D-03 DiagD=F ESCF= -1.418129 Diff=-0.315D-02 RMSDP= 0.122D-03. It= 8 PL= 0.189D-03 DiagD=F ESCF= -1.417035 Diff= 0.109D-02 RMSDP= 0.925D-04. 3-point extrapolation. It= 9 PL= 0.133D-03 DiagD=F ESCF= -1.417171 Diff=-0.136D-03 RMSDP= 0.240D-03. It= 10 PL= 0.525D-03 DiagD=F ESCF= -1.417230 Diff=-0.593D-04 RMSDP= 0.107D-03. It= 11 PL= 0.143D-03 DiagD=F ESCF= -1.417112 Diff= 0.118D-03 RMSDP= 0.804D-04. It= 12 PL= 0.113D-03 DiagD=F ESCF= -1.417214 Diff=-0.103D-03 RMSDP= 0.265D-03. It= 13 PL= 0.192D-04 DiagD=F ESCF= -1.417839 Diff=-0.624D-03 RMSDP= 0.495D-05. It= 14 PL= 0.124D-04 DiagD=F ESCF= -1.417350 Diff= 0.488D-03 RMSDP= 0.338D-05. It= 15 PL= 0.656D-05 DiagD=F ESCF= -1.417350 Diff=-0.182D-06 RMSDP= 0.370D-05. It= 16 PL= 0.339D-05 DiagD=F ESCF= -1.417350 Diff=-0.175D-06 RMSDP= 0.145D-05. It= 17 PL= 0.198D-05 DiagD=F ESCF= -1.417350 Diff= 0.114D-07 RMSDP= 0.109D-05. 3-point extrapolation. It= 18 PL= 0.145D-05 DiagD=F ESCF= -1.417350 Diff=-0.189D-07 RMSDP= 0.255D-05. It= 19 PL= 0.544D-05 DiagD=F ESCF= -1.417350 Diff=-0.105D-07 RMSDP= 0.129D-05. It= 20 PL= 0.159D-05 DiagD=F ESCF= -1.417350 Diff= 0.203D-07 RMSDP= 0.968D-06. It= 21 PL= 0.129D-05 DiagD=F ESCF= -1.417350 Diff=-0.149D-07 RMSDP= 0.270D-05. It= 22 PL= 0.479D-06 DiagD=F ESCF= -1.417351 Diff=-0.676D-07 RMSDP= 0.705D-07. Energy= -0.052087691420 NIter= 23. Dipole moment= -2.363253 -0.000456 -0.731617 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037130 0.001681895 -0.000463910 2 6 0.008803676 -0.003249871 -0.006721711 3 6 0.008834299 0.003249348 -0.006697811 4 6 -0.000049872 -0.001689663 -0.000468938 5 1 -0.000097336 0.000052203 0.000017807 6 1 -0.000098176 -0.000053362 0.000017766 7 6 -0.008691168 0.002932542 0.006866257 8 1 -0.000152594 0.000043849 0.000134191 9 6 -0.008692932 -0.002932968 0.006847930 10 1 -0.000148544 -0.000035561 0.000145266 11 1 -0.000042476 0.000168468 0.000041197 12 1 -0.000045216 -0.000166829 0.000040146 13 6 -0.000084678 0.000009738 0.000017264 14 1 -0.000002389 0.000022341 0.000003793 15 1 0.000020818 -0.000005829 -0.000006469 16 6 -0.000083828 -0.000004625 0.000018289 17 1 0.000000970 -0.000020845 0.000001979 18 1 0.000021925 0.000005701 -0.000008611 19 6 0.000269821 0.000278674 0.000178902 20 6 0.000260426 -0.000302966 0.000187170 21 8 0.000034320 -0.000000472 0.000024751 22 8 -0.000013713 0.000076278 -0.000090575 23 8 -0.000006203 -0.000058048 -0.000084684 ------------------------------------------------------------------- Cartesian Forces: Max 0.008834299 RMS 0.002786553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004812791 RMS 0.000962545 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 --- -0.04940 0.00161 0.00193 0.01018 0.01044 Eigenvalues --- 0.01235 0.01312 0.01803 0.02112 0.02213 Eigenvalues --- 0.02256 0.02468 0.02845 0.03452 0.03784 Eigenvalues --- 0.03897 0.04204 0.04339 0.04452 0.04498 Eigenvalues --- 0.06736 0.07745 0.08193 0.08417 0.08497 Eigenvalues --- 0.08720 0.09847 0.10354 0.10689 0.11038 Eigenvalues --- 0.11169 0.12361 0.13141 0.13344 0.17382 Eigenvalues --- 0.17641 0.19478 0.19634 0.25592 0.27966 Eigenvalues --- 0.30442 0.31692 0.31844 0.32281 0.32919 Eigenvalues --- 0.33677 0.35555 0.35734 0.36092 0.36306 Eigenvalues --- 0.37356 0.38483 0.39428 0.40517 0.41124 Eigenvalues --- 0.43404 0.44802 0.48599 0.50212 0.62869 Eigenvalues --- 0.71623 1.17464 1.186591000.000001000.00000 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 -0.11755 0.09117 0.00217 0.14933 0.39664 R6 R7 R8 R9 R10 1 0.07772 -0.01637 -0.02455 -0.11757 0.39676 R11 R12 R13 R14 R15 1 0.07764 -0.01637 -0.02457 0.00217 0.14932 R16 R17 R18 R19 R20 1 -0.01127 -0.12485 0.22454 0.16788 0.00090 R21 R22 R23 R24 R25 1 -0.01128 0.22459 0.16814 0.00091 0.00069 R26 R27 R28 R29 R30 1 0.00262 0.00525 0.00069 0.00261 0.00377 R31 R32 R33 A1 A2 1 -0.00194 0.00377 -0.00194 0.01441 0.01874 A3 A4 A5 A6 A7 1 -0.03588 0.02505 0.05454 0.00512 0.02505 A8 A9 A10 A11 A12 1 0.05452 0.00512 0.01441 -0.03588 0.01874 A13 A14 A15 A16 A17 1 0.05211 0.02053 0.02049 0.05211 0.02048 A18 A19 A20 A21 A22 1 0.02057 0.00881 -0.01425 0.01207 -0.00183 A23 A24 A25 A26 A27 1 0.00339 -0.00961 0.01208 0.00879 -0.01424 A28 A29 A30 A31 A32 1 0.00339 -0.00960 -0.00183 -0.01375 0.00732 A33 A34 A35 A36 A37 1 0.00644 -0.01375 0.00732 0.00644 -0.01289 D1 D2 D3 D4 D5 1 0.07214 -0.14106 0.04935 -0.16385 0.00001 D6 D7 D8 D9 D10 1 -0.01775 0.01778 0.00002 0.13473 0.11494 D11 D12 D13 D14 D15 1 0.12038 -0.07621 -0.09600 -0.09056 -0.07217 D16 D17 D18 D19 D20 1 -0.04939 0.14107 0.16385 -0.11494 -0.12037 D21 D22 D23 D24 D25 1 -0.13474 0.09603 0.09060 0.07623 -0.00005 D26 D27 D28 D29 D30 1 0.16865 -0.16875 -0.00006 -0.14423 -0.13732 D31 D32 D33 D34 D35 1 0.02665 0.03356 -0.02656 -0.03353 0.14430 D36 D37 D38 D39 D40 1 0.13733 0.00000 0.02276 0.01693 -0.02277 D41 D42 D43 D44 D45 1 -0.00001 -0.00584 -0.01694 0.00582 -0.00001 D46 D47 D48 D49 1 -0.04357 -0.04905 0.04353 0.04906 RFO step: Lambda0=1.539997488D-03 Lambda=-5.12656904D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01811240 RMS(Int)= 0.00039491 Iteration 2 RMS(Cart)= 0.00041580 RMS(Int)= 0.00020688 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65646 0.00109 0.00000 -0.02399 -0.02404 2.63243 R2 2.61690 0.00128 0.00000 0.02069 0.02079 2.63769 R3 2.07953 0.00000 0.00000 0.00055 0.00055 2.08008 R4 5.13200 -0.00274 0.00000 -0.01351 -0.01335 5.11865 R5 4.03892 -0.00481 0.00000 0.04755 0.04740 4.08632 R6 4.57707 -0.00041 0.00000 -0.03480 -0.03480 4.54228 R7 2.08331 0.00099 0.00000 -0.00014 -0.00006 2.08325 R8 2.81796 0.00154 0.00000 -0.00198 -0.00205 2.81591 R9 2.65648 0.00108 0.00000 -0.02401 -0.02405 2.63243 R10 4.03894 -0.00481 0.00000 0.04761 0.04746 4.08639 R11 4.57687 -0.00041 0.00000 -0.03468 -0.03468 4.54219 R12 2.08332 0.00099 0.00000 -0.00014 -0.00006 2.08325 R13 2.81794 0.00157 0.00000 -0.00196 -0.00202 2.81591 R14 2.07953 0.00000 0.00000 0.00055 0.00055 2.08008 R15 5.13162 -0.00274 0.00000 -0.01318 -0.01303 5.11858 R16 2.06655 0.00017 0.00000 -0.00160 -0.00160 2.06496 R17 2.68709 0.00016 0.00000 -0.02559 -0.02553 2.66156 R18 4.80535 -0.00210 0.00000 0.02989 0.02974 4.83509 R19 5.14698 -0.00244 0.00000 0.00558 0.00572 5.15270 R20 2.81144 0.00031 0.00000 0.00161 0.00167 2.81311 R21 2.06660 0.00016 0.00000 -0.00164 -0.00164 2.06496 R22 4.80547 -0.00209 0.00000 0.02987 0.02972 4.83519 R23 5.14702 -0.00248 0.00000 0.00556 0.00569 5.15271 R24 2.81150 0.00029 0.00000 0.00156 0.00162 2.81312 R25 2.12106 -0.00001 0.00000 0.00003 0.00003 2.12109 R26 2.12744 -0.00002 0.00000 0.00066 0.00066 2.12810 R27 2.87886 -0.00008 0.00000 -0.00075 -0.00070 2.87816 R28 2.12105 -0.00001 0.00000 0.00004 0.00004 2.12109 R29 2.12745 -0.00002 0.00000 0.00065 0.00065 2.12811 R30 2.66172 0.00012 0.00000 0.00091 0.00074 2.66245 R31 2.30723 -0.00008 0.00000 -0.00055 -0.00055 2.30668 R32 2.66169 0.00012 0.00000 0.00092 0.00076 2.66245 R33 2.30724 -0.00010 0.00000 -0.00057 -0.00057 2.30668 A1 2.05987 -0.00022 0.00000 0.00323 0.00314 2.06301 A2 2.10114 0.00007 0.00000 0.00543 0.00541 2.10654 A3 2.11134 0.00014 0.00000 -0.01095 -0.01095 2.10038 A4 2.08778 -0.00009 0.00000 0.00620 0.00597 2.09375 A5 2.08011 -0.00048 0.00000 0.01385 0.01336 2.09346 A6 2.03161 -0.00012 0.00000 -0.00211 -0.00241 2.02920 A7 2.08776 -0.00009 0.00000 0.00622 0.00598 2.09374 A8 2.08026 -0.00048 0.00000 0.01374 0.01325 2.09351 A9 2.03154 -0.00011 0.00000 -0.00205 -0.00235 2.02919 A10 2.05991 -0.00022 0.00000 0.00320 0.00312 2.06303 A11 2.11132 0.00014 0.00000 -0.01094 -0.01094 2.10038 A12 2.10112 0.00007 0.00000 0.00545 0.00542 2.10654 A13 2.18108 -0.00005 0.00000 0.02019 0.01938 2.20046 A14 2.09630 -0.00001 0.00000 0.00807 0.00709 2.10340 A15 1.86337 -0.00001 0.00000 0.00421 0.00412 1.86749 A16 2.18109 -0.00005 0.00000 0.02020 0.01939 2.20048 A17 1.86331 0.00001 0.00000 0.00427 0.00417 1.86748 A18 2.09624 -0.00002 0.00000 0.00814 0.00715 2.10339 A19 1.91854 0.00001 0.00000 0.00273 0.00275 1.92129 A20 1.87992 -0.00002 0.00000 -0.00407 -0.00404 1.87587 A21 1.97842 0.00002 0.00000 0.00299 0.00290 1.98132 A22 1.85930 0.00000 0.00000 -0.00153 -0.00154 1.85776 A23 1.91876 -0.00020 0.00000 0.00052 0.00061 1.91938 A24 1.90466 0.00019 0.00000 -0.00106 -0.00111 1.90355 A25 1.97840 0.00002 0.00000 0.00301 0.00292 1.98133 A26 1.91860 0.00001 0.00000 0.00268 0.00270 1.92130 A27 1.87987 -0.00002 0.00000 -0.00405 -0.00401 1.87585 A28 1.91876 -0.00020 0.00000 0.00053 0.00063 1.91938 A29 1.90466 0.00019 0.00000 -0.00106 -0.00111 1.90355 A30 1.85931 0.00000 0.00000 -0.00154 -0.00154 1.85776 A31 1.90589 -0.00004 0.00000 -0.00315 -0.00301 1.90288 A32 2.35107 0.00000 0.00000 0.00134 0.00126 2.35233 A33 2.02622 0.00004 0.00000 0.00180 0.00172 2.02794 A34 1.90592 -0.00004 0.00000 -0.00317 -0.00303 1.90289 A35 2.35104 0.00000 0.00000 0.00137 0.00129 2.35233 A36 2.02622 0.00004 0.00000 0.00180 0.00172 2.02794 A37 1.88621 0.00008 0.00000 -0.00213 -0.00223 1.88398 D1 -2.96080 -0.00059 0.00000 0.00942 0.00948 -2.95132 D2 0.62395 0.00116 0.00000 -0.03495 -0.03509 0.58887 D3 0.02463 -0.00073 0.00000 -0.00797 -0.00793 0.01669 D4 -2.67381 0.00103 0.00000 -0.05234 -0.05250 -2.72630 D5 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D6 2.98453 -0.00014 0.00000 -0.01596 -0.01583 2.96869 D7 -2.98442 0.00014 0.00000 0.01592 0.01580 -2.96863 D8 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00004 D9 -0.59691 -0.00117 0.00000 0.03351 0.03366 -0.56325 D10 -2.75200 -0.00094 0.00000 0.02862 0.02866 -2.72334 D11 1.51206 -0.00094 0.00000 0.03127 0.03131 1.54336 D12 2.97391 0.00051 0.00000 -0.01136 -0.01121 2.96270 D13 0.81882 0.00075 0.00000 -0.01626 -0.01621 0.80261 D14 -1.20031 0.00075 0.00000 -0.01360 -0.01356 -1.21387 D15 2.96093 0.00059 0.00000 -0.00955 -0.00961 2.95132 D16 -0.02451 0.00072 0.00000 0.00783 0.00779 -0.01672 D17 -0.62370 -0.00116 0.00000 0.03477 0.03490 -0.58880 D18 2.67405 -0.00103 0.00000 0.05214 0.05230 2.72635 D19 2.75098 0.00094 0.00000 -0.02791 -0.02796 2.72302 D20 -1.51309 0.00094 0.00000 -0.03055 -0.03059 -1.54368 D21 0.59592 0.00118 0.00000 -0.03282 -0.03296 0.56295 D22 -0.81971 -0.00074 0.00000 0.01690 0.01685 -0.80286 D23 1.19941 -0.00074 0.00000 0.01426 0.01422 1.21363 D24 -2.97477 -0.00050 0.00000 0.01199 0.01184 -2.96293 D25 0.00029 0.00000 0.00000 -0.00027 -0.00027 0.00002 D26 2.58678 -0.00012 0.00000 0.05881 0.05926 2.64604 D27 -2.58647 0.00012 0.00000 -0.05912 -0.05957 -2.64603 D28 0.00003 0.00001 0.00000 -0.00004 -0.00004 -0.00001 D29 -2.62621 0.00011 0.00000 -0.05930 -0.05927 -2.68548 D30 0.51285 0.00004 0.00000 -0.06562 -0.06560 0.44725 D31 -0.00711 -0.00002 0.00000 0.00081 0.00081 -0.00630 D32 3.13195 -0.00009 0.00000 -0.00551 -0.00551 3.12643 D33 0.00707 0.00001 0.00000 -0.00075 -0.00075 0.00631 D34 -3.13197 0.00008 0.00000 0.00553 0.00554 -3.12643 D35 2.62594 -0.00011 0.00000 0.05956 0.05954 2.68548 D36 -0.51309 -0.00004 0.00000 0.06584 0.06582 -0.44727 D37 0.00064 0.00000 0.00000 -0.00044 -0.00044 0.00019 D38 2.15564 -0.00012 0.00000 0.00563 0.00568 2.16132 D39 -2.09427 -0.00012 0.00000 0.00347 0.00353 -2.09074 D40 -2.15430 0.00012 0.00000 -0.00657 -0.00661 -2.16091 D41 0.00071 0.00000 0.00000 -0.00049 -0.00049 0.00022 D42 2.03398 0.00000 0.00000 -0.00265 -0.00264 2.03133 D43 2.09562 0.00012 0.00000 -0.00440 -0.00447 2.09116 D44 -2.03256 0.00000 0.00000 0.00167 0.00166 -2.03090 D45 0.00071 0.00000 0.00000 -0.00049 -0.00049 0.00022 D46 0.01157 0.00002 0.00000 -0.00132 -0.00131 0.01025 D47 -3.12802 0.00008 0.00000 0.00368 0.00369 -3.12433 D48 -0.01155 -0.00002 0.00000 0.00130 0.00129 -0.01026 D49 3.12802 -0.00008 0.00000 -0.00367 -0.00368 3.12434 Item Value Threshold Converged? Maximum Force 0.004813 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.082195 0.001800 NO RMS Displacement 0.018116 0.001200 NO Predicted change in Energy= 5.316659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880114 0.697201 1.429666 2 6 0 -1.315747 1.355994 0.282181 3 6 0 -1.315869 -1.356452 0.281102 4 6 0 -0.880190 -0.698603 1.429111 5 1 0 -0.395165 1.252914 2.246745 6 1 0 -0.395337 -1.255016 2.245770 7 6 0 0.287418 0.704441 -1.014453 8 1 0 -0.115325 1.348155 -1.800258 9 6 0 0.287489 -0.703998 -1.014906 10 1 0 -0.115172 -1.347258 -1.801121 11 1 0 -1.161956 -2.443119 0.177302 12 1 0 -1.161731 2.442726 0.179221 13 6 0 -2.398935 -0.761378 -0.551546 14 1 0 -2.330120 -1.144262 -1.604409 15 1 0 -3.381323 -1.129436 -0.142098 16 6 0 -2.398956 0.761677 -0.550823 17 1 0 -2.330377 1.145567 -1.603333 18 1 0 -3.381265 1.129318 -0.140809 19 6 0 1.460909 1.139459 -0.208405 20 6 0 1.461037 -1.139397 -0.209142 21 8 0 2.139302 -0.000085 0.267255 22 8 0 1.937528 -2.219332 0.101764 23 8 0 1.937280 2.219247 0.103193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393021 0.000000 3 C 2.393026 2.712446 0.000000 4 C 1.395804 2.393016 1.393020 0.000000 5 H 1.100731 2.172005 3.394148 2.170759 0.000000 6 H 2.170757 3.394143 2.172001 1.100732 2.507930 7 C 2.708672 2.162387 2.914837 3.050057 3.376708 8 H 3.382462 2.403669 3.617770 3.899110 4.057784 9 C 3.050014 2.914853 2.162427 2.708638 3.864438 10 H 3.899094 3.617886 2.403624 3.382366 4.819181 11 H 3.392560 3.803671 1.102411 2.165584 4.304791 12 H 2.165590 1.102410 3.803669 3.392556 2.505580 13 C 2.891275 2.520250 1.490117 2.496704 3.987843 14 H 3.833942 3.292333 2.151484 3.391629 4.931722 15 H 3.473196 3.259445 2.120550 2.984959 4.505474 16 C 2.496672 1.490117 2.520247 2.891228 3.476042 17 H 3.391663 2.151491 3.292480 3.834021 4.310413 18 H 2.984774 2.120535 3.259283 3.472941 3.825242 19 C 2.891238 2.827964 3.765592 3.397157 3.079877 20 C 3.397024 3.765488 2.828190 2.891283 3.898720 21 O 3.309725 3.711676 3.711891 3.309860 3.451364 22 O 4.267153 4.837282 3.370655 3.466122 4.700946 23 O 3.466102 3.370375 4.837381 4.267323 3.311935 6 7 8 9 10 6 H 0.000000 7 C 3.864542 0.000000 8 H 4.819257 1.092729 0.000000 9 C 3.376666 1.408439 2.233913 0.000000 10 H 4.057625 2.233919 2.695413 1.092727 0.000000 11 H 2.505565 3.664438 4.402265 2.558670 2.492153 12 H 4.304797 2.558618 2.492266 3.664430 4.402388 13 C 3.476070 3.095061 3.350266 2.726696 2.668383 14 H 4.310398 3.258413 3.340032 2.719048 2.232912 15 H 3.825414 4.193300 4.422068 3.795124 3.669815 16 C 3.987790 2.726689 2.668335 3.095248 3.350600 17 H 4.931812 2.719231 2.232997 3.258889 3.340723 18 H 4.505172 3.795130 3.669881 4.193429 4.422378 19 C 3.898991 1.488635 2.249903 2.329311 3.347317 20 C 3.079948 2.329302 3.347309 1.488638 2.249898 21 O 3.451633 2.359790 3.343008 2.359797 3.343008 22 O 3.311937 3.537973 4.534187 2.503161 2.931733 23 O 4.701302 2.503161 2.931742 3.537982 4.534195 11 12 13 14 15 11 H 0.000000 12 H 4.885846 0.000000 13 C 2.211242 3.511549 0.000000 14 H 2.495221 4.172883 1.122433 0.000000 15 H 2.598724 4.217841 1.126143 1.801000 0.000000 16 C 3.511560 2.211248 1.523055 2.178850 2.169887 17 H 4.173073 2.495166 2.178851 2.289830 2.900919 18 H 4.217681 2.598806 2.169886 2.901068 2.258754 19 C 4.456799 2.954149 4.316170 4.640701 5.347849 20 C 2.954509 4.456607 3.893524 4.039761 4.842834 21 O 4.107897 4.107541 4.673928 4.978755 5.649805 22 O 3.108470 5.598767 4.621402 4.720129 5.434842 23 O 5.598966 3.107988 5.302412 5.695595 6.289784 16 17 18 19 20 16 C 0.000000 17 H 1.122432 0.000000 18 H 1.126145 1.801001 0.000000 19 C 3.893395 4.039766 4.842656 0.000000 20 C 4.316291 4.641083 5.347862 2.278856 0.000000 21 O 4.673897 4.978920 5.649666 1.408911 1.408910 22 O 5.302581 5.696043 6.289821 3.406588 1.220641 23 O 4.621167 4.719948 5.434556 1.220642 3.406589 21 22 23 21 O 0.000000 22 O 2.234538 0.000000 23 O 2.234539 4.438580 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 -0.845208 0.697764 1.436998 2 6 0 -1.301845 1.356182 0.297491 3 6 0 -1.301994 -1.356264 0.297311 4 6 0 -0.845299 -0.698040 1.436905 5 1 0 -0.345331 1.253743 2.244846 6 1 0 -0.345527 -1.254187 2.244703 7 6 0 0.277229 0.704187 -1.028159 8 1 0 -0.139879 1.347644 -1.806645 9 6 0 0.277288 -0.704252 -1.028147 10 1 0 -0.139749 -1.347768 -1.806620 11 1 0 -1.150017 -2.442967 0.191059 12 1 0 -1.149743 2.442879 0.191360 13 6 0 -2.400171 -0.761455 -0.515498 14 1 0 -2.350709 -1.144688 -1.569321 15 1 0 -3.374873 -1.129370 -0.087952 16 6 0 -2.400174 0.761600 -0.515278 17 1 0 -2.350940 1.145142 -1.568997 18 1 0 -3.374785 1.129385 -0.087410 19 6 0 1.465330 1.139460 -0.243946 20 6 0 1.465439 -1.139395 -0.243932 21 8 0 2.152343 0.000068 0.219548 22 8 0 1.947557 -2.219232 0.058524 23 8 0 1.947348 2.219348 0.058491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577109 0.8591445 0.6518509 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 422.6940932408 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= 12.531960 Diff= 0.820D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.400953 Diff=-0.129D+02 RMSDP= 0.520D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.292987 Diff=-0.892D+00 RMSDP= 0.254D-02. It= 4 PL= 0.354D-02 DiagD=F ESCF= -1.439162 Diff=-0.146D+00 RMSDP= 0.477D-03. It= 5 PL= 0.148D-02 DiagD=F ESCF= -1.400267 Diff= 0.389D-01 RMSDP= 0.309D-03. It= 6 PL= 0.656D-03 DiagD=F ESCF= -1.401914 Diff=-0.165D-02 RMSDP= 0.456D-03. It= 7 PL= 0.205D-03 DiagD=F ESCF= -1.404309 Diff=-0.240D-02 RMSDP= 0.108D-03. It= 8 PL= 0.180D-03 DiagD=F ESCF= -1.403484 Diff= 0.826D-03 RMSDP= 0.810D-04. 3-point extrapolation. It= 9 PL= 0.130D-03 DiagD=F ESCF= -1.403587 Diff=-0.104D-03 RMSDP= 0.220D-03. It= 10 PL= 0.530D-03 DiagD=F ESCF= -1.403629 Diff=-0.414D-04 RMSDP= 0.925D-04. It= 11 PL= 0.140D-03 DiagD=F ESCF= -1.403545 Diff= 0.837D-04 RMSDP= 0.698D-04. It= 12 PL= 0.109D-03 DiagD=F ESCF= -1.403622 Diff=-0.770D-04 RMSDP= 0.227D-03. It= 13 PL= 0.143D-04 DiagD=F ESCF= -1.404079 Diff=-0.457D-03 RMSDP= 0.343D-05. It= 14 PL= 0.108D-04 DiagD=F ESCF= -1.403723 Diff= 0.356D-03 RMSDP= 0.273D-05. It= 15 PL= 0.460D-05 DiagD=F ESCF= -1.403723 Diff=-0.117D-06 RMSDP= 0.279D-05. It= 16 PL= 0.243D-05 DiagD=F ESCF= -1.403723 Diff=-0.101D-06 RMSDP= 0.118D-05. It= 17 PL= 0.173D-05 DiagD=F ESCF= -1.403723 Diff= 0.110D-08 RMSDP= 0.882D-06. 3-point extrapolation. It= 18 PL= 0.130D-05 DiagD=F ESCF= -1.403723 Diff=-0.123D-07 RMSDP= 0.219D-05. It= 19 PL= 0.511D-05 DiagD=F ESCF= -1.403723 Diff=-0.602D-08 RMSDP= 0.103D-05. It= 20 PL= 0.143D-05 DiagD=F ESCF= -1.403723 Diff= 0.118D-07 RMSDP= 0.773D-06. It= 21 PL= 0.115D-05 DiagD=F ESCF= -1.403723 Diff=-0.949D-08 RMSDP= 0.231D-05. It= 22 PL= 0.412D-06 DiagD=F ESCF= -1.403723 Diff=-0.485D-07 RMSDP= 0.305D-07. Energy= -0.051586892186 NIter= 23. Dipole moment= -2.300865 -0.000114 -0.761389 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372829 0.001263708 0.000179280 2 6 0.000217367 0.000572617 -0.000477500 3 6 0.000221945 -0.000570732 -0.000475998 4 6 0.000369365 -0.001265843 0.000178734 5 1 -0.000143432 0.000024462 0.000074539 6 1 -0.000142662 -0.000024586 0.000074087 7 6 -0.000272230 0.000193706 0.000006878 8 1 -0.000184048 0.000159816 0.000025315 9 6 -0.000270960 -0.000191533 0.000005391 10 1 -0.000183179 -0.000160026 0.000023376 11 1 -0.000063604 -0.000018575 0.000052048 12 1 -0.000063461 0.000018831 0.000052358 13 6 -0.000270916 0.000116192 -0.000095120 14 1 -0.000018327 0.000039190 0.000003912 15 1 0.000009585 -0.000008043 -0.000015967 16 6 -0.000273674 -0.000115204 -0.000096471 17 1 -0.000017473 -0.000039744 0.000003590 18 1 0.000009155 0.000008086 -0.000016904 19 6 0.000338968 0.000428670 0.000319445 20 6 0.000334345 -0.000431025 0.000323206 21 8 0.000121484 -0.000000258 -0.000005323 22 8 -0.000045253 0.000089453 -0.000069765 23 8 -0.000045824 -0.000089162 -0.000069110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265843 RMS 0.000299706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001521903 RMS 0.000194009 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 --- -0.04986 0.00161 0.00193 0.01017 0.01044 Eigenvalues --- 0.01231 0.01312 0.01803 0.02111 0.02198 Eigenvalues --- 0.02254 0.02465 0.02844 0.03454 0.03783 Eigenvalues --- 0.03893 0.04203 0.04336 0.04452 0.04499 Eigenvalues --- 0.06729 0.07739 0.08142 0.08387 0.08490 Eigenvalues --- 0.08718 0.09828 0.10320 0.10682 0.11013 Eigenvalues --- 0.11156 0.12376 0.13140 0.13339 0.17381 Eigenvalues --- 0.17630 0.19466 0.19619 0.25573 0.27962 Eigenvalues --- 0.30442 0.31692 0.31844 0.32279 0.32915 Eigenvalues --- 0.33671 0.35554 0.35732 0.36090 0.36304 Eigenvalues --- 0.37330 0.38478 0.39423 0.40514 0.41117 Eigenvalues --- 0.43400 0.44793 0.48596 0.50184 0.62867 Eigenvalues --- 0.71573 1.17464 1.186591000.000001000.00000 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 -0.11636 0.09897 0.00167 0.14779 0.39532 R6 R7 R8 R9 R10 1 0.06995 -0.01622 -0.02274 -0.11638 0.39538 R11 R12 R13 R14 R15 1 0.06996 -0.01621 -0.02275 0.00167 0.14784 R16 R17 R18 R19 R20 1 -0.00981 -0.12272 0.22722 0.17176 0.00416 R21 R22 R23 R24 R25 1 -0.00981 0.22725 0.17185 0.00415 0.00051 R26 R27 R28 R29 R30 1 0.00246 0.00532 0.00050 0.00246 0.00331 R31 R32 R33 A1 A2 1 -0.00252 0.00331 -0.00252 0.01415 0.01981 A3 A4 A5 A6 A7 1 -0.03617 0.02374 0.04844 0.00253 0.02375 A8 A9 A10 A11 A12 1 0.04842 0.00252 0.01415 -0.03617 0.01981 A13 A14 A15 A16 A17 1 0.04860 0.01440 0.01973 0.04858 0.01975 A18 A19 A20 A21 A22 1 0.01443 0.00893 -0.01486 0.01307 -0.00183 A23 A24 A25 A26 A27 1 0.00318 -0.01010 0.01306 0.00894 -0.01485 A28 A29 A30 A31 A32 1 0.00318 -0.01010 -0.00183 -0.01326 0.00649 A33 A34 A35 A36 A37 1 0.00680 -0.01327 0.00650 0.00680 -0.01241 D1 D2 D3 D4 D5 1 0.07090 -0.14283 0.05284 -0.16089 0.00001 D6 D7 D8 D9 D10 1 -0.01224 0.01225 0.00000 0.13622 0.11563 D11 D12 D13 D14 D15 1 0.12138 -0.07409 -0.09467 -0.08892 -0.07091 D16 D17 D18 D19 D20 1 -0.05285 0.14282 0.16088 -0.11560 -0.12135 D21 D22 D23 D24 D25 1 -0.13618 0.09471 0.08895 0.07412 -0.00005 D26 D27 D28 D29 D30 1 0.17190 -0.17197 -0.00001 -0.14416 -0.13899 D31 D32 D33 D34 D35 1 0.02780 0.03296 -0.02777 -0.03295 0.14420 D36 D37 D38 D39 D40 1 0.13903 -0.00002 0.02367 0.01743 -0.02371 D41 D42 D43 D44 D45 1 -0.00002 -0.00626 -0.01747 0.00622 -0.00002 D46 D47 D48 D49 1 -0.04533 -0.04944 0.04532 0.04944 RFO step: Lambda0=3.629804342D-07 Lambda=-1.39971159D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164539 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 0.00043 0.00000 0.00012 0.00012 2.63255 R2 2.63769 0.00152 0.00000 0.00253 0.00253 2.64022 R3 2.08008 0.00000 0.00000 -0.00019 -0.00019 2.07989 R4 5.11865 -0.00007 0.00000 -0.00280 -0.00280 5.11585 R5 4.08632 -0.00011 0.00000 0.00034 0.00034 4.08666 R6 4.54228 -0.00026 0.00000 -0.00761 -0.00761 4.53467 R7 2.08325 -0.00007 0.00000 -0.00008 -0.00008 2.08317 R8 2.81591 0.00034 0.00000 0.00081 0.00081 2.81672 R9 2.63243 0.00043 0.00000 0.00013 0.00013 2.63256 R10 4.08639 -0.00011 0.00000 0.00008 0.00008 4.08648 R11 4.54219 -0.00026 0.00000 -0.00766 -0.00766 4.53453 R12 2.08325 -0.00007 0.00000 -0.00008 -0.00008 2.08318 R13 2.81591 0.00035 0.00000 0.00082 0.00082 2.81673 R14 2.08008 0.00000 0.00000 -0.00019 -0.00019 2.07989 R15 5.11858 -0.00007 0.00000 -0.00285 -0.00285 5.11574 R16 2.06496 0.00026 0.00000 0.00026 0.00026 2.06522 R17 2.66156 0.00054 0.00000 0.00015 0.00015 2.66172 R18 4.83509 0.00014 0.00000 0.00344 0.00344 4.83853 R19 5.15270 0.00007 0.00000 0.00178 0.00178 5.15448 R20 2.81311 0.00045 0.00000 0.00099 0.00099 2.81410 R21 2.06496 0.00026 0.00000 0.00027 0.00027 2.06523 R22 4.83519 0.00014 0.00000 0.00320 0.00320 4.83839 R23 5.15271 0.00006 0.00000 0.00174 0.00174 5.15445 R24 2.81312 0.00045 0.00000 0.00100 0.00100 2.81412 R25 2.12109 -0.00002 0.00000 -0.00003 -0.00003 2.12106 R26 2.12810 -0.00001 0.00000 -0.00007 -0.00007 2.12804 R27 2.87816 0.00015 0.00000 -0.00019 -0.00019 2.87797 R28 2.12109 -0.00002 0.00000 -0.00003 -0.00003 2.12106 R29 2.12811 -0.00001 0.00000 -0.00007 -0.00007 2.12804 R30 2.66245 0.00020 0.00000 0.00012 0.00012 2.66258 R31 2.30668 -0.00011 0.00000 -0.00021 -0.00021 2.30647 R32 2.66245 0.00020 0.00000 0.00011 0.00011 2.66257 R33 2.30668 -0.00011 0.00000 -0.00021 -0.00021 2.30647 A1 2.06301 -0.00008 0.00000 0.00022 0.00022 2.06323 A2 2.10654 0.00004 0.00000 0.00061 0.00061 2.10715 A3 2.10038 0.00006 0.00000 -0.00027 -0.00028 2.10011 A4 2.09375 0.00007 0.00000 0.00032 0.00032 2.09407 A5 2.09346 -0.00015 0.00000 -0.00048 -0.00048 2.09299 A6 2.02920 0.00008 0.00000 -0.00011 -0.00011 2.02909 A7 2.09374 0.00007 0.00000 0.00032 0.00032 2.09406 A8 2.09351 -0.00015 0.00000 -0.00054 -0.00054 2.09297 A9 2.02919 0.00007 0.00000 -0.00011 -0.00011 2.02908 A10 2.06303 -0.00008 0.00000 0.00020 0.00020 2.06323 A11 2.10038 0.00006 0.00000 -0.00027 -0.00027 2.10011 A12 2.10654 0.00004 0.00000 0.00062 0.00061 2.10715 A13 2.20046 0.00003 0.00000 0.00143 0.00143 2.20189 A14 2.10340 -0.00001 0.00000 0.00005 0.00005 2.10345 A15 1.86749 -0.00004 0.00000 -0.00001 -0.00001 1.86748 A16 2.20048 0.00003 0.00000 0.00140 0.00140 2.20188 A17 1.86748 -0.00004 0.00000 0.00000 0.00000 1.86747 A18 2.10339 -0.00001 0.00000 0.00005 0.00005 2.10343 A19 1.92129 -0.00004 0.00000 0.00005 0.00005 1.92133 A20 1.87587 -0.00007 0.00000 -0.00038 -0.00038 1.87550 A21 1.98132 0.00022 0.00000 0.00061 0.00061 1.98194 A22 1.85776 0.00003 0.00000 -0.00007 -0.00007 1.85769 A23 1.91938 -0.00011 0.00000 -0.00048 -0.00048 1.91890 A24 1.90355 -0.00003 0.00000 0.00023 0.00023 1.90378 A25 1.98133 0.00022 0.00000 0.00061 0.00061 1.98194 A26 1.92130 -0.00004 0.00000 0.00003 0.00003 1.92133 A27 1.87585 -0.00007 0.00000 -0.00035 -0.00035 1.87550 A28 1.91938 -0.00011 0.00000 -0.00048 -0.00048 1.91890 A29 1.90355 -0.00003 0.00000 0.00023 0.00023 1.90378 A30 1.85776 0.00003 0.00000 -0.00008 -0.00008 1.85769 A31 1.90288 -0.00003 0.00000 -0.00016 -0.00016 1.90273 A32 2.35233 -0.00001 0.00000 -0.00018 -0.00018 2.35215 A33 2.02794 0.00005 0.00000 0.00033 0.00033 2.02827 A34 1.90289 -0.00004 0.00000 -0.00016 -0.00016 1.90273 A35 2.35233 -0.00001 0.00000 -0.00019 -0.00019 2.35214 A36 2.02794 0.00005 0.00000 0.00034 0.00034 2.02827 A37 1.88398 0.00015 0.00000 0.00033 0.00033 1.88431 D1 -2.95132 -0.00006 0.00000 -0.00164 -0.00164 -2.95296 D2 0.58887 -0.00006 0.00000 -0.00084 -0.00084 0.58803 D3 0.01669 0.00007 0.00000 0.00195 0.00195 0.01864 D4 -2.72630 0.00008 0.00000 0.00275 0.00275 -2.72356 D5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 2.96869 0.00014 0.00000 0.00364 0.00364 2.97233 D7 -2.96863 -0.00014 0.00000 -0.00367 -0.00367 -2.97230 D8 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D9 -0.56325 -0.00003 0.00000 0.00083 0.00083 -0.56242 D10 -2.72334 -0.00001 0.00000 0.00099 0.00099 -2.72235 D11 1.54336 0.00002 0.00000 0.00126 0.00126 1.54463 D12 2.96270 -0.00003 0.00000 0.00150 0.00150 2.96420 D13 0.80261 -0.00001 0.00000 0.00166 0.00166 0.80427 D14 -1.21387 0.00002 0.00000 0.00193 0.00193 -1.21194 D15 2.95132 0.00006 0.00000 0.00171 0.00171 2.95303 D16 -0.01672 -0.00007 0.00000 -0.00185 -0.00186 -0.01858 D17 -0.58880 0.00006 0.00000 0.00074 0.00074 -0.58806 D18 2.72635 -0.00008 0.00000 -0.00283 -0.00283 2.72352 D19 2.72302 0.00001 0.00000 -0.00061 -0.00061 2.72241 D20 -1.54368 -0.00002 0.00000 -0.00088 -0.00088 -1.54455 D21 0.56295 0.00003 0.00000 -0.00047 -0.00047 0.56249 D22 -0.80286 0.00001 0.00000 -0.00145 -0.00145 -0.80431 D23 1.21363 -0.00002 0.00000 -0.00172 -0.00172 1.21191 D24 -2.96293 0.00003 0.00000 -0.00131 -0.00131 -2.96423 D25 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D26 2.64604 -0.00004 0.00000 0.00295 0.00295 2.64899 D27 -2.64603 0.00004 0.00000 -0.00291 -0.00291 -2.64895 D28 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D29 -2.68548 0.00004 0.00000 -0.00281 -0.00281 -2.68829 D30 0.44725 -0.00001 0.00000 -0.00436 -0.00436 0.44289 D31 -0.00630 0.00002 0.00000 0.00042 0.00042 -0.00588 D32 3.12643 -0.00003 0.00000 -0.00113 -0.00113 3.12530 D33 0.00631 -0.00002 0.00000 -0.00041 -0.00041 0.00591 D34 -3.12643 0.00003 0.00000 0.00116 0.00116 -3.12528 D35 2.68548 -0.00004 0.00000 0.00276 0.00276 2.68824 D36 -0.44727 0.00001 0.00000 0.00433 0.00433 -0.44294 D37 0.00019 0.00000 0.00000 -0.00023 -0.00023 -0.00004 D38 2.16132 0.00002 0.00000 -0.00012 -0.00012 2.16120 D39 -2.09074 -0.00003 0.00000 -0.00035 -0.00035 -2.09109 D40 -2.16091 -0.00002 0.00000 -0.00037 -0.00037 -2.16129 D41 0.00022 0.00000 0.00000 -0.00026 -0.00026 -0.00005 D42 2.03133 -0.00005 0.00000 -0.00049 -0.00049 2.03084 D43 2.09116 0.00003 0.00000 -0.00015 -0.00015 2.09100 D44 -2.03090 0.00005 0.00000 -0.00004 -0.00004 -2.03094 D45 0.00022 0.00000 0.00000 -0.00027 -0.00027 -0.00005 D46 0.01025 -0.00003 0.00000 -0.00067 -0.00067 0.00958 D47 -3.12433 0.00001 0.00000 0.00056 0.00056 -3.12377 D48 -0.01026 0.00003 0.00000 0.00067 0.00067 -0.00959 D49 3.12434 -0.00001 0.00000 -0.00057 -0.00057 3.12377 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.005980 0.001800 NO RMS Displacement 0.001644 0.001200 NO Predicted change in Energy=-6.817061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879622 0.697907 1.428738 2 6 0 -1.315989 1.356975 0.281614 3 6 0 -1.315935 -1.357392 0.280505 4 6 0 -0.879599 -0.699235 1.428173 5 1 0 -0.397162 1.253336 2.247346 6 1 0 -0.397135 -1.255312 2.246339 7 6 0 0.288216 0.704538 -1.013593 8 1 0 -0.117149 1.349648 -1.797093 9 6 0 0.288216 -0.703981 -1.014110 10 1 0 -0.117108 -1.348507 -1.798116 11 1 0 -1.163544 -2.444278 0.177204 12 1 0 -1.163577 2.443936 0.179154 13 6 0 -2.399325 -0.761364 -0.551814 14 1 0 -2.331036 -1.143826 -1.604846 15 1 0 -3.381490 -1.129614 -0.142102 16 6 0 -2.399334 0.761590 -0.551214 17 1 0 -2.331001 1.144883 -1.603942 18 1 0 -3.381523 1.129509 -0.141261 19 6 0 1.462866 1.139605 -0.208294 20 6 0 1.462888 -1.139626 -0.209141 21 8 0 2.141825 -0.000183 0.266162 22 8 0 1.939970 -2.219593 0.100318 23 8 0 1.939929 2.219346 0.101980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393083 0.000000 3 C 2.394381 2.714367 0.000000 4 C 1.397142 2.394375 1.393091 0.000000 5 H 1.100631 2.172346 3.395366 2.171710 0.000000 6 H 2.171711 3.395361 2.172353 1.100631 2.508648 7 C 2.707189 2.162570 2.915399 3.049032 3.377077 8 H 3.378183 2.399644 3.616845 3.896357 4.055265 9 C 3.049040 2.915461 2.162470 2.707132 3.864962 10 H 3.896387 3.616936 2.399569 3.378149 4.818069 11 H 3.394154 3.805741 1.102369 2.165808 4.306412 12 H 2.165804 1.102367 3.805730 3.394144 2.506460 13 C 2.891636 2.521027 1.490550 2.496753 3.987853 14 H 3.834216 3.292880 2.151880 3.391686 4.932103 15 H 3.473718 3.260208 2.120612 2.985037 4.504901 16 C 2.496756 1.490544 2.521030 2.891639 3.475982 17 H 3.391672 2.151872 3.292853 3.834196 4.310907 18 H 2.985077 2.120612 3.260247 3.473766 3.824551 19 C 2.891750 2.830069 3.767712 3.398014 3.082662 20 C 3.398019 3.767760 2.830024 2.891711 3.901331 21 O 3.311805 3.714645 3.714610 3.311789 3.455843 22 O 4.269263 4.840038 3.372948 3.467659 4.704588 23 O 3.467698 3.372973 4.839997 4.269267 3.316287 6 7 8 9 10 6 H 0.000000 7 C 3.864955 0.000000 8 H 4.818044 1.092868 0.000000 9 C 3.377010 1.408520 2.234900 0.000000 10 H 4.055208 2.234896 2.698156 1.092871 0.000000 11 H 2.506460 3.666150 4.403030 2.560365 2.489504 12 H 4.306405 2.560440 2.489584 3.666192 4.403103 13 C 3.475976 3.095963 3.348943 2.727616 2.665806 14 H 4.310919 3.259833 3.340011 2.720830 2.231754 15 H 3.824503 4.194086 4.420595 3.795827 3.666946 16 C 3.987856 2.727631 2.665782 3.095980 3.349004 17 H 4.932082 2.720793 2.231676 3.259831 3.340063 18 H 4.504950 3.795859 3.666930 4.194107 4.420649 19 C 3.901339 1.489158 2.250522 2.329796 3.348813 20 C 3.082604 2.329795 3.348821 1.489167 2.250525 21 O 3.455830 2.360143 3.343955 2.360147 3.343950 22 O 3.316218 3.538309 4.535570 2.503462 2.931623 23 O 4.704613 2.503458 2.931624 3.538312 4.535564 11 12 13 14 15 11 H 0.000000 12 H 4.888215 0.000000 13 C 2.211521 3.512170 0.000000 14 H 2.495980 4.173447 1.122416 0.000000 15 H 2.597996 4.218128 1.126108 1.800910 0.000000 16 C 3.512174 2.211520 1.522954 2.178398 2.169944 17 H 4.173430 2.495967 2.178398 2.288710 2.900662 18 H 4.218152 2.598012 2.169946 2.900630 2.259123 19 C 4.459916 2.957972 4.318357 4.643071 5.349908 20 C 2.957960 4.459934 3.895793 4.042508 4.844853 21 O 4.111810 4.111809 4.676593 4.981473 5.652371 22 O 3.112586 5.602385 4.623980 4.722960 5.437349 23 O 5.602374 3.112578 5.304828 5.697835 6.292266 16 17 18 19 20 16 C 0.000000 17 H 1.122416 0.000000 18 H 1.126109 1.800907 0.000000 19 C 3.895776 4.042436 4.844863 0.000000 20 C 4.318379 4.643065 5.349944 2.279231 0.000000 21 O 4.676593 4.981429 5.652395 1.408975 1.408971 22 O 5.304857 5.697841 6.292307 3.406916 1.220532 23 O 4.623950 4.722868 5.437348 1.220533 3.406913 21 22 23 21 O 0.000000 22 O 2.234732 0.000000 23 O 2.234732 4.438939 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 -0.845783 0.698545 1.436308 2 6 0 -1.303002 1.357173 0.297080 3 6 0 -1.302935 -1.357193 0.297004 4 6 0 -0.845753 -0.698597 1.436275 5 1 0 -0.348483 1.254289 2.245771 6 1 0 -0.348443 -1.254359 2.245719 7 6 0 0.277328 0.704253 -1.026914 8 1 0 -0.142265 1.349062 -1.803138 9 6 0 0.277336 -0.704267 -1.026894 10 1 0 -0.142208 -1.349094 -1.803134 11 1 0 -1.152439 -2.444118 0.191356 12 1 0 -1.152497 2.444097 0.191444 13 6 0 -2.401329 -0.761489 -0.515649 14 1 0 -2.352247 -1.144352 -1.569605 15 1 0 -3.375855 -1.129588 -0.087955 16 6 0 -2.401345 0.761466 -0.515629 17 1 0 -2.352224 1.144358 -1.569574 18 1 0 -3.375900 1.129535 -0.087975 19 6 0 1.466460 1.139632 -0.243333 20 6 0 1.466496 -1.139599 -0.243312 21 8 0 2.153972 0.000029 0.219098 22 8 0 1.949155 -2.219445 0.057807 23 8 0 1.949088 2.219494 0.057779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576885 0.8583739 0.6511791 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 422.5949518231 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= 12.487993 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424421 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306213 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.348D-02 DiagD=F ESCF= -1.442564 Diff=-0.136D+00 RMSDP= 0.283D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403428 Diff= 0.391D-01 RMSDP= 0.120D-03. It= 6 PL= 0.635D-03 DiagD=F ESCF= -1.403791 Diff=-0.362D-03 RMSDP= 0.119D-03. It= 7 PL= 0.408D-04 DiagD=F ESCF= -1.404013 Diff=-0.222D-03 RMSDP= 0.163D-04. It= 8 PL= 0.303D-04 DiagD=F ESCF= -1.403915 Diff= 0.981D-04 RMSDP= 0.119D-04. It= 9 PL= 0.204D-04 DiagD=F ESCF= -1.403917 Diff=-0.228D-05 RMSDP= 0.211D-04. It= 10 PL= 0.695D-05 DiagD=F ESCF= -1.403922 Diff=-0.475D-05 RMSDP= 0.365D-05. It= 11 PL= 0.585D-05 DiagD=F ESCF= -1.403920 Diff= 0.215D-05 RMSDP= 0.275D-05. 3-point extrapolation. It= 12 PL= 0.435D-05 DiagD=F ESCF= -1.403920 Diff=-0.119D-06 RMSDP= 0.760D-05. It= 13 PL= 0.181D-04 DiagD=F ESCF= -1.403920 Diff=-0.455D-07 RMSDP= 0.313D-05. It= 14 PL= 0.474D-05 DiagD=F ESCF= -1.403920 Diff= 0.924D-07 RMSDP= 0.236D-05. It= 15 PL= 0.366D-05 DiagD=F ESCF= -1.403920 Diff=-0.881D-07 RMSDP= 0.733D-05. It= 16 PL= 0.410D-06 DiagD=F ESCF= -1.403920 Diff=-0.483D-06 RMSDP= 0.441D-07. It= 17 PL= 0.166D-06 DiagD=F ESCF= -1.403920 Diff= 0.367D-06 RMSDP= 0.322D-07. Energy= -0.051594112727 NIter= 18. Dipole moment= -2.303825 -0.000056 -0.758809 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012077 0.000140934 -0.000055244 2 6 -0.000030283 0.000007718 -0.000006209 3 6 -0.000034756 -0.000006975 -0.000000575 4 6 0.000010047 -0.000142881 -0.000056803 5 1 -0.000011607 0.000002450 -0.000000182 6 1 -0.000011192 -0.000002529 -0.000000409 7 6 0.000013072 -0.000089900 0.000060485 8 1 0.000000774 0.000006678 -0.000016155 9 6 0.000016430 0.000090351 0.000056909 10 1 0.000001302 -0.000006276 -0.000016594 11 1 -0.000012877 0.000009988 0.000023007 12 1 -0.000013601 -0.000008969 0.000023262 13 6 0.000006535 -0.000008358 0.000021643 14 1 0.000000968 -0.000000767 -0.000000196 15 1 0.000000555 0.000001288 0.000002382 16 6 0.000004805 0.000007984 0.000020178 17 1 0.000000392 0.000000677 -0.000000264 18 1 0.000000711 -0.000001523 0.000002688 19 6 0.000023265 -0.000015224 -0.000047070 20 6 0.000021870 0.000015373 -0.000046936 21 8 0.000013368 0.000000114 0.000002093 22 8 -0.000005872 -0.000011795 0.000016975 23 8 -0.000005982 0.000011642 0.000017015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142881 RMS 0.000034737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113147 RMS 0.000020197 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 --- -0.05091 0.00161 0.00193 0.01044 0.01115 Eigenvalues --- 0.01206 0.01312 0.01803 0.02153 0.02220 Eigenvalues --- 0.02254 0.02422 0.02844 0.03429 0.03783 Eigenvalues --- 0.03820 0.04203 0.04336 0.04466 0.04495 Eigenvalues --- 0.06729 0.07739 0.08139 0.08367 0.08487 Eigenvalues --- 0.08718 0.09830 0.10321 0.10670 0.11008 Eigenvalues --- 0.11159 0.12255 0.13140 0.13339 0.17382 Eigenvalues --- 0.17629 0.19465 0.19633 0.25572 0.27951 Eigenvalues --- 0.30441 0.31692 0.31844 0.32279 0.32914 Eigenvalues --- 0.33670 0.35485 0.35740 0.36090 0.36304 Eigenvalues --- 0.37328 0.38487 0.39417 0.40514 0.41116 Eigenvalues --- 0.43388 0.44789 0.48562 0.50183 0.62858 Eigenvalues --- 0.71480 1.17464 1.186581000.000001000.00000 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 -0.11830 0.10212 0.00133 0.13909 0.39525 R6 R7 R8 R9 R10 1 0.05429 -0.01677 -0.02333 -0.11837 0.39518 R11 R12 R13 R14 R15 1 0.05450 -0.01680 -0.02340 0.00134 0.13924 R16 R17 R18 R19 R20 1 -0.00926 -0.12518 0.23424 0.17568 0.00444 R21 R22 R23 R24 R25 1 -0.00928 0.23399 0.17579 0.00442 0.00060 R26 R27 R28 R29 R30 1 0.00248 0.00526 0.00060 0.00247 0.00330 R31 R32 R33 A1 A2 1 -0.00248 0.00331 -0.00247 0.01429 0.02072 A3 A4 A5 A6 A7 1 -0.03623 0.02286 0.04842 0.00267 0.02286 A8 A9 A10 A11 A12 1 0.04835 0.00271 0.01426 -0.03623 0.02074 A13 A14 A15 A16 A17 1 0.04965 0.01318 0.02000 0.04960 0.02003 A18 A19 A20 A21 A22 1 0.01324 0.00904 -0.01529 0.01354 -0.00188 A23 A24 A25 A26 A27 1 0.00293 -0.00999 0.01352 0.00900 -0.01521 A28 A29 A30 A31 A32 1 0.00294 -0.01001 -0.00189 -0.01331 0.00628 A33 A34 A35 A36 A37 1 0.00706 -0.01332 0.00629 0.00706 -0.01290 D1 D2 D3 D4 D5 1 0.06691 -0.14423 0.05525 -0.15589 -0.00004 D6 D7 D8 D9 D10 1 -0.00600 0.00584 -0.00012 0.13776 0.11710 D11 D12 D13 D14 D15 1 0.12307 -0.06977 -0.09044 -0.08446 -0.06697 D16 D17 D18 D19 D20 1 -0.05523 0.14403 0.15577 -0.11631 -0.12229 D21 D22 D23 D24 D25 1 -0.13701 0.09109 0.08510 0.07038 -0.00006 D26 D27 D28 D29 D30 1 0.17310 -0.17316 -0.00001 -0.14578 -0.14175 D31 D32 D33 D34 D35 1 0.02778 0.03181 -0.02777 -0.03180 0.14581 D36 D37 D38 D39 D40 1 0.14178 -0.00047 0.02346 0.01708 -0.02446 D41 D42 D43 D44 D45 1 -0.00053 -0.00691 -0.01809 0.00583 -0.00055 D46 D47 D48 D49 1 -0.04531 -0.04853 0.04531 0.04852 RFO step: Lambda0=4.493217710D-08 Lambda=-3.66944637D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041471 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.00005 0.00000 -0.00005 -0.00005 2.63249 R2 2.64022 0.00011 0.00000 0.00016 0.00016 2.64038 R3 2.07989 0.00000 0.00000 -0.00002 -0.00002 2.07987 R4 5.11585 -0.00002 0.00000 -0.00133 -0.00133 5.11452 R5 4.08666 0.00004 0.00000 -0.00064 -0.00064 4.08602 R6 4.53467 -0.00005 0.00000 -0.00087 -0.00087 4.53380 R7 2.08317 -0.00003 0.00000 -0.00001 -0.00001 2.08316 R8 2.81672 -0.00003 0.00000 -0.00003 -0.00003 2.81669 R9 2.63256 -0.00005 0.00000 -0.00010 -0.00010 2.63246 R10 4.08648 0.00004 0.00000 0.00016 0.00016 4.08663 R11 4.53453 -0.00005 0.00000 -0.00038 -0.00038 4.53415 R12 2.08318 -0.00003 0.00000 -0.00003 -0.00003 2.08315 R13 2.81673 -0.00003 0.00000 -0.00006 -0.00006 2.81667 R14 2.07989 0.00000 0.00000 -0.00002 -0.00002 2.07987 R15 5.11574 -0.00001 0.00000 -0.00090 -0.00090 5.11484 R16 2.06522 0.00004 0.00000 0.00008 0.00008 2.06530 R17 2.66172 -0.00005 0.00000 -0.00007 -0.00007 2.66164 R18 4.83853 0.00003 0.00000 0.00041 0.00041 4.83894 R19 5.15448 0.00002 0.00000 0.00011 0.00011 5.15459 R20 2.81410 0.00000 0.00000 0.00004 0.00004 2.81414 R21 2.06523 0.00004 0.00000 0.00005 0.00005 2.06528 R22 4.83839 0.00003 0.00000 0.00099 0.00099 4.83938 R23 5.15445 0.00002 0.00000 0.00041 0.00041 5.15486 R24 2.81412 0.00000 0.00000 -0.00002 -0.00002 2.81410 R25 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R26 2.12804 0.00000 0.00000 0.00001 0.00001 2.12804 R27 2.87797 0.00000 0.00000 0.00000 0.00000 2.87797 R28 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R29 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R30 2.66258 0.00000 0.00000 -0.00001 -0.00001 2.66257 R31 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R32 2.66257 0.00000 0.00000 0.00002 0.00002 2.66259 R33 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 A1 2.06323 -0.00001 0.00000 0.00002 0.00002 2.06325 A2 2.10715 0.00000 0.00000 0.00002 0.00002 2.10717 A3 2.10011 0.00001 0.00000 0.00001 0.00001 2.10011 A4 2.09407 -0.00001 0.00000 -0.00016 -0.00016 2.09391 A5 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A6 2.02909 0.00001 0.00000 -0.00003 -0.00003 2.02905 A7 2.09406 -0.00001 0.00000 -0.00011 -0.00011 2.09395 A8 2.09297 0.00000 0.00000 0.00004 0.00004 2.09301 A9 2.02908 0.00001 0.00000 0.00001 0.00001 2.02909 A10 2.06323 -0.00001 0.00000 0.00002 0.00002 2.06325 A11 2.10011 0.00001 0.00000 0.00000 0.00000 2.10011 A12 2.10715 0.00000 0.00000 0.00003 0.00003 2.10718 A13 2.20189 -0.00001 0.00000 -0.00014 -0.00014 2.20175 A14 2.10345 -0.00001 0.00000 -0.00019 -0.00019 2.10325 A15 1.86748 0.00001 0.00000 -0.00001 -0.00001 1.86748 A16 2.20188 -0.00001 0.00000 -0.00008 -0.00008 2.20179 A17 1.86747 0.00001 0.00000 0.00002 0.00002 1.86750 A18 2.10343 -0.00001 0.00000 -0.00013 -0.00013 2.10330 A19 1.92133 0.00000 0.00000 -0.00001 -0.00001 1.92132 A20 1.87550 0.00000 0.00000 -0.00003 -0.00003 1.87547 A21 1.98194 0.00001 0.00000 0.00004 0.00004 1.98198 A22 1.85769 0.00000 0.00000 0.00001 0.00001 1.85770 A23 1.91890 0.00000 0.00000 -0.00002 -0.00002 1.91889 A24 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A25 1.98194 0.00001 0.00000 0.00004 0.00004 1.98198 A26 1.92133 0.00000 0.00000 -0.00002 -0.00002 1.92131 A27 1.87550 0.00000 0.00000 -0.00002 -0.00002 1.87549 A28 1.91890 0.00000 0.00000 -0.00002 -0.00002 1.91888 A29 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A30 1.85769 0.00000 0.00000 0.00002 0.00002 1.85770 A31 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A32 2.35215 0.00000 0.00000 -0.00002 -0.00002 2.35213 A33 2.02827 0.00000 0.00000 0.00002 0.00002 2.02828 A34 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A35 2.35214 0.00000 0.00000 0.00001 0.00001 2.35215 A36 2.02827 0.00000 0.00000 -0.00001 -0.00001 2.02826 A37 1.88431 -0.00001 0.00000 -0.00002 -0.00002 1.88429 D1 -2.95296 0.00000 0.00000 -0.00068 -0.00068 -2.95364 D2 0.58803 -0.00001 0.00000 -0.00014 -0.00014 0.58790 D3 0.01864 0.00001 0.00000 -0.00032 -0.00032 0.01832 D4 -2.72356 0.00000 0.00000 0.00022 0.00022 -2.72334 D5 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D6 2.97233 0.00001 0.00000 0.00030 0.00030 2.97263 D7 -2.97230 -0.00001 0.00000 -0.00042 -0.00042 -2.97272 D8 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D9 -0.56242 0.00000 0.00000 0.00015 0.00015 -0.56227 D10 -2.72235 0.00000 0.00000 0.00016 0.00016 -2.72218 D11 1.54463 0.00000 0.00000 0.00017 0.00017 1.54479 D12 2.96420 0.00000 0.00000 0.00070 0.00070 2.96490 D13 0.80427 0.00000 0.00000 0.00072 0.00072 0.80499 D14 -1.21194 0.00000 0.00000 0.00072 0.00072 -1.21122 D15 2.95303 0.00000 0.00000 0.00038 0.00038 2.95341 D16 -0.01858 -0.00001 0.00000 0.00002 0.00002 -0.01856 D17 -0.58806 0.00001 0.00000 0.00022 0.00022 -0.58784 D18 2.72352 0.00000 0.00000 -0.00014 -0.00014 2.72337 D19 2.72241 0.00000 0.00000 -0.00018 -0.00018 2.72224 D20 -1.54455 0.00000 0.00000 -0.00019 -0.00019 -1.54474 D21 0.56249 0.00000 0.00000 -0.00018 -0.00018 0.56231 D22 -0.80431 0.00000 0.00000 -0.00036 -0.00036 -0.80467 D23 1.21191 0.00000 0.00000 -0.00037 -0.00037 1.21154 D24 -2.96423 0.00000 0.00000 -0.00036 -0.00036 -2.96460 D25 0.00006 0.00000 0.00000 -0.00030 -0.00030 -0.00024 D26 2.64899 -0.00003 0.00000 -0.00073 -0.00073 2.64826 D27 -2.64895 0.00003 0.00000 0.00046 0.00046 -2.64849 D28 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D29 -2.68829 0.00003 0.00000 0.00089 0.00089 -2.68739 D30 0.44289 0.00003 0.00000 0.00112 0.00112 0.44401 D31 -0.00588 -0.00001 0.00000 0.00020 0.00020 -0.00568 D32 3.12530 0.00000 0.00000 0.00042 0.00042 3.12572 D33 0.00591 0.00000 0.00000 -0.00025 -0.00025 0.00566 D34 -3.12528 0.00000 0.00000 -0.00048 -0.00048 -3.12575 D35 2.68824 -0.00003 0.00000 -0.00063 -0.00063 2.68761 D36 -0.44294 -0.00003 0.00000 -0.00086 -0.00086 -0.44380 D37 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D38 2.16120 0.00000 0.00000 0.00000 0.00000 2.16120 D39 -2.09109 0.00000 0.00000 0.00000 0.00000 -2.09109 D40 -2.16129 0.00000 0.00000 0.00001 0.00001 -2.16128 D41 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D42 2.03084 0.00000 0.00000 0.00000 0.00000 2.03084 D43 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 D44 -2.03094 0.00000 0.00000 -0.00001 -0.00001 -2.03095 D45 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D46 0.00958 0.00001 0.00000 -0.00035 -0.00035 0.00922 D47 -3.12377 0.00000 0.00000 -0.00053 -0.00053 -3.12431 D48 -0.00959 -0.00001 0.00000 0.00037 0.00037 -0.00921 D49 3.12377 0.00000 0.00000 0.00055 0.00055 3.12432 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001926 0.001800 NO RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-1.610052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879677 0.697947 1.428513 2 6 0 -1.316131 1.356981 0.281436 3 6 0 -1.316240 -1.357486 0.280528 4 6 0 -0.879705 -0.699280 1.428026 5 1 0 -0.397404 1.253404 2.247197 6 1 0 -0.397423 -1.255323 2.246307 7 6 0 0.288274 0.704600 -1.012985 8 1 0 -0.117047 1.349674 -1.796596 9 6 0 0.288308 -0.703880 -1.013636 10 1 0 -0.117154 -1.348283 -1.797709 11 1 0 -1.164168 -2.444435 0.177556 12 1 0 -1.164179 2.444039 0.179359 13 6 0 -2.399534 -0.761417 -0.551827 14 1 0 -2.331241 -1.143945 -1.604840 15 1 0 -3.381728 -1.129587 -0.142106 16 6 0 -2.399464 0.761537 -0.551340 17 1 0 -2.331081 1.144726 -1.604107 18 1 0 -3.381642 1.129538 -0.141435 19 6 0 1.463423 1.139615 -0.208345 20 6 0 1.463440 -1.139604 -0.209400 21 8 0 2.142844 -0.000202 0.265367 22 8 0 1.940477 -2.219609 0.100011 23 8 0 1.940432 2.219352 0.102036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.394422 2.714468 0.000000 4 C 1.397226 2.394441 1.393036 0.000000 5 H 1.100620 2.172326 3.395407 2.171780 0.000000 6 H 2.171778 3.395420 2.172314 1.100620 2.508727 7 C 2.706486 2.162231 2.915449 3.048539 3.376407 8 H 3.377526 2.399182 3.616798 3.895901 4.054643 9 C 3.048507 2.915233 2.162553 2.706656 3.864478 10 H 3.895768 3.616469 2.399368 3.377582 4.817528 11 H 3.394170 3.805871 1.102355 2.165678 4.306431 12 H 2.165680 1.102363 3.805910 3.394194 2.506295 13 C 2.891618 2.521051 1.490516 2.496710 3.987801 14 H 3.834166 3.292889 2.151845 3.391601 4.932057 15 H 3.473756 3.260231 2.120566 2.985063 4.504842 16 C 2.496721 1.490531 2.521039 2.891633 3.475915 17 H 3.391603 2.151848 3.292843 3.834147 4.310853 18 H 2.985103 2.120587 3.260249 3.473827 3.824472 19 C 2.892143 2.830734 3.768427 3.398455 3.083069 20 C 3.398463 3.768272 2.830923 2.892296 3.901807 21 O 3.312997 3.715738 3.715874 3.313048 3.457171 22 O 4.269698 4.840497 3.373730 3.468206 4.705094 23 O 3.468029 3.373584 4.840614 4.269641 3.316662 6 7 8 9 10 6 H 0.000000 7 C 3.864514 0.000000 8 H 4.817644 1.092909 0.000000 9 C 3.376617 1.408480 2.234820 0.000000 10 H 4.054783 2.234837 2.697957 1.092898 0.000000 11 H 2.506315 3.666524 4.403294 2.560890 2.489871 12 H 4.306446 2.560655 2.489683 3.666381 4.403041 13 C 3.475910 3.096156 3.349015 2.727833 2.665688 14 H 4.310845 3.260256 3.340294 2.721252 2.231845 15 H 3.824449 4.194233 4.420658 3.796045 3.666919 16 C 3.987822 2.727690 2.665708 3.096011 3.348689 17 H 4.932034 2.721058 2.231816 3.259938 3.339768 18 H 4.504935 3.795847 3.666825 4.194125 4.420376 19 C 3.901768 1.489181 2.250456 2.329777 3.348722 20 C 3.083294 2.329776 3.348677 1.489156 2.250455 21 O 3.457226 2.360161 3.343795 2.360152 3.343831 22 O 3.316958 3.538296 4.535450 2.503459 2.931620 23 O 4.704980 2.503472 2.931615 3.538294 4.535495 11 12 13 14 15 11 H 0.000000 12 H 4.888475 0.000000 13 C 2.211488 3.512219 0.000000 14 H 2.496050 4.173611 1.122420 0.000000 15 H 2.597804 4.218017 1.126111 1.800922 0.000000 16 C 3.512194 2.211484 1.522954 2.178389 2.169946 17 H 4.173498 2.496122 2.178384 2.288672 2.900656 18 H 4.218084 2.597685 2.169946 2.900624 2.259125 19 C 4.460781 2.959077 4.319067 4.643740 5.350622 20 C 2.959162 4.460720 3.896518 4.043126 4.845646 21 O 4.113188 4.113164 4.677655 4.982295 5.653534 22 O 3.113741 5.603107 4.624599 4.723467 5.438074 23 O 5.603138 3.113691 5.305452 5.698454 6.292884 16 17 18 19 20 16 C 0.000000 17 H 1.122421 0.000000 18 H 1.126108 1.800921 0.000000 19 C 3.896471 4.043073 4.845538 0.000000 20 C 4.318946 4.643465 5.350556 2.279219 0.000000 21 O 4.677587 4.982148 5.653472 1.408970 1.408983 22 O 5.305335 5.698156 6.292856 3.406912 1.220537 23 O 4.624589 4.723512 5.437964 1.220536 3.406920 21 22 23 21 O 0.000000 22 O 2.234740 0.000000 23 O 2.234741 4.438962 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 0.846096 -0.698695 1.436054 2 6 0 1.303269 -1.357263 0.296806 3 6 0 1.303501 1.357205 0.297057 4 6 0 0.846188 0.698531 1.436163 5 1 0 0.349024 -1.254478 2.245614 6 1 0 0.349157 1.254249 2.245794 7 6 0 -0.277355 -0.704256 -1.026240 8 1 0 0.142094 -1.349016 -1.802641 9 6 0 -0.277322 0.704224 -1.026291 10 1 0 0.142327 1.348942 -1.802602 11 1 0 1.153365 2.444204 0.191805 12 1 0 1.153153 -2.444270 0.191525 13 6 0 2.401698 0.761438 -0.515756 14 1 0 2.352541 1.144418 -1.569671 15 1 0 3.376310 1.129388 -0.088121 16 6 0 2.401560 -0.761515 -0.515919 17 1 0 2.352279 -1.144253 -1.569917 18 1 0 3.376124 -1.129736 -0.088414 19 6 0 -1.466930 -1.139558 -0.243244 20 6 0 -1.466839 1.139662 -0.243328 21 8 0 -2.154792 0.000089 0.218546 22 8 0 -1.949370 2.219557 0.057835 23 8 0 -1.949535 -2.219405 0.057970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578164 0.8581340 0.6509964 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 422.5766048503 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= 204.388548 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.127D+00 DiagD=T ESCF= 32.085643 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.477D-01 DiagD=T ESCF= 5.063515 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.284D-01 DiagD=F ESCF= -3.044576 Diff=-0.811D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251792 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352610 Diff=-0.101D+00 RMSDP= 0.362D-02. It= 7 PL= 0.332D-02 DiagD=F ESCF= -1.505502 Diff=-0.153D+00 RMSDP= 0.351D-03. It= 8 PL= 0.983D-03 DiagD=F ESCF= -1.402642 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.542D-03 DiagD=F ESCF= -1.403564 Diff=-0.922D-03 RMSDP= 0.242D-03. It= 10 PL= 0.806D-04 DiagD=F ESCF= -1.404307 Diff=-0.743D-03 RMSDP= 0.251D-04. It= 11 PL= 0.478D-04 DiagD=F ESCF= -1.403915 Diff= 0.393D-03 RMSDP= 0.173D-04. It= 12 PL= 0.298D-04 DiagD=F ESCF= -1.403920 Diff=-0.494D-05 RMSDP= 0.309D-04. It= 13 PL= 0.806D-05 DiagD=F ESCF= -1.403930 Diff=-0.100D-04 RMSDP= 0.454D-05. It= 14 PL= 0.730D-05 DiagD=F ESCF= -1.403924 Diff= 0.530D-05 RMSDP= 0.302D-05. It= 15 PL= 0.505D-05 DiagD=F ESCF= -1.403924 Diff=-0.143D-06 RMSDP= 0.611D-05. It= 16 PL= 0.112D-05 DiagD=F ESCF= -1.403925 Diff=-0.370D-06 RMSDP= 0.769D-06. It= 17 PL= 0.109D-05 DiagD=F ESCF= -1.403925 Diff= 0.208D-06 RMSDP= 0.490D-06. It= 18 PL= 0.775D-06 DiagD=F ESCF= -1.403925 Diff=-0.379D-08 RMSDP= 0.113D-05. It= 19 PL= 0.213D-06 DiagD=F ESCF= -1.403925 Diff=-0.123D-07 RMSDP= 0.104D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= -1.403925 Diff= 0.770D-08 RMSDP= 0.593D-07. Energy= -0.051594290088 NIter= 21. Dipole moment= 2.304649 -0.000160 -0.758570 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001570 0.000012022 0.000007143 2 6 -0.000021694 0.000014701 0.000001230 3 6 -0.000007375 -0.000013085 -0.000012396 4 6 0.000005170 -0.000008811 0.000009039 5 1 0.000000129 0.000000871 -0.000000631 6 1 0.000000232 -0.000000677 -0.000000714 7 6 0.000005629 0.000007382 0.000004862 8 1 0.000005435 0.000000448 -0.000006651 9 6 -0.000004588 -0.000008250 0.000015191 10 1 0.000004762 -0.000001264 -0.000007275 11 1 -0.000000390 0.000001746 0.000001366 12 1 0.000001811 -0.000004767 -0.000000072 13 6 -0.000003620 0.000000671 0.000000116 14 1 0.000000345 -0.000000371 0.000000457 15 1 -0.000000295 0.000001269 0.000000204 16 6 -0.000001433 0.000000829 0.000000738 17 1 -0.000000396 0.000000678 0.000000456 18 1 -0.000000244 -0.000001446 0.000001089 19 6 0.000009969 -0.000004196 -0.000012572 20 6 0.000010327 0.000002300 -0.000009607 21 8 0.000000469 -0.000000649 -0.000000016 22 8 -0.000002847 0.000001414 0.000003832 23 8 -0.000002964 -0.000000816 0.000004211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021694 RMS 0.000006163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015305 RMS 0.000003708 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 --- -0.04889 0.00177 0.00257 0.00988 0.01056 Eigenvalues --- 0.01242 0.01312 0.01803 0.02170 0.02234 Eigenvalues --- 0.02254 0.02504 0.02844 0.03355 0.03783 Eigenvalues --- 0.03795 0.04203 0.04336 0.04458 0.04488 Eigenvalues --- 0.06729 0.07739 0.08140 0.08335 0.08478 Eigenvalues --- 0.08718 0.09830 0.10321 0.10666 0.11001 Eigenvalues --- 0.11159 0.11999 0.13140 0.13339 0.17382 Eigenvalues --- 0.17629 0.19465 0.19623 0.25572 0.27971 Eigenvalues --- 0.30437 0.31692 0.31843 0.32279 0.32914 Eigenvalues --- 0.33670 0.35472 0.35744 0.36090 0.36304 Eigenvalues --- 0.37327 0.38505 0.39424 0.40514 0.41117 Eigenvalues --- 0.43376 0.44784 0.48537 0.50183 0.62848 Eigenvalues --- 0.71420 1.17464 1.186591000.000001000.00000 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 -0.11678 0.09802 0.00160 0.13132 0.38528 R6 R7 R8 R9 R10 1 0.04789 -0.01471 -0.02138 -0.11784 0.39756 R11 R12 R13 R14 R15 1 0.05527 -0.01536 -0.02223 0.00165 0.13749 R16 R17 R18 R19 R20 1 -0.01062 -0.12392 0.23540 0.17124 0.00490 R21 R22 R23 R24 R25 1 -0.01123 0.24376 0.17697 0.00398 0.00068 R26 R27 R28 R29 R30 1 0.00237 0.00482 0.00068 0.00221 0.00300 R31 R32 R33 A1 A2 1 -0.00262 0.00355 -0.00256 0.01479 0.02109 A3 A4 A5 A6 A7 1 -0.03631 0.02273 0.04836 0.00053 0.02331 A8 A9 A10 A11 A12 1 0.04905 0.00115 0.01468 -0.03642 0.02129 A13 A14 A15 A16 A17 1 0.05098 0.01447 0.01990 0.05193 0.02006 A18 A19 A20 A21 A22 1 0.01530 0.00910 -0.01541 0.01322 -0.00223 A23 A24 A25 A26 A27 1 0.00201 -0.00830 0.01314 0.00862 -0.01487 A28 A29 A30 A31 A32 1 0.00198 -0.00827 -0.00217 -0.01369 0.00629 A33 A34 A35 A36 A37 1 0.00742 -0.01353 0.00654 0.00701 -0.01219 D1 D2 D3 D4 D5 1 0.05920 -0.14449 0.05274 -0.15095 -0.00079 D6 D7 D8 D9 D10 1 -0.00160 -0.00012 -0.00092 0.13857 0.11973 D11 D12 D13 D14 D15 1 0.12606 -0.06223 -0.08106 -0.07474 -0.06414 D16 D17 D18 D19 D20 1 -0.05751 0.14522 0.15184 -0.11877 -0.12520 D21 D22 D23 D24 D25 1 -0.13807 0.08748 0.08105 0.06818 -0.00407 D26 D27 D28 D29 D30 1 0.17851 -0.18234 0.00024 -0.14735 -0.14521 D31 D32 D33 D34 D35 1 0.03109 0.03323 -0.03149 -0.03407 0.15101 D36 D37 D38 D39 D40 1 0.14844 -0.00031 0.02209 0.01583 -0.02344 D41 D42 D43 D44 D45 1 -0.00104 -0.00730 -0.01712 0.00529 -0.00097 D46 D47 D48 D49 1 -0.05094 -0.05266 0.05109 0.05315 RFO step: Lambda0=1.944948161D-10 Lambda=-3.40496853D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020980 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 -0.00005 -0.00005 2.63244 R2 2.64038 0.00002 0.00000 0.00002 0.00002 2.64039 R3 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R4 5.11452 0.00000 0.00000 0.00034 0.00034 5.11486 R5 4.08602 0.00001 0.00000 0.00105 0.00105 4.08707 R6 4.53380 -0.00001 0.00000 0.00064 0.00064 4.53444 R7 2.08316 -0.00001 0.00000 -0.00003 -0.00003 2.08313 R8 2.81669 0.00000 0.00000 -0.00005 -0.00005 2.81665 R9 2.63246 0.00001 0.00000 0.00007 0.00007 2.63253 R10 4.08663 0.00000 0.00000 -0.00091 -0.00091 4.08572 R11 4.53415 -0.00001 0.00000 -0.00049 -0.00049 4.53366 R12 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R13 2.81667 0.00000 0.00000 0.00004 0.00004 2.81671 R14 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R15 5.11484 0.00000 0.00000 -0.00065 -0.00065 5.11419 R16 2.06530 0.00001 0.00000 -0.00002 -0.00002 2.06527 R17 2.66164 0.00001 0.00000 0.00003 0.00003 2.66167 R18 4.83894 0.00000 0.00000 0.00092 0.00092 4.83986 R19 5.15459 0.00001 0.00000 0.00050 0.00050 5.15509 R20 2.81414 0.00000 0.00000 -0.00007 -0.00007 2.81407 R21 2.06528 0.00001 0.00000 0.00004 0.00004 2.06532 R22 4.83938 0.00000 0.00000 -0.00056 -0.00056 4.83882 R23 5.15486 0.00001 0.00000 -0.00019 -0.00019 5.15466 R24 2.81410 0.00000 0.00000 0.00007 0.00007 2.81417 R25 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R26 2.12804 0.00000 0.00000 -0.00001 -0.00001 2.12804 R27 2.87797 0.00000 0.00000 0.00000 0.00000 2.87796 R28 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R29 2.12804 0.00000 0.00000 0.00001 0.00001 2.12804 R30 2.66257 0.00000 0.00000 0.00003 0.00003 2.66260 R31 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R32 2.66259 0.00000 0.00000 -0.00004 -0.00004 2.66255 R33 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06325 0.00000 0.00000 0.00001 0.00001 2.06327 A2 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A3 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A4 2.09391 0.00000 0.00000 0.00003 0.00003 2.09394 A5 2.09299 0.00000 0.00000 0.00008 0.00008 2.09307 A6 2.02905 0.00000 0.00000 0.00005 0.00005 2.02910 A7 2.09395 0.00000 0.00000 -0.00006 -0.00006 2.09388 A8 2.09301 0.00000 0.00000 -0.00006 -0.00006 2.09295 A9 2.02909 0.00000 0.00000 -0.00004 -0.00004 2.02905 A10 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A11 2.10011 0.00000 0.00000 0.00001 0.00001 2.10012 A12 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10717 A13 2.20175 0.00000 0.00000 0.00004 0.00004 2.20179 A14 2.10325 0.00000 0.00000 0.00002 0.00002 2.10327 A15 1.86748 0.00000 0.00000 0.00003 0.00003 1.86750 A16 2.20179 0.00000 0.00000 -0.00012 -0.00012 2.20168 A17 1.86750 0.00000 0.00000 -0.00004 -0.00004 1.86746 A18 2.10330 0.00000 0.00000 -0.00011 -0.00011 2.10319 A19 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A20 1.87547 0.00000 0.00000 0.00001 0.00001 1.87548 A21 1.98198 0.00000 0.00000 0.00001 0.00001 1.98200 A22 1.85770 0.00000 0.00000 0.00002 0.00002 1.85772 A23 1.91889 0.00000 0.00000 -0.00001 -0.00001 1.91887 A24 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A25 1.98198 0.00000 0.00000 0.00002 0.00002 1.98200 A26 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A27 1.87549 0.00000 0.00000 0.00000 0.00000 1.87548 A28 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A29 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A30 1.85770 0.00000 0.00000 0.00000 0.00000 1.85770 A31 1.90273 0.00000 0.00000 0.00001 0.00001 1.90274 A32 2.35213 0.00000 0.00000 0.00003 0.00003 2.35216 A33 2.02828 0.00000 0.00000 -0.00004 -0.00004 2.02825 A34 1.90273 0.00000 0.00000 0.00001 0.00001 1.90274 A35 2.35215 0.00000 0.00000 -0.00003 -0.00003 2.35212 A36 2.02826 0.00000 0.00000 0.00002 0.00002 2.02829 A37 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 D1 -2.95364 0.00000 0.00000 0.00028 0.00028 -2.95336 D2 0.58790 0.00000 0.00000 -0.00019 -0.00019 0.58770 D3 0.01832 0.00000 0.00000 0.00033 0.00033 0.01865 D4 -2.72334 0.00000 0.00000 -0.00014 -0.00014 -2.72348 D5 -0.00005 0.00000 0.00000 0.00012 0.00012 0.00007 D6 2.97263 0.00000 0.00000 0.00013 0.00013 2.97276 D7 -2.97272 0.00000 0.00000 0.00007 0.00007 -2.97265 D8 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D9 -0.56227 0.00000 0.00000 0.00023 0.00023 -0.56204 D10 -2.72218 0.00000 0.00000 0.00023 0.00023 -2.72196 D11 1.54479 0.00000 0.00000 0.00024 0.00024 1.54503 D12 2.96490 0.00000 0.00000 -0.00022 -0.00022 2.96468 D13 0.80499 0.00000 0.00000 -0.00023 -0.00023 0.80476 D14 -1.21122 0.00000 0.00000 -0.00022 -0.00022 -1.21144 D15 2.95341 0.00000 0.00000 0.00043 0.00043 2.95385 D16 -0.01856 0.00000 0.00000 0.00042 0.00042 -0.01814 D17 -0.58784 0.00000 0.00000 -0.00005 -0.00005 -0.58789 D18 2.72337 0.00000 0.00000 -0.00007 -0.00007 2.72330 D19 2.72224 0.00000 0.00000 0.00008 0.00008 2.72231 D20 -1.54474 0.00000 0.00000 0.00009 0.00009 -1.54465 D21 0.56231 0.00000 0.00000 0.00010 0.00010 0.56241 D22 -0.80467 0.00000 0.00000 -0.00040 -0.00040 -0.80506 D23 1.21154 0.00000 0.00000 -0.00039 -0.00039 1.21115 D24 -2.96460 0.00000 0.00000 -0.00037 -0.00037 -2.96497 D25 -0.00024 0.00000 0.00000 0.00068 0.00068 0.00044 D26 2.64826 -0.00001 0.00000 0.00011 0.00011 2.64837 D27 -2.64849 0.00001 0.00000 0.00049 0.00049 -2.64800 D28 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D29 -2.68739 0.00001 0.00000 -0.00001 -0.00001 -2.68740 D30 0.44401 0.00001 0.00000 0.00011 0.00011 0.44412 D31 -0.00568 0.00000 0.00000 0.00017 0.00017 -0.00551 D32 3.12572 0.00000 0.00000 0.00029 0.00029 3.12602 D33 0.00566 0.00000 0.00000 -0.00004 -0.00004 0.00561 D34 -3.12575 0.00000 0.00000 -0.00015 -0.00015 -3.12590 D35 2.68761 -0.00001 0.00000 -0.00058 -0.00058 2.68703 D36 -0.44380 -0.00001 0.00000 -0.00068 -0.00068 -0.44448 D37 -0.00003 0.00000 0.00000 -0.00020 -0.00020 -0.00023 D38 2.16120 0.00000 0.00000 -0.00020 -0.00020 2.16100 D39 -2.09109 0.00000 0.00000 -0.00021 -0.00021 -2.09130 D40 -2.16128 0.00000 0.00000 -0.00017 -0.00017 -2.16145 D41 -0.00005 0.00000 0.00000 -0.00017 -0.00017 -0.00022 D42 2.03084 0.00000 0.00000 -0.00018 -0.00018 2.03067 D43 2.09101 0.00000 0.00000 -0.00018 -0.00018 2.09082 D44 -2.03095 0.00000 0.00000 -0.00018 -0.00018 -2.03113 D45 -0.00005 0.00000 0.00000 -0.00019 -0.00019 -0.00024 D46 0.00922 0.00000 0.00000 -0.00020 -0.00020 0.00902 D47 -3.12431 0.00000 0.00000 -0.00030 -0.00030 -3.12460 D48 -0.00921 0.00000 0.00000 0.00015 0.00015 -0.00906 D49 3.12432 0.00000 0.00000 0.00023 0.00023 3.12455 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.692748D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,7) 2.7065 -DE/DX = 0.0 ! ! R5 R(2,7) 2.1622 -DE/DX = 0.0 ! ! R6 R(2,8) 2.3992 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R8 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,4) 1.393 -DE/DX = 0.0 ! ! R10 R(3,9) 2.1626 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3994 -DE/DX = 0.0 ! ! R12 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R13 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R14 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R15 R(4,9) 2.7067 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R17 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R18 R(7,12) 2.5607 -DE/DX = 0.0 ! ! R19 R(7,16) 2.7277 -DE/DX = 0.0 ! ! R20 R(7,19) 1.4892 -DE/DX = 0.0 ! ! R21 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R22 R(9,11) 2.5609 -DE/DX = 0.0 ! ! R23 R(9,13) 2.7278 -DE/DX = 0.0 ! ! R24 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R25 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R26 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R27 R(13,16) 1.523 -DE/DX = 0.0 ! ! R28 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R29 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R30 R(19,21) 1.409 -DE/DX = 0.0 ! ! R31 R(19,23) 1.2205 -DE/DX = 0.0 ! ! R32 R(20,21) 1.409 -DE/DX = 0.0 ! ! R33 R(20,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2157 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7322 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3277 -DE/DX = 0.0 ! ! A4 A(1,2,12) 119.9722 -DE/DX = 0.0 ! ! A5 A(1,2,16) 119.9194 -DE/DX = 0.0 ! ! A6 A(12,2,16) 116.2563 -DE/DX = 0.0 ! ! A7 A(4,3,11) 119.9742 -DE/DX = 0.0 ! ! A8 A(4,3,13) 119.9208 -DE/DX = 0.0 ! ! A9 A(11,3,13) 116.2582 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.2156 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.3275 -DE/DX = 0.0 ! ! A12 A(3,4,6) 120.7327 -DE/DX = 0.0 ! ! A13 A(8,7,9) 126.1508 -DE/DX = 0.0 ! ! A14 A(8,7,19) 120.5074 -DE/DX = 0.0 ! ! A15 A(9,7,19) 106.9985 -DE/DX = 0.0 ! ! A16 A(7,9,10) 126.1535 -DE/DX = 0.0 ! ! A17 A(7,9,20) 106.9998 -DE/DX = 0.0 ! ! A18 A(10,9,20) 120.5103 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.0835 -DE/DX = 0.0 ! ! A20 A(3,13,15) 107.4565 -DE/DX = 0.0 ! ! A21 A(3,13,16) 113.5592 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.4384 -DE/DX = 0.0 ! ! A23 A(14,13,16) 109.9442 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.0785 -DE/DX = 0.0 ! ! A25 A(2,16,13) 113.5592 -DE/DX = 0.0 ! ! A26 A(2,16,17) 110.0827 -DE/DX = 0.0 ! ! A27 A(2,16,18) 107.4574 -DE/DX = 0.0 ! ! A28 A(13,16,17) 109.9438 -DE/DX = 0.0 ! ! A29 A(13,16,18) 109.0787 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.4385 -DE/DX = 0.0 ! ! A31 A(7,19,21) 109.0185 -DE/DX = 0.0 ! ! A32 A(7,19,23) 134.7672 -DE/DX = 0.0 ! ! A33 A(21,19,23) 116.212 -DE/DX = 0.0 ! ! A34 A(9,20,21) 109.0186 -DE/DX = 0.0 ! ! A35 A(9,20,22) 134.7682 -DE/DX = 0.0 ! ! A36 A(21,20,22) 116.211 -DE/DX = 0.0 ! ! A37 A(19,21,20) 107.9618 -DE/DX = 0.0 ! ! D1 D(4,1,2,12) -169.231 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 33.6839 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) 1.0495 -DE/DX = 0.0 ! ! D4 D(5,1,2,16) -156.0356 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.003 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 170.3191 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -170.3243 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.0021 -DE/DX = 0.0 ! ! D9 D(1,2,16,13) -32.2159 -DE/DX = 0.0 ! ! D10 D(1,2,16,17) -155.9697 -DE/DX = 0.0 ! ! D11 D(1,2,16,18) 88.5101 -DE/DX = 0.0 ! ! D12 D(12,2,16,13) 169.8762 -DE/DX = 0.0 ! ! D13 D(12,2,16,17) 46.1225 -DE/DX = 0.0 ! ! D14 D(12,2,16,18) -69.3978 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) 169.2181 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) -1.0632 -DE/DX = 0.0 ! ! D17 D(13,3,4,1) -33.6808 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) 156.0378 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) 155.9728 -DE/DX = 0.0 ! ! D20 D(4,3,13,15) -88.5072 -DE/DX = 0.0 ! ! D21 D(4,3,13,16) 32.2179 -DE/DX = 0.0 ! ! D22 D(11,3,13,14) -46.104 -DE/DX = 0.0 ! ! D23 D(11,3,13,15) 69.416 -DE/DX = 0.0 ! ! D24 D(11,3,13,16) -169.8588 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -0.0139 -DE/DX = 0.0 ! ! D26 D(8,7,9,20) 151.7342 -DE/DX = 0.0 ! ! D27 D(19,7,9,10) -151.7473 -DE/DX = 0.0 ! ! D28 D(19,7,9,20) 0.0008 -DE/DX = 0.0 ! ! D29 D(8,7,19,21) -153.9763 -DE/DX = 0.0 ! ! D30 D(8,7,19,23) 25.4399 -DE/DX = 0.0 ! ! D31 D(9,7,19,21) -0.3255 -DE/DX = 0.0 ! ! D32 D(9,7,19,23) 179.0908 -DE/DX = 0.0 ! ! D33 D(7,9,20,21) 0.3241 -DE/DX = 0.0 ! ! D34 D(7,9,20,22) -179.0926 -DE/DX = 0.0 ! ! D35 D(10,9,20,21) 153.9887 -DE/DX = 0.0 ! ! D36 D(10,9,20,22) -25.428 -DE/DX = 0.0 ! ! D37 D(3,13,16,2) -0.0017 -DE/DX = 0.0 ! ! D38 D(3,13,16,17) 123.8277 -DE/DX = 0.0 ! ! D39 D(3,13,16,18) -119.8106 -DE/DX = 0.0 ! ! D40 D(14,13,16,2) -123.8323 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) -0.003 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) 116.3588 -DE/DX = 0.0 ! ! D43 D(15,13,16,2) 119.806 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) -116.3647 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) -0.0029 -DE/DX = 0.0 ! ! D46 D(7,19,21,20) 0.5285 -DE/DX = 0.0 ! ! D47 D(23,19,21,20) -179.0096 -DE/DX = 0.0 ! ! D48 D(9,20,21,19) -0.528 -DE/DX = 0.0 ! ! D49 D(22,20,21,19) 179.0104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879677 0.697947 1.428513 2 6 0 -1.316131 1.356981 0.281436 3 6 0 -1.316240 -1.357486 0.280528 4 6 0 -0.879705 -0.699280 1.428026 5 1 0 -0.397404 1.253404 2.247197 6 1 0 -0.397423 -1.255323 2.246307 7 6 0 0.288274 0.704600 -1.012985 8 1 0 -0.117047 1.349674 -1.796596 9 6 0 0.288308 -0.703880 -1.013636 10 1 0 -0.117154 -1.348283 -1.797709 11 1 0 -1.164168 -2.444435 0.177556 12 1 0 -1.164179 2.444039 0.179359 13 6 0 -2.399534 -0.761417 -0.551827 14 1 0 -2.331241 -1.143945 -1.604840 15 1 0 -3.381728 -1.129587 -0.142106 16 6 0 -2.399464 0.761537 -0.551340 17 1 0 -2.331081 1.144726 -1.604107 18 1 0 -3.381642 1.129538 -0.141435 19 6 0 1.463423 1.139615 -0.208345 20 6 0 1.463440 -1.139604 -0.209400 21 8 0 2.142844 -0.000202 0.265367 22 8 0 1.940477 -2.219609 0.100011 23 8 0 1.940432 2.219352 0.102036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.394422 2.714468 0.000000 4 C 1.397226 2.394441 1.393036 0.000000 5 H 1.100620 2.172326 3.395407 2.171780 0.000000 6 H 2.171778 3.395420 2.172314 1.100620 2.508727 7 C 2.706486 2.162231 2.915449 3.048539 3.376407 8 H 3.377526 2.399182 3.616798 3.895901 4.054643 9 C 3.048507 2.915233 2.162553 2.706656 3.864478 10 H 3.895768 3.616469 2.399368 3.377582 4.817528 11 H 3.394170 3.805871 1.102355 2.165678 4.306431 12 H 2.165680 1.102363 3.805910 3.394194 2.506295 13 C 2.891618 2.521051 1.490516 2.496710 3.987801 14 H 3.834166 3.292889 2.151845 3.391601 4.932057 15 H 3.473756 3.260231 2.120566 2.985063 4.504842 16 C 2.496721 1.490531 2.521039 2.891633 3.475915 17 H 3.391603 2.151848 3.292843 3.834147 4.310853 18 H 2.985103 2.120587 3.260249 3.473827 3.824472 19 C 2.892143 2.830734 3.768427 3.398455 3.083069 20 C 3.398463 3.768272 2.830923 2.892296 3.901807 21 O 3.312997 3.715738 3.715874 3.313048 3.457171 22 O 4.269698 4.840497 3.373730 3.468206 4.705094 23 O 3.468029 3.373584 4.840614 4.269641 3.316662 6 7 8 9 10 6 H 0.000000 7 C 3.864514 0.000000 8 H 4.817644 1.092909 0.000000 9 C 3.376617 1.408480 2.234820 0.000000 10 H 4.054783 2.234837 2.697957 1.092898 0.000000 11 H 2.506315 3.666524 4.403294 2.560890 2.489871 12 H 4.306446 2.560655 2.489683 3.666381 4.403041 13 C 3.475910 3.096156 3.349015 2.727833 2.665688 14 H 4.310845 3.260256 3.340294 2.721252 2.231845 15 H 3.824449 4.194233 4.420658 3.796045 3.666919 16 C 3.987822 2.727690 2.665708 3.096011 3.348689 17 H 4.932034 2.721058 2.231816 3.259938 3.339768 18 H 4.504935 3.795847 3.666825 4.194125 4.420376 19 C 3.901768 1.489181 2.250456 2.329777 3.348722 20 C 3.083294 2.329776 3.348677 1.489156 2.250455 21 O 3.457226 2.360161 3.343795 2.360152 3.343831 22 O 3.316958 3.538296 4.535450 2.503459 2.931620 23 O 4.704980 2.503472 2.931615 3.538294 4.535495 11 12 13 14 15 11 H 0.000000 12 H 4.888475 0.000000 13 C 2.211488 3.512219 0.000000 14 H 2.496050 4.173611 1.122420 0.000000 15 H 2.597804 4.218017 1.126111 1.800922 0.000000 16 C 3.512194 2.211484 1.522954 2.178389 2.169946 17 H 4.173498 2.496122 2.178384 2.288672 2.900656 18 H 4.218084 2.597685 2.169946 2.900624 2.259125 19 C 4.460781 2.959077 4.319067 4.643740 5.350622 20 C 2.959162 4.460720 3.896518 4.043126 4.845646 21 O 4.113188 4.113164 4.677655 4.982295 5.653534 22 O 3.113741 5.603107 4.624599 4.723467 5.438074 23 O 5.603138 3.113691 5.305452 5.698454 6.292884 16 17 18 19 20 16 C 0.000000 17 H 1.122421 0.000000 18 H 1.126108 1.800921 0.000000 19 C 3.896471 4.043073 4.845538 0.000000 20 C 4.318946 4.643465 5.350556 2.279219 0.000000 21 O 4.677587 4.982148 5.653472 1.408970 1.408983 22 O 5.305335 5.698156 6.292856 3.406912 1.220537 23 O 4.624589 4.723512 5.437964 1.220536 3.406920 21 22 23 21 O 0.000000 22 O 2.234740 0.000000 23 O 2.234741 4.438962 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 0.846096 -0.698695 1.436054 2 6 0 1.303269 -1.357263 0.296806 3 6 0 1.303501 1.357205 0.297057 4 6 0 0.846188 0.698531 1.436163 5 1 0 0.349024 -1.254478 2.245614 6 1 0 0.349157 1.254249 2.245794 7 6 0 -0.277355 -0.704256 -1.026240 8 1 0 0.142094 -1.349016 -1.802641 9 6 0 -0.277322 0.704224 -1.026291 10 1 0 0.142327 1.348942 -1.802602 11 1 0 1.153365 2.444204 0.191805 12 1 0 1.153153 -2.444270 0.191525 13 6 0 2.401698 0.761438 -0.515756 14 1 0 2.352541 1.144418 -1.569671 15 1 0 3.376310 1.129388 -0.088121 16 6 0 2.401560 -0.761515 -0.515919 17 1 0 2.352279 -1.144253 -1.569917 18 1 0 3.376124 -1.129736 -0.088414 19 6 0 -1.466930 -1.139558 -0.243244 20 6 0 -1.466839 1.139662 -0.243328 21 8 0 -2.154792 0.000089 0.218546 22 8 0 -1.949370 2.219557 0.057835 23 8 0 -1.949535 -2.219405 0.057970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578164 0.8581340 0.6509964 ********************************************************************** 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 -- -1.55310 -1.45886 -1.44119 -1.36634 -1.22980 Alpha occ. eigenvalues -- -1.19315 -1.18296 -0.97001 -0.89297 -0.87037 Alpha occ. eigenvalues -- -0.83209 -0.81045 -0.68083 -0.66071 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60027 -0.58565 -0.57162 Alpha occ. eigenvalues -- -0.55238 -0.54618 -0.54050 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45830 -0.45292 -0.44565 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36847 -0.34507 Alpha virt. eigenvalues -- -0.03568 -0.02014 0.02871 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06916 0.09392 0.10661 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11752 0.12816 0.13411 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19148 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150296 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083464 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083421 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150332 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847288 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847288 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.206820 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826728 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206945 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826722 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861273 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861278 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140042 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909896 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900621 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140037 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909902 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900625 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678941 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678927 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258718 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265220 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265215 Mulliken atomic charges: 1 1 C -0.150296 2 C -0.083464 3 C -0.083421 4 C -0.150332 5 H 0.152712 6 H 0.152712 7 C -0.206820 8 H 0.173272 9 C -0.206945 10 H 0.173278 11 H 0.138727 12 H 0.138722 13 C -0.140042 14 H 0.090104 15 H 0.099379 16 C -0.140037 17 H 0.090098 18 H 0.099375 19 C 0.321059 20 C 0.321073 21 O -0.258718 22 O -0.265220 23 O -0.265215 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002416 2 C 0.055258 3 C 0.055306 4 C 0.002380 5 H 0.000000 6 H 0.000000 7 C -0.033548 8 H 0.000000 9 C -0.033667 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.049440 14 H 0.000000 15 H 0.000000 16 C 0.049436 17 H 0.000000 18 H 0.000000 19 C 0.321059 20 C 0.321073 21 O -0.258718 22 O -0.265220 23 O -0.265215 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|17-Dec-2010|0||# opt=(calcfc ,ts,modredundant,noeigen) freq ram1 geom=connectivity||Title Card Requ ired||0,1|C,-0.8796767796,0.6979465331,1.4285125704|C,-1.3161306434,1. 3569814108,0.2814360107|C,-1.3162403856,-1.3574860481,0.2805283293|C,- 0.879704738,-0.6992796695,1.4280259586|H,-0.3974038898,1.2534037543,2. 2471965862|H,-0.3974225941,-1.2553231738,2.2463072168|C,0.28827398,0.7 046003479,-1.0129851682|H,-0.1170467583,1.3496738215,-1.7965963408|C,0 .2883078636,-0.7038796531,-1.013635805|H,-0.1171540575,-1.3482834304,- 1.7977093135|H,-1.1641676029,-2.444435031,0.177555923|H,-1.1641794915, 2.4440393978,0.1793585631|C,-2.3995338338,-0.7614165938,-0.5518272021| H,-2.3312406554,-1.1439454025,-1.604839567|H,-3.3817283423,-1.12958685 88,-0.1421061792|C,-2.3994641559,0.7615370893,-0.5513400311|H,-2.33108 1256,1.1447259847,-1.6041069027|H,-3.3816422655,1.1295375724,-0.141435 1748|C,1.4634234729,1.1396145664,-0.208345475|C,1.4634400192,-1.139604 4837,-0.2094004771|O,2.1428443095,-0.0002015216,0.2653672718|O,1.94047 74724,-2.219609021,0.1000107292|O,1.940431832,2.219352429,0.1020360974 ||Version=IA32W-G03RevE.01|State=1-A|HF=-0.0515943|RMSD=0.000e+000|RMS F=6.163e-006|Thermal=0.|Dipole=-2.290503,0.0003933,-0.8002684|PG=C01 [ X(C10H10O3)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 16:25:53 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\dm108\mod3\maleic-endo-frozenpart2.chk Charge = 0 Multiplicity = 1 C,0,-0.8796767796,0.6979465331,1.4285125704 C,0,-1.3161306434,1.3569814108,0.2814360107 C,0,-1.3162403856,-1.3574860481,0.2805283293 C,0,-0.879704738,-0.6992796695,1.4280259586 H,0,-0.3974038898,1.2534037543,2.2471965862 H,0,-0.3974225941,-1.2553231738,2.2463072168 C,0,0.28827398,0.7046003479,-1.0129851682 H,0,-0.1170467583,1.3496738215,-1.7965963408 C,0,0.2883078636,-0.7038796531,-1.013635805 H,0,-0.1171540575,-1.3482834304,-1.7977093135 H,0,-1.1641676029,-2.444435031,0.177555923 H,0,-1.1641794915,2.4440393978,0.1793585631 C,0,-2.3995338338,-0.7614165938,-0.5518272021 H,0,-2.3312406554,-1.1439454025,-1.604839567 H,0,-3.3817283423,-1.1295868588,-0.1421061792 C,0,-2.3994641559,0.7615370893,-0.5513400311 H,0,-2.331081256,1.1447259847,-1.6041069027 H,0,-3.3816422655,1.1295375724,-0.1414351748 C,0,1.4634234729,1.1396145664,-0.208345475 C,0,1.4634400192,-1.1396044837,-0.2094004771 O,0,2.1428443095,-0.0002015216,0.2653672718 O,0,1.9404774724,-2.219609021,0.1000107292 O,0,1.940431832,2.219352429,0.1020360974 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.7065 calculate D2E/DX2 analytically ! ! R5 R(2,7) 2.1622 calculate D2E/DX2 analytically ! ! R6 R(2,8) 2.3992 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.1024 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.1626 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.3994 calculate D2E/DX2 analytically ! ! R12 R(3,11) 1.1024 calculate D2E/DX2 analytically ! ! R13 R(3,13) 1.4905 calculate D2E/DX2 analytically ! ! R14 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.7067 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.4085 calculate D2E/DX2 analytically ! ! R18 R(7,12) 2.5607 calculate D2E/DX2 analytically ! ! R19 R(7,16) 2.7277 calculate D2E/DX2 analytically ! ! R20 R(7,19) 1.4892 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(9,11) 2.5609 calculate D2E/DX2 analytically ! ! R23 R(9,13) 2.7278 calculate D2E/DX2 analytically ! ! R24 R(9,20) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R26 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R27 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R28 R(16,17) 1.1224 calculate D2E/DX2 analytically ! ! R29 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R30 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R31 R(19,23) 1.2205 calculate D2E/DX2 analytically ! ! R32 R(20,21) 1.409 calculate D2E/DX2 analytically ! ! R33 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2157 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7322 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3277 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 119.9722 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 119.9194 calculate D2E/DX2 analytically ! ! A6 A(12,2,16) 116.2563 calculate D2E/DX2 analytically ! ! A7 A(4,3,11) 119.9742 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 119.9208 calculate D2E/DX2 analytically ! ! A9 A(11,3,13) 116.2582 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 118.2156 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.3275 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 120.7327 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 126.1508 calculate D2E/DX2 analytically ! ! A14 A(8,7,19) 120.5074 calculate D2E/DX2 analytically ! ! A15 A(9,7,19) 106.9985 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 126.1535 calculate D2E/DX2 analytically ! ! A17 A(7,9,20) 106.9998 calculate D2E/DX2 analytically ! ! A18 A(10,9,20) 120.5103 calculate D2E/DX2 analytically ! ! A19 A(3,13,14) 110.0835 calculate D2E/DX2 analytically ! ! A20 A(3,13,15) 107.4565 calculate D2E/DX2 analytically ! ! A21 A(3,13,16) 113.5592 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.4384 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 109.9442 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 109.0785 calculate D2E/DX2 analytically ! ! A25 A(2,16,13) 113.5592 calculate D2E/DX2 analytically ! ! A26 A(2,16,17) 110.0827 calculate D2E/DX2 analytically ! ! A27 A(2,16,18) 107.4574 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 109.9438 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 109.0787 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 106.4385 calculate D2E/DX2 analytically ! ! A31 A(7,19,21) 109.0185 calculate D2E/DX2 analytically ! ! A32 A(7,19,23) 134.7672 calculate D2E/DX2 analytically ! ! A33 A(21,19,23) 116.212 calculate D2E/DX2 analytically ! ! A34 A(9,20,21) 109.0186 calculate D2E/DX2 analytically ! ! A35 A(9,20,22) 134.7682 calculate D2E/DX2 analytically ! ! A36 A(21,20,22) 116.211 calculate D2E/DX2 analytically ! ! A37 A(19,21,20) 107.9618 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,12) -169.231 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,16) 33.6839 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,12) 1.0495 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,16) -156.0356 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.003 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 170.3191 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -170.3243 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.0021 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,13) -32.2159 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,17) -155.9697 calculate D2E/DX2 analytically ! ! D11 D(1,2,16,18) 88.5101 calculate D2E/DX2 analytically ! ! D12 D(12,2,16,13) 169.8762 calculate D2E/DX2 analytically ! ! D13 D(12,2,16,17) 46.1225 calculate D2E/DX2 analytically ! ! D14 D(12,2,16,18) -69.3978 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) 169.2181 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) -1.0632 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,1) -33.6808 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,6) 156.0378 calculate D2E/DX2 analytically ! ! D19 D(4,3,13,14) 155.9728 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,15) -88.5072 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,16) 32.2179 calculate D2E/DX2 analytically ! ! D22 D(11,3,13,14) -46.104 calculate D2E/DX2 analytically ! ! D23 D(11,3,13,15) 69.416 calculate D2E/DX2 analytically ! ! D24 D(11,3,13,16) -169.8588 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -0.0139 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,20) 151.7342 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,10) -151.7473 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,20) 0.0008 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,21) -153.9763 calculate D2E/DX2 analytically ! ! D30 D(8,7,19,23) 25.4399 calculate D2E/DX2 analytically ! ! D31 D(9,7,19,21) -0.3255 calculate D2E/DX2 analytically ! ! D32 D(9,7,19,23) 179.0908 calculate D2E/DX2 analytically ! ! D33 D(7,9,20,21) 0.3241 calculate D2E/DX2 analytically ! ! D34 D(7,9,20,22) -179.0926 calculate D2E/DX2 analytically ! ! D35 D(10,9,20,21) 153.9887 calculate D2E/DX2 analytically ! ! D36 D(10,9,20,22) -25.428 calculate D2E/DX2 analytically ! ! D37 D(3,13,16,2) -0.0017 calculate D2E/DX2 analytically ! ! D38 D(3,13,16,17) 123.8277 calculate D2E/DX2 analytically ! ! D39 D(3,13,16,18) -119.8106 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,2) -123.8323 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) -0.003 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) 116.3588 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,2) 119.806 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) -116.3647 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) -0.0029 calculate D2E/DX2 analytically ! ! D46 D(7,19,21,20) 0.5285 calculate D2E/DX2 analytically ! ! D47 D(23,19,21,20) -179.0096 calculate D2E/DX2 analytically ! ! D48 D(9,20,21,19) -0.528 calculate D2E/DX2 analytically ! ! D49 D(22,20,21,19) 179.0104 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 -0.879677 0.697947 1.428513 2 6 0 -1.316131 1.356981 0.281436 3 6 0 -1.316240 -1.357486 0.280528 4 6 0 -0.879705 -0.699280 1.428026 5 1 0 -0.397404 1.253404 2.247197 6 1 0 -0.397423 -1.255323 2.246307 7 6 0 0.288274 0.704600 -1.012985 8 1 0 -0.117047 1.349674 -1.796596 9 6 0 0.288308 -0.703880 -1.013636 10 1 0 -0.117154 -1.348283 -1.797709 11 1 0 -1.164168 -2.444435 0.177556 12 1 0 -1.164179 2.444039 0.179359 13 6 0 -2.399534 -0.761417 -0.551827 14 1 0 -2.331241 -1.143945 -1.604840 15 1 0 -3.381728 -1.129587 -0.142106 16 6 0 -2.399464 0.761537 -0.551340 17 1 0 -2.331081 1.144726 -1.604107 18 1 0 -3.381642 1.129538 -0.141435 19 6 0 1.463423 1.139615 -0.208345 20 6 0 1.463440 -1.139604 -0.209400 21 8 0 2.142844 -0.000202 0.265367 22 8 0 1.940477 -2.219609 0.100011 23 8 0 1.940432 2.219352 0.102036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.394422 2.714468 0.000000 4 C 1.397226 2.394441 1.393036 0.000000 5 H 1.100620 2.172326 3.395407 2.171780 0.000000 6 H 2.171778 3.395420 2.172314 1.100620 2.508727 7 C 2.706486 2.162231 2.915449 3.048539 3.376407 8 H 3.377526 2.399182 3.616798 3.895901 4.054643 9 C 3.048507 2.915233 2.162553 2.706656 3.864478 10 H 3.895768 3.616469 2.399368 3.377582 4.817528 11 H 3.394170 3.805871 1.102355 2.165678 4.306431 12 H 2.165680 1.102363 3.805910 3.394194 2.506295 13 C 2.891618 2.521051 1.490516 2.496710 3.987801 14 H 3.834166 3.292889 2.151845 3.391601 4.932057 15 H 3.473756 3.260231 2.120566 2.985063 4.504842 16 C 2.496721 1.490531 2.521039 2.891633 3.475915 17 H 3.391603 2.151848 3.292843 3.834147 4.310853 18 H 2.985103 2.120587 3.260249 3.473827 3.824472 19 C 2.892143 2.830734 3.768427 3.398455 3.083069 20 C 3.398463 3.768272 2.830923 2.892296 3.901807 21 O 3.312997 3.715738 3.715874 3.313048 3.457171 22 O 4.269698 4.840497 3.373730 3.468206 4.705094 23 O 3.468029 3.373584 4.840614 4.269641 3.316662 6 7 8 9 10 6 H 0.000000 7 C 3.864514 0.000000 8 H 4.817644 1.092909 0.000000 9 C 3.376617 1.408480 2.234820 0.000000 10 H 4.054783 2.234837 2.697957 1.092898 0.000000 11 H 2.506315 3.666524 4.403294 2.560890 2.489871 12 H 4.306446 2.560655 2.489683 3.666381 4.403041 13 C 3.475910 3.096156 3.349015 2.727833 2.665688 14 H 4.310845 3.260256 3.340294 2.721252 2.231845 15 H 3.824449 4.194233 4.420658 3.796045 3.666919 16 C 3.987822 2.727690 2.665708 3.096011 3.348689 17 H 4.932034 2.721058 2.231816 3.259938 3.339768 18 H 4.504935 3.795847 3.666825 4.194125 4.420376 19 C 3.901768 1.489181 2.250456 2.329777 3.348722 20 C 3.083294 2.329776 3.348677 1.489156 2.250455 21 O 3.457226 2.360161 3.343795 2.360152 3.343831 22 O 3.316958 3.538296 4.535450 2.503459 2.931620 23 O 4.704980 2.503472 2.931615 3.538294 4.535495 11 12 13 14 15 11 H 0.000000 12 H 4.888475 0.000000 13 C 2.211488 3.512219 0.000000 14 H 2.496050 4.173611 1.122420 0.000000 15 H 2.597804 4.218017 1.126111 1.800922 0.000000 16 C 3.512194 2.211484 1.522954 2.178389 2.169946 17 H 4.173498 2.496122 2.178384 2.288672 2.900656 18 H 4.218084 2.597685 2.169946 2.900624 2.259125 19 C 4.460781 2.959077 4.319067 4.643740 5.350622 20 C 2.959162 4.460720 3.896518 4.043126 4.845646 21 O 4.113188 4.113164 4.677655 4.982295 5.653534 22 O 3.113741 5.603107 4.624599 4.723467 5.438074 23 O 5.603138 3.113691 5.305452 5.698454 6.292884 16 17 18 19 20 16 C 0.000000 17 H 1.122421 0.000000 18 H 1.126108 1.800921 0.000000 19 C 3.896471 4.043073 4.845538 0.000000 20 C 4.318946 4.643465 5.350556 2.279219 0.000000 21 O 4.677587 4.982148 5.653472 1.408970 1.408983 22 O 5.305335 5.698156 6.292856 3.406912 1.220537 23 O 4.624589 4.723512 5.437964 1.220536 3.406920 21 22 23 21 O 0.000000 22 O 2.234740 0.000000 23 O 2.234741 4.438962 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 0.846096 -0.698695 1.436054 2 6 0 1.303269 -1.357263 0.296806 3 6 0 1.303501 1.357205 0.297057 4 6 0 0.846188 0.698531 1.436163 5 1 0 0.349024 -1.254478 2.245614 6 1 0 0.349157 1.254249 2.245794 7 6 0 -0.277355 -0.704256 -1.026240 8 1 0 0.142094 -1.349016 -1.802641 9 6 0 -0.277322 0.704224 -1.026291 10 1 0 0.142327 1.348942 -1.802602 11 1 0 1.153365 2.444204 0.191805 12 1 0 1.153153 -2.444270 0.191525 13 6 0 2.401698 0.761438 -0.515756 14 1 0 2.352541 1.144418 -1.569671 15 1 0 3.376310 1.129388 -0.088121 16 6 0 2.401560 -0.761515 -0.515919 17 1 0 2.352279 -1.144253 -1.569917 18 1 0 3.376124 -1.129736 -0.088414 19 6 0 -1.466930 -1.139558 -0.243244 20 6 0 -1.466839 1.139662 -0.243328 21 8 0 -2.154792 0.000089 0.218546 22 8 0 -1.949370 2.219557 0.057835 23 8 0 -1.949535 -2.219405 0.057970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578164 0.8581340 0.6509964 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 422.5766048503 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\dm108\mod3\maleic-endo-frozenpart2.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= 12.484495 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424744 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306298 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442579 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403447 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.403803 Diff=-0.356D-03 RMSDP= 0.115D-03. It= 7 PL= 0.392D-04 DiagD=F ESCF= -1.404017 Diff=-0.214D-03 RMSDP= 0.144D-04. It= 8 PL= 0.272D-04 DiagD=F ESCF= -1.403921 Diff= 0.959D-04 RMSDP= 0.105D-04. It= 9 PL= 0.180D-04 DiagD=F ESCF= -1.403922 Diff=-0.176D-05 RMSDP= 0.174D-04. It= 10 PL= 0.672D-05 DiagD=F ESCF= -1.403926 Diff=-0.332D-05 RMSDP= 0.343D-05. It= 11 PL= 0.551D-05 DiagD=F ESCF= -1.403924 Diff= 0.136D-05 RMSDP= 0.259D-05. 3-point extrapolation. It= 12 PL= 0.410D-05 DiagD=F ESCF= -1.403924 Diff=-0.106D-06 RMSDP= 0.732D-05. It= 13 PL= 0.173D-04 DiagD=F ESCF= -1.403925 Diff=-0.383D-07 RMSDP= 0.294D-05. It= 14 PL= 0.445D-05 DiagD=F ESCF= -1.403924 Diff= 0.781D-07 RMSDP= 0.221D-05. It= 15 PL= 0.344D-05 DiagD=F ESCF= -1.403925 Diff=-0.772D-07 RMSDP= 0.699D-05. It= 16 PL= 0.330D-06 DiagD=F ESCF= -1.403925 Diff=-0.436D-06 RMSDP= 0.626D-07. It= 17 PL= 0.168D-06 DiagD=F ESCF= -1.403925 Diff= 0.335D-06 RMSDP= 0.456D-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= 55 Difference= 1.6785644418D-04 Max difference between analytic and numerical forces: I= 65 Difference= 1.1630138786D-04 Energy= -0.051594290090 NIter= 18. Dipole moment= 2.304644 -0.000160 -0.758572 ********************************************************************** 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 -- -1.55310 -1.45886 -1.44119 -1.36634 -1.22980 Alpha occ. eigenvalues -- -1.19315 -1.18296 -0.97001 -0.89297 -0.87037 Alpha occ. eigenvalues -- -0.83209 -0.81045 -0.68083 -0.66071 -0.64853 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60027 -0.58565 -0.57162 Alpha occ. eigenvalues -- -0.55238 -0.54618 -0.54050 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45830 -0.45292 -0.44565 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36847 -0.34507 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06916 0.09392 0.10661 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11752 0.12816 0.13411 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14626 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19148 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150296 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083464 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083422 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150332 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847288 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847288 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.206820 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826728 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206944 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826722 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861273 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861278 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140042 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909896 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900621 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140036 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909902 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900625 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678941 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678927 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258718 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265220 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265215 Mulliken atomic charges: 1 1 C -0.150296 2 C -0.083464 3 C -0.083422 4 C -0.150332 5 H 0.152712 6 H 0.152712 7 C -0.206820 8 H 0.173272 9 C -0.206944 10 H 0.173278 11 H 0.138727 12 H 0.138722 13 C -0.140042 14 H 0.090104 15 H 0.099379 16 C -0.140036 17 H 0.090098 18 H 0.099375 19 C 0.321059 20 C 0.321073 21 O -0.258718 22 O -0.265220 23 O -0.265215 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002416 2 C 0.055257 3 C 0.055305 4 C 0.002381 5 H 0.000000 6 H 0.000000 7 C -0.033548 8 H 0.000000 9 C -0.033667 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.049440 14 H 0.000000 15 H 0.000000 16 C 0.049436 17 H 0.000000 18 H 0.000000 19 C 0.321059 20 C 0.321073 21 O -0.258718 22 O -0.265220 23 O -0.265215 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.188866 2 C -0.066559 3 C -0.066237 4 C -0.189065 5 H 0.147456 6 H 0.147456 7 C -0.150647 8 H 0.116848 9 C -0.151027 10 H 0.116870 11 H 0.098155 12 H 0.098183 13 C -0.041919 14 H 0.036099 15 H 0.050513 16 C -0.041856 17 H 0.036086 18 H 0.050503 19 C 1.115067 20 C 1.115181 21 O -0.809916 22 O -0.710961 23 O -0.710931 Sum of APT charges= 0.00043 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041410 2 C 0.031624 3 C 0.031917 4 C -0.041610 5 H 0.000000 6 H 0.000000 7 C -0.033800 8 H 0.000000 9 C -0.034157 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.044692 14 H 0.000000 15 H 0.000000 16 C 0.044732 17 H 0.000000 18 H 0.000000 19 C 1.115067 20 C 1.115181 21 O -0.809916 22 O -0.710961 23 O -0.710931 Sum of APT charges= 0.00043 Full mass-weighted force constant matrix: Low frequencies --- -805.6187 -5.2138 -4.3008 -2.8849 0.0109 0.0824 Low frequencies --- 0.1628 62.2571 111.6314 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5050077 23.6680404 8.9862309 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 -- -805.6187 62.2569 111.6314 Red. masses -- 6.6982 4.3302 6.7994 Frc consts -- 2.5614 0.0099 0.0499 IR Inten -- 71.3020 1.5374 3.4263 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 8 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 9 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 10 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 11 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 12 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 13 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 15 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 16 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 17 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 18 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 19 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 20 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 21 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 22 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.21 -0.01 -0.15 23 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 4 5 6 A A A Frequencies -- 113.4980 166.2187 188.1621 Red. masses -- 7.1902 15.5285 2.2237 Frc consts -- 0.0546 0.2528 0.0464 IR Inten -- 0.2317 0.9948 0.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 0.11 0.07 0.06 -0.02 0.00 0.00 -0.09 0.05 -0.02 3 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 0.09 0.05 0.02 4 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 5 1 0.15 0.08 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 6 1 -0.15 0.08 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 7 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 8 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 9 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 10 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 11 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 12 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 13 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 14 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 15 1 -0.07 0.16 0.11 -0.01 0.00 0.04 0.11 -0.24 0.37 16 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 17 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 18 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 19 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 20 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 21 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 22 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 23 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.7487 241.4835 340.2994 Red. masses -- 4.0737 3.2250 3.0427 Frc consts -- 0.1180 0.1108 0.2076 IR Inten -- 4.6980 0.6204 0.4185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 2 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 3 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 4 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 5 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 6 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 7 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 8 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 9 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 10 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 11 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 12 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 13 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 14 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 15 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 16 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 17 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 18 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 19 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 20 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 21 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 22 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 23 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 10 11 12 A A A Frequencies -- 392.3142 447.5753 492.3219 Red. masses -- 10.8528 7.7075 2.1125 Frc consts -- 0.9841 0.9097 0.3017 IR Inten -- 18.5127 0.2207 0.3126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 3 6 0.03 0.01 0.06 0.06 0.00 0.07 0.09 0.03 0.06 4 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 5 1 -0.07 0.00 0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 6 1 -0.07 0.00 0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 7 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 8 1 0.20 0.01 -0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 9 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 10 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 11 1 0.10 0.02 0.12 0.02 -0.02 0.02 0.13 0.03 0.06 12 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 13 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 14 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 15 1 0.01 0.00 -0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 16 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 17 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 18 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 19 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 20 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 21 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 22 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 23 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6516 583.2036 600.5526 Red. masses -- 6.4125 5.5396 5.4339 Frc consts -- 1.1414 1.1101 1.1547 IR Inten -- 11.9080 0.8331 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 2 6 0.04 0.02 -0.04 0.09 0.06 -0.12 0.05 0.31 0.02 3 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 4 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 5 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.00 6 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 7 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 8 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 9 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 10 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 11 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 12 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 13 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 14 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 15 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 16 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 17 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 18 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 19 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 20 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 21 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 22 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 23 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 677.7578 698.3092 732.2350 Red. masses -- 7.2743 12.1296 5.9000 Frc consts -- 1.9688 3.4849 1.8638 IR Inten -- 6.6412 1.3860 5.9570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 0.01 2 6 0.03 -0.11 0.02 0.00 0.02 0.00 0.03 0.01 0.02 3 6 0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 4 6 0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 5 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 6 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 7 6 0.05 -0.03 0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 8 1 0.31 0.09 0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 9 6 0.05 0.03 0.11 -0.11 0.03 0.04 0.22 0.17 0.11 10 1 0.31 -0.09 0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 11 1 0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 12 1 0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 13 6 -0.02 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 14 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 15 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 16 6 -0.02 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.02 17 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 18 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 19 6 -0.26 -0.04 -0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 20 6 -0.26 0.04 -0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 21 8 0.13 0.00 0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 22 8 0.05 0.06 0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 23 8 0.05 -0.06 0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 19 20 21 A A A Frequencies -- 773.3002 800.2805 801.7256 Red. masses -- 6.3630 1.2573 1.1399 Frc consts -- 2.2419 0.4744 0.4317 IR Inten -- 2.3088 1.3599 62.1755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.01 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 5 1 -0.04 -0.03 -0.01 0.13 0.01 0.07 0.40 -0.06 0.22 6 1 0.04 -0.03 0.01 0.13 -0.01 0.07 0.40 0.06 0.22 7 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 8 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.05 9 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.02 10 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.05 11 1 0.13 0.05 0.12 0.07 0.05 0.04 0.39 0.08 0.27 12 1 -0.13 0.05 -0.12 0.07 -0.05 0.04 0.39 -0.08 0.27 13 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 14 1 0.03 0.00 0.01 -0.35 -0.25 -0.02 0.13 0.08 0.01 15 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.08 0.12 16 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 17 1 -0.03 0.00 -0.01 -0.35 0.25 -0.02 0.13 -0.08 0.01 18 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.08 0.12 19 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.7066 895.6745 973.8903 Red. masses -- 1.5264 1.1393 1.5919 Frc consts -- 0.6960 0.5385 0.8896 IR Inten -- 1.6673 15.6949 0.1961 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 2 6 0.02 0.08 0.02 -0.02 0.02 -0.01 0.01 -0.07 0.01 3 6 -0.02 0.08 -0.02 -0.02 -0.02 -0.01 -0.01 -0.07 -0.01 4 6 -0.01 -0.05 -0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 5 1 -0.18 -0.01 -0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 6 1 0.17 -0.01 0.01 0.35 0.05 0.18 0.22 0.05 0.21 7 6 0.01 -0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 8 1 -0.02 -0.06 -0.01 0.35 -0.09 0.31 0.30 -0.15 0.31 9 6 -0.01 -0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 10 1 0.01 -0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 11 1 0.45 0.18 0.37 -0.21 -0.06 -0.19 0.31 -0.01 0.14 12 1 -0.45 0.18 -0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 13 6 -0.07 -0.02 -0.01 0.02 0.00 0.01 0.07 0.03 0.01 14 1 0.12 -0.02 -0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 15 1 -0.15 -0.02 0.20 0.01 0.11 -0.09 0.12 0.03 -0.14 16 6 0.07 -0.02 0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 17 1 -0.12 -0.02 0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 18 1 0.15 -0.02 -0.20 0.01 -0.11 -0.09 -0.12 0.03 0.14 19 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 20 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.6492 982.6907 995.0237 Red. masses -- 1.3116 1.4248 1.9052 Frc consts -- 0.7431 0.8107 1.1114 IR Inten -- 1.7913 6.1636 0.0606 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 -0.06 -0.04 -0.06 0.08 2 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 0.02 0.06 0.04 -0.06 -0.08 5 1 -0.19 0.01 -0.15 0.49 -0.03 0.26 -0.10 -0.08 0.02 6 1 -0.19 -0.01 -0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 7 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 8 1 0.24 -0.18 0.26 0.22 -0.11 0.22 0.33 -0.15 0.31 9 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 10 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 11 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.27 0.06 -0.14 12 1 0.38 -0.05 0.23 -0.19 0.03 -0.14 0.27 0.06 0.14 13 6 -0.01 -0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 14 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 15 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 16 6 -0.01 0.03 0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 17 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 18 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 19 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 20 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.8512 1060.3678 1071.5896 Red. masses -- 2.1770 1.6497 1.9824 Frc consts -- 1.4381 1.0929 1.3412 IR Inten -- 1.7657 2.2342 7.0077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 3 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 4 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 5 1 -0.09 0.16 0.08 -0.03 0.20 0.17 -0.03 0.02 -0.02 6 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 7 6 0.03 -0.01 -0.05 0.04 -0.02 0.01 0.06 -0.03 -0.09 8 1 0.04 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 9 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 10 1 0.04 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 11 1 -0.25 0.09 0.45 0.22 0.01 0.08 -0.04 -0.03 -0.04 12 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 13 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 14 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.10 0.05 -0.02 15 1 0.08 0.17 -0.08 0.11 0.07 -0.20 -0.09 0.01 0.15 16 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 17 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.10 0.05 0.02 18 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.01 -0.15 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 20 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 21 8 -0.03 0.00 0.01 0.00 0.05 0.00 0.00 0.16 0.00 22 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 23 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1093.9946 1099.5406 1099.7012 Red. masses -- 1.5557 2.4309 1.7795 Frc consts -- 1.0970 1.7316 1.2679 IR Inten -- 5.1926 7.7940 13.9080 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 -0.01 0.00 -0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 3 6 -0.03 0.00 0.00 0.01 0.00 0.00 -0.10 0.08 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 5 1 -0.02 0.03 0.01 -0.01 -0.01 0.00 0.14 -0.34 -0.19 6 1 -0.02 -0.03 0.01 0.00 0.02 -0.01 -0.14 -0.34 0.19 7 6 -0.10 0.02 0.06 0.13 0.01 -0.10 0.04 -0.02 0.00 8 1 0.28 0.55 -0.16 0.43 0.41 -0.28 -0.01 0.13 -0.14 9 6 -0.10 -0.02 0.06 0.13 -0.01 -0.10 -0.04 -0.02 -0.01 10 1 0.28 -0.55 -0.16 0.43 -0.42 -0.29 0.02 0.12 0.14 11 1 0.03 0.03 0.16 0.03 -0.01 -0.06 0.05 0.11 0.16 12 1 0.03 -0.03 0.16 0.03 0.00 -0.06 -0.05 0.11 -0.16 13 6 0.03 0.03 -0.02 -0.02 -0.02 0.01 0.10 -0.01 -0.02 14 1 0.06 -0.05 -0.05 0.00 -0.03 0.00 0.08 -0.25 -0.10 15 1 -0.05 0.19 0.01 0.01 -0.03 -0.03 0.23 -0.18 -0.22 16 6 0.03 -0.03 -0.02 -0.01 0.02 0.01 -0.10 -0.01 0.02 17 1 0.06 0.05 -0.05 0.01 0.04 -0.01 -0.08 -0.25 0.10 18 1 -0.05 -0.19 0.01 0.02 0.04 -0.04 -0.23 -0.18 0.22 19 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 20 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 21 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 0.06 0.00 22 8 0.02 -0.05 -0.02 -0.04 0.07 0.02 0.00 -0.02 0.00 23 8 0.02 0.05 -0.02 -0.04 -0.07 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4011 1170.6473 1181.9715 Red. masses -- 1.2116 1.1505 1.2199 Frc consts -- 0.9695 0.9289 1.0041 IR Inten -- 1.6862 1.5445 0.7353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.39 0.25 6 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.39 0.25 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 11 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 12 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 13 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 14 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 15 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 16 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 17 1 0.26 0.35 -0.18 -0.05 -0.41 0.09 0.00 -0.11 0.03 18 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.4467 1204.1401 1209.2154 Red. masses -- 1.4190 1.1374 3.1605 Frc consts -- 1.2068 0.9717 2.7228 IR Inten -- 1.1338 29.7625 237.6964 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 4 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.07 6 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.07 7 6 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 0.02 8 1 -0.07 0.01 -0.04 0.03 0.07 -0.06 -0.33 -0.34 0.16 9 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 -0.02 10 1 -0.07 -0.01 -0.04 -0.03 0.07 0.06 0.33 -0.34 -0.16 11 1 -0.14 -0.09 0.16 0.33 0.01 -0.46 0.18 0.00 -0.30 12 1 -0.14 0.09 0.16 -0.33 0.01 0.46 -0.18 0.00 0.30 13 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 14 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 15 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 16 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 17 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 18 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 19 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 20 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 21 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.3975 1306.5649 1335.6085 Red. masses -- 1.1159 2.8550 1.3217 Frc consts -- 1.0116 2.8715 1.3891 IR Inten -- 2.6853 11.1390 0.0599 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 2 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 3 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 5 1 0.02 -0.04 -0.04 -0.01 0.08 0.05 -0.07 0.39 0.22 6 1 0.02 0.04 -0.04 0.01 0.08 -0.05 0.07 0.39 -0.22 7 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 8 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 9 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 10 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 11 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 12 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 13 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 14 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 15 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 16 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 17 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 18 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 19 6 0.00 0.00 0.00 -0.09 0.04 0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4434 1391.5744 1403.9088 Red. masses -- 1.1131 8.0367 1.4220 Frc consts -- 1.2697 9.1694 1.6512 IR Inten -- 2.6401 207.4009 10.7006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 3 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 5 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 7 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 8 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 9 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 10 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 11 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.09 -0.04 -0.09 12 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.09 0.04 -0.09 13 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 14 1 -0.44 -0.24 -0.08 -0.16 -0.06 -0.02 0.48 0.12 0.03 15 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 16 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 17 1 0.44 -0.24 0.08 -0.15 0.06 -0.02 0.48 -0.12 0.03 18 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 19 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 20 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 21 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.3047 1441.3662 1480.2695 Red. masses -- 2.1296 2.3176 5.6629 Frc consts -- 2.4886 2.8368 7.3109 IR Inten -- 1.4574 3.1140 98.2357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 -0.04 0.04 -0.14 -0.08 2 6 0.03 0.05 -0.01 0.07 0.08 -0.04 -0.15 0.06 0.07 3 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 -0.15 -0.06 0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 0.04 0.14 -0.08 5 1 0.00 0.07 0.03 -0.03 0.24 0.13 0.05 -0.06 -0.01 6 1 0.00 -0.07 0.03 0.03 0.24 -0.13 0.05 0.06 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 0.04 8 1 0.02 0.01 0.00 0.00 0.01 -0.01 -0.43 0.07 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 0.04 10 1 0.02 -0.01 0.00 0.00 0.01 0.01 -0.43 -0.07 0.01 11 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 0.12 -0.01 0.11 12 1 0.18 0.04 -0.16 -0.01 0.07 0.06 0.12 0.01 0.11 13 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 0.05 0.00 -0.02 14 1 -0.20 -0.38 -0.16 -0.26 0.35 0.10 0.08 -0.10 -0.05 15 1 0.05 -0.34 0.24 -0.17 0.30 0.19 0.13 -0.16 -0.09 16 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 0.05 0.00 -0.02 17 1 -0.20 0.38 -0.16 0.26 0.35 -0.10 0.08 0.10 -0.05 18 1 0.05 0.34 0.24 0.17 0.30 -0.19 0.13 0.16 -0.09 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1545.0490 1672.6726 1695.4101 Red. masses -- 4.5412 9.5430 8.4367 Frc consts -- 6.3872 15.7310 14.2881 IR Inten -- 2.7845 13.5279 18.2208 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.14 0.34 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 6 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 7 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 8 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 9 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 10 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 11 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 12 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 13 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 14 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 15 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 16 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 17 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 18 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3609 2175.7785 2985.4380 Red. masses -- 13.1578 12.8774 1.0862 Frc consts -- 34.1670 35.9176 5.7038 IR Inten -- 616.6812 199.8170 0.5102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 8 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 9 6 0.04 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 19 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 20 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 23 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9600 3078.3581 3079.2534 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8243 5.8568 5.8770 IR Inten -- 11.2903 6.3372 2.0300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 14 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.53 15 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 16 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 17 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.54 18 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.5790 3165.5389 3179.2770 Red. masses -- 1.0786 1.0774 1.0779 Frc consts -- 6.3640 6.3611 6.4192 IR Inten -- 49.1071 10.7262 46.5795 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 3 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 5 1 -0.07 -0.09 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 6 1 0.07 -0.08 -0.12 0.09 -0.10 -0.14 0.31 -0.35 -0.51 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.09 0.66 -0.07 -0.10 0.68 -0.07 0.02 -0.16 0.02 12 1 0.10 0.69 0.07 -0.09 -0.65 -0.07 -0.02 -0.16 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.6539 3220.0156 3226.8262 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5149 6.6012 6.6713 IR Inten -- 73.6782 52.8669 86.2923 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 7 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 8 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.41 0.50 9 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 10 1 -0.01 -0.02 0.02 0.27 0.41 -0.49 -0.27 -0.42 0.50 11 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 12 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1434.820902103.099642772.27527 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00001 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25782 0.85813 0.65100 1 imaginary frequencies ignored. Zero-point vibrational energy 485705.6 (Joules/Mol) 116.08643 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.57 160.61 163.30 239.15 270.72 (Kelvin) 319.05 347.44 489.61 564.45 643.96 708.34 790.83 839.10 864.06 975.14 1004.71 1053.52 1112.61 1151.42 1153.50 1265.70 1288.67 1401.21 1410.93 1413.87 1431.62 1523.45 1525.63 1541.78 1574.01 1581.99 1582.22 1676.75 1684.30 1700.59 1728.61 1732.49 1739.79 1784.65 1879.85 1921.64 2001.97 2002.16 2019.91 2026.23 2073.80 2129.78 2222.98 2406.60 2439.31 3020.51 3130.46 4295.37 4327.78 4429.07 4430.35 4553.12 4554.50 4574.26 4589.19 4632.88 4642.68 Zero-point correction= 0.184995 (Hartree/Particle) Thermal correction to Energy= 0.195186 Thermal correction to Enthalpy= 0.196130 Thermal correction to Gibbs Free Energy= 0.148848 Sum of electronic and zero-point Energies= 0.133401 Sum of electronic and thermal Energies= 0.143591 Sum of electronic and thermal Enthalpies= 0.144536 Sum of electronic and thermal Free Energies= 0.097253 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.481 39.447 99.514 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.703 33.485 27.572 Vibration 1 0.597 1.972 4.384 Vibration 2 0.607 1.940 3.240 Vibration 3 0.607 1.938 3.208 Vibration 4 0.624 1.884 2.478 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.342717D-68 -68.465064 -157.646635 Total V=0 0.423429D+17 16.626780 38.284576 Vib (Bot) 0.354427D-82 -82.450473 -189.849230 Vib (Bot) 1 0.331606D+01 0.520622 1.198777 Vib (Bot) 2 0.183407D+01 0.263417 0.606539 Vib (Bot) 3 0.180318D+01 0.256039 0.589552 Vib (Bot) 4 0.121390D+01 0.084181 0.193834 Vib (Bot) 5 0.106437D+01 0.027091 0.062380 Vib (Bot) 6 0.891361D+00 -0.049946 -0.115005 Vib (Bot) 7 0.811434D+00 -0.090747 -0.208952 Vib (Bot) 8 0.545549D+00 -0.263166 -0.605963 Vib (Bot) 9 0.456861D+00 -0.340215 -0.783375 Vib (Bot) 10 0.383900D+00 -0.415782 -0.957372 Vib (Bot) 11 0.336101D+00 -0.473531 -1.090345 Vib (Bot) 12 0.285608D+00 -0.544229 -1.253134 Vib (Bot) 13 0.260446D+00 -0.584283 -1.345360 Vib (Bot) 14 0.248496D+00 -0.604681 -1.392329 Vib (V=0) 0.437896D+03 2.641371 6.081982 Vib (V=0) 1 0.385354D+01 0.585860 1.348993 Vib (V=0) 2 0.240101D+01 0.380393 0.875888 Vib (V=0) 3 0.237122D+01 0.374971 0.863404 Vib (V=0) 4 0.181284D+01 0.258359 0.594893 Vib (V=0) 5 0.167596D+01 0.224263 0.516385 Vib (V=0) 6 0.152202D+01 0.182420 0.420039 Vib (V=0) 7 0.145311D+01 0.162300 0.373708 Vib (V=0) 8 0.124002D+01 0.093427 0.215124 Vib (V=0) 9 0.117729D+01 0.070884 0.163216 Vib (V=0) 10 0.113038D+01 0.053225 0.122554 Vib (V=0) 11 0.110246D+01 0.042365 0.097548 Vib (V=0) 12 0.107582D+01 0.031741 0.073086 Vib (V=0) 13 0.106377D+01 0.026846 0.061815 Vib (V=0) 14 0.105835D+01 0.024628 0.056707 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103536D+07 6.015093 13.850264 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001356 0.000013225 0.000006454 2 6 -0.000022228 0.000014651 0.000002466 3 6 -0.000007874 -0.000013048 -0.000011179 4 6 0.000004931 -0.000010013 0.000008371 5 1 0.000000174 0.000000858 -0.000000658 6 1 0.000000278 -0.000000663 -0.000000740 7 6 0.000006308 0.000006311 0.000004221 8 1 0.000005300 0.000000483 -0.000006531 9 6 -0.000003897 -0.000007172 0.000014575 10 1 0.000004626 -0.000001310 -0.000007153 11 1 -0.000000358 0.000001778 0.000001320 12 1 0.000001845 -0.000004794 -0.000000115 13 6 -0.000003510 0.000000690 0.000000030 14 1 0.000000329 -0.000000359 0.000000451 15 1 -0.000000275 0.000001257 0.000000226 16 6 -0.000001303 0.000000813 0.000000649 17 1 -0.000000413 0.000000665 0.000000455 18 1 -0.000000221 -0.000001432 0.000001111 19 6 0.000009925 -0.000004117 -0.000012424 20 6 0.000010291 0.000002218 -0.000009484 21 8 0.000000491 -0.000000641 -0.000000037 22 8 -0.000002835 0.000001463 0.000003812 23 8 -0.000002942 -0.000000863 0.000004181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022228 RMS 0.000006121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016117 RMS 0.000003719 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 --- -0.04614 0.00172 0.00693 0.01005 0.01101 Eigenvalues --- 0.01193 0.01283 0.01620 0.02008 0.02121 Eigenvalues --- 0.02121 0.02429 0.02695 0.03048 0.03612 Eigenvalues --- 0.03738 0.04207 0.04472 0.04511 0.04536 Eigenvalues --- 0.05886 0.07877 0.08165 0.08486 0.08545 Eigenvalues --- 0.08789 0.10097 0.10477 0.10536 0.11153 Eigenvalues --- 0.11244 0.11284 0.12056 0.12805 0.17228 Eigenvalues --- 0.17582 0.18192 0.19248 0.24987 0.28497 Eigenvalues --- 0.30713 0.31578 0.31744 0.32260 0.32929 Eigenvalues --- 0.33691 0.35506 0.35704 0.35985 0.36272 Eigenvalues --- 0.37495 0.38935 0.39669 0.39978 0.41153 Eigenvalues --- 0.42909 0.45459 0.49630 0.55705 0.65497 Eigenvalues --- 0.69943 1.17481 1.186761000.000001000.00000 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 -0.11511 0.10906 0.00063 0.14620 0.39698 R6 R7 R8 R9 R10 1 0.05443 -0.01489 -0.01950 -0.11508 0.39678 R11 R12 R13 R14 R15 1 0.05435 -0.01487 -0.01947 0.00063 0.14614 R16 R17 R18 R19 R20 1 -0.00721 -0.12029 0.23429 0.17605 0.00909 R21 R22 R23 R24 R25 1 -0.00719 0.23417 0.17600 0.00911 0.00026 R26 R27 R28 R29 R30 1 0.00211 0.00439 0.00026 0.00211 0.00237 R31 R32 R33 A1 A2 1 -0.00380 0.00237 -0.00380 0.01364 0.02246 A3 A4 A5 A6 A7 1 -0.03738 0.02583 0.04785 0.00080 0.02580 A8 A9 A10 A11 A12 1 0.04782 0.00077 0.01364 -0.03737 0.02246 A13 A14 A15 A16 A17 1 0.05109 0.01109 0.01868 0.05105 0.01866 A18 A19 A20 A21 A22 1 0.01106 0.00856 -0.01544 0.01447 -0.00169 A23 A24 A25 A26 A27 1 0.00259 -0.01017 0.01446 0.00858 -0.01545 A28 A29 A30 A31 A32 1 0.00259 -0.01016 -0.00169 -0.01257 0.00483 A33 A34 A35 A36 A37 1 0.00777 -0.01257 0.00482 0.00777 -0.01169 D1 D2 D3 D4 D5 1 0.06785 -0.14403 0.05566 -0.15622 0.00001 D6 D7 D8 D9 D10 1 -0.00613 0.00615 0.00001 0.13682 0.11625 D11 D12 D13 D14 D15 1 0.12236 -0.07251 -0.09308 -0.08698 -0.06777 D16 D17 D18 D19 D20 1 -0.05558 0.14401 0.15621 -0.11623 -0.12233 D21 D22 D23 D24 D25 1 -0.13679 0.09301 0.08690 0.07244 0.00005 D26 D27 D28 D29 D30 1 0.16795 -0.16791 -0.00002 -0.14073 -0.13750 D31 D32 D33 D34 D35 1 0.02924 0.03247 -0.02921 -0.03244 0.14069 D36 D37 D38 D39 D40 1 0.13745 -0.00003 0.02376 0.01733 -0.02379 D41 D42 D43 D44 D45 1 -0.00001 -0.00644 -0.01736 0.00643 -0.00001 D46 D47 D48 D49 1 -0.04766 -0.05023 0.04765 0.05022 Angle between quadratic step and forces= 64.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012474 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.64038 0.00002 0.00000 0.00002 0.00002 2.64039 R3 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R4 5.11452 0.00000 0.00000 0.00008 0.00008 5.11460 R5 4.08602 0.00001 0.00000 0.00035 0.00035 4.08637 R6 4.53380 -0.00001 0.00000 0.00029 0.00029 4.53409 R7 2.08316 -0.00001 0.00000 -0.00002 -0.00002 2.08315 R8 2.81669 0.00000 0.00000 -0.00002 -0.00002 2.81668 R9 2.63246 0.00001 0.00000 0.00004 0.00004 2.63249 R10 4.08663 0.00000 0.00000 -0.00026 -0.00026 4.08637 R11 4.53415 -0.00001 0.00000 -0.00006 -0.00006 4.53409 R12 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 R13 2.81667 0.00000 0.00000 0.00001 0.00001 2.81668 R14 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R15 5.11484 0.00000 0.00000 -0.00024 -0.00024 5.11460 R16 2.06530 0.00001 0.00000 0.00000 0.00000 2.06530 R17 2.66164 0.00001 0.00000 0.00003 0.00003 2.66167 R18 4.83894 0.00000 0.00000 0.00023 0.00023 4.83917 R19 5.15459 0.00001 0.00000 0.00028 0.00028 5.15486 R20 2.81414 0.00000 0.00000 -0.00002 -0.00002 2.81412 R21 2.06528 0.00001 0.00000 0.00002 0.00002 2.06530 R22 4.83938 0.00000 0.00000 -0.00021 -0.00021 4.83917 R23 5.15486 0.00001 0.00000 0.00001 0.00001 5.15486 R24 2.81410 0.00000 0.00000 0.00002 0.00002 2.81412 R25 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R26 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R27 2.87797 0.00000 0.00000 0.00000 0.00000 2.87797 R28 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R29 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R30 2.66257 0.00000 0.00000 0.00001 0.00001 2.66257 R31 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R32 2.66259 0.00000 0.00000 -0.00002 -0.00002 2.66257 R33 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06325 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10717 A3 2.10011 0.00000 0.00000 0.00000 0.00000 2.10012 A4 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A5 2.09299 0.00000 0.00000 0.00001 0.00001 2.09300 A6 2.02905 0.00000 0.00000 0.00004 0.00004 2.02909 A7 2.09395 0.00000 0.00000 -0.00002 -0.00002 2.09392 A8 2.09301 0.00000 0.00000 -0.00002 -0.00002 2.09300 A9 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A10 2.06325 0.00000 0.00000 0.00000 0.00000 2.06326 A11 2.10011 0.00000 0.00000 0.00001 0.00001 2.10012 A12 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10717 A13 2.20175 0.00000 0.00000 -0.00002 -0.00002 2.20172 A14 2.10325 0.00000 0.00000 -0.00003 -0.00003 2.10323 A15 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A16 2.20179 0.00000 0.00000 -0.00007 -0.00007 2.20172 A17 1.86750 0.00000 0.00000 -0.00002 -0.00002 1.86748 A18 2.10330 0.00000 0.00000 -0.00008 -0.00008 2.10323 A19 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A20 1.87547 0.00000 0.00000 0.00001 0.00001 1.87548 A21 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A22 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A23 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A24 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90376 A25 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A26 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A27 1.87549 0.00000 0.00000 -0.00001 -0.00001 1.87548 A28 1.91888 0.00000 0.00000 0.00001 0.00001 1.91889 A29 1.90378 0.00000 0.00000 -0.00002 -0.00002 1.90376 A30 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A31 1.90273 0.00000 0.00000 0.00001 0.00001 1.90274 A32 2.35213 0.00000 0.00000 0.00001 0.00001 2.35214 A33 2.02828 0.00000 0.00000 -0.00001 -0.00001 2.02827 A34 1.90273 0.00000 0.00000 0.00001 0.00001 1.90274 A35 2.35215 0.00000 0.00000 -0.00001 -0.00001 2.35214 A36 2.02826 0.00000 0.00000 0.00000 0.00000 2.02827 A37 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 D1 -2.95364 0.00000 0.00000 0.00013 0.00013 -2.95351 D2 0.58790 0.00000 0.00000 -0.00005 -0.00005 0.58785 D3 0.01832 0.00000 0.00000 0.00013 0.00013 0.01845 D4 -2.72334 0.00000 0.00000 -0.00004 -0.00004 -2.72338 D5 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D6 2.97263 0.00000 0.00000 0.00004 0.00004 2.97267 D7 -2.97272 0.00000 0.00000 0.00005 0.00005 -2.97267 D8 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D9 -0.56227 0.00000 0.00000 0.00000 0.00000 -0.56227 D10 -2.72218 0.00000 0.00000 -0.00002 -0.00002 -2.72220 D11 1.54479 0.00000 0.00000 -0.00002 -0.00002 1.54477 D12 2.96490 0.00000 0.00000 -0.00016 -0.00016 2.96474 D13 0.80499 0.00000 0.00000 -0.00018 -0.00018 0.80481 D14 -1.21122 0.00000 0.00000 -0.00019 -0.00019 -1.21141 D15 2.95341 0.00000 0.00000 0.00010 0.00010 2.95351 D16 -0.01856 0.00000 0.00000 0.00011 0.00011 -0.01845 D17 -0.58784 0.00000 0.00000 -0.00001 -0.00001 -0.58785 D18 2.72337 0.00000 0.00000 0.00000 0.00000 2.72338 D19 2.72224 0.00000 0.00000 -0.00004 -0.00004 2.72220 D20 -1.54474 0.00000 0.00000 -0.00003 -0.00003 -1.54477 D21 0.56231 0.00000 0.00000 -0.00004 -0.00004 0.56227 D22 -0.80467 0.00000 0.00000 -0.00014 -0.00014 -0.80481 D23 1.21154 0.00000 0.00000 -0.00013 -0.00013 1.21141 D24 -2.96460 0.00000 0.00000 -0.00014 -0.00014 -2.96474 D25 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D26 2.64826 -0.00001 0.00000 -0.00012 -0.00012 2.64814 D27 -2.64849 0.00001 0.00000 0.00035 0.00035 -2.64814 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -2.68739 0.00001 0.00000 0.00017 0.00017 -2.68723 D30 0.44401 0.00001 0.00000 0.00028 0.00028 0.44429 D31 -0.00568 0.00000 0.00000 0.00007 0.00007 -0.00561 D32 3.12572 0.00000 0.00000 0.00018 0.00018 3.12590 D33 0.00566 0.00000 0.00000 -0.00005 -0.00005 0.00561 D34 -3.12575 0.00000 0.00000 -0.00015 -0.00015 -3.12590 D35 2.68761 -0.00001 0.00000 -0.00038 -0.00038 2.68723 D36 -0.44380 -0.00001 0.00000 -0.00048 -0.00048 -0.44429 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 2.16120 0.00000 0.00000 0.00004 0.00004 2.16124 D39 -2.09109 0.00000 0.00000 0.00005 0.00005 -2.09104 D40 -2.16128 0.00000 0.00000 0.00004 0.00004 -2.16124 D41 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D42 2.03084 0.00000 0.00000 0.00006 0.00006 2.03090 D43 2.09101 0.00000 0.00000 0.00004 0.00004 2.09104 D44 -2.03095 0.00000 0.00000 0.00005 0.00005 -2.03090 D45 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D46 0.00922 0.00000 0.00000 -0.00010 -0.00010 0.00912 D47 -3.12431 0.00000 0.00000 -0.00019 -0.00019 -3.12449 D48 -0.00921 0.00000 0.00000 0.00009 0.00009 -0.00912 D49 3.12432 0.00000 0.00000 0.00017 0.00017 3.12449 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000471 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-1.120928D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,7) 2.7065 -DE/DX = 0.0 ! ! R5 R(2,7) 2.1622 -DE/DX = 0.0 ! ! R6 R(2,8) 2.3992 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R8 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,4) 1.393 -DE/DX = 0.0 ! ! R10 R(3,9) 2.1626 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3994 -DE/DX = 0.0 ! ! R12 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R13 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R14 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R15 R(4,9) 2.7067 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R17 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R18 R(7,12) 2.5607 -DE/DX = 0.0 ! ! R19 R(7,16) 2.7277 -DE/DX = 0.0 ! ! R20 R(7,19) 1.4892 -DE/DX = 0.0 ! ! R21 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R22 R(9,11) 2.5609 -DE/DX = 0.0 ! ! R23 R(9,13) 2.7278 -DE/DX = 0.0 ! ! R24 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R25 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R26 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R27 R(13,16) 1.523 -DE/DX = 0.0 ! ! R28 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R29 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R30 R(19,21) 1.409 -DE/DX = 0.0 ! ! R31 R(19,23) 1.2205 -DE/DX = 0.0 ! ! R32 R(20,21) 1.409 -DE/DX = 0.0 ! ! R33 R(20,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2157 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7322 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3277 -DE/DX = 0.0 ! ! A4 A(1,2,12) 119.9722 -DE/DX = 0.0 ! ! A5 A(1,2,16) 119.9194 -DE/DX = 0.0 ! ! A6 A(12,2,16) 116.2563 -DE/DX = 0.0 ! ! A7 A(4,3,11) 119.9742 -DE/DX = 0.0 ! ! A8 A(4,3,13) 119.9208 -DE/DX = 0.0 ! ! A9 A(11,3,13) 116.2582 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.2156 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.3275 -DE/DX = 0.0 ! ! A12 A(3,4,6) 120.7327 -DE/DX = 0.0 ! ! A13 A(8,7,9) 126.1508 -DE/DX = 0.0 ! ! A14 A(8,7,19) 120.5074 -DE/DX = 0.0 ! ! A15 A(9,7,19) 106.9985 -DE/DX = 0.0 ! ! A16 A(7,9,10) 126.1535 -DE/DX = 0.0 ! ! A17 A(7,9,20) 106.9998 -DE/DX = 0.0 ! ! A18 A(10,9,20) 120.5103 -DE/DX = 0.0 ! ! A19 A(3,13,14) 110.0835 -DE/DX = 0.0 ! ! A20 A(3,13,15) 107.4565 -DE/DX = 0.0 ! ! A21 A(3,13,16) 113.5592 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.4384 -DE/DX = 0.0 ! ! A23 A(14,13,16) 109.9442 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.0785 -DE/DX = 0.0 ! ! A25 A(2,16,13) 113.5592 -DE/DX = 0.0 ! ! A26 A(2,16,17) 110.0827 -DE/DX = 0.0 ! ! A27 A(2,16,18) 107.4574 -DE/DX = 0.0 ! ! A28 A(13,16,17) 109.9438 -DE/DX = 0.0 ! ! A29 A(13,16,18) 109.0787 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.4385 -DE/DX = 0.0 ! ! A31 A(7,19,21) 109.0185 -DE/DX = 0.0 ! ! A32 A(7,19,23) 134.7672 -DE/DX = 0.0 ! ! A33 A(21,19,23) 116.212 -DE/DX = 0.0 ! ! A34 A(9,20,21) 109.0186 -DE/DX = 0.0 ! ! A35 A(9,20,22) 134.7682 -DE/DX = 0.0 ! ! A36 A(21,20,22) 116.211 -DE/DX = 0.0 ! ! A37 A(19,21,20) 107.9618 -DE/DX = 0.0 ! ! D1 D(4,1,2,12) -169.231 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 33.6839 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) 1.0495 -DE/DX = 0.0 ! ! D4 D(5,1,2,16) -156.0356 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.003 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 170.3191 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -170.3243 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.0021 -DE/DX = 0.0 ! ! D9 D(1,2,16,13) -32.2159 -DE/DX = 0.0 ! ! D10 D(1,2,16,17) -155.9697 -DE/DX = 0.0 ! ! D11 D(1,2,16,18) 88.5101 -DE/DX = 0.0 ! ! D12 D(12,2,16,13) 169.8762 -DE/DX = 0.0 ! ! D13 D(12,2,16,17) 46.1225 -DE/DX = 0.0 ! ! D14 D(12,2,16,18) -69.3978 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) 169.2181 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) -1.0632 -DE/DX = 0.0 ! ! D17 D(13,3,4,1) -33.6808 -DE/DX = 0.0 ! ! D18 D(13,3,4,6) 156.0378 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) 155.9728 -DE/DX = 0.0 ! ! D20 D(4,3,13,15) -88.5072 -DE/DX = 0.0 ! ! D21 D(4,3,13,16) 32.2179 -DE/DX = 0.0 ! ! D22 D(11,3,13,14) -46.104 -DE/DX = 0.0 ! ! D23 D(11,3,13,15) 69.416 -DE/DX = 0.0 ! ! D24 D(11,3,13,16) -169.8588 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -0.0139 -DE/DX = 0.0 ! ! D26 D(8,7,9,20) 151.7342 -DE/DX = 0.0 ! ! D27 D(19,7,9,10) -151.7473 -DE/DX = 0.0 ! ! D28 D(19,7,9,20) 0.0008 -DE/DX = 0.0 ! ! D29 D(8,7,19,21) -153.9763 -DE/DX = 0.0 ! ! D30 D(8,7,19,23) 25.4399 -DE/DX = 0.0 ! ! D31 D(9,7,19,21) -0.3255 -DE/DX = 0.0 ! ! D32 D(9,7,19,23) 179.0908 -DE/DX = 0.0 ! ! D33 D(7,9,20,21) 0.3241 -DE/DX = 0.0 ! ! D34 D(7,9,20,22) -179.0926 -DE/DX = 0.0 ! ! D35 D(10,9,20,21) 153.9887 -DE/DX = 0.0 ! ! D36 D(10,9,20,22) -25.428 -DE/DX = 0.0 ! ! D37 D(3,13,16,2) -0.0017 -DE/DX = 0.0 ! ! D38 D(3,13,16,17) 123.8277 -DE/DX = 0.0 ! ! D39 D(3,13,16,18) -119.8106 -DE/DX = 0.0 ! ! D40 D(14,13,16,2) -123.8323 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) -0.003 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) 116.3588 -DE/DX = 0.0 ! ! D43 D(15,13,16,2) 119.806 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) -116.3647 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) -0.0029 -DE/DX = 0.0 ! ! D46 D(7,19,21,20) 0.5285 -DE/DX = 0.0 ! ! D47 D(23,19,21,20) -179.0096 -DE/DX = 0.0 ! ! D48 D(9,20,21,19) -0.528 -DE/DX = 0.0 ! ! 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the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 16:26:10 2010.