Entering Link 1 = C:\G09W\l1.exe PID= 5644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\diels alder 2\endo\endo opt final.chk -------------------------------------------- # opt=(calcfc,ts) freq am1 geom=connectivity -------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- endo opt final -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.40278 0.25 0. O 0.27584 1.39442 0.463 C -0.41708 2.52731 -0.01133 C -1.58875 2.07204 -0.81185 C -1.5844 0.68364 -0.80253 H -2.07968 2.73862 -1.52286 H -2.05216 0.00856 -1.52267 O 0.05259 3.61293 0.28718 O 0.07896 -0.82823 0.30589 C -2.67969 0.67333 1.6553 C -3.1784 0.01257 0.55719 C -4.27175 0.60454 -0.26296 C -4.29302 2.12663 -0.25882 C -3.22449 2.74437 0.57297 C -2.69974 2.08956 1.66033 H -2.11897 0.1388 2.43747 H -3.02084 -1.07258 0.44023 H -4.21506 0.22581 -1.31818 H -4.2384 2.51314 -1.31144 H -3.08696 3.8316 0.45417 H -2.15149 2.63345 2.44496 H -5.28012 2.47817 0.15537 H -5.24483 0.22328 0.15776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4088 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4928 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2199 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4102 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4903 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2199 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(4,13) 2.7608 calculate D2E/DX2 analytically ! ! R10 R(4,14) 2.2462 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.7104 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.7322 calculate D2E/DX2 analytically ! ! R13 R(4,20) 2.635 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0923 calculate D2E/DX2 analytically ! ! R15 R(5,10) 2.6908 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.2 calculate D2E/DX2 analytically ! ! R17 R(5,12) 2.7421 calculate D2E/DX2 analytically ! ! R18 R(5,17) 2.5869 calculate D2E/DX2 analytically ! ! R19 R(5,18) 2.7195 calculate D2E/DX2 analytically ! ! R20 R(6,13) 2.6213 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.3881 calculate D2E/DX2 analytically ! ! R22 R(7,11) 2.3652 calculate D2E/DX2 analytically ! ! R23 R(7,12) 2.6208 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.3752 calculate D2E/DX2 analytically ! ! R25 R(10,15) 1.4164 calculate D2E/DX2 analytically ! ! R26 R(10,16) 1.1009 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.4895 calculate D2E/DX2 analytically ! ! R28 R(11,17) 1.1028 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.5222 calculate D2E/DX2 analytically ! ! R30 R(12,18) 1.1226 calculate D2E/DX2 analytically ! ! R31 R(12,23) 1.1266 calculate D2E/DX2 analytically ! ! R32 R(13,14) 1.4884 calculate D2E/DX2 analytically ! ! R33 R(13,19) 1.1227 calculate D2E/DX2 analytically ! ! R34 R(13,22) 1.1267 calculate D2E/DX2 analytically ! ! R35 R(14,15) 1.3735 calculate D2E/DX2 analytically ! ! R36 R(14,20) 1.1023 calculate D2E/DX2 analytically ! ! R37 R(15,21) 1.1009 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.7847 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.4471 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.7605 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.7812 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 108.7586 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 116.3233 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.9089 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 107.4221 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 121.1363 calculate D2E/DX2 analytically ! ! A10 A(3,4,13) 131.0318 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 98.623 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 80.2321 calculate D2E/DX2 analytically ! ! A13 A(3,4,19) 144.2297 calculate D2E/DX2 analytically ! ! A14 A(3,4,20) 89.1372 calculate D2E/DX2 analytically ! ! A15 A(5,4,6) 128.0682 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 91.2319 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 107.3046 calculate D2E/DX2 analytically ! ! A18 A(5,4,15) 90.0929 calculate D2E/DX2 analytically ! ! A19 A(5,4,19) 99.5385 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 131.7813 calculate D2E/DX2 analytically ! ! A21 A(6,4,15) 113.9491 calculate D2E/DX2 analytically ! ! A22 A(6,4,19) 49.1535 calculate D2E/DX2 analytically ! ! A23 A(6,4,20) 69.4741 calculate D2E/DX2 analytically ! ! A24 A(13,4,15) 54.2432 calculate D2E/DX2 analytically ! ! A25 A(13,4,20) 48.2119 calculate D2E/DX2 analytically ! ! A26 A(14,4,19) 50.0723 calculate D2E/DX2 analytically ! ! A27 A(15,4,19) 76.5982 calculate D2E/DX2 analytically ! ! A28 A(15,4,20) 47.4994 calculate D2E/DX2 analytically ! ! A29 A(19,4,20) 55.1558 calculate D2E/DX2 analytically ! ! A30 A(1,5,4) 107.2526 calculate D2E/DX2 analytically ! ! A31 A(1,5,7) 120.9227 calculate D2E/DX2 analytically ! ! A32 A(1,5,10) 80.214 calculate D2E/DX2 analytically ! ! A33 A(1,5,11) 98.7802 calculate D2E/DX2 analytically ! ! A34 A(1,5,12) 131.4215 calculate D2E/DX2 analytically ! ! A35 A(1,5,17) 89.0863 calculate D2E/DX2 analytically ! ! A36 A(1,5,18) 144.9581 calculate D2E/DX2 analytically ! ! A37 A(4,5,7) 127.7516 calculate D2E/DX2 analytically ! ! A38 A(4,5,10) 90.498 calculate D2E/DX2 analytically ! ! A39 A(4,5,11) 107.8726 calculate D2E/DX2 analytically ! ! A40 A(4,5,12) 91.5524 calculate D2E/DX2 analytically ! ! A41 A(4,5,17) 132.8712 calculate D2E/DX2 analytically ! ! A42 A(4,5,18) 99.4412 calculate D2E/DX2 analytically ! ! A43 A(7,5,10) 115.1833 calculate D2E/DX2 analytically ! ! A44 A(7,5,17) 70.0844 calculate D2E/DX2 analytically ! ! A45 A(7,5,18) 49.9626 calculate D2E/DX2 analytically ! ! A46 A(10,5,12) 54.6372 calculate D2E/DX2 analytically ! ! A47 A(10,5,17) 48.1317 calculate D2E/DX2 analytically ! ! A48 A(10,5,18) 77.2207 calculate D2E/DX2 analytically ! ! A49 A(11,5,18) 50.5777 calculate D2E/DX2 analytically ! ! A50 A(12,5,17) 48.8302 calculate D2E/DX2 analytically ! ! A51 A(17,5,18) 55.9215 calculate D2E/DX2 analytically ! ! A52 A(5,10,15) 90.2965 calculate D2E/DX2 analytically ! ! A53 A(5,10,16) 116.328 calculate D2E/DX2 analytically ! ! A54 A(11,10,15) 118.5635 calculate D2E/DX2 analytically ! ! A55 A(11,10,16) 121.2491 calculate D2E/DX2 analytically ! ! A56 A(15,10,16) 119.3527 calculate D2E/DX2 analytically ! ! A57 A(7,11,10) 122.0263 calculate D2E/DX2 analytically ! ! A58 A(7,11,17) 80.6206 calculate D2E/DX2 analytically ! ! A59 A(10,11,12) 120.9931 calculate D2E/DX2 analytically ! ! A60 A(10,11,17) 120.3773 calculate D2E/DX2 analytically ! ! A61 A(12,11,17) 115.9491 calculate D2E/DX2 analytically ! ! A62 A(5,12,13) 89.1626 calculate D2E/DX2 analytically ! ! A63 A(5,12,23) 158.3904 calculate D2E/DX2 analytically ! ! A64 A(7,12,13) 103.9173 calculate D2E/DX2 analytically ! ! A65 A(7,12,18) 55.1583 calculate D2E/DX2 analytically ! ! A66 A(7,12,23) 146.5155 calculate D2E/DX2 analytically ! ! A67 A(11,12,13) 113.9637 calculate D2E/DX2 analytically ! ! A68 A(11,12,18) 110.2703 calculate D2E/DX2 analytically ! ! A69 A(11,12,23) 107.0914 calculate D2E/DX2 analytically ! ! A70 A(13,12,18) 109.9141 calculate D2E/DX2 analytically ! ! A71 A(13,12,23) 108.9835 calculate D2E/DX2 analytically ! ! A72 A(18,12,23) 106.2885 calculate D2E/DX2 analytically ! ! A73 A(4,13,12) 88.0515 calculate D2E/DX2 analytically ! ! A74 A(4,13,22) 159.7114 calculate D2E/DX2 analytically ! ! A75 A(6,13,12) 102.7288 calculate D2E/DX2 analytically ! ! A76 A(6,13,19) 54.9993 calculate D2E/DX2 analytically ! ! A77 A(6,13,22) 147.5821 calculate D2E/DX2 analytically ! ! A78 A(12,13,14) 113.9846 calculate D2E/DX2 analytically ! ! A79 A(12,13,19) 109.9386 calculate D2E/DX2 analytically ! ! A80 A(12,13,22) 108.9783 calculate D2E/DX2 analytically ! ! A81 A(14,13,19) 110.2539 calculate D2E/DX2 analytically ! ! A82 A(14,13,22) 107.0987 calculate D2E/DX2 analytically ! ! A83 A(19,13,22) 106.2527 calculate D2E/DX2 analytically ! ! A84 A(6,14,15) 120.6955 calculate D2E/DX2 analytically ! ! A85 A(6,14,20) 81.2557 calculate D2E/DX2 analytically ! ! A86 A(13,14,15) 121.2556 calculate D2E/DX2 analytically ! ! A87 A(13,14,20) 116.0213 calculate D2E/DX2 analytically ! ! A88 A(15,14,20) 120.5225 calculate D2E/DX2 analytically ! ! A89 A(4,15,10) 89.1116 calculate D2E/DX2 analytically ! ! A90 A(4,15,21) 116.6879 calculate D2E/DX2 analytically ! ! A91 A(10,15,14) 118.6391 calculate D2E/DX2 analytically ! ! A92 A(10,15,21) 119.3052 calculate D2E/DX2 analytically ! ! A93 A(14,15,21) 121.2623 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.1783 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 178.9566 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.3024 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 159.2634 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,10) -87.1569 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) -111.6068 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,12) -107.8672 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,17) -134.7331 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,18) -137.598 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,4) -178.6067 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,7) -19.6457 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,10) 93.934 calculate D2E/DX2 analytically ! ! D13 D(9,1,5,11) 69.4841 calculate D2E/DX2 analytically ! ! D14 D(9,1,5,12) 73.2237 calculate D2E/DX2 analytically ! ! D15 D(9,1,5,17) 46.3579 calculate D2E/DX2 analytically ! ! D16 D(9,1,5,18) 43.4929 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -0.0024 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,8) -179.0601 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.1942 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -160.6418 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 107.8299 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) 111.4729 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 87.1964 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,19) 137.3072 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,20) 134.1163 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,5) 179.0017 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,6) 18.1656 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,13) -73.3627 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,14) -69.7197 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,15) -93.9961 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,19) -43.8854 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,20) -47.0763 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,1) -0.294 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,7) -157.3699 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,10) 79.6109 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 105.2563 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 134.2482 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,17) 105.1035 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,18) 156.7376 calculate D2E/DX2 analytically ! ! D40 D(6,4,5,1) 158.7959 calculate D2E/DX2 analytically ! ! D41 D(6,4,5,7) 1.72 calculate D2E/DX2 analytically ! ! D42 D(6,4,5,10) -121.2992 calculate D2E/DX2 analytically ! ! D43 D(6,4,5,11) -95.6538 calculate D2E/DX2 analytically ! ! D44 D(6,4,5,12) -66.6619 calculate D2E/DX2 analytically ! ! D45 D(6,4,5,17) -95.8066 calculate D2E/DX2 analytically ! ! D46 D(6,4,5,18) -44.1726 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,1) -134.3171 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,7) 68.607 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,10) -54.4123 calculate D2E/DX2 analytically ! ! D50 D(13,4,5,11) -28.7669 calculate D2E/DX2 analytically ! ! D51 D(13,4,5,12) 0.225 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,17) -28.9197 calculate D2E/DX2 analytically ! ! D53 D(13,4,5,18) 22.7144 calculate D2E/DX2 analytically ! ! D54 D(14,4,5,1) -105.5039 calculate D2E/DX2 analytically ! ! D55 D(14,4,5,7) 97.4202 calculate D2E/DX2 analytically ! ! D56 D(14,4,5,10) -25.5991 calculate D2E/DX2 analytically ! ! D57 D(14,4,5,11) 0.0464 calculate D2E/DX2 analytically ! ! D58 D(14,4,5,12) 29.0382 calculate D2E/DX2 analytically ! ! D59 D(14,4,5,17) -0.1064 calculate D2E/DX2 analytically ! ! D60 D(14,4,5,18) 51.5276 calculate D2E/DX2 analytically ! ! D61 D(15,4,5,1) -80.081 calculate D2E/DX2 analytically ! ! D62 D(15,4,5,7) 122.8431 calculate D2E/DX2 analytically ! ! D63 D(15,4,5,10) -0.1762 calculate D2E/DX2 analytically ! ! D64 D(15,4,5,11) 25.4692 calculate D2E/DX2 analytically ! ! D65 D(15,4,5,12) 54.4611 calculate D2E/DX2 analytically ! ! D66 D(15,4,5,17) 25.3164 calculate D2E/DX2 analytically ! ! D67 D(15,4,5,18) 76.9505 calculate D2E/DX2 analytically ! ! D68 D(19,4,5,1) -156.5039 calculate D2E/DX2 analytically ! ! D69 D(19,4,5,7) 46.4202 calculate D2E/DX2 analytically ! ! D70 D(19,4,5,10) -76.599 calculate D2E/DX2 analytically ! ! D71 D(19,4,5,11) -50.9536 calculate D2E/DX2 analytically ! ! D72 D(19,4,5,12) -21.9617 calculate D2E/DX2 analytically ! ! D73 D(19,4,5,17) -51.1064 calculate D2E/DX2 analytically ! ! D74 D(19,4,5,18) 0.5276 calculate D2E/DX2 analytically ! ! D75 D(20,4,5,1) -105.3181 calculate D2E/DX2 analytically ! ! D76 D(20,4,5,7) 97.606 calculate D2E/DX2 analytically ! ! D77 D(20,4,5,10) -25.4132 calculate D2E/DX2 analytically ! ! D78 D(20,4,5,11) 0.2322 calculate D2E/DX2 analytically ! ! D79 D(20,4,5,12) 29.2241 calculate D2E/DX2 analytically ! ! D80 D(20,4,5,17) 0.0794 calculate D2E/DX2 analytically ! ! D81 D(20,4,5,18) 51.7135 calculate D2E/DX2 analytically ! ! D82 D(3,4,13,12) -114.97 calculate D2E/DX2 analytically ! ! D83 D(3,4,13,22) 32.8518 calculate D2E/DX2 analytically ! ! D84 D(5,4,13,12) -0.4054 calculate D2E/DX2 analytically ! ! D85 D(5,4,13,22) 147.4164 calculate D2E/DX2 analytically ! ! D86 D(15,4,13,12) -89.6327 calculate D2E/DX2 analytically ! ! D87 D(15,4,13,22) 58.1891 calculate D2E/DX2 analytically ! ! D88 D(20,4,13,12) -151.403 calculate D2E/DX2 analytically ! ! D89 D(20,4,13,22) -3.5812 calculate D2E/DX2 analytically ! ! D90 D(3,4,15,10) -107.3352 calculate D2E/DX2 analytically ! ! D91 D(3,4,15,21) 15.3548 calculate D2E/DX2 analytically ! ! D92 D(5,4,15,10) 0.3347 calculate D2E/DX2 analytically ! ! D93 D(5,4,15,21) 123.0248 calculate D2E/DX2 analytically ! ! D94 D(6,4,15,10) 132.8205 calculate D2E/DX2 analytically ! ! D95 D(6,4,15,21) -104.4895 calculate D2E/DX2 analytically ! ! D96 D(13,4,15,10) 91.7859 calculate D2E/DX2 analytically ! ! D97 D(13,4,15,21) -145.524 calculate D2E/DX2 analytically ! ! D98 D(19,4,15,10) 100.1204 calculate D2E/DX2 analytically ! ! D99 D(19,4,15,21) -137.1895 calculate D2E/DX2 analytically ! ! D100 D(20,4,15,10) 154.7888 calculate D2E/DX2 analytically ! ! D101 D(20,4,15,21) -82.5212 calculate D2E/DX2 analytically ! ! D102 D(1,5,10,15) 107.7632 calculate D2E/DX2 analytically ! ! D103 D(1,5,10,16) -15.5684 calculate D2E/DX2 analytically ! ! D104 D(4,5,10,15) 0.3371 calculate D2E/DX2 analytically ! ! D105 D(4,5,10,16) -122.9945 calculate D2E/DX2 analytically ! ! D106 D(7,5,10,15) -132.5579 calculate D2E/DX2 analytically ! ! D107 D(7,5,10,16) 104.1105 calculate D2E/DX2 analytically ! ! D108 D(12,5,10,15) -91.2131 calculate D2E/DX2 analytically ! ! D109 D(12,5,10,16) 145.4553 calculate D2E/DX2 analytically ! ! D110 D(17,5,10,15) -154.6023 calculate D2E/DX2 analytically ! ! D111 D(17,5,10,16) 82.0661 calculate D2E/DX2 analytically ! ! D112 D(18,5,10,15) -99.2319 calculate D2E/DX2 analytically ! ! D113 D(18,5,10,16) 137.4365 calculate D2E/DX2 analytically ! ! D114 D(1,5,12,13) 114.3997 calculate D2E/DX2 analytically ! ! D115 D(1,5,12,23) -33.4313 calculate D2E/DX2 analytically ! ! D116 D(4,5,12,13) -0.4081 calculate D2E/DX2 analytically ! ! D117 D(4,5,12,23) -148.239 calculate D2E/DX2 analytically ! ! D118 D(10,5,12,13) 89.1008 calculate D2E/DX2 analytically ! ! D119 D(10,5,12,23) -58.7301 calculate D2E/DX2 analytically ! ! D120 D(17,5,12,13) 151.2875 calculate D2E/DX2 analytically ! ! D121 D(17,5,12,23) 3.4565 calculate D2E/DX2 analytically ! ! D122 D(4,6,13,14) 58.6868 calculate D2E/DX2 analytically ! ! D123 D(5,7,11,12) 114.5408 calculate D2E/DX2 analytically ! ! D124 D(15,10,11,7) 71.0348 calculate D2E/DX2 analytically ! ! D125 D(15,10,11,12) -29.9979 calculate D2E/DX2 analytically ! ! D126 D(15,10,11,17) 169.3045 calculate D2E/DX2 analytically ! ! D127 D(16,10,11,7) -98.4352 calculate D2E/DX2 analytically ! ! D128 D(16,10,11,12) 160.5321 calculate D2E/DX2 analytically ! ! D129 D(16,10,11,17) -0.1655 calculate D2E/DX2 analytically ! ! D130 D(5,10,15,4) -0.1727 calculate D2E/DX2 analytically ! ! D131 D(5,10,15,14) 49.3349 calculate D2E/DX2 analytically ! ! D132 D(5,10,15,21) -120.5971 calculate D2E/DX2 analytically ! ! D133 D(11,10,15,4) -49.0661 calculate D2E/DX2 analytically ! ! D134 D(11,10,15,14) 0.4415 calculate D2E/DX2 analytically ! ! D135 D(11,10,15,21) -169.4906 calculate D2E/DX2 analytically ! ! D136 D(16,10,15,4) 120.6078 calculate D2E/DX2 analytically ! ! D137 D(16,10,15,14) 170.1155 calculate D2E/DX2 analytically ! ! D138 D(16,10,15,21) 0.1834 calculate D2E/DX2 analytically ! ! D139 D(10,11,12,13) 28.7641 calculate D2E/DX2 analytically ! ! D140 D(10,11,12,18) 152.9237 calculate D2E/DX2 analytically ! ! D141 D(10,11,12,23) -91.8393 calculate D2E/DX2 analytically ! ! D142 D(17,11,12,13) -169.7264 calculate D2E/DX2 analytically ! ! D143 D(17,11,12,18) -45.5668 calculate D2E/DX2 analytically ! ! D144 D(17,11,12,23) 69.6702 calculate D2E/DX2 analytically ! ! D145 D(5,12,13,4) 0.2053 calculate D2E/DX2 analytically ! ! D146 D(5,12,13,6) 18.317 calculate D2E/DX2 analytically ! ! D147 D(5,12,13,14) -48.9755 calculate D2E/DX2 analytically ! ! D148 D(5,12,13,19) 75.3886 calculate D2E/DX2 analytically ! ! D149 D(5,12,13,22) -168.5338 calculate D2E/DX2 analytically ! ! D150 D(7,12,13,4) -18.0813 calculate D2E/DX2 analytically ! ! D151 D(7,12,13,6) 0.0304 calculate D2E/DX2 analytically ! ! D152 D(7,12,13,14) -67.2621 calculate D2E/DX2 analytically ! ! D153 D(7,12,13,19) 57.102 calculate D2E/DX2 analytically ! ! D154 D(7,12,13,22) 173.1796 calculate D2E/DX2 analytically ! ! D155 D(11,12,13,4) 48.6986 calculate D2E/DX2 analytically ! ! D156 D(11,12,13,6) 66.8103 calculate D2E/DX2 analytically ! ! D157 D(11,12,13,14) -0.4822 calculate D2E/DX2 analytically ! ! D158 D(11,12,13,19) 123.8819 calculate D2E/DX2 analytically ! ! D159 D(11,12,13,22) -120.0405 calculate D2E/DX2 analytically ! ! D160 D(18,12,13,4) -75.6524 calculate D2E/DX2 analytically ! ! D161 D(18,12,13,6) -57.5406 calculate D2E/DX2 analytically ! ! D162 D(18,12,13,14) -124.8332 calculate D2E/DX2 analytically ! ! D163 D(18,12,13,19) -0.469 calculate D2E/DX2 analytically ! ! D164 D(18,12,13,22) 115.6085 calculate D2E/DX2 analytically ! ! D165 D(23,12,13,4) 168.2377 calculate D2E/DX2 analytically ! ! D166 D(23,12,13,6) -173.6505 calculate D2E/DX2 analytically ! ! D167 D(23,12,13,14) 119.057 calculate D2E/DX2 analytically ! ! D168 D(23,12,13,19) -116.5789 calculate D2E/DX2 analytically ! ! D169 D(23,12,13,22) -0.5013 calculate D2E/DX2 analytically ! ! D170 D(12,13,14,15) -27.8167 calculate D2E/DX2 analytically ! ! D171 D(12,13,14,20) 168.9616 calculate D2E/DX2 analytically ! ! D172 D(19,13,14,15) -152.0116 calculate D2E/DX2 analytically ! ! D173 D(19,13,14,20) 44.7667 calculate D2E/DX2 analytically ! ! D174 D(22,13,14,15) 92.7981 calculate D2E/DX2 analytically ! ! D175 D(22,13,14,20) -70.4236 calculate D2E/DX2 analytically ! ! D176 D(6,14,15,10) -70.0922 calculate D2E/DX2 analytically ! ! D177 D(6,14,15,21) 99.6348 calculate D2E/DX2 analytically ! ! D178 D(13,14,15,10) 29.1098 calculate D2E/DX2 analytically ! ! D179 D(13,14,15,21) -161.1632 calculate D2E/DX2 analytically ! ! D180 D(20,14,15,10) -168.416 calculate D2E/DX2 analytically ! ! D181 D(20,14,15,21) 1.311 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402778 0.250000 0.000000 2 8 0 0.275835 1.394418 0.463001 3 6 0 -0.417076 2.527309 -0.011333 4 6 0 -1.588752 2.072042 -0.811853 5 6 0 -1.584396 0.683641 -0.802526 6 1 0 -2.079684 2.738619 -1.522857 7 1 0 -2.052158 0.008560 -1.522674 8 8 0 0.052591 3.612925 0.287183 9 8 0 0.078964 -0.828227 0.305885 10 6 0 -2.679687 0.673326 1.655295 11 6 0 -3.178399 0.012574 0.557188 12 6 0 -4.271749 0.604543 -0.262963 13 6 0 -4.293018 2.126630 -0.258824 14 6 0 -3.224495 2.744367 0.572974 15 6 0 -2.699737 2.089560 1.660327 16 1 0 -2.118966 0.138797 2.437467 17 1 0 -3.020842 -1.072580 0.440225 18 1 0 -4.215065 0.225811 -1.318179 19 1 0 -4.238402 2.513137 -1.311439 20 1 0 -3.086959 3.831599 0.454168 21 1 0 -2.151491 2.633453 2.444958 22 1 0 -5.280123 2.478169 0.155366 23 1 0 -5.244831 0.223282 0.157755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408751 0.000000 3 C 2.277382 1.410163 0.000000 4 C 2.320663 2.358201 1.490277 0.000000 5 C 1.492754 2.359496 2.321149 1.388439 0.000000 6 H 3.365164 3.361395 2.256905 1.091268 2.233186 7 H 2.257716 3.359026 3.361806 2.231136 1.092314 8 O 3.405745 2.236632 1.219943 2.505236 3.528158 9 O 1.219924 2.236872 3.406803 3.527347 2.506210 10 C 2.846668 3.267514 3.366647 3.038645 2.690846 11 C 2.840933 3.721572 3.777832 2.939840 2.200000 12 C 3.894071 4.672413 4.314957 3.106977 2.742125 13 C 4.326973 4.683117 3.904449 2.760774 3.116803 14 C 3.809495 3.753234 2.875783 2.246202 2.971282 15 C 3.378859 3.281896 2.862973 2.710400 3.047333 16 H 2.983105 3.348159 3.820738 3.817937 3.328690 17 H 2.966020 4.117606 4.465725 3.675218 2.586913 18 H 4.033821 4.970556 4.629196 3.249993 2.719545 19 H 4.642593 4.977801 4.036460 2.732178 3.263403 20 H 4.498772 4.153109 3.007680 2.635047 3.707643 21 H 3.836231 3.369759 3.008792 3.352413 3.830080 22 H 5.364454 5.669023 4.866151 3.837535 4.218564 23 H 4.844696 5.651769 5.352042 4.210103 3.812198 6 7 8 9 10 6 H 0.000000 7 H 2.730198 0.000000 8 O 2.930401 4.549395 0.000000 9 O 4.552631 2.930106 4.441270 0.000000 10 C 3.837459 3.306840 4.240084 3.418439 0.000000 11 C 3.600706 2.365219 4.845072 3.373502 1.375189 12 C 3.308589 2.620811 5.296503 4.615747 2.493814 13 C 2.621289 3.332415 4.625096 5.307005 2.894612 14 C 2.388123 3.640159 3.402258 4.873152 2.399468 15 C 3.307326 3.857644 3.432415 4.250785 1.416385 16 H 4.737593 3.962845 4.626980 3.210868 1.100873 17 H 4.389158 2.441349 5.605655 3.112323 2.154291 18 H 3.303929 2.183388 5.680019 4.710336 3.376271 19 H 2.180735 3.331244 4.709326 5.693865 3.823089 20 H 2.473426 4.426550 3.151583 5.635515 3.403420 21 H 3.969858 4.758365 3.236253 4.640452 2.178223 22 H 3.623131 4.397106 5.453704 6.298787 3.502786 23 H 4.378302 3.614292 6.290398 5.428665 3.004185 11 12 13 14 15 11 C 0.000000 12 C 1.489459 0.000000 13 C 2.525368 1.522241 0.000000 14 C 2.732227 2.524753 1.488364 0.000000 15 C 2.399980 2.894053 2.494606 1.373492 0.000000 16 H 2.161893 3.484784 3.993491 3.389325 2.178696 17 H 1.102753 2.207257 3.513125 3.824681 3.404539 18 H 2.153404 1.122556 2.177481 3.301638 3.826392 19 H 3.296694 2.177876 1.122662 2.152321 3.373174 20 H 3.821508 3.511680 2.206775 1.102318 2.153941 21 H 3.389281 3.993095 3.486179 2.160547 1.100926 22 H 3.264638 2.168477 1.126725 2.114442 3.012361 23 H 2.115203 1.126611 2.168460 3.257305 3.495457 16 17 18 19 20 16 H 0.000000 17 H 2.503955 0.000000 18 H 4.301869 2.490777 0.000000 19 H 4.917702 4.172307 2.287455 0.000000 20 H 4.302008 4.904644 4.173194 2.486269 0.000000 21 H 2.494879 4.302256 4.921004 4.298859 2.504775 22 H 4.546819 4.218212 2.894616 1.799423 2.594422 23 H 3.869788 2.589435 1.799668 2.900839 4.214763 21 22 23 21 H 0.000000 22 H 3.880036 0.000000 23 H 4.539711 2.255164 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472434 -1.131444 -0.240990 2 8 0 2.151047 0.012974 0.222011 3 6 0 1.458136 1.145865 -0.252323 4 6 0 0.286460 0.690598 -1.052843 5 6 0 0.290816 -0.697803 -1.043516 6 1 0 -0.204472 1.357175 -1.763847 7 1 0 -0.176946 -1.372884 -1.763664 8 8 0 1.927803 2.231481 0.046193 9 8 0 1.954176 -2.209671 0.064895 10 6 0 -0.804475 -0.708118 1.414305 11 6 0 -1.303187 -1.368870 0.316198 12 6 0 -2.396537 -0.776901 -0.503953 13 6 0 -2.417806 0.745186 -0.499814 14 6 0 -1.349283 1.362923 0.331984 15 6 0 -0.824525 0.708116 1.419337 16 1 0 -0.243754 -1.242647 2.196477 17 1 0 -1.145630 -2.454024 0.199235 18 1 0 -2.339853 -1.155633 -1.559169 19 1 0 -2.363190 1.131693 -1.552429 20 1 0 -1.211747 2.450155 0.213178 21 1 0 -0.276279 1.252009 2.203968 22 1 0 -3.404911 1.096725 -0.085624 23 1 0 -3.369619 -1.158162 -0.083235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581682 0.8597431 0.6505332 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7791022873 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.534789709815E-01 A.U. after 17 cycles Convg = 0.2809D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.97D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.46D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.02D-04 Max=6.64D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.79D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.34D-05 Max=3.29D-04 LinEq1: Iter= 5 NonCon= 39 RMS=4.72D-06 Max=5.90D-05 LinEq1: Iter= 6 NonCon= 5 RMS=1.01D-06 Max=1.59D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.02D-07 Max=2.71D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55588 -1.45786 -1.44428 -1.37020 -1.23725 Alpha occ. eigenvalues -- -1.19027 -1.18610 -0.97102 -0.89670 -0.86548 Alpha occ. eigenvalues -- -0.83370 -0.81562 -0.68267 -0.66123 -0.64571 Alpha occ. eigenvalues -- -0.64472 -0.63076 -0.59995 -0.58999 -0.57232 Alpha occ. eigenvalues -- -0.55407 -0.54907 -0.54427 -0.53104 -0.52138 Alpha occ. eigenvalues -- -0.47742 -0.47214 -0.45758 -0.45472 -0.44426 Alpha occ. eigenvalues -- -0.43202 -0.42559 -0.37351 -0.34355 Alpha virt. eigenvalues -- -0.03801 -0.01797 0.03178 0.05330 0.06590 Alpha virt. eigenvalues -- 0.06711 0.08871 0.10285 0.11535 0.11722 Alpha virt. eigenvalues -- 0.11875 0.13032 0.13724 0.13830 0.14060 Alpha virt. eigenvalues -- 0.14337 0.14626 0.15062 0.15377 0.15489 Alpha virt. eigenvalues -- 0.16174 0.16469 0.17953 0.18562 0.19452 Alpha virt. eigenvalues -- 0.19512 0.22630 0.22955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.679159 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258010 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677444 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201656 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.187174 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.820610 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821055 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.260243 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.260040 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.147889 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.109755 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137252 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.137954 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.105260 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151424 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848175 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861814 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912473 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.912034 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861661 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.848237 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900122 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900560 Mulliken atomic charges: 1 1 C 0.320841 2 O -0.258010 3 C 0.322556 4 C -0.201656 5 C -0.187174 6 H 0.179390 7 H 0.178945 8 O -0.260243 9 O -0.260040 10 C -0.147889 11 C -0.109755 12 C -0.137252 13 C -0.137954 14 C -0.105260 15 C -0.151424 16 H 0.151825 17 H 0.138186 18 H 0.087527 19 H 0.087966 20 H 0.138339 21 H 0.151763 22 H 0.099878 23 H 0.099440 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.320841 2 O -0.258010 3 C 0.322556 4 C -0.022266 5 C -0.008229 8 O -0.260243 9 O -0.260040 10 C 0.003935 11 C 0.028431 12 C 0.049716 13 C 0.049890 14 C 0.033080 15 C 0.000339 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.320841 2 O -0.258010 3 C 0.322556 4 C -0.201656 5 C -0.187174 6 H 0.179390 7 H 0.178945 8 O -0.260243 9 O -0.260040 10 C -0.147889 11 C -0.109755 12 C -0.137252 13 C -0.137954 14 C -0.105260 15 C -0.151424 16 H 0.151825 17 H 0.138186 18 H 0.087527 19 H 0.087966 20 H 0.138339 21 H 0.151763 22 H 0.099878 23 H 0.099440 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.320841 2 O -0.258010 3 C 0.322556 4 C -0.022266 5 C -0.008229 6 H 0.000000 7 H 0.000000 8 O -0.260243 9 O -0.260040 10 C 0.003935 11 C 0.028431 12 C 0.049716 13 C 0.049890 14 C 0.033080 15 C 0.000339 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5388 Y= -0.0584 Z= -2.0943 Tot= 5.9218 N-N= 4.687791022873D+02 E-N=-8.396730347248D+02 KE=-4.712739917346D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.801 -0.336 116.957 6.859 -0.434 69.379 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009156 -0.000019615 -0.000002912 2 8 -0.000018859 -0.000006000 0.000002227 3 6 0.000000207 0.000027119 -0.000036788 4 6 0.009696265 -0.004017747 -0.008170291 5 6 0.012365819 0.005223925 -0.010519750 6 1 0.000010674 0.000025330 -0.000021784 7 1 0.000019732 -0.000020574 -0.000023050 8 8 -0.000009870 -0.000019352 0.000012120 9 8 -0.000003956 0.000017322 0.000001367 10 6 0.000006483 0.000017566 -0.000031072 11 6 -0.012336842 -0.005193634 0.010562999 12 6 -0.000018719 0.000001265 -0.000029001 13 6 -0.000024120 0.000004657 -0.000027179 14 6 -0.009690899 0.003979780 0.008229224 15 6 0.000009242 -0.000017187 -0.000029113 16 1 -0.000006438 0.000008837 -0.000001958 17 1 -0.000000192 -0.000005243 0.000003244 18 1 0.000000636 0.000010798 0.000030346 19 1 0.000020812 -0.000016265 0.000040535 20 1 -0.000001644 0.000004764 0.000002375 21 1 -0.000007995 -0.000009423 -0.000001249 22 1 -0.000000795 -0.000001089 0.000002853 23 1 -0.000000388 0.000004767 0.000006856 ------------------------------------------------------------------- Cartesian Forces: Max 0.012365819 RMS 0.003683134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004581010 RMS 0.000638266 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01110 0.00027 0.00142 0.00246 0.00320 Eigenvalues --- 0.00420 0.00551 0.00570 0.00726 0.00758 Eigenvalues --- 0.00896 0.00926 0.01005 0.01167 0.01239 Eigenvalues --- 0.01282 0.01500 0.01578 0.01618 0.01733 Eigenvalues --- 0.01814 0.02138 0.02233 0.02341 0.02392 Eigenvalues --- 0.03056 0.03125 0.04164 0.04442 0.04710 Eigenvalues --- 0.04828 0.05368 0.06476 0.06503 0.08622 Eigenvalues --- 0.08906 0.09041 0.12979 0.13254 0.18851 Eigenvalues --- 0.19114 0.22323 0.22514 0.25136 0.26336 Eigenvalues --- 0.26687 0.28327 0.28684 0.30748 0.32983 Eigenvalues --- 0.33278 0.33869 0.34360 0.35153 0.35711 Eigenvalues --- 0.36924 0.38103 0.42180 0.42714 0.51662 Eigenvalues --- 0.65021 1.17620 1.18267 Eigenvectors required to have negative eigenvalues: R16 R10 R18 R13 R17 1 -0.33268 -0.31178 -0.23643 -0.22974 -0.15653 R9 D125 D34 D139 D178 1 -0.15019 -0.13368 0.12868 0.12814 0.12796 RFO step: Lambda0=5.731716639D-03 Lambda=-1.82916844D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.01570730 RMS(Int)= 0.00061444 Iteration 2 RMS(Cart)= 0.00037771 RMS(Int)= 0.00039012 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00039012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66215 -0.00020 0.00000 -0.00041 -0.00076 2.66140 R2 2.82090 0.00005 0.00000 -0.00331 -0.00319 2.81770 R3 2.30532 -0.00002 0.00000 0.00088 0.00088 2.30620 R4 2.66482 -0.00019 0.00000 -0.00103 -0.00137 2.66345 R5 2.81622 0.00005 0.00000 -0.00272 -0.00259 2.81363 R6 2.30536 -0.00002 0.00000 0.00093 0.00093 2.30629 R7 2.62377 -0.00093 0.00000 0.02431 0.02414 2.64791 R8 2.06220 -0.00069 0.00000 0.00084 0.00160 2.06380 R9 5.21711 0.00152 0.00000 -0.06277 -0.06312 5.15398 R10 4.24471 0.00366 0.00000 -0.11452 -0.11505 4.12966 R11 5.12191 0.00247 0.00000 0.00381 0.00400 5.12591 R12 5.16307 0.00043 0.00000 -0.03253 -0.03275 5.13032 R13 4.97952 0.00204 0.00000 -0.11536 -0.11563 4.86389 R14 2.06417 -0.00086 0.00000 0.00040 0.00110 2.06527 R15 5.08496 0.00280 0.00000 0.01518 0.01530 5.10027 R16 4.15740 0.00458 0.00000 -0.08139 -0.08181 4.07558 R17 5.18187 0.00174 0.00000 -0.04795 -0.04824 5.13362 R18 4.88856 0.00271 0.00000 -0.07084 -0.07111 4.81745 R19 5.13920 0.00060 0.00000 -0.01953 -0.01979 5.11941 R20 4.95352 0.00073 0.00000 0.04893 0.04969 5.00321 R21 4.51290 0.00214 0.00000 0.02580 0.02573 4.53863 R22 4.46962 0.00264 0.00000 0.04394 0.04380 4.51342 R23 4.95262 0.00084 0.00000 0.05682 0.05744 5.01006 R24 2.59873 -0.00017 0.00000 0.02238 0.02270 2.62143 R25 2.67658 0.00063 0.00000 -0.02457 -0.02404 2.65254 R26 2.08035 -0.00001 0.00000 -0.00033 -0.00033 2.08002 R27 2.81467 -0.00052 0.00000 0.00177 0.00170 2.81637 R28 2.08390 -0.00095 0.00000 -0.00094 -0.00082 2.08308 R29 2.87662 0.00049 0.00000 0.00174 0.00180 2.87842 R30 2.12132 0.00021 0.00000 -0.00039 -0.00045 2.12088 R31 2.12899 0.00000 0.00000 -0.00062 -0.00062 2.12837 R32 2.81260 -0.00037 0.00000 0.00223 0.00213 2.81473 R33 2.12152 0.00012 0.00000 -0.00051 -0.00067 2.12085 R34 2.12920 0.00000 0.00000 -0.00062 -0.00062 2.12858 R35 2.59552 -0.00012 0.00000 0.02281 0.02333 2.61885 R36 2.08308 -0.00071 0.00000 -0.00068 -0.00060 2.08248 R37 2.08045 -0.00001 0.00000 -0.00030 -0.00030 2.08015 A1 1.89865 0.00008 0.00000 0.00298 0.00324 1.90189 A2 2.03239 -0.00004 0.00000 -0.00225 -0.00239 2.03000 A3 2.35201 -0.00003 0.00000 -0.00064 -0.00078 2.35123 A4 1.88114 -0.00023 0.00000 0.00180 0.00154 1.88268 A5 1.89819 0.00007 0.00000 0.00296 0.00325 1.90144 A6 2.03022 -0.00005 0.00000 -0.00167 -0.00182 2.02840 A7 2.35460 -0.00003 0.00000 -0.00119 -0.00134 2.35326 A8 1.87487 0.00004 0.00000 -0.00393 -0.00413 1.87074 A9 2.11423 -0.00007 0.00000 -0.00725 -0.00979 2.10444 A10 2.28694 -0.00012 0.00000 0.02291 0.02285 2.30978 A11 1.72130 0.00012 0.00000 0.01495 0.01482 1.73611 A12 1.40031 0.00038 0.00000 0.01751 0.01757 1.41788 A13 2.51728 -0.00014 0.00000 0.02143 0.02115 2.53843 A14 1.55574 0.00014 0.00000 0.00489 0.00475 1.56049 A15 2.23521 0.00016 0.00000 -0.02122 -0.02304 2.21217 A16 1.59230 0.00013 0.00000 -0.00083 -0.00082 1.59148 A17 1.87282 0.00000 0.00000 0.00191 0.00176 1.87457 A18 1.57242 0.00013 0.00000 -0.00493 -0.00479 1.56763 A19 1.73728 0.00007 0.00000 -0.00081 -0.00071 1.73656 A20 2.30002 -0.00031 0.00000 0.01267 0.01281 2.31283 A21 1.98879 -0.00074 0.00000 0.06986 0.07029 2.05908 A22 0.85789 -0.00020 0.00000 0.04229 0.04315 0.90104 A23 1.21255 -0.00021 0.00000 0.06017 0.06060 1.27315 A24 0.94672 -0.00049 0.00000 0.00659 0.00635 0.95307 A25 0.84146 -0.00041 0.00000 0.01675 0.01687 0.85832 A26 0.87393 -0.00025 0.00000 0.01137 0.01146 0.88538 A27 1.33689 -0.00054 0.00000 0.01126 0.01095 1.34785 A28 0.82902 -0.00053 0.00000 0.01189 0.01186 0.84088 A29 0.96265 -0.00027 0.00000 0.01712 0.01707 0.97972 A30 1.87191 0.00004 0.00000 -0.00381 -0.00394 1.86797 A31 2.11050 -0.00011 0.00000 -0.00809 -0.01034 2.10016 A32 1.40000 0.00037 0.00000 0.01788 0.01794 1.41794 A33 1.72404 0.00013 0.00000 0.01582 0.01567 1.73971 A34 2.29374 -0.00016 0.00000 0.02191 0.02182 2.31556 A35 1.55485 0.00019 0.00000 0.00838 0.00828 1.56313 A36 2.53000 -0.00019 0.00000 0.01897 0.01873 2.54873 A37 2.22969 0.00028 0.00000 -0.02067 -0.02207 2.20761 A38 1.57949 0.00017 0.00000 -0.00463 -0.00463 1.57486 A39 1.88273 -0.00002 0.00000 -0.00014 -0.00025 1.88248 A40 1.59789 0.00013 0.00000 -0.00296 -0.00298 1.59491 A41 2.31904 -0.00045 0.00000 0.00627 0.00631 2.32535 A42 1.73558 0.00008 0.00000 -0.00124 -0.00118 1.73440 A43 2.01033 -0.00092 0.00000 0.06281 0.06324 2.07356 A44 1.22320 -0.00027 0.00000 0.05624 0.05671 1.27991 A45 0.87201 -0.00021 0.00000 0.04020 0.04104 0.91305 A46 0.95360 -0.00055 0.00000 0.00410 0.00387 0.95747 A47 0.84006 -0.00069 0.00000 0.00701 0.00698 0.84704 A48 1.34776 -0.00061 0.00000 0.00693 0.00667 1.35442 A49 0.88275 -0.00031 0.00000 0.00750 0.00757 0.89032 A50 0.85225 -0.00054 0.00000 0.01185 0.01191 0.86416 A51 0.97601 -0.00037 0.00000 0.01114 0.01110 0.98711 A52 1.57597 -0.00030 0.00000 0.00046 0.00043 1.57640 A53 2.03031 -0.00020 0.00000 0.03243 0.03200 2.06231 A54 2.06932 0.00017 0.00000 -0.00524 -0.00571 2.06361 A55 2.11620 -0.00021 0.00000 -0.00755 -0.00658 2.10961 A56 2.08310 0.00009 0.00000 0.01333 0.01283 2.09593 A57 2.12976 -0.00104 0.00000 0.03256 0.03211 2.16187 A58 1.40709 -0.00013 0.00000 0.00621 0.00649 1.41358 A59 2.11173 0.00011 0.00000 -0.01362 -0.01430 2.09743 A60 2.10098 0.00006 0.00000 -0.00577 -0.00576 2.09522 A61 2.02369 0.00042 0.00000 0.00451 0.00397 2.02767 A62 1.55618 -0.00020 0.00000 -0.00230 -0.00230 1.55388 A63 2.76443 0.00044 0.00000 -0.00692 -0.00712 2.75731 A64 1.81370 -0.00030 0.00000 -0.01156 -0.01199 1.80171 A65 0.96269 -0.00016 0.00000 0.00449 0.00508 0.96778 A66 2.55718 0.00042 0.00000 0.01257 0.01328 2.57046 A67 1.98904 0.00031 0.00000 -0.00601 -0.00629 1.98275 A68 1.92458 0.00028 0.00000 -0.00050 -0.00042 1.92416 A69 1.86910 -0.00065 0.00000 0.00254 0.00265 1.87175 A70 1.91836 -0.00020 0.00000 0.00091 0.00107 1.91943 A71 1.90212 -0.00013 0.00000 0.00002 -0.00018 1.90194 A72 1.85508 0.00038 0.00000 0.00377 0.00390 1.85899 A73 1.53679 -0.00005 0.00000 0.00611 0.00611 1.54290 A74 2.78749 0.00037 0.00000 -0.01569 -0.01580 2.77169 A75 1.79296 -0.00012 0.00000 -0.00284 -0.00339 1.78957 A76 0.95992 -0.00019 0.00000 0.00374 0.00438 0.96429 A77 2.57579 0.00036 0.00000 0.00452 0.00551 2.58130 A78 1.98941 0.00022 0.00000 -0.00624 -0.00655 1.98286 A79 1.91879 -0.00010 0.00000 0.00094 0.00111 1.91990 A80 1.90203 -0.00024 0.00000 -0.00010 -0.00046 1.90157 A81 1.92429 0.00020 0.00000 -0.00021 -0.00013 1.92417 A82 1.86923 -0.00046 0.00000 0.00275 0.00286 1.87209 A83 1.85446 0.00038 0.00000 0.00360 0.00391 1.85837 A84 2.10653 -0.00072 0.00000 0.04350 0.04297 2.14950 A85 1.41818 -0.00017 0.00000 -0.00209 -0.00178 1.41640 A86 2.11631 -0.00001 0.00000 -0.01451 -0.01537 2.10094 A87 2.02495 0.00033 0.00000 0.00491 0.00416 2.02911 A88 2.10351 0.00009 0.00000 -0.00560 -0.00552 2.09800 A89 1.55529 0.00000 0.00000 0.00912 0.00900 1.56429 A90 2.03659 -0.00026 0.00000 0.03040 0.02987 2.06646 A91 2.07064 0.00026 0.00000 -0.00582 -0.00631 2.06433 A92 2.08227 0.00004 0.00000 0.01351 0.01279 2.09506 A93 2.11643 -0.00025 0.00000 -0.00756 -0.00633 2.11010 D1 -0.00311 0.00006 0.00000 -0.00683 -0.00686 -0.00997 D2 3.12338 0.00008 0.00000 -0.00210 -0.00212 3.12126 D3 0.00528 -0.00005 0.00000 0.00334 0.00334 0.00862 D4 2.77967 0.00052 0.00000 -0.08126 -0.08121 2.69846 D5 -1.52118 -0.00035 0.00000 0.00186 0.00189 -1.51929 D6 -1.94791 -0.00010 0.00000 -0.00168 -0.00145 -1.94935 D7 -1.88264 -0.00017 0.00000 -0.00189 -0.00170 -1.88433 D8 -2.35154 0.00035 0.00000 -0.00592 -0.00588 -2.35742 D9 -2.40154 0.00002 0.00000 -0.02266 -0.02306 -2.42460 D10 -3.11727 -0.00007 0.00000 -0.00262 -0.00263 -3.11991 D11 -0.34288 0.00050 0.00000 -0.08721 -0.08718 -0.43007 D12 1.63946 -0.00037 0.00000 -0.00410 -0.00409 1.63537 D13 1.21273 -0.00012 0.00000 -0.00763 -0.00742 1.20530 D14 1.27799 -0.00020 0.00000 -0.00784 -0.00767 1.27032 D15 0.80910 0.00033 0.00000 -0.01187 -0.01186 0.79724 D16 0.75909 0.00000 0.00000 -0.02861 -0.02904 0.73006 D17 -0.00004 -0.00005 0.00000 0.00761 0.00766 0.00762 D18 -3.12519 -0.00006 0.00000 0.00253 0.00261 -3.12258 D19 0.00339 0.00002 0.00000 -0.00558 -0.00560 -0.00221 D20 -2.80373 -0.00039 0.00000 0.08705 0.08715 -2.71658 D21 1.88199 0.00018 0.00000 0.00310 0.00295 1.88494 D22 1.94557 0.00007 0.00000 0.00130 0.00098 1.94655 D23 1.52186 0.00026 0.00000 -0.00443 -0.00432 1.51754 D24 2.39646 0.00002 0.00000 0.02487 0.02549 2.42196 D25 2.34077 -0.00025 0.00000 0.00912 0.00913 2.34990 D26 3.12417 0.00003 0.00000 0.00087 0.00080 3.12497 D27 0.31705 -0.00038 0.00000 0.09350 0.09355 0.41060 D28 -1.28042 0.00019 0.00000 0.00955 0.00936 -1.27106 D29 -1.21684 0.00008 0.00000 0.00774 0.00739 -1.20945 D30 -1.64054 0.00027 0.00000 0.00202 0.00208 -1.63846 D31 -0.76594 0.00003 0.00000 0.03132 0.03190 -0.73405 D32 -0.82164 -0.00024 0.00000 0.01557 0.01554 -0.80610 D33 -0.00513 0.00002 0.00000 0.00133 0.00134 -0.00379 D34 -2.74662 -0.00049 0.00000 0.08962 0.08901 -2.65761 D35 1.38947 0.00046 0.00000 0.01880 0.01888 1.40835 D36 1.83707 0.00018 0.00000 0.01753 0.01726 1.85433 D37 2.34307 -0.00009 0.00000 0.02280 0.02265 2.36573 D38 1.83440 0.00008 0.00000 0.01338 0.01318 1.84758 D39 2.73559 -0.00013 0.00000 0.02508 0.02490 2.76049 D40 2.77151 0.00041 0.00000 -0.09583 -0.09512 2.67640 D41 0.03002 -0.00010 0.00000 -0.00754 -0.00745 0.02257 D42 -2.11707 0.00085 0.00000 -0.07836 -0.07758 -2.19465 D43 -1.66947 0.00056 0.00000 -0.07963 -0.07920 -1.74868 D44 -1.16347 0.00030 0.00000 -0.07436 -0.07381 -1.23728 D45 -1.67214 0.00047 0.00000 -0.08378 -0.08328 -1.75542 D46 -0.77096 0.00026 0.00000 -0.07208 -0.07156 -0.84252 D47 -2.34428 0.00008 0.00000 -0.02217 -0.02203 -2.36630 D48 1.19742 -0.00043 0.00000 0.06612 0.06564 1.26305 D49 -0.94967 0.00052 0.00000 -0.00470 -0.00449 -0.95417 D50 -0.50208 0.00023 0.00000 -0.00597 -0.00611 -0.50819 D51 0.00393 -0.00003 0.00000 -0.00070 -0.00072 0.00321 D52 -0.50474 0.00014 0.00000 -0.01012 -0.01020 -0.51494 D53 0.39644 -0.00008 0.00000 0.00158 0.00153 0.39797 D54 -1.84139 -0.00014 0.00000 -0.01466 -0.01435 -1.85574 D55 1.70030 -0.00064 0.00000 0.07363 0.07331 1.77361 D56 -0.44679 0.00030 0.00000 0.00280 0.00318 -0.44361 D57 0.00081 0.00002 0.00000 0.00154 0.00156 0.00237 D58 0.50681 -0.00024 0.00000 0.00681 0.00696 0.51377 D59 -0.00186 -0.00007 0.00000 -0.00261 -0.00252 -0.00438 D60 0.89933 -0.00029 0.00000 0.00909 0.00920 0.90853 D61 -1.39768 -0.00041 0.00000 -0.01569 -0.01579 -1.41347 D62 2.14402 -0.00092 0.00000 0.07260 0.07187 2.21589 D63 -0.00307 0.00003 0.00000 0.00178 0.00174 -0.00133 D64 0.44452 -0.00026 0.00000 0.00051 0.00012 0.44465 D65 0.95053 -0.00052 0.00000 0.00578 0.00552 0.95604 D66 0.44186 -0.00035 0.00000 -0.00364 -0.00396 0.43790 D67 1.34304 -0.00056 0.00000 0.00806 0.00776 1.35080 D68 -2.73151 0.00011 0.00000 -0.02629 -0.02611 -2.75762 D69 0.81019 -0.00040 0.00000 0.06200 0.06156 0.87174 D70 -1.33690 0.00055 0.00000 -0.00883 -0.00857 -1.34548 D71 -0.88931 0.00027 0.00000 -0.01010 -0.01020 -0.89950 D72 -0.38330 0.00000 0.00000 -0.00482 -0.00480 -0.38810 D73 -0.89197 0.00018 0.00000 -0.01425 -0.01428 -0.90625 D74 0.00921 -0.00004 0.00000 -0.00255 -0.00255 0.00665 D75 -1.83815 -0.00005 0.00000 -0.00897 -0.00870 -1.84685 D76 1.70355 -0.00055 0.00000 0.07932 0.07896 1.78251 D77 -0.44354 0.00039 0.00000 0.00850 0.00883 -0.43471 D78 0.00405 0.00011 0.00000 0.00723 0.00721 0.01126 D79 0.51006 -0.00016 0.00000 0.01250 0.01261 0.52266 D80 0.00139 0.00002 0.00000 0.00308 0.00313 0.00452 D81 0.90257 -0.00020 0.00000 0.01478 0.01485 0.91742 D82 -2.00660 -0.00008 0.00000 -0.00205 -0.00190 -2.00850 D83 0.57337 0.00003 0.00000 -0.03829 -0.03783 0.53554 D84 -0.00708 0.00006 0.00000 0.00133 0.00135 -0.00572 D85 2.57290 0.00016 0.00000 -0.03491 -0.03458 2.53832 D86 -1.56439 0.00001 0.00000 0.00660 0.00645 -1.55794 D87 1.01559 0.00012 0.00000 -0.02964 -0.02948 0.98611 D88 -2.64248 0.00030 0.00000 -0.00005 -0.00017 -2.64265 D89 -0.06250 0.00040 0.00000 -0.03629 -0.03610 -0.09860 D90 -1.87335 -0.00005 0.00000 0.00073 0.00101 -1.87235 D91 0.26799 -0.00008 0.00000 0.03101 0.03156 0.29955 D92 0.00584 -0.00005 0.00000 -0.00331 -0.00328 0.00256 D93 2.14719 -0.00008 0.00000 0.02697 0.02727 2.17446 D94 2.31815 -0.00010 0.00000 -0.00250 -0.00277 2.31538 D95 -1.82369 -0.00013 0.00000 0.02778 0.02778 -1.79591 D96 1.60197 0.00003 0.00000 -0.00089 -0.00099 1.60098 D97 -2.53987 0.00000 0.00000 0.02939 0.02956 -2.51031 D98 1.74743 0.00001 0.00000 -0.00339 -0.00333 1.74410 D99 -2.39441 -0.00002 0.00000 0.02689 0.02722 -2.36719 D100 2.70157 -0.00005 0.00000 0.01412 0.01424 2.71581 D101 -1.44027 -0.00008 0.00000 0.04440 0.04479 -1.39548 D102 1.88082 -0.00006 0.00000 -0.00719 -0.00732 1.87350 D103 -0.27172 0.00007 0.00000 -0.03373 -0.03409 -0.30581 D104 0.00588 -0.00005 0.00000 -0.00334 -0.00331 0.00257 D105 -2.14666 0.00008 0.00000 -0.02988 -0.03008 -2.17674 D106 -2.31357 -0.00008 0.00000 -0.00387 -0.00359 -2.31716 D107 1.81707 0.00005 0.00000 -0.03041 -0.03036 1.78671 D108 -1.59197 -0.00009 0.00000 -0.00295 -0.00289 -1.59486 D109 2.53867 0.00004 0.00000 -0.02949 -0.02966 2.50902 D110 -2.69832 0.00006 0.00000 -0.01431 -0.01444 -2.71276 D111 1.43232 0.00020 0.00000 -0.04085 -0.04121 1.39111 D112 -1.73192 -0.00012 0.00000 -0.00292 -0.00294 -1.73486 D113 2.39872 0.00002 0.00000 -0.02947 -0.02971 2.36901 D114 1.99665 0.00017 0.00000 0.00268 0.00252 1.99917 D115 -0.58349 -0.00002 0.00000 0.04103 0.04071 -0.54277 D116 -0.00712 0.00006 0.00000 0.00135 0.00138 -0.00575 D117 -2.58726 -0.00013 0.00000 0.03970 0.03957 -2.54769 D118 1.55510 0.00017 0.00000 -0.00209 -0.00206 1.55304 D119 -1.02503 -0.00002 0.00000 0.03626 0.03614 -0.98890 D120 2.64047 -0.00025 0.00000 0.00097 0.00104 2.64150 D121 0.06033 -0.00044 0.00000 0.03932 0.03924 0.09956 D122 1.02428 0.00064 0.00000 -0.04249 -0.04255 0.98173 D123 1.99911 -0.00039 0.00000 0.00578 0.00600 2.00512 D124 1.23979 0.00005 0.00000 -0.03005 -0.03033 1.20946 D125 -0.52356 0.00134 0.00000 -0.05455 -0.05417 -0.57773 D126 2.95492 -0.00080 0.00000 -0.00348 -0.00345 2.95147 D127 -1.71802 -0.00033 0.00000 -0.03478 -0.03501 -1.75303 D128 2.80181 0.00096 0.00000 -0.05928 -0.05885 2.74296 D129 -0.00289 -0.00117 0.00000 -0.00821 -0.00813 -0.01102 D130 -0.00301 0.00003 0.00000 0.00169 0.00169 -0.00133 D131 0.86106 0.00063 0.00000 -0.04444 -0.04423 0.81682 D132 -2.10482 0.00033 0.00000 -0.04451 -0.04447 -2.14929 D133 -0.85637 -0.00070 0.00000 0.04291 0.04271 -0.81365 D134 0.00771 -0.00010 0.00000 -0.00322 -0.00321 0.00450 D135 -2.95817 -0.00040 0.00000 -0.00329 -0.00345 -2.96161 D136 2.10500 -0.00037 0.00000 0.04534 0.04529 2.15029 D137 2.96908 0.00023 0.00000 -0.00078 -0.00063 2.96844 D138 0.00320 -0.00007 0.00000 -0.00085 -0.00087 0.00233 D139 0.50203 -0.00129 0.00000 0.05194 0.05160 0.55363 D140 2.66902 -0.00110 0.00000 0.04826 0.04800 2.71702 D141 -1.60290 -0.00086 0.00000 0.05387 0.05388 -1.54902 D142 -2.96228 0.00070 0.00000 0.00131 0.00114 -2.96114 D143 -0.79529 0.00089 0.00000 -0.00238 -0.00245 -0.79774 D144 1.21597 0.00112 0.00000 0.00324 0.00343 1.21940 D145 0.00358 -0.00003 0.00000 -0.00060 -0.00063 0.00295 D146 0.31969 -0.00030 0.00000 0.01130 0.01080 0.33049 D147 -0.85478 -0.00090 0.00000 0.01869 0.01867 -0.83612 D148 1.31578 -0.00054 0.00000 0.01450 0.01452 1.33030 D149 -2.94147 -0.00028 0.00000 0.01931 0.01958 -2.92189 D150 -0.31558 0.00029 0.00000 -0.01047 -0.01005 -0.32563 D151 0.00053 0.00002 0.00000 0.00144 0.00139 0.00192 D152 -1.17395 -0.00057 0.00000 0.00882 0.00925 -1.16470 D153 0.99662 -0.00022 0.00000 0.00464 0.00510 1.00172 D154 3.02255 0.00004 0.00000 0.00944 0.01016 3.03272 D155 0.84995 0.00100 0.00000 -0.01658 -0.01657 0.83338 D156 1.16606 0.00073 0.00000 -0.00468 -0.00514 1.16092 D157 -0.00842 0.00014 0.00000 0.00271 0.00272 -0.00569 D158 2.16215 0.00049 0.00000 -0.00147 -0.00142 2.16072 D159 -2.09510 0.00075 0.00000 0.00333 0.00364 -2.09146 D160 -1.32038 0.00055 0.00000 -0.01217 -0.01220 -1.33259 D161 -1.00427 0.00028 0.00000 -0.00027 -0.00077 -1.00504 D162 -2.17875 -0.00031 0.00000 0.00712 0.00709 -2.17166 D163 -0.00819 0.00004 0.00000 0.00293 0.00295 -0.00524 D164 2.01775 0.00030 0.00000 0.00774 0.00801 2.02576 D165 2.93630 0.00028 0.00000 -0.01723 -0.01739 2.91891 D166 -3.03077 0.00001 0.00000 -0.00532 -0.00596 -3.03673 D167 2.07794 -0.00058 0.00000 0.00206 0.00190 2.07984 D168 -2.03469 -0.00023 0.00000 -0.00212 -0.00224 -2.03693 D169 -0.00875 0.00003 0.00000 0.00268 0.00282 -0.00593 D170 -0.48549 0.00106 0.00000 -0.05807 -0.05764 -0.54313 D171 2.94894 -0.00047 0.00000 -0.00086 -0.00064 2.94829 D172 -2.65310 0.00087 0.00000 -0.05448 -0.05413 -2.70724 D173 0.78133 -0.00067 0.00000 0.00274 0.00286 0.78419 D174 1.61963 0.00057 0.00000 -0.06015 -0.06029 1.55935 D175 -1.22912 -0.00096 0.00000 -0.00294 -0.00329 -1.23241 D176 -1.22334 -0.00014 0.00000 0.02592 0.02613 -1.19721 D177 1.73896 0.00019 0.00000 0.02820 0.02837 1.76732 D178 0.50806 -0.00113 0.00000 0.06101 0.06056 0.56862 D179 -2.81283 -0.00080 0.00000 0.06329 0.06280 -2.75003 D180 -2.93941 0.00051 0.00000 0.00289 0.00282 -2.93659 D181 0.02288 0.00084 0.00000 0.00516 0.00506 0.02794 Item Value Threshold Converged? Maximum Force 0.004581 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.105320 0.001800 NO RMS Displacement 0.015781 0.001200 NO Predicted change in Energy= 2.292133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406202 0.253327 -0.012076 2 8 0 0.276038 1.398743 0.441819 3 6 0 -0.423575 2.530995 -0.021934 4 6 0 -1.611569 2.080677 -0.798288 5 6 0 -1.604382 0.679502 -0.790546 6 1 0 -2.057276 2.727625 -1.556916 7 1 0 -2.028000 0.023207 -1.554906 8 8 0 0.052651 3.616065 0.270124 9 8 0 0.085317 -0.822969 0.286832 10 6 0 -2.697355 0.676557 1.677187 11 6 0 -3.160603 0.017511 0.547859 12 6 0 -4.267580 0.603258 -0.260023 13 6 0 -4.284441 2.126358 -0.257714 14 6 0 -3.195985 2.733751 0.557714 15 6 0 -2.713354 2.080125 1.680383 16 1 0 -2.174699 0.128849 2.476179 17 1 0 -2.998374 -1.067079 0.436273 18 1 0 -4.222599 0.221931 -1.314617 19 1 0 -4.242441 2.512333 -1.310725 20 1 0 -3.047897 3.819590 0.441834 21 1 0 -2.201115 2.635191 2.481132 22 1 0 -5.262764 2.480722 0.173650 23 1 0 -5.235009 0.225686 0.175905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408350 0.000000 3 C 2.277756 1.409439 0.000000 4 C 2.325994 2.359228 1.488907 0.000000 5 C 1.491065 2.360511 2.326607 1.401215 0.000000 6 H 3.351824 3.347420 2.250292 1.092113 2.233214 7 H 2.250224 3.344787 3.348609 2.231382 1.092896 8 O 3.405611 2.235150 1.220436 2.503707 3.534711 9 O 1.220390 2.235263 3.406374 3.533846 2.504645 10 C 2.877866 3.299811 3.390579 3.046056 2.698945 11 C 2.820613 3.705340 3.759467 2.910030 2.156707 12 C 3.885121 4.665816 4.306883 3.086566 2.716596 13 C 4.313852 4.670839 3.889166 2.727371 3.091928 14 C 3.776248 3.721642 2.839606 2.185319 2.927618 15 C 3.394784 3.306779 2.888643 2.712516 3.049108 16 H 3.055240 3.428901 3.882952 3.853426 3.361544 17 H 2.943441 4.099034 4.448110 3.654551 2.549283 18 H 4.032676 4.970682 4.629837 3.246384 2.709073 19 H 4.637491 4.972739 4.030517 2.714849 3.254107 20 H 4.461257 4.112060 2.960173 2.573861 3.669149 21 H 3.887297 3.438588 3.071782 3.377817 3.858068 22 H 5.346211 5.649860 4.843401 3.799464 4.190206 23 H 4.832543 5.640781 5.338866 4.185614 3.784367 6 7 8 9 10 6 H 0.000000 7 H 2.704576 0.000000 8 O 2.929026 4.535247 0.000000 9 O 4.538373 2.928160 4.439185 0.000000 10 C 3.882782 3.364718 4.264160 3.453249 0.000000 11 C 3.604459 2.388398 4.832362 3.363114 1.387199 12 C 3.328710 2.651207 5.293624 4.613121 2.494747 13 C 2.647586 3.346263 4.616081 5.299985 2.892163 14 C 2.401740 3.629656 3.378582 4.846708 2.394555 15 C 3.365977 3.894575 3.463918 4.266439 1.403663 16 H 4.799300 4.035137 4.689184 3.287380 1.100701 17 H 4.388422 2.468835 5.591797 3.096946 2.161191 18 H 3.320517 2.216640 5.684127 4.713236 3.388797 19 H 2.209504 3.340527 4.707984 5.692619 3.832098 20 H 2.483691 4.409046 3.111961 5.603071 3.395236 21 H 4.041666 4.810617 3.306074 4.690586 2.174587 22 H 3.651161 4.414859 5.436170 6.287221 3.478068 23 H 4.400041 3.649879 6.281950 5.423822 2.982754 11 12 13 14 15 11 C 0.000000 12 C 1.490360 0.000000 13 C 2.521745 1.523195 0.000000 14 C 2.716488 2.521113 1.489492 0.000000 15 C 2.395207 2.891700 2.495330 1.385837 0.000000 16 H 2.168599 3.477358 3.989390 3.392499 2.175068 17 H 1.102318 2.210370 3.511926 3.807900 3.396165 18 H 2.153704 1.122320 2.178924 3.296786 3.834153 19 H 3.293758 2.179260 1.122306 2.152942 3.386980 20 H 3.805227 3.510701 2.210304 1.102000 2.161402 21 H 3.392700 3.989106 3.478569 2.167722 1.100766 22 H 3.259834 2.168717 1.126395 2.117334 2.988346 23 H 2.117746 1.126283 2.168908 3.254810 3.472915 16 17 18 19 20 16 H 0.000000 17 H 2.503977 0.000000 18 H 4.309605 2.495173 0.000000 19 H 4.929219 4.172756 2.290491 0.000000 20 H 4.303790 4.886923 4.172313 2.491449 0.000000 21 H 2.506487 4.303937 4.931322 4.308165 2.505709 22 H 4.513213 4.217027 2.898106 1.801507 2.601947 23 H 3.829639 2.596453 1.801845 2.902416 4.215487 21 22 23 21 H 0.000000 22 H 3.836930 0.000000 23 H 4.508248 2.255208 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466994 -1.134717 -0.240600 2 8 0 2.150499 0.007101 0.220401 3 6 0 1.459225 1.143017 -0.246882 4 6 0 0.275378 0.698926 -1.033096 5 6 0 0.276644 -0.702278 -1.027581 6 1 0 -0.161757 1.348948 -1.794080 7 1 0 -0.143809 -1.355568 -1.796249 8 8 0 1.937719 2.225611 0.050602 9 8 0 1.951688 -2.213542 0.060332 10 6 0 -0.835323 -0.704576 1.431652 11 6 0 -1.292604 -1.359870 0.297718 12 6 0 -2.390860 -0.768195 -0.517712 13 6 0 -2.401368 0.754957 -0.513053 14 6 0 -1.316699 1.356476 0.311723 15 6 0 -0.845476 0.699040 1.437011 16 1 0 -0.321138 -1.255747 2.233754 17 1 0 -1.134058 -2.444951 0.185619 18 1 0 -2.339345 -1.148024 -1.572548 19 1 0 -2.349636 1.142432 -1.565078 20 1 0 -1.163182 2.441868 0.198756 21 1 0 -0.337108 1.250673 2.242584 22 1 0 -3.381496 1.112732 -0.088660 23 1 0 -3.363192 -1.142401 -0.089864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575483 0.8611288 0.6527475 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9145131019 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514920120540E-01 A.U. after 14 cycles Convg = 0.7619D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086637 -0.000360693 0.000127305 2 8 0.000080579 0.000025428 0.000044066 3 6 0.000260359 0.000356465 0.000106281 4 6 0.002979259 0.001340104 -0.002217596 5 6 0.004594932 -0.000867023 -0.003337857 6 1 -0.000264325 0.000139181 -0.000120771 7 1 -0.000398497 -0.000152263 -0.000043475 8 8 -0.000044902 0.000033991 0.000039725 9 8 -0.000015379 -0.000047050 0.000029906 10 6 0.000805519 0.002502883 0.001461360 11 6 -0.004003052 -0.002519668 0.001313331 12 6 -0.000623478 0.000260776 0.000273039 13 6 -0.000674553 -0.000357838 0.000338194 14 6 -0.002807286 0.002094133 0.000253242 15 6 0.000930915 -0.002506881 0.001512148 16 1 -0.000086210 0.000111210 0.000103471 17 1 -0.000211019 -0.000361689 0.000111377 18 1 -0.000009808 -0.000016023 0.000102665 19 1 -0.000016069 0.000013749 0.000054443 20 1 -0.000283366 0.000364940 0.000210708 21 1 -0.000096597 -0.000088331 0.000083610 22 1 -0.000090158 0.000090738 -0.000211242 23 1 -0.000113498 -0.000056137 -0.000233930 ------------------------------------------------------------------- Cartesian Forces: Max 0.004594932 RMS 0.001239745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001545422 RMS 0.000269515 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01709 0.00027 0.00142 0.00248 0.00320 Eigenvalues --- 0.00420 0.00566 0.00578 0.00726 0.00791 Eigenvalues --- 0.00895 0.00926 0.01015 0.01162 0.01281 Eigenvalues --- 0.01342 0.01500 0.01579 0.01633 0.01733 Eigenvalues --- 0.01817 0.02136 0.02232 0.02340 0.02390 Eigenvalues --- 0.03050 0.03119 0.04162 0.04438 0.04705 Eigenvalues --- 0.04822 0.05365 0.06474 0.06501 0.08616 Eigenvalues --- 0.08898 0.09033 0.12978 0.13246 0.18845 Eigenvalues --- 0.19099 0.22316 0.22506 0.25129 0.26328 Eigenvalues --- 0.26677 0.28281 0.28624 0.30742 0.32982 Eigenvalues --- 0.33269 0.33866 0.34323 0.35087 0.35708 Eigenvalues --- 0.36872 0.38102 0.42149 0.42692 0.51657 Eigenvalues --- 0.64979 1.17620 1.18265 Eigenvectors required to have negative eigenvalues: R16 R10 R18 R13 R17 1 -0.33074 -0.31951 -0.22727 -0.22651 -0.14561 R9 D125 D178 D139 D34 1 -0.14325 -0.13219 0.12849 0.12622 0.12403 RFO step: Lambda0=3.309941929D-04 Lambda=-2.06844611D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00544362 RMS(Int)= 0.00009356 Iteration 2 RMS(Cart)= 0.00005377 RMS(Int)= 0.00005846 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66140 0.00046 0.00000 0.00051 0.00046 2.66185 R2 2.81770 0.00016 0.00000 -0.00264 -0.00264 2.81506 R3 2.30620 0.00004 0.00000 0.00040 0.00040 2.30660 R4 2.66345 0.00042 0.00000 -0.00056 -0.00059 2.66287 R5 2.81363 0.00024 0.00000 -0.00055 -0.00052 2.81311 R6 2.30629 0.00002 0.00000 0.00039 0.00039 2.30668 R7 2.64791 0.00155 0.00000 0.01478 0.01472 2.66263 R8 2.06380 0.00007 0.00000 0.00150 0.00161 2.06540 R9 5.15398 0.00065 0.00000 -0.00610 -0.00621 5.14777 R10 4.12966 0.00082 0.00000 -0.04765 -0.04776 4.08189 R11 5.12591 0.00110 0.00000 -0.01056 -0.01049 5.11542 R12 5.13032 0.00029 0.00000 0.00845 0.00841 5.13873 R13 4.86389 0.00065 0.00000 -0.03161 -0.03168 4.83221 R14 2.06527 0.00001 0.00000 0.00074 0.00080 2.06607 R15 5.10027 0.00125 0.00000 0.00334 0.00338 5.10365 R16 4.07558 0.00121 0.00000 -0.01502 -0.01506 4.06052 R17 5.13362 0.00075 0.00000 0.00852 0.00848 5.14210 R18 4.81745 0.00089 0.00000 0.00012 0.00007 4.81751 R19 5.11941 0.00035 0.00000 0.01803 0.01800 5.13741 R20 5.00321 0.00041 0.00000 0.03296 0.03310 5.03631 R21 4.53863 0.00038 0.00000 0.00069 0.00067 4.53930 R22 4.51342 0.00059 0.00000 0.01336 0.01333 4.52674 R23 5.01006 0.00043 0.00000 0.03202 0.03207 5.04213 R24 2.62143 0.00143 0.00000 0.01278 0.01277 2.63420 R25 2.65254 -0.00108 0.00000 -0.01410 -0.01403 2.63851 R26 2.08002 -0.00002 0.00000 -0.00015 -0.00015 2.07988 R27 2.81637 0.00001 0.00000 0.00111 0.00113 2.81750 R28 2.08308 -0.00007 0.00000 0.00038 0.00041 2.08349 R29 2.87842 0.00051 0.00000 0.00002 0.00005 2.87847 R30 2.12088 -0.00002 0.00000 0.00015 0.00017 2.12105 R31 2.12837 0.00003 0.00000 -0.00042 -0.00042 2.12795 R32 2.81473 0.00009 0.00000 0.00188 0.00197 2.81670 R33 2.12085 -0.00003 0.00000 0.00018 0.00020 2.12106 R34 2.12858 0.00003 0.00000 -0.00048 -0.00048 2.12810 R35 2.61885 0.00147 0.00000 0.01400 0.01404 2.63289 R36 2.08248 0.00000 0.00000 0.00057 0.00061 2.08309 R37 2.08015 -0.00003 0.00000 -0.00020 -0.00020 2.07994 A1 1.90189 -0.00016 0.00000 0.00116 0.00117 1.90306 A2 2.03000 0.00010 0.00000 -0.00142 -0.00143 2.02857 A3 2.35123 0.00006 0.00000 0.00030 0.00029 2.35153 A4 1.88268 0.00043 0.00000 0.00160 0.00157 1.88425 A5 1.90144 -0.00018 0.00000 0.00147 0.00152 1.90296 A6 2.02840 0.00012 0.00000 -0.00056 -0.00059 2.02781 A7 2.35326 0.00005 0.00000 -0.00086 -0.00089 2.35237 A8 1.87074 -0.00006 0.00000 -0.00290 -0.00295 1.86779 A9 2.10444 0.00006 0.00000 -0.00242 -0.00286 2.10157 A10 2.30978 0.00010 0.00000 0.01038 0.01036 2.32014 A11 1.73611 0.00017 0.00000 0.00990 0.00991 1.74602 A12 1.41788 0.00008 0.00000 0.00826 0.00825 1.42614 A13 2.53843 0.00008 0.00000 0.01025 0.01020 2.54864 A14 1.56049 0.00013 0.00000 0.00649 0.00648 1.56697 A15 2.21217 0.00006 0.00000 -0.01126 -0.01151 2.20066 A16 1.59148 -0.00010 0.00000 0.00050 0.00053 1.59201 A17 1.87457 -0.00007 0.00000 0.00211 0.00211 1.87669 A18 1.56763 -0.00025 0.00000 -0.00110 -0.00107 1.56655 A19 1.73656 -0.00007 0.00000 -0.00127 -0.00123 1.73534 A20 2.31283 -0.00013 0.00000 0.00487 0.00489 2.31772 A21 2.05908 0.00002 0.00000 0.02657 0.02666 2.08574 A22 0.90104 -0.00005 0.00000 0.01697 0.01712 0.91816 A23 1.27315 -0.00010 0.00000 0.02167 0.02177 1.29491 A24 0.95307 0.00005 0.00000 0.00225 0.00221 0.95528 A25 0.85832 -0.00002 0.00000 0.00387 0.00385 0.86218 A26 0.88538 -0.00013 0.00000 0.00084 0.00080 0.88619 A27 1.34785 0.00002 0.00000 0.00292 0.00286 1.35071 A28 0.84088 0.00014 0.00000 0.00540 0.00538 0.84626 A29 0.97972 -0.00004 0.00000 0.00392 0.00388 0.98360 A30 1.86797 -0.00004 0.00000 -0.00132 -0.00129 1.86667 A31 2.10016 0.00005 0.00000 -0.00001 -0.00023 2.09992 A32 1.41794 0.00007 0.00000 0.00822 0.00823 1.42617 A33 1.73971 0.00017 0.00000 0.00933 0.00931 1.74902 A34 2.31556 0.00007 0.00000 0.00792 0.00789 2.32345 A35 1.56313 0.00014 0.00000 0.00767 0.00766 1.57079 A36 2.54873 0.00005 0.00000 0.00629 0.00625 2.55499 A37 2.20761 0.00011 0.00000 -0.00879 -0.00883 2.19878 A38 1.57486 -0.00026 0.00000 -0.00454 -0.00454 1.57032 A39 1.88248 -0.00011 0.00000 -0.00306 -0.00307 1.87941 A40 1.59491 -0.00011 0.00000 -0.00337 -0.00338 1.59154 A41 2.32535 -0.00021 0.00000 -0.00349 -0.00350 2.32185 A42 1.73440 -0.00007 0.00000 -0.00263 -0.00264 1.73176 A43 2.07356 -0.00006 0.00000 0.01667 0.01668 2.09024 A44 1.27991 -0.00013 0.00000 0.01556 0.01560 1.29551 A45 0.91305 -0.00007 0.00000 0.01084 0.01093 0.92398 A46 0.95747 0.00002 0.00000 -0.00048 -0.00051 0.95695 A47 0.84704 0.00008 0.00000 0.00156 0.00155 0.84859 A48 1.35442 -0.00002 0.00000 -0.00136 -0.00139 1.35303 A49 0.89032 -0.00017 0.00000 -0.00275 -0.00276 0.88756 A50 0.86416 -0.00007 0.00000 -0.00029 -0.00030 0.86386 A51 0.98711 -0.00009 0.00000 -0.00123 -0.00124 0.98587 A52 1.57640 0.00020 0.00000 -0.00069 -0.00068 1.57572 A53 2.06231 -0.00004 0.00000 0.01113 0.01110 2.07341 A54 2.06361 0.00024 0.00000 -0.00111 -0.00113 2.06248 A55 2.10961 -0.00007 0.00000 -0.00296 -0.00291 2.10671 A56 2.09593 -0.00013 0.00000 0.00530 0.00524 2.10117 A57 2.16187 -0.00038 0.00000 0.00327 0.00325 2.16512 A58 1.41358 0.00001 0.00000 0.00999 0.01002 1.42361 A59 2.09743 -0.00017 0.00000 -0.00634 -0.00644 2.09098 A60 2.09522 0.00005 0.00000 -0.00270 -0.00276 2.09246 A61 2.02767 0.00032 0.00000 0.00121 0.00112 2.02879 A62 1.55388 0.00007 0.00000 -0.00187 -0.00187 1.55201 A63 2.75731 0.00015 0.00000 -0.00221 -0.00221 2.75510 A64 1.80171 0.00009 0.00000 -0.00650 -0.00651 1.79519 A65 0.96778 -0.00010 0.00000 0.00430 0.00435 0.97213 A66 2.57046 0.00011 0.00000 0.00571 0.00575 2.57621 A67 1.98275 0.00019 0.00000 -0.00178 -0.00182 1.98093 A68 1.92416 -0.00012 0.00000 -0.00280 -0.00280 1.92136 A69 1.87175 -0.00008 0.00000 0.00394 0.00395 1.87571 A70 1.91943 0.00010 0.00000 -0.00004 -0.00002 1.91941 A71 1.90194 -0.00020 0.00000 0.00125 0.00122 1.90316 A72 1.85899 0.00010 0.00000 -0.00031 -0.00030 1.85869 A73 1.54290 0.00014 0.00000 0.00475 0.00473 1.54763 A74 2.77169 0.00010 0.00000 -0.01064 -0.01062 2.76106 A75 1.78957 0.00016 0.00000 -0.00001 -0.00008 1.78949 A76 0.96429 -0.00011 0.00000 0.00536 0.00546 0.96976 A77 2.58130 0.00007 0.00000 -0.00039 -0.00026 2.58104 A78 1.98286 0.00017 0.00000 -0.00180 -0.00183 1.98103 A79 1.91990 0.00014 0.00000 -0.00039 -0.00039 1.91951 A80 1.90157 -0.00023 0.00000 0.00163 0.00156 1.90313 A81 1.92417 -0.00017 0.00000 -0.00253 -0.00252 1.92165 A82 1.87209 -0.00002 0.00000 0.00350 0.00352 1.87560 A83 1.85837 0.00010 0.00000 -0.00014 -0.00008 1.85829 A84 2.14950 -0.00025 0.00000 0.01157 0.01150 2.16100 A85 1.41640 0.00003 0.00000 0.00756 0.00763 1.42403 A86 2.10094 -0.00024 0.00000 -0.00815 -0.00834 2.09260 A87 2.02911 0.00030 0.00000 0.00099 0.00077 2.02988 A88 2.09800 0.00005 0.00000 -0.00395 -0.00410 2.09389 A89 1.56429 0.00031 0.00000 0.00633 0.00631 1.57059 A90 2.06646 -0.00006 0.00000 0.00941 0.00934 2.07579 A91 2.06433 0.00026 0.00000 -0.00176 -0.00180 2.06253 A92 2.09506 -0.00014 0.00000 0.00568 0.00554 2.10060 A93 2.11010 -0.00010 0.00000 -0.00296 -0.00280 2.10730 D1 -0.00997 0.00014 0.00000 0.00056 0.00055 -0.00942 D2 3.12126 0.00018 0.00000 0.00355 0.00355 3.12481 D3 0.00862 -0.00011 0.00000 -0.00215 -0.00214 0.00648 D4 2.69846 0.00015 0.00000 -0.02438 -0.02439 2.67407 D5 -1.51929 0.00014 0.00000 -0.00014 -0.00012 -1.51940 D6 -1.94935 -0.00004 0.00000 -0.00214 -0.00212 -1.95148 D7 -1.88433 0.00006 0.00000 -0.00068 -0.00064 -1.88498 D8 -2.35742 0.00007 0.00000 -0.00126 -0.00124 -2.35866 D9 -2.42460 0.00010 0.00000 -0.00505 -0.00505 -2.42966 D10 -3.11991 -0.00015 0.00000 -0.00591 -0.00591 -3.12582 D11 -0.43007 0.00011 0.00000 -0.02814 -0.02816 -0.45823 D12 1.63537 0.00010 0.00000 -0.00390 -0.00389 1.63148 D13 1.20530 -0.00008 0.00000 -0.00590 -0.00589 1.19941 D14 1.27032 0.00002 0.00000 -0.00443 -0.00441 1.26591 D15 0.79724 0.00003 0.00000 -0.00501 -0.00502 0.79222 D16 0.73006 0.00006 0.00000 -0.00881 -0.00883 0.72123 D17 0.00762 -0.00013 0.00000 0.00113 0.00115 0.00877 D18 -3.12258 -0.00017 0.00000 -0.00281 -0.00278 -3.12537 D19 -0.00221 0.00007 0.00000 -0.00249 -0.00249 -0.00471 D20 -2.71658 -0.00009 0.00000 0.03503 0.03509 -2.68149 D21 1.88494 -0.00007 0.00000 0.00166 0.00164 1.88658 D22 1.94655 0.00004 0.00000 0.00288 0.00286 1.94942 D23 1.51754 -0.00017 0.00000 -0.00055 -0.00054 1.51700 D24 2.42196 -0.00008 0.00000 0.00844 0.00854 2.43050 D25 2.34990 -0.00004 0.00000 0.00471 0.00472 2.35463 D26 3.12497 0.00011 0.00000 0.00250 0.00248 3.12745 D27 0.41060 -0.00005 0.00000 0.04003 0.04007 0.45067 D28 -1.27106 -0.00003 0.00000 0.00665 0.00661 -1.26445 D29 -1.20945 0.00008 0.00000 0.00788 0.00784 -1.20161 D30 -1.63846 -0.00012 0.00000 0.00445 0.00444 -1.63402 D31 -0.73405 -0.00004 0.00000 0.01344 0.01352 -0.72053 D32 -0.80610 0.00000 0.00000 0.00970 0.00970 -0.79640 D33 -0.00379 0.00002 0.00000 0.00275 0.00274 -0.00105 D34 -2.65761 -0.00023 0.00000 0.02361 0.02355 -2.63407 D35 1.40835 0.00002 0.00000 0.01001 0.01001 1.41836 D36 1.85433 0.00015 0.00000 0.01145 0.01143 1.86576 D37 2.36573 0.00003 0.00000 0.00945 0.00942 2.37515 D38 1.84758 0.00007 0.00000 0.01074 0.01072 1.85830 D39 2.76049 -0.00004 0.00000 0.00796 0.00793 2.76841 D40 2.67640 0.00019 0.00000 -0.03477 -0.03465 2.64174 D41 0.02257 -0.00007 0.00000 -0.01391 -0.01385 0.00872 D42 -2.19465 0.00019 0.00000 -0.02751 -0.02739 -2.22204 D43 -1.74868 0.00032 0.00000 -0.02607 -0.02596 -1.77464 D44 -1.23728 0.00020 0.00000 -0.02806 -0.02797 -1.26525 D45 -1.75542 0.00023 0.00000 -0.02677 -0.02668 -1.78210 D46 -0.84252 0.00013 0.00000 -0.02956 -0.02947 -0.87198 D47 -2.36630 -0.00003 0.00000 -0.00793 -0.00790 -2.37420 D48 1.26305 -0.00028 0.00000 0.01293 0.01291 1.27596 D49 -0.95417 -0.00003 0.00000 -0.00067 -0.00063 -0.95480 D50 -0.50819 0.00010 0.00000 0.00077 0.00079 -0.50740 D51 0.00321 -0.00001 0.00000 -0.00122 -0.00122 0.00199 D52 -0.51494 0.00002 0.00000 0.00007 0.00008 -0.51486 D53 0.39797 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0.00016 0.00019 -0.89931 D72 -0.38810 0.00005 0.00000 -0.00183 -0.00182 -0.38992 D73 -0.90625 0.00008 0.00000 -0.00054 -0.00052 -0.90677 D74 0.00665 -0.00002 0.00000 -0.00333 -0.00331 0.00334 D75 -1.84685 -0.00003 0.00000 -0.00662 -0.00660 -1.85345 D76 1.78251 -0.00029 0.00000 0.01425 0.01420 1.79671 D77 -0.43471 -0.00003 0.00000 0.00065 0.00066 -0.43405 D78 0.01126 0.00010 0.00000 0.00209 0.00209 0.01335 D79 0.52266 -0.00002 0.00000 0.00009 0.00008 0.52274 D80 0.00452 0.00001 0.00000 0.00138 0.00138 0.00589 D81 0.91742 -0.00009 0.00000 -0.00141 -0.00142 0.91601 D82 -2.00850 0.00016 0.00000 0.00119 0.00121 -2.00729 D83 0.53554 0.00009 0.00000 -0.00946 -0.00939 0.52615 D84 -0.00572 0.00003 0.00000 0.00217 0.00217 -0.00356 D85 2.53832 -0.00004 0.00000 -0.00848 -0.00844 2.52989 D86 -1.55794 0.00027 0.00000 0.00380 0.00378 -1.55415 D87 0.98611 0.00020 0.00000 -0.00685 -0.00682 0.97929 D88 -2.64265 0.00010 0.00000 -0.00087 -0.00089 -2.64354 D89 -0.09860 0.00003 0.00000 -0.01153 -0.01150 -0.11010 D90 -1.87235 -0.00001 0.00000 0.00023 0.00028 -1.87207 D91 0.29955 0.00001 0.00000 0.01454 0.01463 0.31418 D92 0.00256 -0.00003 0.00000 -0.00296 -0.00296 -0.00040 D93 2.17446 -0.00001 0.00000 0.01136 0.01139 2.18585 D94 2.31538 -0.00012 0.00000 -0.00478 -0.00484 2.31055 D95 -1.79591 -0.00011 0.00000 0.00954 0.00952 -1.78639 D96 1.60098 0.00003 0.00000 -0.00161 -0.00161 1.59937 D97 -2.51031 0.00005 0.00000 0.01271 0.01275 -2.49756 D98 1.74410 -0.00004 0.00000 -0.00413 -0.00410 1.74000 D99 -2.36719 -0.00002 0.00000 0.01018 0.01026 -2.35693 D100 2.71581 -0.00007 0.00000 0.00040 0.00040 2.71622 D101 -1.39548 -0.00006 0.00000 0.01471 0.01476 -1.38072 D102 1.87350 -0.00004 0.00000 -0.00395 -0.00394 1.86956 D103 -0.30581 0.00000 0.00000 -0.01407 -0.01410 -0.31991 D104 0.00257 -0.00003 0.00000 -0.00298 -0.00298 -0.00041 D105 -2.17674 0.00001 0.00000 -0.01310 -0.01313 -2.18988 D106 -2.31716 0.00006 0.00000 0.00284 0.00294 -2.31422 D107 1.78671 0.00010 0.00000 -0.00729 -0.00722 1.77949 D108 -1.59486 -0.00007 0.00000 -0.00206 -0.00205 -1.59691 D109 2.50902 -0.00003 0.00000 -0.01218 -0.01221 2.49680 D110 -2.71276 0.00007 0.00000 -0.00141 -0.00142 -2.71418 D111 1.39111 0.00011 0.00000 -0.01153 -0.01158 1.37954 D112 -1.73486 -0.00002 0.00000 -0.00134 -0.00134 -1.73620 D113 2.36901 0.00002 0.00000 -0.01146 -0.01150 2.35751 D114 1.99917 -0.00012 0.00000 0.00044 0.00041 1.99958 D115 -0.54277 -0.00008 0.00000 0.01092 0.01090 -0.53187 D116 -0.00575 0.00003 0.00000 0.00219 0.00219 -0.00356 D117 -2.54769 0.00006 0.00000 0.01268 0.01267 -2.53502 D118 1.55304 -0.00021 0.00000 -0.00100 -0.00101 1.55203 D119 -0.98890 -0.00018 0.00000 0.00949 0.00947 -0.97942 D120 2.64150 -0.00008 0.00000 0.00151 0.00151 2.64301 D121 0.09956 -0.00005 0.00000 0.01200 0.01199 0.11156 D122 0.98173 0.00022 0.00000 -0.01722 -0.01721 0.96451 D123 2.00512 -0.00016 0.00000 0.00548 0.00548 2.01060 D124 1.20946 0.00008 0.00000 -0.00886 -0.00888 1.20058 D125 -0.57773 0.00053 0.00000 -0.01760 -0.01756 -0.59529 D126 2.95147 -0.00013 0.00000 0.00527 0.00525 2.95672 D127 -1.75303 -0.00013 0.00000 -0.01718 -0.01718 -1.77021 D128 2.74296 0.00032 0.00000 -0.02593 -0.02586 2.71710 D129 -0.01102 -0.00034 0.00000 -0.00305 -0.00305 -0.01407 D130 -0.00133 0.00001 0.00000 0.00153 0.00154 0.00021 D131 0.81682 0.00013 0.00000 -0.01058 -0.01058 0.80624 D132 -2.14929 -0.00007 0.00000 -0.01631 -0.01635 -2.16564 D133 -0.81365 -0.00016 0.00000 0.00929 0.00929 -0.80436 D134 0.00450 -0.00005 0.00000 -0.00282 -0.00283 0.00167 D135 -2.96161 -0.00024 0.00000 -0.00856 -0.00859 -2.97021 D136 2.15029 0.00006 0.00000 0.01667 0.01671 2.16700 D137 2.96844 0.00017 0.00000 0.00456 0.00458 2.97303 D138 0.00233 -0.00003 0.00000 -0.00117 -0.00118 0.00115 D139 0.55363 -0.00055 0.00000 0.01615 0.01609 0.56972 D140 2.71702 -0.00038 0.00000 0.01260 0.01257 2.72960 D141 -1.54902 -0.00037 0.00000 0.01297 0.01296 -1.53606 D142 -2.96114 0.00003 0.00000 -0.00663 -0.00667 -2.96781 D143 -0.79774 0.00021 0.00000 -0.01018 -0.01019 -0.80793 D144 1.21940 0.00022 0.00000 -0.00981 -0.00980 1.20960 D145 0.00295 -0.00001 0.00000 -0.00111 -0.00111 0.00184 D146 0.33049 -0.00006 0.00000 0.00226 0.00219 0.33269 D147 -0.83612 -0.00014 0.00000 0.01292 0.01292 -0.82320 D148 1.33030 -0.00013 0.00000 0.00796 0.00797 1.33827 D149 -2.92189 -0.00007 0.00000 0.00851 0.00856 -2.91333 D150 -0.32563 0.00006 0.00000 -0.00291 -0.00287 -0.32850 D151 0.00192 0.00001 0.00000 0.00046 0.00043 0.00235 D152 -1.16470 -0.00007 0.00000 0.01112 0.01116 -1.15354 D153 1.00172 -0.00006 0.00000 0.00616 0.00621 1.00793 D154 3.03272 0.00000 0.00000 0.00670 0.00679 3.03951 D155 0.83338 0.00019 0.00000 -0.01069 -0.01068 0.82269 D156 1.16092 0.00014 0.00000 -0.00732 -0.00738 1.15354 D157 -0.00569 0.00006 0.00000 0.00334 0.00335 -0.00235 D158 2.16072 0.00007 0.00000 -0.00162 -0.00160 2.15912 D159 -2.09146 0.00014 0.00000 -0.00107 -0.00102 -2.09248 D160 -1.33259 0.00014 0.00000 -0.00566 -0.00566 -1.33825 D161 -1.00504 0.00009 0.00000 -0.00229 -0.00236 -1.00740 D162 -2.17166 0.00001 0.00000 0.00837 0.00837 -2.16329 D163 -0.00524 0.00002 0.00000 0.00341 0.00342 -0.00182 D164 2.02576 0.00009 0.00000 0.00396 0.00401 2.02976 D165 2.91891 0.00008 0.00000 -0.00598 -0.00600 2.91291 D166 -3.03673 0.00002 0.00000 -0.00261 -0.00269 -3.03943 D167 2.07984 -0.00005 0.00000 0.00805 0.00804 2.08787 D168 -2.03693 -0.00004 0.00000 0.00309 0.00309 -2.03384 D169 -0.00593 0.00002 0.00000 0.00364 0.00367 -0.00226 D170 -0.54313 0.00045 0.00000 -0.02262 -0.02252 -0.56565 D171 2.94829 0.00008 0.00000 0.01202 0.01207 2.96036 D172 -2.70724 0.00027 0.00000 -0.01880 -0.01872 -2.72595 D173 0.78419 -0.00010 0.00000 0.01584 0.01587 0.80006 D174 1.55935 0.00025 0.00000 -0.01927 -0.01927 1.54008 D175 -1.23241 -0.00012 0.00000 0.01537 0.01532 -1.21709 D176 -1.19721 -0.00011 0.00000 0.00390 0.00391 -1.19330 D177 1.76732 0.00008 0.00000 0.01059 0.01057 1.77790 D178 0.56862 -0.00045 0.00000 0.02338 0.02328 0.59191 D179 -2.75003 -0.00026 0.00000 0.03007 0.02995 -2.72008 D180 -2.93659 -0.00002 0.00000 -0.01169 -0.01165 -2.94824 D181 0.02794 0.00018 0.00000 -0.00500 -0.00499 0.02296 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.037661 0.001800 NO RMS Displacement 0.005454 0.001200 NO Predicted change in Energy= 6.359655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401087 0.254953 -0.016619 2 8 0 0.282487 1.401450 0.433272 3 6 0 -0.420685 2.533858 -0.023724 4 6 0 -1.615171 2.086458 -0.791227 5 6 0 -1.604318 0.677502 -0.786552 6 1 0 -2.044564 2.724385 -1.567913 7 1 0 -2.017738 0.029372 -1.563956 8 8 0 0.056136 3.618563 0.269569 9 8 0 0.093678 -0.820098 0.282280 10 6 0 -2.701260 0.678537 1.681380 11 6 0 -3.158254 0.017266 0.542524 12 6 0 -4.272350 0.602278 -0.257168 13 6 0 -4.285939 2.125440 -0.256328 14 6 0 -3.184695 2.729308 0.546355 15 6 0 -2.714017 2.074718 1.682647 16 1 0 -2.194628 0.125658 2.487000 17 1 0 -3.000914 -1.068927 0.437594 18 1 0 -4.232165 0.219794 -1.311631 19 1 0 -4.250681 2.509867 -1.310266 20 1 0 -3.041037 3.816862 0.438142 21 1 0 -2.216446 2.634790 2.488993 22 1 0 -5.259391 2.483927 0.181931 23 1 0 -5.238174 0.225995 0.182840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408592 0.000000 3 C 2.279000 1.409128 0.000000 4 C 2.329898 2.360030 1.488632 0.000000 5 C 1.489667 2.360531 2.330011 1.409005 0.000000 6 H 3.347480 3.342165 2.248957 1.092964 2.234742 7 H 2.249155 3.341041 3.345944 2.234003 1.093319 8 O 3.406586 2.234642 1.220641 2.503179 3.538692 9 O 1.220601 2.234663 3.406937 3.538452 2.503676 10 C 2.890229 3.314080 3.398620 3.045590 2.700735 11 C 2.823315 3.710337 3.761403 2.905435 2.148737 12 C 3.894248 4.675673 4.315185 3.090082 2.721084 13 C 4.318362 4.676561 3.893725 2.724085 3.093340 14 C 3.766675 3.714478 2.828947 2.160044 2.912755 15 C 3.398337 3.315610 2.895149 2.706965 3.046406 16 H 3.082469 3.461437 3.905129 3.863584 3.371815 17 H 2.952637 4.108954 4.455384 3.658789 2.549319 18 H 4.044187 4.982277 4.641226 3.256365 2.718600 19 H 4.645162 4.981780 4.040376 2.719300 3.261146 20 H 4.456831 4.108535 2.953925 2.557097 3.663280 21 H 3.903491 3.462916 3.090096 3.379652 3.864566 22 H 5.348912 5.652199 4.843332 3.792804 4.190548 23 H 4.841284 5.649966 5.345756 4.187635 3.787940 6 7 8 9 10 6 H 0.000000 7 H 2.695150 0.000000 8 O 2.930672 4.532666 0.000000 9 O 4.534165 2.930574 4.438838 0.000000 10 C 3.895466 3.379471 4.270854 3.466275 0.000000 11 C 3.608704 2.395450 4.834889 3.368080 1.393957 12 C 3.344312 2.668180 5.302001 4.623457 2.496419 13 C 2.665099 3.353822 4.621644 5.305405 2.891270 14 C 2.402093 3.620063 3.371998 4.838982 2.393252 15 C 3.381772 3.899830 3.471886 4.268974 1.396240 16 H 4.818529 4.055958 4.709918 3.315356 1.100624 17 H 4.396121 2.485779 5.598780 3.108462 2.165739 18 H 3.335305 2.236875 5.695731 4.725975 3.392968 19 H 2.231447 3.347125 4.719509 5.700730 3.834635 20 H 2.492133 4.404614 3.108090 5.599297 3.392665 21 H 4.061534 4.822248 3.325399 4.705582 2.171223 22 H 3.668091 4.425073 5.435983 6.291423 3.471573 23 H 4.416587 3.668946 6.288622 5.434413 2.980998 11 12 13 14 15 11 C 0.000000 12 C 1.490958 0.000000 13 C 2.520760 1.523222 0.000000 14 C 2.712174 2.520496 1.490535 0.000000 15 C 2.393812 2.891256 2.496624 1.393265 0.000000 16 H 2.172857 3.474845 3.987299 3.394898 2.171540 17 H 1.102534 2.211825 3.512377 3.804234 3.393371 18 H 2.152254 1.122409 2.179001 3.293474 3.835521 19 H 3.292308 2.179078 1.122414 2.152097 3.392377 20 H 3.802837 3.511857 2.212008 1.102325 2.165826 21 H 3.395169 3.987385 3.475489 2.172621 1.100659 22 H 3.260249 2.169715 1.126141 2.120703 2.983040 23 H 2.121087 1.126061 2.169680 3.258144 3.469664 16 17 18 19 20 16 H 0.000000 17 H 2.505432 0.000000 18 H 4.311614 2.497313 0.000000 19 H 4.932650 4.174290 2.290148 0.000000 20 H 4.305719 4.885954 4.173655 2.495678 0.000000 21 H 2.509228 4.305942 4.933566 4.311390 2.506638 22 H 4.501949 4.217684 2.900384 1.801339 2.600664 23 H 3.818690 2.597510 1.801538 2.901823 4.217454 21 22 23 21 H 0.000000 22 H 3.821624 0.000000 23 H 4.500164 2.258032 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467560 -1.137712 -0.241966 2 8 0 2.154905 0.003005 0.216784 3 6 0 1.464097 1.141283 -0.244464 4 6 0 0.273815 0.703902 -1.024178 5 6 0 0.274690 -0.705102 -1.022361 6 1 0 -0.143688 1.346429 -1.803550 7 1 0 -0.135902 -1.348709 -1.805004 8 8 0 1.945751 2.221992 0.055608 9 8 0 1.951878 -2.216840 0.059342 10 6 0 -0.845562 -0.701335 1.435075 11 6 0 -1.296390 -1.357040 0.290557 12 6 0 -2.398704 -0.762540 -0.518412 13 6 0 -2.401562 0.760675 -0.514498 14 6 0 -1.303746 1.355108 0.299839 15 6 0 -0.848487 0.694896 1.439157 16 1 0 -0.350499 -1.259421 2.244289 17 1 0 -1.145723 -2.444102 0.184838 18 1 0 -2.351223 -1.143152 -1.573249 19 1 0 -2.353606 1.146988 -1.567245 20 1 0 -1.151406 2.441838 0.195277 21 1 0 -0.354645 1.249793 2.251351 22 1 0 -3.376573 1.125142 -0.084719 23 1 0 -3.371284 -1.132881 -0.088357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583770 0.8590764 0.6515750 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7365858985 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515268771591E-01 A.U. after 14 cycles Convg = 0.3271D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142359 -0.000113477 -0.000020677 2 8 0.000011469 0.000036572 0.000052967 3 6 0.000305131 0.000150224 0.000059038 4 6 -0.001334708 0.002346919 0.001046437 5 6 -0.000897400 -0.002312050 0.000703234 6 1 0.000054570 -0.000053079 -0.000146989 7 1 0.000047086 0.000059966 -0.000128261 8 8 -0.000024697 -0.000022000 -0.000010106 9 8 -0.000008266 -0.000007925 -0.000003992 10 6 0.000498116 0.001331769 0.001239632 11 6 0.000573562 -0.000359474 -0.002043516 12 6 -0.000196511 0.000094587 0.000142744 13 6 -0.000323354 -0.000114039 0.000182253 14 6 0.001038056 0.000292370 -0.002585044 15 6 0.000611971 -0.001433235 0.001316923 16 1 -0.000095431 -0.000004931 0.000064690 17 1 -0.000079487 -0.000030202 0.000026163 18 1 -0.000001863 0.000035670 0.000056166 19 1 0.000001512 -0.000027413 0.000047869 20 1 -0.000183231 0.000101482 0.000115072 21 1 -0.000115207 0.000034430 0.000040867 22 1 -0.000009664 0.000039164 -0.000077239 23 1 -0.000014012 -0.000045330 -0.000078231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585044 RMS 0.000720060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001270795 RMS 0.000161289 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02594 0.00027 0.00142 0.00257 0.00321 Eigenvalues --- 0.00425 0.00567 0.00634 0.00725 0.00792 Eigenvalues --- 0.00891 0.00924 0.01015 0.01173 0.01275 Eigenvalues --- 0.01441 0.01499 0.01581 0.01700 0.01734 Eigenvalues --- 0.01841 0.02135 0.02230 0.02333 0.02387 Eigenvalues --- 0.03045 0.03115 0.04159 0.04436 0.04701 Eigenvalues --- 0.04817 0.05362 0.06472 0.06499 0.08610 Eigenvalues --- 0.08893 0.09026 0.12977 0.13225 0.18827 Eigenvalues --- 0.19085 0.22310 0.22496 0.25123 0.26323 Eigenvalues --- 0.26668 0.28256 0.28574 0.30736 0.32981 Eigenvalues --- 0.33253 0.33864 0.34224 0.34954 0.35705 Eigenvalues --- 0.36783 0.38100 0.42126 0.42658 0.51648 Eigenvalues --- 0.64862 1.17620 1.18264 Eigenvectors required to have negative eigenvalues: R10 R16 R13 R18 R21 1 -0.33601 -0.31655 -0.22557 -0.20626 -0.13396 R9 D178 D125 D170 R17 1 -0.13382 0.13286 -0.13080 -0.12791 -0.12523 RFO step: Lambda0=8.526285873D-05 Lambda=-3.21326911D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187207 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66185 0.00034 0.00000 0.00047 0.00046 2.66232 R2 2.81506 0.00006 0.00000 -0.00025 -0.00025 2.81482 R3 2.30660 0.00000 0.00000 -0.00011 -0.00011 2.30649 R4 2.66287 0.00028 0.00000 -0.00005 -0.00006 2.66281 R5 2.81311 0.00018 0.00000 0.00078 0.00078 2.81389 R6 2.30668 -0.00003 0.00000 -0.00015 -0.00015 2.30653 R7 2.66263 0.00127 0.00000 -0.00146 -0.00146 2.66118 R8 2.06540 0.00020 0.00000 -0.00024 -0.00023 2.06517 R9 5.14777 -0.00009 0.00000 0.00927 0.00927 5.15704 R10 4.08189 -0.00057 0.00000 0.01095 0.01094 4.09283 R11 5.11542 0.00015 0.00000 0.00153 0.00153 5.11695 R12 5.13873 0.00000 0.00000 0.00464 0.00464 5.14337 R13 4.83221 -0.00024 0.00000 0.01284 0.01284 4.84505 R14 2.06607 0.00016 0.00000 -0.00055 -0.00054 2.06553 R15 5.10365 0.00019 0.00000 0.00737 0.00737 5.11102 R16 4.06052 -0.00044 0.00000 0.02125 0.02125 4.08177 R17 5.14210 -0.00008 0.00000 0.01174 0.01174 5.15384 R18 4.81751 -0.00022 0.00000 0.01888 0.01888 4.83640 R19 5.13741 0.00001 0.00000 0.00486 0.00486 5.14227 R20 5.03631 0.00005 0.00000 -0.00122 -0.00121 5.03509 R21 4.53930 -0.00038 0.00000 -0.00313 -0.00313 4.53617 R22 4.52674 -0.00028 0.00000 0.00334 0.00334 4.53009 R23 5.04213 0.00004 0.00000 -0.00428 -0.00427 5.03786 R24 2.63420 0.00107 0.00000 -0.00181 -0.00181 2.63239 R25 2.63851 -0.00057 0.00000 0.00206 0.00207 2.64058 R26 2.07988 0.00001 0.00000 -0.00001 -0.00001 2.07987 R27 2.81750 0.00007 0.00000 -0.00054 -0.00054 2.81696 R28 2.08349 0.00008 0.00000 -0.00020 -0.00020 2.08328 R29 2.87847 0.00026 0.00000 -0.00040 -0.00040 2.87807 R30 2.12105 -0.00006 0.00000 0.00008 0.00008 2.12113 R31 2.12795 0.00000 0.00000 0.00007 0.00007 2.12802 R32 2.81670 0.00010 0.00000 -0.00008 -0.00008 2.81662 R33 2.12106 -0.00007 0.00000 0.00007 0.00008 2.12113 R34 2.12810 -0.00001 0.00000 -0.00001 -0.00001 2.12809 R35 2.63289 0.00116 0.00000 -0.00114 -0.00114 2.63175 R36 2.08309 0.00011 0.00000 0.00002 0.00002 2.08312 R37 2.07994 0.00000 0.00000 -0.00004 -0.00004 2.07991 A1 1.90306 -0.00010 0.00000 -0.00038 -0.00037 1.90268 A2 2.02857 0.00007 0.00000 0.00007 0.00006 2.02864 A3 2.35153 0.00004 0.00000 0.00030 0.00030 2.35183 A4 1.88425 0.00035 0.00000 0.00006 0.00005 1.88431 A5 1.90296 -0.00014 0.00000 -0.00032 -0.00032 1.90264 A6 2.02781 0.00008 0.00000 0.00045 0.00045 2.02826 A7 2.35237 0.00005 0.00000 -0.00013 -0.00014 2.35224 A8 1.86779 -0.00006 0.00000 0.00002 0.00002 1.86781 A9 2.10157 0.00007 0.00000 0.00188 0.00186 2.10343 A10 2.32014 0.00012 0.00000 -0.00150 -0.00150 2.31865 A11 1.74602 0.00010 0.00000 -0.00019 -0.00019 1.74583 A12 1.42614 -0.00005 0.00000 -0.00106 -0.00106 1.42508 A13 2.54864 0.00013 0.00000 -0.00025 -0.00025 2.54838 A14 1.56697 0.00007 0.00000 0.00126 0.00126 1.56823 A15 2.20066 -0.00005 0.00000 0.00186 0.00184 2.20250 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-1.33584 D161 -1.00740 -0.00003 0.00000 0.00098 0.00097 -1.00643 D162 -2.16329 0.00009 0.00000 0.00095 0.00094 -2.16234 D163 -0.00182 0.00000 0.00000 0.00084 0.00084 -0.00098 D164 2.02976 -0.00002 0.00000 0.00008 0.00008 2.02984 D165 2.91291 -0.00005 0.00000 0.00342 0.00341 2.91633 D166 -3.03943 -0.00001 0.00000 0.00199 0.00198 -3.03745 D167 2.08787 0.00012 0.00000 0.00196 0.00195 2.08982 D168 -2.03384 0.00003 0.00000 0.00186 0.00185 -2.03199 D169 -0.00226 0.00000 0.00000 0.00110 0.00109 -0.00117 D170 -0.56565 -0.00007 0.00000 0.00506 0.00506 -0.56059 D171 2.96036 0.00018 0.00000 0.00309 0.00309 2.96346 D172 -2.72595 -0.00011 0.00000 0.00530 0.00530 -2.72066 D173 0.80006 0.00014 0.00000 0.00333 0.00333 0.80339 D174 1.54008 -0.00004 0.00000 0.00636 0.00636 1.54644 D175 -1.21709 0.00021 0.00000 0.00439 0.00439 -1.21270 D176 -1.19330 0.00000 0.00000 -0.00466 -0.00466 -1.19797 D177 1.77790 0.00000 0.00000 -0.00352 -0.00351 1.77438 D178 0.59191 0.00006 0.00000 -0.00553 -0.00553 0.58638 D179 -2.72008 0.00007 0.00000 -0.00438 -0.00438 -2.72446 D180 -2.94824 -0.00017 0.00000 -0.00365 -0.00365 -2.95189 D181 0.02296 -0.00016 0.00000 -0.00250 -0.00250 0.02046 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.010163 0.001800 NO RMS Displacement 0.001872 0.001200 NO Predicted change in Energy= 2.667347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399036 0.254774 -0.017939 2 8 0 0.284076 1.400818 0.434570 3 6 0 -0.417964 2.533911 -0.022378 4 6 0 -1.611420 2.087129 -0.792640 5 6 0 -1.600266 0.678942 -0.789849 6 1 0 -2.045341 2.727528 -1.564587 7 1 0 -2.020875 0.029456 -1.561843 8 8 0 0.058533 3.618330 0.272165 9 8 0 0.095072 -0.820698 0.280290 10 6 0 -2.700674 0.678234 1.680810 11 6 0 -3.162603 0.015485 0.545981 12 6 0 -4.273765 0.601666 -0.256398 13 6 0 -4.286977 2.124620 -0.256574 14 6 0 -3.187227 2.730109 0.546853 15 6 0 -2.712972 2.075514 1.680917 16 1 0 -2.191433 0.126837 2.485795 17 1 0 -3.005582 -1.070609 0.440690 18 1 0 -4.231219 0.219027 -1.310757 19 1 0 -4.250047 2.507766 -1.310964 20 1 0 -3.046416 3.818125 0.439419 21 1 0 -2.212994 2.635421 2.485858 22 1 0 -5.261111 2.484299 0.179168 23 1 0 -5.240973 0.225269 0.180557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408838 0.000000 3 C 2.279220 1.409099 0.000000 4 C 2.329713 2.360078 1.489045 0.000000 5 C 1.489536 2.360307 2.329755 1.408234 0.000000 6 H 3.349172 3.344095 2.250389 1.092840 2.234952 7 H 2.250504 3.343515 3.348368 2.234579 1.093031 8 O 3.406911 2.234861 1.220561 2.503423 3.538289 9 O 1.220542 2.234874 3.407084 3.538185 2.503656 10 C 2.891817 3.314207 3.399286 3.047854 2.704636 11 C 2.830647 3.716336 3.768095 2.913724 2.159980 12 C 3.897527 4.678674 4.319205 3.095519 2.727295 13 C 4.320805 4.679326 3.897644 2.728989 3.097221 14 C 3.770979 3.718812 2.833961 2.165834 2.917620 15 C 3.399339 3.315251 2.894547 2.707774 3.048477 16 H 3.081839 3.458134 3.902579 3.863586 3.374039 17 H 2.959909 4.114588 4.461251 3.665529 2.559311 18 H 4.044538 4.983040 4.643224 3.259080 2.721173 19 H 4.645231 4.983020 4.043018 2.721755 3.261517 20 H 4.462652 4.115285 2.961624 2.563890 3.668367 21 H 3.902169 3.459390 3.086046 3.378027 3.864389 22 H 5.352514 5.655816 4.847593 3.797684 4.195247 23 H 4.846094 5.654432 5.350928 4.193721 3.795030 6 7 8 9 10 6 H 0.000000 7 H 2.698184 0.000000 8 O 2.931462 4.535144 0.000000 9 O 4.535951 2.931458 4.439186 0.000000 10 C 3.893798 3.376068 4.271027 3.467629 0.000000 11 C 3.613578 2.397218 4.840577 3.373757 1.393001 12 C 3.346120 2.665919 5.305511 4.625785 2.496647 13 C 2.664456 3.350918 4.625386 5.307116 2.891685 14 C 2.400436 3.619462 3.376293 4.842807 2.394323 15 C 3.377003 3.896260 3.470750 4.270236 1.397334 16 H 4.815654 4.052399 4.706700 3.315144 1.100621 17 H 4.401028 2.487957 5.603869 3.114841 2.165483 18 H 3.336925 2.232623 5.697620 4.725384 3.391594 19 H 2.230100 3.342778 4.722659 5.700072 3.833856 20 H 2.491504 4.405768 3.115863 5.604726 3.394039 21 H 4.054959 4.817867 3.320600 4.704940 2.171754 22 H 3.666200 4.422274 5.439971 6.294596 3.474570 23 H 4.418019 3.666515 6.293332 5.438508 2.984804 11 12 13 14 15 11 C 0.000000 12 C 1.490671 0.000000 13 C 2.521262 1.523011 0.000000 14 C 2.714736 2.521120 1.490491 0.000000 15 C 2.394570 2.891624 2.496753 1.392664 0.000000 16 H 2.172199 3.475800 3.987860 3.395309 2.171905 17 H 1.102426 2.211498 3.512498 3.806537 3.394389 18 H 2.151940 1.122451 2.178461 3.293352 3.834284 19 H 3.292756 2.178507 1.122454 2.151861 3.391282 20 H 3.805907 3.512286 2.211642 1.102338 2.165455 21 H 3.395431 3.987844 3.476098 2.172058 1.100638 22 H 3.260879 2.169995 1.126134 2.120521 2.985861 23 H 2.120653 1.126098 2.169960 3.259796 3.473511 16 17 18 19 20 16 H 0.000000 17 H 2.505827 0.000000 18 H 4.310804 2.496581 0.000000 19 H 4.931743 4.173938 2.288817 0.000000 20 H 4.306304 4.888905 4.173773 2.495919 0.000000 21 H 2.508677 4.306457 4.932188 4.310654 2.506250 22 H 4.505672 4.218197 2.900347 1.800915 2.598403 23 H 3.824069 2.596910 1.801016 2.901097 4.218022 21 22 23 21 H 0.000000 22 H 3.825529 0.000000 23 H 4.504654 2.259121 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468391 -1.138709 -0.242447 2 8 0 2.155806 0.001505 0.218200 3 6 0 1.466747 1.140510 -0.243779 4 6 0 0.277345 0.703840 -1.026018 5 6 0 0.277819 -0.704393 -1.025151 6 1 0 -0.144340 1.348565 -1.801138 7 1 0 -0.140310 -1.349615 -1.802052 8 8 0 1.948603 2.220883 0.056852 9 8 0 1.951484 -2.218302 0.058923 10 6 0 -0.846071 -0.700148 1.434911 11 6 0 -1.302158 -1.357823 0.294779 12 6 0 -2.401153 -0.762140 -0.517300 13 6 0 -2.402842 0.760869 -0.515406 14 6 0 -1.306255 1.356907 0.299332 15 6 0 -0.847800 0.697183 1.436916 16 1 0 -0.348714 -1.256490 2.243914 17 1 0 -1.152360 -2.444930 0.189423 18 1 0 -2.351451 -1.143645 -1.571757 19 1 0 -2.352963 1.145169 -1.568843 20 1 0 -1.156200 2.443970 0.194814 21 1 0 -0.351299 1.252183 2.247390 22 1 0 -3.378339 1.127323 -0.088443 23 1 0 -3.375303 -1.131796 -0.090121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578623 0.8577082 0.6506954 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5933569479 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515039181432E-01 A.U. after 13 cycles Convg = 0.4565D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073300 0.000037210 -0.000000710 2 8 -0.000004604 0.000015884 0.000000134 3 6 -0.000019664 -0.000018593 0.000051340 4 6 0.000032966 0.000064886 -0.000030862 5 6 0.000233262 -0.000016998 -0.000221066 6 1 -0.000012561 -0.000002697 -0.000007009 7 1 -0.000016425 0.000008613 0.000014326 8 8 0.000005909 -0.000000592 -0.000004939 9 8 0.000012057 -0.000014559 0.000000525 10 6 -0.000022435 -0.000093658 0.000030654 11 6 -0.000268622 -0.000078556 0.000195787 12 6 0.000065601 0.000017016 -0.000014000 13 6 0.000036573 -0.000014080 0.000006735 14 6 -0.000043724 0.000021573 -0.000065050 15 6 0.000029596 0.000041755 0.000061357 16 1 0.000021313 0.000009528 0.000006977 17 1 0.000024546 0.000025280 -0.000036273 18 1 -0.000003960 0.000011031 0.000017242 19 1 -0.000002813 -0.000007844 0.000013041 20 1 -0.000016442 -0.000005396 -0.000014664 21 1 0.000013680 0.000003577 -0.000003274 22 1 0.000007597 -0.000000591 0.000001361 23 1 0.000001451 -0.000002788 -0.000001631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268622 RMS 0.000062816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076242 RMS 0.000011681 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02730 0.00030 0.00141 0.00258 0.00315 Eigenvalues --- 0.00418 0.00546 0.00628 0.00725 0.00810 Eigenvalues --- 0.00855 0.00922 0.01020 0.01186 0.01257 Eigenvalues --- 0.01453 0.01499 0.01581 0.01695 0.01732 Eigenvalues --- 0.01839 0.02136 0.02221 0.02336 0.02388 Eigenvalues --- 0.03046 0.03113 0.04159 0.04435 0.04701 Eigenvalues --- 0.04820 0.05362 0.06470 0.06499 0.08611 Eigenvalues --- 0.08894 0.09028 0.12977 0.13222 0.18818 Eigenvalues --- 0.19087 0.22312 0.22498 0.25125 0.26324 Eigenvalues --- 0.26666 0.28269 0.28588 0.30736 0.32981 Eigenvalues --- 0.33254 0.33863 0.34226 0.34947 0.35705 Eigenvalues --- 0.36785 0.38096 0.42133 0.42659 0.51629 Eigenvalues --- 0.64857 1.17620 1.18264 Eigenvectors required to have negative eigenvalues: R16 R10 R13 R18 D125 1 -0.32774 -0.32577 -0.21713 -0.21190 -0.13257 D178 R9 R21 R22 R17 1 0.13083 -0.13028 -0.12986 -0.12894 -0.12785 RFO step: Lambda0=3.644643282D-07 Lambda=-1.78950377D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086800 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66232 0.00001 0.00000 0.00020 0.00020 2.66252 R2 2.81482 -0.00005 0.00000 -0.00049 -0.00049 2.81432 R3 2.30649 0.00002 0.00000 0.00005 0.00005 2.30654 R4 2.66281 -0.00001 0.00000 -0.00018 -0.00018 2.66263 R5 2.81389 0.00000 0.00000 0.00021 0.00021 2.81410 R6 2.30653 0.00000 0.00000 0.00002 0.00002 2.30655 R7 2.66118 0.00002 0.00000 0.00049 0.00049 2.66167 R8 2.06517 0.00000 0.00000 0.00013 0.00013 2.06529 R9 5.15704 0.00000 0.00000 -0.00208 -0.00208 5.15496 R10 4.09283 0.00000 0.00000 -0.00539 -0.00539 4.08744 R11 5.11695 0.00003 0.00000 -0.00174 -0.00174 5.11521 R12 5.14337 -0.00001 0.00000 -0.00171 -0.00171 5.14166 R13 4.84505 0.00000 0.00000 -0.00524 -0.00524 4.83981 R14 2.06553 -0.00002 0.00000 -0.00014 -0.00014 2.06539 R15 5.11102 0.00005 0.00000 0.00315 0.00315 5.11417 R16 4.08177 0.00008 0.00000 0.00320 0.00320 4.08497 R17 5.15384 0.00001 0.00000 0.00050 0.00050 5.15434 R18 4.83640 0.00003 0.00000 0.00173 0.00174 4.83813 R19 5.14227 0.00000 0.00000 0.00033 0.00032 5.14260 R20 5.03509 0.00000 0.00000 0.00251 0.00251 5.03760 R21 4.53617 0.00000 0.00000 -0.00129 -0.00129 4.53487 R22 4.53009 0.00004 0.00000 0.00356 0.00356 4.53364 R23 5.03786 0.00000 0.00000 -0.00014 -0.00014 5.03772 R24 2.63239 0.00001 0.00000 0.00023 0.00023 2.63262 R25 2.64058 0.00006 0.00000 -0.00019 -0.00019 2.64038 R26 2.07987 0.00001 0.00000 0.00002 0.00002 2.07989 R27 2.81696 -0.00002 0.00000 -0.00023 -0.00022 2.81674 R28 2.08328 -0.00002 0.00000 -0.00009 -0.00009 2.08319 R29 2.87807 0.00000 0.00000 -0.00009 -0.00009 2.87798 R30 2.12113 0.00000 0.00000 0.00000 0.00000 2.12112 R31 2.12802 0.00000 0.00000 0.00003 0.00003 2.12804 R32 2.81662 -0.00002 0.00000 0.00003 0.00003 2.81665 R33 2.12113 0.00000 0.00000 -0.00002 -0.00002 2.12111 R34 2.12809 -0.00001 0.00000 -0.00003 -0.00003 2.12805 R35 2.63175 0.00005 0.00000 0.00070 0.00070 2.63246 R36 2.08312 0.00000 0.00000 0.00001 0.00001 2.08313 R37 2.07991 0.00001 0.00000 -0.00001 -0.00001 2.07990 A1 1.90268 0.00000 0.00000 0.00002 0.00002 1.90271 A2 2.02864 0.00000 0.00000 -0.00019 -0.00019 2.02844 A3 2.35183 0.00000 0.00000 0.00017 0.00017 2.35200 A4 1.88431 0.00001 0.00000 0.00004 0.00004 1.88435 A5 1.90264 -0.00001 0.00000 0.00005 0.00005 1.90269 A6 2.02826 0.00000 0.00000 0.00009 0.00009 2.02835 A7 2.35224 0.00001 0.00000 -0.00014 -0.00014 2.35210 A8 1.86781 0.00000 0.00000 -0.00025 -0.00025 1.86755 A9 2.10343 0.00001 0.00000 -0.00001 -0.00001 2.10342 A10 2.31865 -0.00001 0.00000 -0.00025 -0.00025 2.31840 A11 1.74583 0.00000 0.00000 -0.00036 -0.00036 1.74548 A12 1.42508 -0.00001 0.00000 -0.00113 -0.00113 1.42395 A13 2.54838 0.00000 0.00000 0.00098 0.00098 2.54936 A14 1.56823 0.00000 0.00000 0.00009 0.00009 1.56832 A15 2.20250 -0.00001 0.00000 -0.00075 -0.00075 2.20175 A16 1.59191 0.00000 0.00000 -0.00036 -0.00036 1.59156 A17 1.87696 0.00000 0.00000 0.00039 0.00039 1.87735 A18 1.56792 0.00000 0.00000 0.00070 0.00070 1.56862 A19 1.73412 0.00000 0.00000 -0.00111 -0.00111 1.73301 A20 2.31665 0.00000 0.00000 0.00093 0.00093 2.31758 A21 2.07859 0.00000 0.00000 0.00206 0.00206 2.08066 A22 0.91472 0.00000 0.00000 0.00215 0.00215 0.91687 A23 1.28864 0.00000 0.00000 0.00097 0.00098 1.28962 A24 0.95424 0.00000 0.00000 0.00040 0.00040 0.95464 A25 0.86004 0.00000 0.00000 0.00057 0.00057 0.86061 A26 0.88479 0.00000 0.00000 0.00053 0.00053 0.88531 A27 1.34923 0.00000 0.00000 0.00066 0.00066 1.34989 A28 0.84495 0.00001 0.00000 0.00069 0.00069 0.84564 A29 0.98192 0.00000 0.00000 0.00076 0.00077 0.98268 A30 1.86729 0.00000 0.00000 0.00013 0.00013 1.86742 A31 2.10265 0.00001 0.00000 0.00068 0.00068 2.10333 A32 1.42492 -0.00001 0.00000 -0.00105 -0.00105 1.42387 A33 1.74706 0.00000 0.00000 -0.00171 -0.00171 1.74535 A34 2.32007 -0.00001 0.00000 -0.00172 -0.00172 2.31834 A35 1.56978 0.00000 0.00000 -0.00173 -0.00173 1.56806 A36 2.55131 0.00000 0.00000 -0.00215 -0.00215 2.54916 A37 2.20153 0.00000 0.00000 0.00001 0.00001 2.20154 A38 1.56965 0.00001 0.00000 -0.00083 -0.00083 1.56881 A39 1.87826 0.00000 0.00000 -0.00047 -0.00047 1.87779 A40 1.59175 0.00000 0.00000 0.00025 0.00025 1.59201 A41 2.31881 -0.00001 0.00000 -0.00063 -0.00063 2.31818 A42 1.73247 0.00000 0.00000 0.00101 0.00101 1.73348 A43 2.08113 -0.00001 0.00000 0.00016 0.00016 2.08129 A44 1.28918 0.00000 0.00000 0.00089 0.00089 1.29007 A45 0.91766 0.00000 0.00000 -0.00054 -0.00054 0.91712 A46 0.95511 0.00000 0.00000 -0.00034 -0.00034 0.95477 A47 0.84624 -0.00001 0.00000 -0.00036 -0.00036 0.84589 A48 1.35047 -0.00001 0.00000 -0.00047 -0.00047 1.35000 A49 0.88556 0.00000 0.00000 -0.00024 -0.00024 0.88532 A50 0.86100 -0.00001 0.00000 -0.00019 -0.00019 0.86080 A51 0.98316 -0.00001 0.00000 -0.00042 -0.00042 0.98274 A52 1.57419 -0.00002 0.00000 -0.00101 -0.00101 1.57317 A53 2.07145 0.00000 0.00000 0.00073 0.00073 2.07218 A54 2.06337 -0.00001 0.00000 -0.00016 -0.00016 2.06321 A55 2.10704 0.00001 0.00000 0.00012 0.00012 2.10716 A56 2.10016 0.00001 0.00000 0.00000 0.00000 2.10016 A57 2.15989 -0.00002 0.00000 -0.00024 -0.00024 2.15965 A58 1.42420 -0.00001 0.00000 0.00010 0.00010 1.42430 A59 2.09278 0.00002 0.00000 0.00007 0.00007 2.09285 A60 2.09359 -0.00001 0.00000 0.00029 0.00029 2.09387 A61 2.02881 0.00001 0.00000 0.00020 0.00020 2.02901 A62 1.55094 0.00000 0.00000 -0.00112 -0.00112 1.54982 A63 2.75801 0.00000 0.00000 0.00120 0.00120 2.75921 A64 1.79456 -0.00001 0.00000 -0.00168 -0.00168 1.79288 A65 0.97015 0.00000 0.00000 -0.00030 -0.00030 0.96986 A66 2.57568 0.00000 0.00000 0.00138 0.00138 2.57706 A67 1.98204 0.00001 0.00000 -0.00008 -0.00008 1.98196 A68 1.92123 0.00001 0.00000 0.00006 0.00006 1.92129 A69 1.87542 -0.00002 0.00000 0.00009 0.00009 1.87551 A70 1.91889 -0.00001 0.00000 -0.00001 -0.00001 1.91888 A71 1.90374 0.00000 0.00000 0.00011 0.00011 1.90385 A72 1.85782 0.00000 0.00000 -0.00017 -0.00017 1.85764 A73 1.54857 0.00001 0.00000 0.00123 0.00123 1.54980 A74 2.76111 0.00000 0.00000 -0.00143 -0.00143 2.75967 A75 1.79161 0.00001 0.00000 0.00144 0.00144 1.79306 A76 0.96907 0.00000 0.00000 0.00019 0.00019 0.96926 A77 2.57818 0.00000 0.00000 -0.00142 -0.00142 2.57676 A78 1.98205 0.00001 0.00000 -0.00006 -0.00006 1.98199 A79 1.91894 0.00000 0.00000 -0.00006 -0.00006 1.91888 A80 1.90375 -0.00001 0.00000 0.00012 0.00012 1.90387 A81 1.92134 0.00000 0.00000 -0.00006 -0.00006 1.92128 A82 1.87542 0.00000 0.00000 0.00010 0.00010 1.87551 A83 1.85762 0.00000 0.00000 -0.00002 -0.00002 1.85760 A84 2.15769 0.00000 0.00000 0.00132 0.00132 2.15901 A85 1.42485 0.00000 0.00000 -0.00080 -0.00080 1.42405 A86 2.09355 0.00000 0.00000 -0.00041 -0.00041 2.09314 A87 2.02938 0.00001 0.00000 -0.00025 -0.00025 2.02913 A88 2.09415 0.00000 0.00000 -0.00015 -0.00015 2.09400 A89 1.57144 0.00001 0.00000 0.00115 0.00115 1.57258 A90 2.07271 -0.00001 0.00000 -0.00034 -0.00034 2.07237 A91 2.06343 0.00000 0.00000 -0.00017 -0.00017 2.06326 A92 2.09989 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2.49942 0.00001 0.00000 -0.00010 -0.00010 2.49932 D110 -2.71264 0.00001 0.00000 -0.00057 -0.00057 -2.71321 D111 1.38410 0.00001 0.00000 -0.00017 -0.00018 1.38392 D112 -1.73681 0.00000 0.00000 -0.00084 -0.00084 -1.73764 D113 2.35993 0.00001 0.00000 -0.00044 -0.00044 2.35949 D114 2.00105 0.00000 0.00000 0.00148 0.00148 2.00253 D115 -0.53866 -0.00001 0.00000 0.00158 0.00158 -0.53708 D116 -0.00168 0.00000 0.00000 0.00181 0.00181 0.00013 D117 -2.54139 0.00000 0.00000 0.00191 0.00191 -2.53948 D118 1.55288 0.00002 0.00000 0.00060 0.00060 1.55348 D119 -0.98683 0.00001 0.00000 0.00070 0.00070 -0.98613 D120 2.64276 0.00001 0.00000 0.00039 0.00039 2.64315 D121 0.10305 0.00000 0.00000 0.00049 0.00048 0.10354 D122 0.96895 0.00000 0.00000 -0.00047 -0.00047 0.96848 D123 2.01094 -0.00001 0.00000 0.00085 0.00085 2.01179 D124 1.20168 0.00001 0.00000 -0.00203 -0.00203 1.19965 D125 -0.58796 0.00002 0.00000 -0.00023 -0.00023 -0.58819 D126 2.95582 -0.00003 0.00000 -0.00183 -0.00183 2.95399 D127 -1.77049 0.00001 0.00000 -0.00178 -0.00178 -1.77227 D128 2.72305 0.00002 0.00000 0.00002 0.00002 2.72307 D129 -0.01635 -0.00003 0.00000 -0.00158 -0.00158 -0.01793 D130 0.00002 0.00000 0.00000 -0.00021 -0.00021 -0.00020 D131 0.81073 0.00000 0.00000 -0.00109 -0.00109 0.80964 D132 -2.16236 0.00000 0.00000 -0.00069 -0.00069 -2.16305 D133 -0.80995 -0.00001 0.00000 0.00020 0.00020 -0.80975 D134 0.00076 -0.00001 0.00000 -0.00068 -0.00068 0.00008 D135 -2.97233 -0.00001 0.00000 -0.00027 -0.00027 -2.97261 D136 2.16291 -0.00001 0.00000 -0.00004 -0.00004 2.16288 D137 2.97363 0.00000 0.00000 -0.00092 -0.00092 2.97271 D138 0.00053 -0.00001 0.00000 -0.00051 -0.00051 0.00002 D139 0.56260 -0.00002 0.00000 0.00043 0.00043 0.56303 D140 2.72250 -0.00002 0.00000 0.00040 0.00040 2.72290 D141 -1.54441 -0.00002 0.00000 0.00028 0.00028 -1.54414 D142 -2.96676 0.00003 0.00000 0.00199 0.00199 -2.96477 D143 -0.80686 0.00003 0.00000 0.00196 0.00196 -0.80490 D144 1.20941 0.00003 0.00000 0.00184 0.00184 1.21125 D145 0.00087 0.00000 0.00000 -0.00093 -0.00093 -0.00006 D146 0.33028 0.00000 0.00000 -0.00097 -0.00097 0.32931 D147 -0.82563 0.00000 0.00000 -0.00019 -0.00019 -0.82582 D148 1.33573 0.00000 0.00000 -0.00036 -0.00036 1.33538 D149 -2.91663 0.00000 0.00000 -0.00035 -0.00036 -2.91699 D150 -0.32840 0.00000 0.00000 -0.00124 -0.00124 -0.32964 D151 0.00101 0.00000 0.00000 -0.00128 -0.00128 -0.00026 D152 -1.15490 0.00000 0.00000 -0.00050 -0.00050 -1.15540 D153 1.00647 0.00000 0.00000 -0.00066 -0.00066 1.00580 D154 3.03729 0.00000 0.00000 -0.00066 -0.00066 3.03662 D155 0.82534 0.00002 0.00000 -0.00043 -0.00043 0.82490 D156 1.15475 0.00002 0.00000 -0.00047 -0.00047 1.15428 D157 -0.00117 0.00002 0.00000 0.00031 0.00031 -0.00085 D158 2.16020 0.00002 0.00000 0.00014 0.00014 2.16035 D159 -2.09216 0.00002 0.00000 0.00015 0.00015 -2.09202 D160 -1.33584 0.00000 0.00000 -0.00044 -0.00044 -1.33628 D161 -1.00643 0.00000 0.00000 -0.00048 -0.00048 -1.00691 D162 -2.16234 0.00000 0.00000 0.00030 0.00030 -2.16204 D163 -0.00098 0.00000 0.00000 0.00013 0.00013 -0.00084 D164 2.02984 0.00000 0.00000 0.00014 0.00014 2.02998 D165 2.91633 0.00000 0.00000 -0.00029 -0.00029 2.91604 D166 -3.03745 0.00000 0.00000 -0.00033 -0.00033 -3.03777 D167 2.08982 0.00000 0.00000 0.00045 0.00045 2.09028 D168 -2.03199 0.00000 0.00000 0.00029 0.00029 -2.03171 D169 -0.00117 0.00000 0.00000 0.00029 0.00029 -0.00088 D170 -0.56059 0.00000 0.00000 -0.00108 -0.00108 -0.56167 D171 2.96346 0.00000 0.00000 0.00116 0.00116 2.96461 D172 -2.72066 0.00000 0.00000 -0.00091 -0.00091 -2.72157 D173 0.80339 0.00000 0.00000 0.00133 0.00133 0.80472 D174 1.54644 0.00000 0.00000 -0.00091 -0.00090 1.54553 D175 -1.21270 0.00000 0.00000 0.00133 0.00133 -1.21137 D176 -1.19797 -0.00001 0.00000 -0.00135 -0.00135 -1.19932 D177 1.77438 -0.00001 0.00000 -0.00173 -0.00173 1.77266 D178 0.58638 -0.00001 0.00000 0.00128 0.00128 0.58766 D179 -2.72446 -0.00001 0.00000 0.00091 0.00091 -2.72355 D180 -2.95189 -0.00001 0.00000 -0.00106 -0.00106 -2.95295 D181 0.02046 -0.00001 0.00000 -0.00144 -0.00143 0.01902 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005844 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-7.125152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400205 0.254778 -0.018892 2 8 0 0.282568 1.400321 0.435726 3 6 0 -0.418751 2.533969 -0.020658 4 6 0 -1.611808 2.088293 -0.792397 5 6 0 -1.600517 0.679844 -0.791233 6 1 0 -2.043906 2.728934 -1.565259 7 1 0 -2.021802 0.031242 -1.563497 8 8 0 0.057731 3.618033 0.275257 9 8 0 0.093824 -0.820991 0.278498 10 6 0 -2.700485 0.678433 1.681445 11 6 0 -3.162712 0.015162 0.546894 12 6 0 -4.273805 0.601011 -0.255603 13 6 0 -4.286398 2.123922 -0.256978 14 6 0 -3.185890 2.729527 0.545353 15 6 0 -2.712389 2.075612 1.680580 16 1 0 -2.191178 0.127450 2.486683 17 1 0 -3.004690 -1.070691 0.441121 18 1 0 -4.231716 0.217535 -1.309674 19 1 0 -4.249753 2.506149 -1.311702 20 1 0 -3.045582 3.817593 0.437698 21 1 0 -2.212518 2.636137 2.485152 22 1 0 -5.260150 2.484461 0.178866 23 1 0 -5.241082 0.225231 0.181764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408945 0.000000 3 C 2.279267 1.409004 0.000000 4 C 2.329821 2.360138 1.489159 0.000000 5 C 1.489275 2.360197 2.329836 1.408494 0.000000 6 H 3.348798 3.343895 2.250540 1.092907 2.234833 7 H 2.250633 3.343859 3.348696 2.234759 1.092958 8 O 3.407010 2.234849 1.220572 2.503468 3.538382 9 O 1.220567 2.234854 3.407049 3.538351 2.503522 10 C 2.891698 3.312332 3.398011 3.048411 2.706301 11 C 2.830013 3.714967 3.767735 2.914940 2.161675 12 C 3.896240 4.677325 4.318908 3.096189 2.727559 13 C 4.318898 4.677487 3.896496 2.727888 3.095923 14 C 3.768660 3.716048 2.831196 2.162982 2.915660 15 C 3.398506 3.312922 2.892245 2.706853 3.048654 16 H 3.082484 3.456306 3.901230 3.864316 3.376204 17 H 2.958348 4.112420 4.460257 3.666179 2.560229 18 H 4.043264 4.982386 4.643935 3.260557 2.721345 19 H 4.643172 4.981796 4.042789 2.720852 3.259559 20 H 4.460958 4.113368 2.959396 2.561117 3.666600 21 H 3.901998 3.457288 3.083362 3.376879 3.864754 22 H 5.350669 5.653588 4.845761 3.796143 4.194120 23 H 4.845124 5.652968 5.350339 4.194237 3.795670 6 7 8 9 10 6 H 0.000000 7 H 2.697783 0.000000 8 O 2.931701 4.535476 0.000000 9 O 4.535559 2.931743 4.439172 0.000000 10 C 3.895733 3.377738 4.269235 3.467663 0.000000 11 C 3.616279 2.399100 4.840012 3.372864 1.393122 12 C 3.348986 2.665847 5.305322 4.624233 2.496695 13 C 2.665785 3.348835 4.624618 5.305241 2.891720 14 C 2.399752 3.617056 3.373940 4.840859 2.394433 15 C 3.377746 3.896203 3.468077 4.269775 1.397231 16 H 4.817431 4.054862 4.704484 3.316151 1.100629 17 H 4.402933 2.489743 5.602684 3.112809 2.165728 18 H 3.340504 2.232230 5.698662 4.723465 3.391738 19 H 2.231521 3.339510 4.723255 5.697828 3.834019 20 H 2.490054 4.403335 3.113962 5.603363 3.394160 21 H 4.054981 4.818030 3.316894 4.705344 2.171788 22 H 3.666874 4.420521 5.438210 6.292930 3.474387 23 H 4.420696 3.667060 6.292636 5.437385 2.984806 11 12 13 14 15 11 C 0.000000 12 C 1.490553 0.000000 13 C 2.521061 1.522964 0.000000 14 C 2.714464 2.521046 1.490507 0.000000 15 C 2.394471 2.891587 2.496792 1.393035 0.000000 16 H 2.172388 3.475878 3.987922 3.395441 2.171820 17 H 1.102378 2.211485 3.512218 3.805963 3.394249 18 H 2.151875 1.122449 2.178410 3.293172 3.834374 19 H 3.292575 2.178411 1.122444 2.151826 3.391548 20 H 3.805801 3.512207 2.211497 1.102345 2.165703 21 H 3.395471 3.987779 3.476007 2.172325 1.100634 22 H 3.260694 2.170029 1.126118 2.120595 2.985529 23 H 2.120630 1.126111 2.170011 3.259986 3.473420 16 17 18 19 20 16 H 0.000000 17 H 2.506326 0.000000 18 H 4.310944 2.496078 0.000000 19 H 4.931903 4.173291 2.288686 0.000000 20 H 4.306449 4.888457 4.173804 2.496059 0.000000 21 H 2.508778 4.306527 4.932292 4.310838 2.506373 22 H 4.505564 4.218410 2.900410 1.800878 2.597796 23 H 3.824150 2.597716 1.800907 2.900993 4.217913 21 22 23 21 H 0.000000 22 H 3.824921 0.000000 23 H 4.504472 2.259313 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466876 -1.139519 -0.243163 2 8 0 2.154612 0.000178 0.218612 3 6 0 1.466714 1.139748 -0.243413 4 6 0 0.277313 0.704221 -1.026507 5 6 0 0.277243 -0.704273 -1.026282 6 1 0 -0.142422 1.348841 -1.802867 7 1 0 -0.142074 -1.348942 -1.802898 8 8 0 1.949150 2.219737 0.057708 9 8 0 1.949440 -2.219435 0.057997 10 6 0 -0.845587 -0.698459 1.436092 11 6 0 -1.302601 -1.357225 0.296814 12 6 0 -2.401446 -0.761901 -0.515513 13 6 0 -2.401754 0.761063 -0.515877 14 6 0 -1.303891 1.357239 0.297069 15 6 0 -0.846224 0.698771 1.436152 16 1 0 -0.348227 -1.254068 2.245609 17 1 0 -1.152360 -2.444247 0.191707 18 1 0 -2.352674 -1.145002 -1.569432 19 1 0 -2.352249 1.143684 -1.569932 20 1 0 -1.153827 2.444209 0.191525 21 1 0 -0.349336 1.254710 2.245738 22 1 0 -3.376569 1.129153 -0.088811 23 1 0 -3.375735 -1.130159 -0.087409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577487 0.8582175 0.6510347 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6301192638 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047328915E-01 A.U. after 13 cycles Convg = 0.2859D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008841 0.000013748 -0.000021192 2 8 -0.000002890 0.000003652 -0.000000082 3 6 0.000025624 -0.000008303 0.000001229 4 6 -0.000046806 0.000015754 0.000034379 5 6 0.000008591 -0.000015250 0.000005048 6 1 0.000001421 0.000004947 -0.000001406 7 1 0.000008544 0.000000906 0.000008295 8 8 -0.000002955 -0.000006687 0.000000661 9 8 -0.000001805 0.000001075 0.000004980 10 6 -0.000001871 -0.000000485 -0.000020075 11 6 -0.000029567 -0.000004757 0.000027401 12 6 0.000000400 -0.000003376 -0.000021104 13 6 -0.000012619 0.000005137 -0.000008682 14 6 0.000038562 -0.000013525 -0.000043079 15 6 0.000010308 -0.000010655 -0.000001262 16 1 -0.000002793 -0.000000330 0.000000475 17 1 0.000006627 0.000004072 -0.000000338 18 1 0.000002218 0.000005417 0.000008771 19 1 0.000000480 -0.000001750 0.000002922 20 1 -0.000009431 0.000011873 0.000009833 21 1 -0.000003065 0.000002120 -0.000000997 22 1 0.000001091 -0.000009446 0.000007282 23 1 0.000001096 0.000005865 0.000006941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046806 RMS 0.000013701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012928 RMS 0.000002765 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02714 0.00040 0.00136 0.00264 0.00340 Eigenvalues --- 0.00401 0.00520 0.00624 0.00725 0.00819 Eigenvalues --- 0.00829 0.00922 0.01021 0.01180 0.01258 Eigenvalues --- 0.01450 0.01499 0.01581 0.01690 0.01731 Eigenvalues --- 0.01835 0.02137 0.02217 0.02338 0.02388 Eigenvalues --- 0.03045 0.03113 0.04159 0.04436 0.04700 Eigenvalues --- 0.04820 0.05362 0.06470 0.06499 0.08611 Eigenvalues --- 0.08894 0.09027 0.12977 0.13218 0.18816 Eigenvalues --- 0.19086 0.22312 0.22498 0.25125 0.26323 Eigenvalues --- 0.26666 0.28269 0.28583 0.30736 0.32981 Eigenvalues --- 0.33254 0.33863 0.34226 0.34947 0.35705 Eigenvalues --- 0.36786 0.38095 0.42131 0.42658 0.51630 Eigenvalues --- 0.64857 1.17620 1.18264 Eigenvectors required to have negative eigenvalues: R10 R16 R13 R18 D125 1 -0.32842 -0.32515 -0.22057 -0.21156 -0.13225 R9 D178 R21 R17 R22 1 -0.13211 0.13115 -0.13031 -0.12826 -0.12614 RFO step: Lambda0=2.578065605D-09 Lambda=-1.32832151D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019432 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66252 0.00000 0.00000 0.00002 0.00002 2.66254 R2 2.81432 0.00000 0.00000 -0.00009 -0.00009 2.81423 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66263 -0.00001 0.00000 -0.00009 -0.00009 2.66254 R5 2.81410 0.00001 0.00000 0.00014 0.00014 2.81424 R6 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R7 2.66167 0.00001 0.00000 0.00002 0.00002 2.66169 R8 2.06529 0.00001 0.00000 0.00003 0.00003 2.06533 R9 5.15496 0.00000 0.00000 -0.00002 -0.00002 5.15494 R10 4.08744 -0.00001 0.00000 -0.00106 -0.00106 4.08639 R11 5.11521 -0.00001 0.00000 -0.00109 -0.00109 5.11412 R12 5.14166 0.00000 0.00000 0.00050 0.00050 5.14216 R13 4.83981 0.00000 0.00000 -0.00039 -0.00039 4.83942 R14 2.06539 -0.00001 0.00000 -0.00006 -0.00006 2.06533 R15 5.11417 0.00000 0.00000 0.00021 0.00021 5.11437 R16 4.08497 0.00001 0.00000 0.00126 0.00126 4.08624 R17 5.15434 0.00000 0.00000 0.00055 0.00055 5.15489 R18 4.83813 0.00000 0.00000 0.00106 0.00106 4.83919 R19 5.14260 0.00000 0.00000 0.00035 0.00035 5.14295 R20 5.03760 0.00000 0.00000 0.00016 0.00016 5.03776 R21 4.53487 -0.00001 0.00000 -0.00111 -0.00111 4.53377 R22 4.53364 0.00000 0.00000 0.00031 0.00031 4.53395 R23 5.03772 0.00000 0.00000 -0.00044 -0.00044 5.03728 R24 2.63262 -0.00001 0.00000 -0.00011 -0.00011 2.63251 R25 2.64038 -0.00001 0.00000 0.00002 0.00002 2.64040 R26 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R27 2.81674 0.00000 0.00000 -0.00005 -0.00005 2.81669 R28 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08317 R29 2.87798 0.00000 0.00000 -0.00001 -0.00001 2.87798 R30 2.12112 -0.00001 0.00000 -0.00005 -0.00005 2.12107 R31 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R32 2.81665 0.00000 0.00000 0.00005 0.00005 2.81669 R33 2.12111 0.00000 0.00000 -0.00003 -0.00003 2.12108 R34 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R35 2.63246 0.00000 0.00000 0.00004 0.00004 2.63250 R36 2.08313 0.00001 0.00000 0.00003 0.00003 2.08316 R37 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 A1 1.90271 0.00001 0.00000 0.00002 0.00002 1.90273 A2 2.02844 0.00000 0.00000 -0.00005 -0.00005 2.02839 A3 2.35200 0.00000 0.00000 0.00003 0.00003 2.35203 A4 1.88435 0.00000 0.00000 -0.00002 -0.00002 1.88433 A5 1.90269 0.00000 0.00000 0.00004 0.00004 1.90274 A6 2.02835 0.00000 0.00000 0.00003 0.00003 2.02838 A7 2.35210 0.00000 0.00000 -0.00007 -0.00007 2.35203 A8 1.86755 0.00000 0.00000 -0.00010 -0.00010 1.86746 A9 2.10342 0.00000 0.00000 -0.00014 -0.00014 2.10328 A10 2.31840 0.00000 0.00000 0.00044 0.00044 2.31884 A11 1.74548 0.00000 0.00000 0.00046 0.00046 1.74594 A12 1.42395 0.00000 0.00000 0.00026 0.00026 1.42422 A13 2.54936 0.00000 0.00000 0.00050 0.00050 2.54986 A14 1.56832 0.00000 0.00000 0.00047 0.00047 1.56879 A15 2.20175 0.00000 0.00000 -0.00002 -0.00002 2.20173 A16 1.59156 0.00000 0.00000 0.00001 0.00001 1.59156 A17 1.87735 0.00000 0.00000 0.00019 0.00019 1.87753 A18 1.56862 0.00000 0.00000 0.00022 0.00022 1.56883 A19 1.73301 0.00000 0.00000 -0.00016 -0.00016 1.73285 A20 2.31758 0.00000 0.00000 0.00021 0.00021 2.31779 A21 2.08066 0.00000 0.00000 0.00003 0.00003 2.08069 A22 0.91687 0.00000 0.00000 0.00016 0.00016 0.91702 A23 1.28962 0.00000 0.00000 -0.00020 -0.00020 1.28942 A24 0.95464 0.00000 0.00000 0.00011 0.00011 0.95475 A25 0.86061 0.00000 0.00000 0.00003 0.00003 0.86064 A26 0.88531 0.00000 0.00000 -0.00002 -0.00002 0.88529 A27 1.34989 0.00000 0.00000 0.00010 0.00010 1.34999 A28 0.84564 0.00000 0.00000 0.00013 0.00013 0.84577 A29 0.98268 0.00000 0.00000 0.00003 0.00003 0.98271 A30 1.86742 0.00000 0.00000 0.00005 0.00005 1.86747 A31 2.10333 0.00000 0.00000 0.00000 0.00000 2.10333 A32 1.42387 0.00000 0.00000 0.00031 0.00031 1.42419 A33 1.74535 0.00000 0.00000 0.00021 0.00021 1.74556 A34 2.31834 0.00000 0.00000 0.00016 0.00016 2.31850 A35 1.56806 0.00000 0.00000 0.00010 0.00010 1.56816 A36 2.54916 0.00000 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0.00000 -0.00036 -0.00036 -0.90968 D74 -0.00007 0.00000 0.00000 -0.00031 -0.00031 -0.00039 D75 -1.85425 0.00000 0.00000 -0.00064 -0.00064 -1.85489 D76 1.78102 0.00000 0.00000 -0.00107 -0.00107 1.77994 D77 -0.43776 0.00000 0.00000 -0.00038 -0.00038 -0.43813 D78 0.00806 0.00000 0.00000 -0.00045 -0.00045 0.00760 D79 0.51680 0.00000 0.00000 -0.00045 -0.00045 0.51635 D80 -0.00035 0.00000 0.00000 -0.00059 -0.00059 -0.00094 D81 0.90890 0.00000 0.00000 -0.00055 -0.00055 0.90835 D82 -2.00202 0.00001 0.00000 0.00026 0.00026 -2.00176 D83 0.53926 0.00000 0.00000 -0.00047 -0.00047 0.53879 D84 0.00013 0.00000 0.00000 0.00033 0.00033 0.00046 D85 2.54140 0.00000 0.00000 -0.00040 -0.00040 2.54100 D86 -1.55330 0.00000 0.00000 0.00007 0.00007 -1.55323 D87 0.98798 0.00000 0.00000 -0.00066 -0.00066 0.98732 D88 -2.64277 0.00000 0.00000 -0.00004 -0.00004 -2.64281 D89 -0.10149 0.00000 0.00000 -0.00077 -0.00077 -0.10227 D90 -1.87084 0.00000 0.00000 0.00014 0.00014 -1.87070 D91 0.31481 0.00000 0.00000 0.00027 0.00027 0.31508 D92 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D93 2.18603 0.00000 0.00000 0.00013 0.00013 2.18616 D94 2.31168 0.00000 0.00000 0.00015 0.00015 2.31183 D95 -1.78585 0.00000 0.00000 0.00028 0.00028 -1.78557 D96 1.59816 0.00000 0.00000 -0.00015 -0.00015 1.59800 D97 -2.49938 0.00000 0.00000 -0.00002 -0.00002 -2.49940 D98 1.73796 0.00000 0.00000 -0.00022 -0.00022 1.73774 D99 -2.35957 0.00000 0.00000 -0.00009 -0.00009 -2.35966 D100 2.71346 0.00000 0.00000 -0.00023 -0.00023 2.71323 D101 -1.38407 0.00000 0.00000 -0.00010 -0.00010 -1.38417 D102 1.87144 0.00000 0.00000 0.00007 0.00007 1.87151 D103 -0.31461 0.00000 0.00000 0.00027 0.00027 -0.31434 D104 0.00038 0.00000 0.00000 0.00000 0.00000 0.00037 D105 -2.18568 0.00000 0.00000 0.00020 0.00020 -2.18548 D106 -2.31113 0.00000 0.00000 0.00018 0.00018 -2.31096 D107 1.78600 0.00000 0.00000 0.00038 0.00038 1.78638 D108 -1.59781 0.00000 0.00000 -0.00014 -0.00014 -1.59795 D109 2.49932 0.00000 0.00000 0.00006 0.00006 2.49938 D110 -2.71321 0.00000 0.00000 -0.00005 -0.00005 -2.71326 D111 1.38392 0.00000 0.00000 0.00015 0.00015 1.38408 D112 -1.73764 0.00000 0.00000 -0.00018 -0.00018 -1.73782 D113 2.35949 0.00000 0.00000 0.00002 0.00002 2.35951 D114 2.00253 0.00000 0.00000 0.00046 0.00046 2.00298 D115 -0.53708 0.00000 0.00000 0.00062 0.00062 -0.53646 D116 0.00013 0.00000 0.00000 0.00033 0.00033 0.00046 D117 -2.53948 0.00000 0.00000 0.00050 0.00050 -2.53899 D118 1.55348 0.00000 0.00000 0.00007 0.00007 1.55355 D119 -0.98613 0.00000 0.00000 0.00023 0.00023 -0.98590 D120 2.64315 0.00000 0.00000 0.00000 0.00000 2.64314 D121 0.10354 0.00000 0.00000 0.00016 0.00016 0.10370 D122 0.96848 0.00000 0.00000 0.00010 0.00010 0.96858 D123 2.01179 0.00000 0.00000 0.00013 0.00013 2.01192 D124 1.19965 0.00000 0.00000 -0.00023 -0.00023 1.19942 D125 -0.58819 0.00000 0.00000 0.00037 0.00037 -0.58782 D126 2.95399 0.00000 0.00000 -0.00037 -0.00037 2.95362 D127 -1.77227 0.00000 0.00000 -0.00036 -0.00036 -1.77263 D128 2.72307 0.00000 0.00000 0.00024 0.00024 2.72332 D129 -0.01793 -0.00001 0.00000 -0.00050 -0.00050 -0.01843 D130 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D131 0.80964 0.00000 0.00000 0.00014 0.00014 0.80977 D132 -2.16305 0.00000 0.00000 0.00008 0.00008 -2.16297 D133 -0.80975 0.00000 0.00000 -0.00028 -0.00028 -0.81004 D134 0.00008 0.00000 0.00000 -0.00015 -0.00015 -0.00007 D135 -2.97261 0.00000 0.00000 -0.00021 -0.00021 -2.97281 D136 2.16288 0.00000 0.00000 -0.00016 -0.00016 2.16272 D137 2.97271 0.00000 0.00000 -0.00002 -0.00002 2.97269 D138 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D139 0.56303 0.00000 0.00000 -0.00048 -0.00048 0.56255 D140 2.72290 0.00000 0.00000 -0.00042 -0.00042 2.72248 D141 -1.54414 0.00000 0.00000 -0.00037 -0.00037 -1.54450 D142 -2.96477 0.00000 0.00000 0.00023 0.00023 -2.96454 D143 -0.80490 0.00000 0.00000 0.00028 0.00028 -0.80462 D144 1.21125 0.00000 0.00000 0.00034 0.00034 1.21159 D145 -0.00006 0.00000 0.00000 -0.00017 -0.00017 -0.00024 D146 0.32931 0.00000 0.00000 -0.00022 -0.00022 0.32909 D147 -0.82582 0.00000 0.00000 0.00016 0.00016 -0.82567 D148 1.33538 0.00000 0.00000 0.00017 0.00017 1.33554 D149 -2.91699 0.00000 0.00000 0.00024 0.00024 -2.91675 D150 -0.32964 0.00000 0.00000 -0.00015 -0.00015 -0.32979 D151 -0.00026 0.00000 0.00000 -0.00021 -0.00021 -0.00047 D152 -1.15540 0.00000 0.00000 0.00017 0.00017 -1.15522 D153 1.00580 0.00000 0.00000 0.00019 0.00019 1.00599 D154 3.03662 0.00000 0.00000 0.00026 0.00026 3.03688 D155 0.82490 0.00000 0.00000 0.00003 0.00003 0.82494 D156 1.15428 0.00000 0.00000 -0.00002 -0.00002 1.15426 D157 -0.00085 0.00000 0.00000 0.00036 0.00036 -0.00049 D158 2.16035 0.00000 0.00000 0.00037 0.00037 2.16072 D159 -2.09202 0.00000 0.00000 0.00045 0.00045 -2.09157 D160 -1.33628 0.00000 0.00000 -0.00003 -0.00003 -1.33631 D161 -1.00691 0.00000 0.00000 -0.00008 -0.00008 -1.00699 D162 -2.16204 0.00000 0.00000 0.00030 0.00030 -2.16174 D163 -0.00084 0.00000 0.00000 0.00031 0.00031 -0.00053 D164 2.02998 0.00000 0.00000 0.00038 0.00038 2.03037 D165 2.91604 0.00000 0.00000 -0.00007 -0.00007 2.91597 D166 -3.03777 0.00000 0.00000 -0.00012 -0.00012 -3.03789 D167 2.09028 0.00000 0.00000 0.00026 0.00026 2.09054 D168 -2.03171 0.00000 0.00000 0.00027 0.00027 -2.03143 D169 -0.00088 0.00000 0.00000 0.00034 0.00034 -0.00054 D170 -0.56167 0.00000 0.00000 -0.00013 -0.00013 -0.56180 D171 2.96461 0.00001 0.00000 0.00051 0.00051 2.96512 D172 -2.72157 0.00000 0.00000 -0.00014 -0.00014 -2.72170 D173 0.80472 0.00001 0.00000 0.00050 0.00050 0.80522 D174 1.54553 0.00000 0.00000 -0.00026 -0.00026 1.54527 D175 -1.21137 0.00000 0.00000 0.00038 0.00038 -1.21099 D176 -1.19932 0.00000 0.00000 -0.00055 -0.00055 -1.19987 D177 1.77266 0.00000 0.00000 -0.00048 -0.00048 1.77217 D178 0.58766 0.00000 0.00000 0.00001 0.00001 0.58767 D179 -2.72355 0.00000 0.00000 0.00007 0.00007 -2.72348 D180 -2.95295 -0.00001 0.00000 -0.00065 -0.00065 -2.95360 D181 0.01902 -0.00001 0.00000 -0.00059 -0.00059 0.01843 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-6.512709D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4893 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2206 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4085 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R9 R(4,13) 2.7279 -DE/DX = 0.0 ! ! R10 R(4,14) 2.163 -DE/DX = 0.0 ! ! R11 R(4,15) 2.7069 -DE/DX = 0.0 ! ! R12 R(4,19) 2.7209 -DE/DX = 0.0 ! ! R13 R(4,20) 2.5611 -DE/DX = 0.0 ! ! R14 R(5,7) 1.093 -DE/DX = 0.0 ! ! R15 R(5,10) 2.7063 -DE/DX = 0.0 ! ! R16 R(5,11) 2.1617 -DE/DX = 0.0 ! ! R17 R(5,12) 2.7276 -DE/DX = 0.0 ! ! R18 R(5,17) 2.5602 -DE/DX = 0.0 ! ! R19 R(5,18) 2.7213 -DE/DX = 0.0 ! ! R20 R(6,13) 2.6658 -DE/DX = 0.0 ! ! R21 R(6,14) 2.3998 -DE/DX = 0.0 ! ! R22 R(7,11) 2.3991 -DE/DX = 0.0 ! ! R23 R(7,12) 2.6658 -DE/DX = 0.0 ! ! R24 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R25 R(10,15) 1.3972 -DE/DX = 0.0 ! ! R26 R(10,16) 1.1006 -DE/DX = 0.0 ! ! R27 R(11,12) 1.4906 -DE/DX = 0.0 ! ! R28 R(11,17) 1.1024 -DE/DX = 0.0 ! ! R29 R(12,13) 1.523 -DE/DX = 0.0 ! ! R30 R(12,18) 1.1224 -DE/DX = 0.0 ! ! R31 R(12,23) 1.1261 -DE/DX = 0.0 ! ! R32 R(13,14) 1.4905 -DE/DX = 0.0 ! ! R33 R(13,19) 1.1224 -DE/DX = 0.0 ! ! R34 R(13,22) 1.1261 -DE/DX = 0.0 ! ! R35 R(14,15) 1.393 -DE/DX = 0.0 ! ! R36 R(14,20) 1.1023 -DE/DX = 0.0 ! ! R37 R(15,21) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.017 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.2211 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.7597 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9653 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0163 -DE/DX = 0.0 ! ! A6 A(2,3,8) 116.2161 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.7653 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.0029 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.5172 -DE/DX = 0.0 ! ! A10 A(3,4,13) 132.8344 -DE/DX = 0.0 ! ! A11 A(3,4,14) 100.0085 -DE/DX = 0.0 ! ! A12 A(3,4,15) 81.5866 -DE/DX = 0.0 ! ! A13 A(3,4,19) 146.0678 -DE/DX = 0.0 ! ! A14 A(3,4,20) 89.8581 -DE/DX = 0.0 ! ! A15 A(5,4,6) 126.151 -DE/DX = 0.0 ! ! A16 A(5,4,13) 91.1894 -DE/DX = 0.0 ! ! A17 A(5,4,14) 107.564 -DE/DX = 0.0 ! ! A18 A(5,4,15) 89.8751 -DE/DX = 0.0 ! ! A19 A(5,4,19) 99.294 -DE/DX = 0.0 ! ! A20 A(5,4,20) 132.7876 -DE/DX = 0.0 ! ! A21 A(6,4,15) 119.2129 -DE/DX = 0.0 ! ! A22 A(6,4,19) 52.5325 -DE/DX = 0.0 ! ! A23 A(6,4,20) 73.8898 -DE/DX = 0.0 ! ! A24 A(13,4,15) 54.6968 -DE/DX = 0.0 ! ! A25 A(13,4,20) 49.3093 -DE/DX = 0.0 ! ! A26 A(14,4,19) 50.7246 -DE/DX = 0.0 ! ! A27 A(15,4,19) 77.3431 -DE/DX = 0.0 ! ! A28 A(15,4,20) 48.4515 -DE/DX = 0.0 ! ! A29 A(19,4,20) 56.3036 -DE/DX = 0.0 ! ! A30 A(1,5,4) 106.9956 -DE/DX = 0.0 ! ! A31 A(1,5,7) 120.5122 -DE/DX = 0.0 ! ! A32 A(1,5,10) 81.5818 -DE/DX = 0.0 ! ! A33 A(1,5,11) 100.0012 -DE/DX = 0.0 ! ! A34 A(1,5,12) 132.8314 -DE/DX = 0.0 ! ! A35 A(1,5,17) 89.843 -DE/DX = 0.0 ! ! A36 A(1,5,18) 146.056 -DE/DX = 0.0 ! ! A37 A(4,5,7) 126.1389 -DE/DX = 0.0 ! ! A38 A(4,5,10) 89.8865 -DE/DX = 0.0 ! ! A39 A(4,5,11) 107.5894 -DE/DX = 0.0 ! ! A40 A(4,5,12) 91.2152 -DE/DX = 0.0 ! ! A41 A(4,5,17) 132.8218 -DE/DX = 0.0 ! ! A42 A(4,5,18) 99.3212 -DE/DX = 0.0 ! ! A43 A(7,5,10) 119.2492 -DE/DX = 0.0 ! ! A44 A(7,5,17) 73.9156 -DE/DX = 0.0 ! ! A45 A(7,5,18) 52.547 -DE/DX = 0.0 ! ! A46 A(10,5,12) 54.7041 -DE/DX = 0.0 ! ! A47 A(10,5,17) 48.4658 -DE/DX = 0.0 ! ! A48 A(10,5,18) 77.3492 -DE/DX = 0.0 ! ! A49 A(11,5,18) 50.7248 -DE/DX = 0.0 ! ! A50 A(12,5,17) 49.3203 -DE/DX = 0.0 ! ! A51 A(17,5,18) 56.307 -DE/DX = 0.0 ! ! A52 A(5,10,15) 90.1362 -DE/DX = 0.0 ! ! A53 A(5,10,16) 118.7273 -DE/DX = 0.0 ! ! A54 A(11,10,15) 118.2133 -DE/DX = 0.0 ! ! A55 A(11,10,16) 120.7316 -DE/DX = 0.0 ! ! A56 A(15,10,16) 120.3303 -DE/DX = 0.0 ! ! A57 A(7,11,10) 123.7391 -DE/DX = 0.0 ! ! A58 A(7,11,17) 81.6065 -DE/DX = 0.0 ! ! A59 A(10,11,12) 119.9113 -DE/DX = 0.0 ! ! A60 A(10,11,17) 119.97 -DE/DX = 0.0 ! ! A61 A(12,11,17) 116.2536 -DE/DX = 0.0 ! ! A62 A(5,12,13) 88.7981 -DE/DX = 0.0 ! ! A63 A(5,12,23) 158.091 -DE/DX = 0.0 ! ! A64 A(7,12,13) 102.7245 -DE/DX = 0.0 ! ! A65 A(7,12,18) 55.5686 -DE/DX = 0.0 ! ! A66 A(7,12,23) 147.6544 -DE/DX = 0.0 ! ! A67 A(11,12,13) 113.558 -DE/DX = 0.0 ! ! A68 A(11,12,18) 110.0817 -DE/DX = 0.0 ! ! A69 A(11,12,23) 107.4591 -DE/DX = 0.0 ! ! A70 A(13,12,18) 109.9435 -DE/DX = 0.0 ! ! A71 A(13,12,23) 109.0828 -DE/DX = 0.0 ! ! A72 A(18,12,23) 106.4352 -DE/DX = 0.0 ! ! A73 A(4,13,12) 88.7972 -DE/DX = 0.0 ! ! A74 A(4,13,22) 158.1175 -DE/DX = 0.0 ! ! A75 A(6,13,12) 102.7345 -DE/DX = 0.0 ! ! A76 A(6,13,19) 55.5348 -DE/DX = 0.0 ! ! A77 A(6,13,22) 147.6372 -DE/DX = 0.0 ! ! A78 A(12,13,14) 113.5596 -DE/DX = 0.0 ! ! A79 A(12,13,19) 109.9438 -DE/DX = 0.0 ! ! A80 A(12,13,22) 109.0838 -DE/DX = 0.0 ! ! A81 A(14,13,19) 110.0812 -DE/DX = 0.0 ! ! A82 A(14,13,22) 107.459 -DE/DX = 0.0 ! ! A83 A(19,13,22) 106.4326 -DE/DX = 0.0 ! ! A84 A(6,14,15) 123.7019 -DE/DX = 0.0 ! ! A85 A(6,14,20) 81.5921 -DE/DX = 0.0 ! ! A86 A(13,14,15) 119.9281 -DE/DX = 0.0 ! ! A87 A(13,14,20) 116.2605 -DE/DX = 0.0 ! ! A88 A(15,14,20) 119.9775 -DE/DX = 0.0 ! ! A89 A(4,15,10) 90.1023 -DE/DX = 0.0 ! ! A90 A(4,15,21) 118.7378 -DE/DX = 0.0 ! ! A91 A(10,15,14) 118.2162 -DE/DX = 0.0 ! ! A92 A(10,15,21) 120.3269 -DE/DX = 0.0 ! ! A93 A(14,15,21) 120.7326 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.5338 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 179.0021 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.3348 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 153.9624 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) -86.9525 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -111.6753 -DE/DX = 0.0 ! ! D7 D(2,1,5,12) -107.9404 -DE/DX = 0.0 ! ! D8 D(2,1,5,17) -134.8942 -DE/DX = 0.0 ! ! D9 D(2,1,5,18) -138.9016 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) -179.0789 -DE/DX = 0.0 ! ! D11 D(9,1,5,7) -25.4513 -DE/DX = 0.0 ! ! D12 D(9,1,5,10) 93.6338 -DE/DX = 0.0 ! ! D13 D(9,1,5,11) 68.911 -DE/DX = 0.0 ! ! D14 D(9,1,5,12) 72.6459 -DE/DX = 0.0 ! ! D15 D(9,1,5,17) 45.6921 -DE/DX = 0.0 ! ! D16 D(9,1,5,18) 41.6847 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) 0.5276 -DE/DX = 0.0 ! ! D18 D(1,2,3,8) -179.01 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.3179 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -153.9962 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 107.9285 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) 111.6697 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 86.9577 -DE/DX = 0.0 ! ! D24 D(2,3,4,19) 138.8868 -DE/DX = 0.0 ! ! D25 D(2,3,4,20) 134.8825 -DE/DX = 0.0 ! ! D26 D(8,3,4,5) 179.0978 -DE/DX = 0.0 ! ! D27 D(8,3,4,6) 25.4195 -DE/DX = 0.0 ! ! D28 D(8,3,4,13) -72.6558 -DE/DX = 0.0 ! ! D29 D(8,3,4,14) -68.9146 -DE/DX = 0.0 ! ! D30 D(8,3,4,15) -93.6266 -DE/DX = 0.0 ! ! D31 D(8,3,4,19) -41.6975 -DE/DX = 0.0 ! ! D32 D(8,3,4,20) -45.7018 -DE/DX = 0.0 ! ! D33 D(3,4,5,1) -0.01 -DE/DX = 0.0 ! ! D34 D(3,4,5,7) -151.7243 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 81.1492 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 106.6925 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 135.8412 -DE/DX = 0.0 ! ! D38 D(3,4,5,17) 106.211 -DE/DX = 0.0 ! ! D39 D(3,4,5,18) 158.3072 -DE/DX = 0.0 ! ! D40 D(6,4,5,1) 151.7562 -DE/DX = 0.0 ! ! D41 D(6,4,5,7) 0.0419 -DE/DX = 0.0 ! ! D42 D(6,4,5,10) -127.0846 -DE/DX = 0.0 ! ! D43 D(6,4,5,11) -101.5414 -DE/DX = 0.0 ! ! D44 D(6,4,5,12) -72.3926 -DE/DX = 0.0 ! ! D45 D(6,4,5,17) -102.0228 -DE/DX = 0.0 ! ! D46 D(6,4,5,18) -49.9267 -DE/DX = 0.0 ! ! D47 D(13,4,5,1) -135.8552 -DE/DX = 0.0 ! ! D48 D(13,4,5,7) 72.4305 -DE/DX = 0.0 ! ! D49 D(13,4,5,10) -54.6959 -DE/DX = 0.0 ! ! D50 D(13,4,5,11) -29.1527 -DE/DX = 0.0 ! ! D51 D(13,4,5,12) -0.004 -DE/DX = 0.0 ! ! D52 D(13,4,5,17) -29.6342 -DE/DX = 0.0 ! ! D53 D(13,4,5,18) 22.462 -DE/DX = 0.0 ! ! D54 D(14,4,5,1) -106.7132 -DE/DX = 0.0 ! ! D55 D(14,4,5,7) 101.5725 -DE/DX = 0.0 ! ! D56 D(14,4,5,10) -25.554 -DE/DX = 0.0 ! ! D57 D(14,4,5,11) -0.0108 -DE/DX = 0.0 ! ! D58 D(14,4,5,12) 29.138 -DE/DX = 0.0 ! ! D59 D(14,4,5,17) -0.4922 -DE/DX = 0.0 ! ! D60 D(14,4,5,18) 51.6039 -DE/DX = 0.0 ! ! D61 D(15,4,5,1) -81.1703 -DE/DX = 0.0 ! ! D62 D(15,4,5,7) 127.1153 -DE/DX = 0.0 ! ! D63 D(15,4,5,10) -0.0111 -DE/DX = 0.0 ! ! D64 D(15,4,5,11) 25.5321 -DE/DX = 0.0 ! ! D65 D(15,4,5,12) 54.6808 -DE/DX = 0.0 ! ! D66 D(15,4,5,17) 25.0506 -DE/DX = 0.0 ! ! D67 D(15,4,5,18) 77.1468 -DE/DX = 0.0 ! ! D68 D(19,4,5,1) -158.3213 -DE/DX = 0.0 ! ! D69 D(19,4,5,7) 49.9644 -DE/DX = 0.0 ! ! D70 D(19,4,5,10) -77.1621 -DE/DX = 0.0 ! ! D71 D(19,4,5,11) -51.6188 -DE/DX = 0.0 ! ! D72 D(19,4,5,12) -22.4701 -DE/DX = 0.0 ! ! D73 D(19,4,5,17) -52.1003 -DE/DX = 0.0 ! ! D74 D(19,4,5,18) -0.0041 -DE/DX = 0.0 ! ! D75 D(20,4,5,1) -106.2409 -DE/DX = 0.0 ! ! D76 D(20,4,5,7) 102.0447 -DE/DX = 0.0 ! ! D77 D(20,4,5,10) -25.0817 -DE/DX = 0.0 ! ! D78 D(20,4,5,11) 0.4615 -DE/DX = 0.0 ! ! D79 D(20,4,5,12) 29.6102 -DE/DX = 0.0 ! ! D80 D(20,4,5,17) -0.02 -DE/DX = 0.0 ! ! D81 D(20,4,5,18) 52.0762 -DE/DX = 0.0 ! ! D82 D(3,4,13,12) -114.7074 -DE/DX = 0.0 ! ! D83 D(3,4,13,22) 30.8972 -DE/DX = 0.0 ! ! D84 D(5,4,13,12) 0.0072 -DE/DX = 0.0 ! ! D85 D(5,4,13,22) 145.6117 -DE/DX = 0.0 ! ! D86 D(15,4,13,12) -88.9973 -DE/DX = 0.0 ! ! D87 D(15,4,13,22) 56.6072 -DE/DX = 0.0 ! ! D88 D(20,4,13,12) -151.4197 -DE/DX = 0.0 ! ! D89 D(20,4,13,22) -5.8152 -DE/DX = 0.0 ! ! D90 D(3,4,15,10) -107.1914 -DE/DX = 0.0 ! ! D91 D(3,4,15,21) 18.0373 -DE/DX = 0.0 ! ! D92 D(5,4,15,10) 0.0216 -DE/DX = 0.0 ! ! D93 D(5,4,15,21) 125.2504 -DE/DX = 0.0 ! ! D94 D(6,4,15,10) 132.4494 -DE/DX = 0.0 ! ! D95 D(6,4,15,21) -102.3218 -DE/DX = 0.0 ! ! D96 D(13,4,15,10) 91.5675 -DE/DX = 0.0 ! ! D97 D(13,4,15,21) -143.2037 -DE/DX = 0.0 ! ! D98 D(19,4,15,10) 99.5776 -DE/DX = 0.0 ! ! D99 D(19,4,15,21) -135.1936 -DE/DX = 0.0 ! ! D100 D(20,4,15,10) 155.4698 -DE/DX = 0.0 ! ! D101 D(20,4,15,21) -79.3014 -DE/DX = 0.0 ! ! D102 D(1,5,10,15) 107.2256 -DE/DX = 0.0 ! ! D103 D(1,5,10,16) -18.0259 -DE/DX = 0.0 ! ! D104 D(4,5,10,15) 0.0216 -DE/DX = 0.0 ! ! D105 D(4,5,10,16) -125.23 -DE/DX = 0.0 ! ! D106 D(7,5,10,15) -132.4182 -DE/DX = 0.0 ! ! D107 D(7,5,10,16) 102.3303 -DE/DX = 0.0 ! ! D108 D(12,5,10,15) -91.5478 -DE/DX = 0.0 ! ! D109 D(12,5,10,16) 143.2007 -DE/DX = 0.0 ! ! D110 D(17,5,10,15) -155.4556 -DE/DX = 0.0 ! ! D111 D(17,5,10,16) 79.2929 -DE/DX = 0.0 ! ! D112 D(18,5,10,15) -99.5596 -DE/DX = 0.0 ! ! D113 D(18,5,10,16) 135.1889 -DE/DX = 0.0 ! ! D114 D(1,5,12,13) 114.7363 -DE/DX = 0.0 ! ! D115 D(1,5,12,23) -30.7726 -DE/DX = 0.0 ! ! D116 D(4,5,12,13) 0.0072 -DE/DX = 0.0 ! ! D117 D(4,5,12,23) -145.5017 -DE/DX = 0.0 ! ! D118 D(10,5,12,13) 89.0076 -DE/DX = 0.0 ! ! D119 D(10,5,12,23) -56.5013 -DE/DX = 0.0 ! ! D120 D(17,5,12,13) 151.4412 -DE/DX = 0.0 ! ! D121 D(17,5,12,23) 5.9323 -DE/DX = 0.0 ! ! D122 D(4,6,13,14) 55.4898 -DE/DX = 0.0 ! ! D123 D(5,7,11,12) 115.267 -DE/DX = 0.0 ! ! D124 D(15,10,11,7) 68.7347 -DE/DX = 0.0 ! ! D125 D(15,10,11,12) -33.7008 -DE/DX = 0.0 ! ! D126 D(15,10,11,17) 169.2513 -DE/DX = 0.0 ! ! D127 D(16,10,11,7) -101.5438 -DE/DX = 0.0 ! ! D128 D(16,10,11,12) 156.0206 -DE/DX = 0.0 ! ! D129 D(16,10,11,17) -1.0273 -DE/DX = 0.0 ! ! D130 D(5,10,15,4) -0.0112 -DE/DX = 0.0 ! ! D131 D(5,10,15,14) 46.3887 -DE/DX = 0.0 ! ! D132 D(5,10,15,21) -123.9338 -DE/DX = 0.0 ! ! D133 D(11,10,15,4) -46.3953 -DE/DX = 0.0 ! ! D134 D(11,10,15,14) 0.0046 -DE/DX = 0.0 ! ! D135 D(11,10,15,21) -170.3178 -DE/DX = 0.0 ! ! D136 D(16,10,15,4) 123.9237 -DE/DX = 0.0 ! ! D137 D(16,10,15,14) 170.3236 -DE/DX = 0.0 ! ! D138 D(16,10,15,21) 0.0012 -DE/DX = 0.0 ! ! D139 D(10,11,12,13) 32.2591 -DE/DX = 0.0 ! ! D140 D(10,11,12,18) 156.0107 -DE/DX = 0.0 ! ! D141 D(10,11,12,23) -88.4725 -DE/DX = 0.0 ! ! D142 D(17,11,12,13) -169.8688 -DE/DX = 0.0 ! ! D143 D(17,11,12,18) -46.1172 -DE/DX = 0.0 ! ! D144 D(17,11,12,23) 69.3996 -DE/DX = 0.0 ! ! D145 D(5,12,13,4) -0.0037 -DE/DX = 0.0 ! ! D146 D(5,12,13,6) 18.8681 -DE/DX = 0.0 ! ! D147 D(5,12,13,14) -47.3162 -DE/DX = 0.0 ! ! D148 D(5,12,13,19) 76.5114 -DE/DX = 0.0 ! ! D149 D(5,12,13,22) -167.131 -DE/DX = 0.0 ! ! D150 D(7,12,13,4) -18.8869 -DE/DX = 0.0 ! ! D151 D(7,12,13,6) -0.0151 -DE/DX = 0.0 ! ! D152 D(7,12,13,14) -66.1994 -DE/DX = 0.0 ! ! D153 D(7,12,13,19) 57.6282 -DE/DX = 0.0 ! ! D154 D(7,12,13,22) 173.9858 -DE/DX = 0.0 ! ! D155 D(11,12,13,4) 47.2635 -DE/DX = 0.0 ! ! D156 D(11,12,13,6) 66.1353 -DE/DX = 0.0 ! ! D157 D(11,12,13,14) -0.049 -DE/DX = 0.0 ! ! D158 D(11,12,13,19) 123.7787 -DE/DX = 0.0 ! ! D159 D(11,12,13,22) -119.8638 -DE/DX = 0.0 ! ! D160 D(18,12,13,4) -76.5634 -DE/DX = 0.0 ! ! D161 D(18,12,13,6) -57.6916 -DE/DX = 0.0 ! ! D162 D(18,12,13,14) -123.8759 -DE/DX = 0.0 ! ! D163 D(18,12,13,19) -0.0482 -DE/DX = 0.0 ! ! D164 D(18,12,13,22) 116.3093 -DE/DX = 0.0 ! ! D165 D(23,12,13,4) 167.0767 -DE/DX = 0.0 ! ! D166 D(23,12,13,6) -174.0515 -DE/DX = 0.0 ! ! D167 D(23,12,13,14) 119.7641 -DE/DX = 0.0 ! ! D168 D(23,12,13,19) -116.4082 -DE/DX = 0.0 ! ! D169 D(23,12,13,22) -0.0507 -DE/DX = 0.0 ! ! D170 D(12,13,14,15) -32.1814 -DE/DX = 0.0 ! ! D171 D(12,13,14,20) 169.8597 -DE/DX = 0.0 ! ! D172 D(19,13,14,15) -155.9342 -DE/DX = 0.0 ! ! D173 D(19,13,14,20) 46.1069 -DE/DX = 0.0 ! ! D174 D(22,13,14,15) 88.5524 -DE/DX = 0.0 ! ! D175 D(22,13,14,20) -69.4065 -DE/DX = 0.0 ! ! D176 D(6,14,15,10) -68.7159 -DE/DX = 0.0 ! ! D177 D(6,14,15,21) 101.5657 -DE/DX = 0.0 ! ! D178 D(13,14,15,10) 33.6704 -DE/DX = 0.0 ! ! D179 D(13,14,15,21) -156.048 -DE/DX = 0.0 ! ! D180 D(20,14,15,10) -169.1917 -DE/DX = 0.0 ! ! D181 D(20,14,15,21) 1.0899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400205 0.254778 -0.018892 2 8 0 0.282568 1.400321 0.435726 3 6 0 -0.418751 2.533969 -0.020658 4 6 0 -1.611808 2.088293 -0.792397 5 6 0 -1.600517 0.679844 -0.791233 6 1 0 -2.043906 2.728934 -1.565259 7 1 0 -2.021802 0.031242 -1.563497 8 8 0 0.057731 3.618033 0.275257 9 8 0 0.093824 -0.820991 0.278498 10 6 0 -2.700485 0.678433 1.681445 11 6 0 -3.162712 0.015162 0.546894 12 6 0 -4.273805 0.601011 -0.255603 13 6 0 -4.286398 2.123922 -0.256978 14 6 0 -3.185890 2.729527 0.545353 15 6 0 -2.712389 2.075612 1.680580 16 1 0 -2.191178 0.127450 2.486683 17 1 0 -3.004690 -1.070691 0.441121 18 1 0 -4.231716 0.217535 -1.309674 19 1 0 -4.249753 2.506149 -1.311702 20 1 0 -3.045582 3.817593 0.437698 21 1 0 -2.212518 2.636137 2.485152 22 1 0 -5.260150 2.484461 0.178866 23 1 0 -5.241082 0.225231 0.181764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408945 0.000000 3 C 2.279267 1.409004 0.000000 4 C 2.329821 2.360138 1.489159 0.000000 5 C 1.489275 2.360197 2.329836 1.408494 0.000000 6 H 3.348798 3.343895 2.250540 1.092907 2.234833 7 H 2.250633 3.343859 3.348696 2.234759 1.092958 8 O 3.407010 2.234849 1.220572 2.503468 3.538382 9 O 1.220567 2.234854 3.407049 3.538351 2.503522 10 C 2.891698 3.312332 3.398011 3.048411 2.706301 11 C 2.830013 3.714967 3.767735 2.914940 2.161675 12 C 3.896240 4.677325 4.318908 3.096189 2.727559 13 C 4.318898 4.677487 3.896496 2.727888 3.095923 14 C 3.768660 3.716048 2.831196 2.162982 2.915660 15 C 3.398506 3.312922 2.892245 2.706853 3.048654 16 H 3.082484 3.456306 3.901230 3.864316 3.376204 17 H 2.958348 4.112420 4.460257 3.666179 2.560229 18 H 4.043264 4.982386 4.643935 3.260557 2.721345 19 H 4.643172 4.981796 4.042789 2.720852 3.259559 20 H 4.460958 4.113368 2.959396 2.561117 3.666600 21 H 3.901998 3.457288 3.083362 3.376879 3.864754 22 H 5.350669 5.653588 4.845761 3.796143 4.194120 23 H 4.845124 5.652968 5.350339 4.194237 3.795670 6 7 8 9 10 6 H 0.000000 7 H 2.697783 0.000000 8 O 2.931701 4.535476 0.000000 9 O 4.535559 2.931743 4.439172 0.000000 10 C 3.895733 3.377738 4.269235 3.467663 0.000000 11 C 3.616279 2.399100 4.840012 3.372864 1.393122 12 C 3.348986 2.665847 5.305322 4.624233 2.496695 13 C 2.665785 3.348835 4.624618 5.305241 2.891720 14 C 2.399752 3.617056 3.373940 4.840859 2.394433 15 C 3.377746 3.896203 3.468077 4.269775 1.397231 16 H 4.817431 4.054862 4.704484 3.316151 1.100629 17 H 4.402933 2.489743 5.602684 3.112809 2.165728 18 H 3.340504 2.232230 5.698662 4.723465 3.391738 19 H 2.231521 3.339510 4.723255 5.697828 3.834019 20 H 2.490054 4.403335 3.113962 5.603363 3.394160 21 H 4.054981 4.818030 3.316894 4.705344 2.171788 22 H 3.666874 4.420521 5.438210 6.292930 3.474387 23 H 4.420696 3.667060 6.292636 5.437385 2.984806 11 12 13 14 15 11 C 0.000000 12 C 1.490553 0.000000 13 C 2.521061 1.522964 0.000000 14 C 2.714464 2.521046 1.490507 0.000000 15 C 2.394471 2.891587 2.496792 1.393035 0.000000 16 H 2.172388 3.475878 3.987922 3.395441 2.171820 17 H 1.102378 2.211485 3.512218 3.805963 3.394249 18 H 2.151875 1.122449 2.178410 3.293172 3.834374 19 H 3.292575 2.178411 1.122444 2.151826 3.391548 20 H 3.805801 3.512207 2.211497 1.102345 2.165703 21 H 3.395471 3.987779 3.476007 2.172325 1.100634 22 H 3.260694 2.170029 1.126118 2.120595 2.985529 23 H 2.120630 1.126111 2.170011 3.259986 3.473420 16 17 18 19 20 16 H 0.000000 17 H 2.506326 0.000000 18 H 4.310944 2.496078 0.000000 19 H 4.931903 4.173291 2.288686 0.000000 20 H 4.306449 4.888457 4.173804 2.496059 0.000000 21 H 2.508778 4.306527 4.932292 4.310838 2.506373 22 H 4.505564 4.218410 2.900410 1.800878 2.597796 23 H 3.824150 2.597716 1.800907 2.900993 4.217913 21 22 23 21 H 0.000000 22 H 3.824921 0.000000 23 H 4.504472 2.259313 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466876 -1.139519 -0.243163 2 8 0 2.154612 0.000178 0.218612 3 6 0 1.466714 1.139748 -0.243413 4 6 0 0.277313 0.704221 -1.026507 5 6 0 0.277243 -0.704273 -1.026282 6 1 0 -0.142422 1.348841 -1.802867 7 1 0 -0.142074 -1.348942 -1.802898 8 8 0 1.949150 2.219737 0.057708 9 8 0 1.949440 -2.219435 0.057997 10 6 0 -0.845587 -0.698459 1.436092 11 6 0 -1.302601 -1.357225 0.296814 12 6 0 -2.401446 -0.761901 -0.515513 13 6 0 -2.401754 0.761063 -0.515877 14 6 0 -1.303891 1.357239 0.297069 15 6 0 -0.846224 0.698771 1.436152 16 1 0 -0.348227 -1.254068 2.245609 17 1 0 -1.152360 -2.444247 0.191707 18 1 0 -2.352674 -1.145002 -1.569432 19 1 0 -2.352249 1.143684 -1.569932 20 1 0 -1.153827 2.444209 0.191525 21 1 0 -0.349336 1.254710 2.245738 22 1 0 -3.376569 1.129153 -0.088811 23 1 0 -3.375735 -1.130159 -0.087409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577487 0.8582175 0.6510347 ********************************************************************** 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 -- -1.55277 -1.45885 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68081 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678909 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258677 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678847 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207164 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206624 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826723 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826740 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265277 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265268 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150274 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083538 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140025 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140046 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.083316 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150419 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847276 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861278 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909910 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.909901 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861268 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847279 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900612 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900630 Mulliken atomic charges: 1 1 C 0.321091 2 O -0.258677 3 C 0.321153 4 C -0.207164 5 C -0.206624 6 H 0.173277 7 H 0.173260 8 O -0.265277 9 O -0.265268 10 C -0.150274 11 C -0.083538 12 C -0.140025 13 C -0.140046 14 C -0.083316 15 C -0.150419 16 H 0.152724 17 H 0.138722 18 H 0.090090 19 H 0.090099 20 H 0.138732 21 H 0.152721 22 H 0.099388 23 H 0.099370 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321091 2 O -0.258677 3 C 0.321153 4 C -0.033888 5 C -0.033364 8 O -0.265277 9 O -0.265268 10 C 0.002451 11 C 0.055184 12 C 0.049435 13 C 0.049441 14 C 0.055416 15 C 0.002302 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8567 Y= -0.0009 Z= -1.9279 Tot= 6.1659 N-N= 4.686301192638D+02 E-N=-8.394635441304D+02 KE=-4.711719420832D+01 1|1|UNPC-CHWS-LAP72|FTS|RAM1|ZDO|C10H10O3|ECM10|07-Dec-2012|0||# opt=( calcfc,ts) freq am1 geom=connectivity||endo opt final||0,1|C,-0.400204 9592,0.2547782118,-0.0188922364|O,0.2825682558,1.4003213627,0.43572598 45|C,-0.4187506594,2.5339688964,-0.0206578106|C,-1.6118076735,2.088292 5817,-0.7923967292|C,-1.6005174202,0.6798440249,-0.7912331279|H,-2.043 905529,2.7289340952,-1.5652586159|H,-2.0218020068,0.0312420315,-1.5634 969979|O,0.0577305798,3.6180334278,0.275257137|O,0.0938235304,-0.82099 09865,0.2784981422|C,-2.7004846032,0.678432869,1.6814445369|C,-3.16271 20637,0.0151620743,0.5468935244|C,-4.2738049509,0.6010107441,-0.255603 1044|C,-4.2863975517,2.1239220788,-0.2569783716|C,-3.1858901969,2.7295 270315,0.5453532392|C,-2.712389365,2.0756123918,1.6805799967|H,-2.1911 783199,0.1274499687,2.4866832533|H,-3.0046897809,-1.0706912931,0.44112 11918|H,-4.2317160567,0.2175347569,-1.3096741499|H,-4.2497525672,2.506 1490211,-1.3117016534|H,-3.0455822885,3.8175930379,0.4376979064|H,-2.2 12517714,2.6361369009,2.4851521298|H,-5.2601495386,2.4844610332,0.1788 656639|H,-5.2410820607,0.2252307393,0.1817640911||Version=EM64W-G09Rev C.01|State=1-A|HF=-0.0515047|RMSD=2.859e-009|RMSF=1.370e-005|Dipole=-2 .3110655,-0.0194737,-0.737082|PG=C01 [X(C10H10O3)]||@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 05:10:44 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\diels alder 2\endo\endo opt final.chk -------------- endo opt final -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4002049592,0.2547782118,-0.0188922364 O,0,0.2825682558,1.4003213627,0.4357259845 C,0,-0.4187506594,2.5339688964,-0.0206578106 C,0,-1.6118076735,2.0882925817,-0.7923967292 C,0,-1.6005174202,0.6798440249,-0.7912331279 H,0,-2.043905529,2.7289340952,-1.5652586159 H,0,-2.0218020068,0.0312420315,-1.5634969979 O,0,0.0577305798,3.6180334278,0.275257137 O,0,0.0938235304,-0.8209909865,0.2784981422 C,0,-2.7004846032,0.678432869,1.6814445369 C,0,-3.1627120637,0.0151620743,0.5468935244 C,0,-4.2738049509,0.6010107441,-0.2556031044 C,0,-4.2863975517,2.1239220788,-0.2569783716 C,0,-3.1858901969,2.7295270315,0.5453532392 C,0,-2.712389365,2.0756123918,1.6805799967 H,0,-2.1911783199,0.1274499687,2.4866832533 H,0,-3.0046897809,-1.0706912931,0.4411211918 H,0,-4.2317160567,0.2175347569,-1.3096741499 H,0,-4.2497525672,2.5061490211,-1.3117016534 H,0,-3.0455822885,3.8175930379,0.4376979064 H,0,-2.212517714,2.6361369009,2.4851521298 H,0,-5.2601495386,2.4844610332,0.1788656639 H,0,-5.2410820607,0.2252307393,0.1817640911 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4893 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.409 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2206 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4085 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(4,13) 2.7279 calculate D2E/DX2 analytically ! ! R10 R(4,14) 2.163 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.7069 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.7209 calculate D2E/DX2 analytically ! ! R13 R(4,20) 2.5611 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.093 calculate D2E/DX2 analytically ! ! R15 R(5,10) 2.7063 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.1617 calculate D2E/DX2 analytically ! ! R17 R(5,12) 2.7276 calculate D2E/DX2 analytically ! ! R18 R(5,17) 2.5602 calculate D2E/DX2 analytically ! ! R19 R(5,18) 2.7213 calculate D2E/DX2 analytically ! ! R20 R(6,13) 2.6658 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.3998 calculate D2E/DX2 analytically ! ! R22 R(7,11) 2.3991 calculate D2E/DX2 analytically ! ! R23 R(7,12) 2.6658 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.3931 calculate D2E/DX2 analytically ! ! R25 R(10,15) 1.3972 calculate D2E/DX2 analytically ! ! R26 R(10,16) 1.1006 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.4906 calculate D2E/DX2 analytically ! ! R28 R(11,17) 1.1024 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.523 calculate D2E/DX2 analytically ! ! R30 R(12,18) 1.1224 calculate D2E/DX2 analytically ! ! R31 R(12,23) 1.1261 calculate D2E/DX2 analytically ! ! R32 R(13,14) 1.4905 calculate D2E/DX2 analytically ! ! R33 R(13,19) 1.1224 calculate D2E/DX2 analytically ! ! R34 R(13,22) 1.1261 calculate D2E/DX2 analytically ! ! R35 R(14,15) 1.393 calculate D2E/DX2 analytically ! ! R36 R(14,20) 1.1023 calculate D2E/DX2 analytically ! ! R37 R(15,21) 1.1006 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.017 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.2211 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.7597 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9653 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 109.0163 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 116.2161 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.7653 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 107.0029 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 120.5172 calculate D2E/DX2 analytically ! ! A10 A(3,4,13) 132.8344 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 100.0085 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 81.5866 calculate D2E/DX2 analytically ! ! A13 A(3,4,19) 146.0678 calculate D2E/DX2 analytically ! ! A14 A(3,4,20) 89.8581 calculate D2E/DX2 analytically ! ! A15 A(5,4,6) 126.151 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 91.1894 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 107.564 calculate D2E/DX2 analytically ! ! A18 A(5,4,15) 89.8751 calculate D2E/DX2 analytically ! ! A19 A(5,4,19) 99.294 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 132.7876 calculate D2E/DX2 analytically ! ! A21 A(6,4,15) 119.2129 calculate D2E/DX2 analytically ! ! A22 A(6,4,19) 52.5325 calculate D2E/DX2 analytically ! ! A23 A(6,4,20) 73.8898 calculate D2E/DX2 analytically ! ! A24 A(13,4,15) 54.6968 calculate D2E/DX2 analytically ! ! A25 A(13,4,20) 49.3093 calculate D2E/DX2 analytically ! ! A26 A(14,4,19) 50.7246 calculate D2E/DX2 analytically ! ! A27 A(15,4,19) 77.3431 calculate D2E/DX2 analytically ! ! A28 A(15,4,20) 48.4515 calculate D2E/DX2 analytically ! ! A29 A(19,4,20) 56.3036 calculate D2E/DX2 analytically ! ! A30 A(1,5,4) 106.9956 calculate D2E/DX2 analytically ! ! A31 A(1,5,7) 120.5122 calculate D2E/DX2 analytically ! ! A32 A(1,5,10) 81.5818 calculate D2E/DX2 analytically ! ! A33 A(1,5,11) 100.0012 calculate D2E/DX2 analytically ! ! A34 A(1,5,12) 132.8314 calculate D2E/DX2 analytically ! ! A35 A(1,5,17) 89.843 calculate D2E/DX2 analytically ! ! A36 A(1,5,18) 146.056 calculate D2E/DX2 analytically ! ! A37 A(4,5,7) 126.1389 calculate D2E/DX2 analytically ! ! A38 A(4,5,10) 89.8865 calculate D2E/DX2 analytically ! ! A39 A(4,5,11) 107.5894 calculate D2E/DX2 analytically ! ! A40 A(4,5,12) 91.2152 calculate D2E/DX2 analytically ! ! A41 A(4,5,17) 132.8218 calculate D2E/DX2 analytically ! ! A42 A(4,5,18) 99.3212 calculate D2E/DX2 analytically ! ! A43 A(7,5,10) 119.2492 calculate D2E/DX2 analytically ! ! A44 A(7,5,17) 73.9156 calculate D2E/DX2 analytically ! ! A45 A(7,5,18) 52.547 calculate D2E/DX2 analytically ! ! A46 A(10,5,12) 54.7041 calculate D2E/DX2 analytically ! ! A47 A(10,5,17) 48.4658 calculate D2E/DX2 analytically ! ! A48 A(10,5,18) 77.3492 calculate D2E/DX2 analytically ! ! A49 A(11,5,18) 50.7248 calculate D2E/DX2 analytically ! ! A50 A(12,5,17) 49.3203 calculate D2E/DX2 analytically ! ! A51 A(17,5,18) 56.307 calculate D2E/DX2 analytically ! ! A52 A(5,10,15) 90.1362 calculate D2E/DX2 analytically ! ! A53 A(5,10,16) 118.7273 calculate D2E/DX2 analytically ! ! A54 A(11,10,15) 118.2133 calculate D2E/DX2 analytically ! ! A55 A(11,10,16) 120.7316 calculate D2E/DX2 analytically ! ! A56 A(15,10,16) 120.3303 calculate D2E/DX2 analytically ! ! A57 A(7,11,10) 123.7391 calculate D2E/DX2 analytically ! ! A58 A(7,11,17) 81.6065 calculate D2E/DX2 analytically ! ! A59 A(10,11,12) 119.9113 calculate D2E/DX2 analytically ! ! A60 A(10,11,17) 119.97 calculate D2E/DX2 analytically ! ! A61 A(12,11,17) 116.2536 calculate D2E/DX2 analytically ! ! A62 A(5,12,13) 88.7981 calculate D2E/DX2 analytically ! ! A63 A(5,12,23) 158.091 calculate D2E/DX2 analytically ! ! A64 A(7,12,13) 102.7245 calculate D2E/DX2 analytically ! ! A65 A(7,12,18) 55.5686 calculate D2E/DX2 analytically ! ! A66 A(7,12,23) 147.6544 calculate D2E/DX2 analytically ! ! A67 A(11,12,13) 113.558 calculate D2E/DX2 analytically ! ! A68 A(11,12,18) 110.0817 calculate D2E/DX2 analytically ! ! A69 A(11,12,23) 107.4591 calculate D2E/DX2 analytically ! ! A70 A(13,12,18) 109.9435 calculate D2E/DX2 analytically ! ! A71 A(13,12,23) 109.0828 calculate D2E/DX2 analytically ! ! A72 A(18,12,23) 106.4352 calculate D2E/DX2 analytically ! ! A73 A(4,13,12) 88.7972 calculate D2E/DX2 analytically ! ! A74 A(4,13,22) 158.1175 calculate D2E/DX2 analytically ! ! A75 A(6,13,12) 102.7345 calculate D2E/DX2 analytically ! ! A76 A(6,13,19) 55.5348 calculate D2E/DX2 analytically ! ! A77 A(6,13,22) 147.6372 calculate D2E/DX2 analytically ! ! A78 A(12,13,14) 113.5596 calculate D2E/DX2 analytically ! ! A79 A(12,13,19) 109.9438 calculate D2E/DX2 analytically ! ! A80 A(12,13,22) 109.0838 calculate D2E/DX2 analytically ! ! A81 A(14,13,19) 110.0812 calculate D2E/DX2 analytically ! ! A82 A(14,13,22) 107.459 calculate D2E/DX2 analytically ! ! A83 A(19,13,22) 106.4326 calculate D2E/DX2 analytically ! ! A84 A(6,14,15) 123.7019 calculate D2E/DX2 analytically ! ! A85 A(6,14,20) 81.5921 calculate D2E/DX2 analytically ! ! A86 A(13,14,15) 119.9281 calculate D2E/DX2 analytically ! ! A87 A(13,14,20) 116.2605 calculate D2E/DX2 analytically ! ! A88 A(15,14,20) 119.9775 calculate D2E/DX2 analytically ! ! A89 A(4,15,10) 90.1023 calculate D2E/DX2 analytically ! ! A90 A(4,15,21) 118.7378 calculate D2E/DX2 analytically ! ! A91 A(10,15,14) 118.2162 calculate D2E/DX2 analytically ! ! A92 A(10,15,21) 120.3269 calculate D2E/DX2 analytically ! ! A93 A(14,15,21) 120.7326 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.5338 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 179.0021 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.3348 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 153.9624 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,10) -86.9525 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) -111.6753 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,12) -107.9404 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,17) -134.8942 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,18) -138.9016 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,4) -179.0789 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,7) -25.4513 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,10) 93.6338 calculate D2E/DX2 analytically ! ! D13 D(9,1,5,11) 68.911 calculate D2E/DX2 analytically ! ! D14 D(9,1,5,12) 72.6459 calculate D2E/DX2 analytically ! ! D15 D(9,1,5,17) 45.6921 calculate D2E/DX2 analytically ! ! D16 D(9,1,5,18) 41.6847 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) 0.5276 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,8) -179.01 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.3179 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -153.9962 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 107.9285 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) 111.6697 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 86.9577 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,19) 138.8868 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,20) 134.8825 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,5) 179.0978 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,6) 25.4195 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,13) -72.6558 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,14) -68.9146 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,15) -93.6266 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,19) -41.6975 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,20) -45.7018 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,1) -0.01 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,7) -151.7243 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,10) 81.1492 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 106.6925 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 135.8412 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,17) 106.211 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,18) 158.3072 calculate D2E/DX2 analytically ! ! D40 D(6,4,5,1) 151.7562 calculate D2E/DX2 analytically ! ! D41 D(6,4,5,7) 0.0419 calculate D2E/DX2 analytically ! ! D42 D(6,4,5,10) -127.0846 calculate D2E/DX2 analytically ! ! D43 D(6,4,5,11) -101.5414 calculate D2E/DX2 analytically ! ! D44 D(6,4,5,12) -72.3926 calculate D2E/DX2 analytically ! ! D45 D(6,4,5,17) -102.0228 calculate D2E/DX2 analytically ! ! D46 D(6,4,5,18) -49.9267 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,1) -135.8552 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,7) 72.4305 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,10) -54.6959 calculate D2E/DX2 analytically ! ! D50 D(13,4,5,11) -29.1527 calculate D2E/DX2 analytically ! ! D51 D(13,4,5,12) -0.004 calculate D2E/DX2 analytically ! ! D52 D(13,4,5,17) -29.6342 calculate D2E/DX2 analytically ! ! D53 D(13,4,5,18) 22.462 calculate D2E/DX2 analytically ! ! D54 D(14,4,5,1) -106.7132 calculate D2E/DX2 analytically ! ! D55 D(14,4,5,7) 101.5725 calculate D2E/DX2 analytically ! ! D56 D(14,4,5,10) -25.554 calculate D2E/DX2 analytically ! ! D57 D(14,4,5,11) -0.0108 calculate D2E/DX2 analytically ! ! D58 D(14,4,5,12) 29.138 calculate D2E/DX2 analytically ! ! D59 D(14,4,5,17) -0.4922 calculate D2E/DX2 analytically ! ! D60 D(14,4,5,18) 51.6039 calculate D2E/DX2 analytically ! ! D61 D(15,4,5,1) -81.1703 calculate D2E/DX2 analytically ! ! D62 D(15,4,5,7) 127.1153 calculate D2E/DX2 analytically ! ! D63 D(15,4,5,10) -0.0111 calculate D2E/DX2 analytically ! ! D64 D(15,4,5,11) 25.5321 calculate D2E/DX2 analytically ! ! D65 D(15,4,5,12) 54.6808 calculate D2E/DX2 analytically ! ! D66 D(15,4,5,17) 25.0506 calculate D2E/DX2 analytically ! ! D67 D(15,4,5,18) 77.1468 calculate D2E/DX2 analytically ! ! D68 D(19,4,5,1) -158.3213 calculate D2E/DX2 analytically ! ! D69 D(19,4,5,7) 49.9644 calculate D2E/DX2 analytically ! ! D70 D(19,4,5,10) -77.1621 calculate D2E/DX2 analytically ! ! D71 D(19,4,5,11) -51.6188 calculate D2E/DX2 analytically ! ! D72 D(19,4,5,12) -22.4701 calculate D2E/DX2 analytically ! ! D73 D(19,4,5,17) -52.1003 calculate D2E/DX2 analytically ! ! D74 D(19,4,5,18) -0.0041 calculate D2E/DX2 analytically ! ! D75 D(20,4,5,1) -106.2409 calculate D2E/DX2 analytically ! ! D76 D(20,4,5,7) 102.0447 calculate D2E/DX2 analytically ! ! D77 D(20,4,5,10) -25.0817 calculate D2E/DX2 analytically ! ! D78 D(20,4,5,11) 0.4615 calculate D2E/DX2 analytically ! ! D79 D(20,4,5,12) 29.6102 calculate D2E/DX2 analytically ! ! D80 D(20,4,5,17) -0.02 calculate D2E/DX2 analytically ! ! D81 D(20,4,5,18) 52.0762 calculate D2E/DX2 analytically ! ! D82 D(3,4,13,12) -114.7074 calculate D2E/DX2 analytically ! ! D83 D(3,4,13,22) 30.8972 calculate D2E/DX2 analytically ! ! D84 D(5,4,13,12) 0.0072 calculate D2E/DX2 analytically ! ! D85 D(5,4,13,22) 145.6117 calculate D2E/DX2 analytically ! ! D86 D(15,4,13,12) -88.9973 calculate D2E/DX2 analytically ! ! D87 D(15,4,13,22) 56.6072 calculate D2E/DX2 analytically ! ! D88 D(20,4,13,12) -151.4197 calculate D2E/DX2 analytically ! ! D89 D(20,4,13,22) -5.8152 calculate D2E/DX2 analytically ! ! D90 D(3,4,15,10) -107.1914 calculate D2E/DX2 analytically ! ! D91 D(3,4,15,21) 18.0373 calculate D2E/DX2 analytically ! ! D92 D(5,4,15,10) 0.0216 calculate D2E/DX2 analytically ! ! D93 D(5,4,15,21) 125.2504 calculate D2E/DX2 analytically ! ! D94 D(6,4,15,10) 132.4494 calculate D2E/DX2 analytically ! ! D95 D(6,4,15,21) -102.3218 calculate D2E/DX2 analytically ! ! D96 D(13,4,15,10) 91.5675 calculate D2E/DX2 analytically ! ! D97 D(13,4,15,21) -143.2037 calculate D2E/DX2 analytically ! ! D98 D(19,4,15,10) 99.5776 calculate D2E/DX2 analytically ! ! D99 D(19,4,15,21) -135.1936 calculate D2E/DX2 analytically ! ! D100 D(20,4,15,10) 155.4698 calculate D2E/DX2 analytically ! ! D101 D(20,4,15,21) -79.3014 calculate D2E/DX2 analytically ! ! D102 D(1,5,10,15) 107.2256 calculate D2E/DX2 analytically ! ! D103 D(1,5,10,16) -18.0259 calculate D2E/DX2 analytically ! ! D104 D(4,5,10,15) 0.0216 calculate D2E/DX2 analytically ! ! D105 D(4,5,10,16) -125.23 calculate D2E/DX2 analytically ! ! D106 D(7,5,10,15) -132.4182 calculate D2E/DX2 analytically ! ! D107 D(7,5,10,16) 102.3303 calculate D2E/DX2 analytically ! ! D108 D(12,5,10,15) -91.5478 calculate D2E/DX2 analytically ! ! D109 D(12,5,10,16) 143.2007 calculate D2E/DX2 analytically ! ! D110 D(17,5,10,15) -155.4556 calculate D2E/DX2 analytically ! ! D111 D(17,5,10,16) 79.2929 calculate D2E/DX2 analytically ! ! D112 D(18,5,10,15) -99.5596 calculate D2E/DX2 analytically ! ! D113 D(18,5,10,16) 135.1889 calculate D2E/DX2 analytically ! ! D114 D(1,5,12,13) 114.7363 calculate D2E/DX2 analytically ! ! D115 D(1,5,12,23) -30.7726 calculate D2E/DX2 analytically ! ! D116 D(4,5,12,13) 0.0072 calculate D2E/DX2 analytically ! ! D117 D(4,5,12,23) -145.5017 calculate D2E/DX2 analytically ! ! D118 D(10,5,12,13) 89.0076 calculate D2E/DX2 analytically ! ! D119 D(10,5,12,23) -56.5013 calculate D2E/DX2 analytically ! ! D120 D(17,5,12,13) 151.4412 calculate D2E/DX2 analytically ! ! D121 D(17,5,12,23) 5.9323 calculate D2E/DX2 analytically ! ! D122 D(4,6,13,14) 55.4898 calculate D2E/DX2 analytically ! ! D123 D(5,7,11,12) 115.267 calculate D2E/DX2 analytically ! ! D124 D(15,10,11,7) 68.7347 calculate D2E/DX2 analytically ! ! D125 D(15,10,11,12) -33.7008 calculate D2E/DX2 analytically ! ! D126 D(15,10,11,17) 169.2513 calculate D2E/DX2 analytically ! ! D127 D(16,10,11,7) -101.5438 calculate D2E/DX2 analytically ! ! D128 D(16,10,11,12) 156.0206 calculate D2E/DX2 analytically ! ! D129 D(16,10,11,17) -1.0273 calculate D2E/DX2 analytically ! ! D130 D(5,10,15,4) -0.0112 calculate D2E/DX2 analytically ! ! D131 D(5,10,15,14) 46.3887 calculate D2E/DX2 analytically ! ! D132 D(5,10,15,21) -123.9338 calculate D2E/DX2 analytically ! ! D133 D(11,10,15,4) -46.3953 calculate D2E/DX2 analytically ! ! D134 D(11,10,15,14) 0.0046 calculate D2E/DX2 analytically ! ! D135 D(11,10,15,21) -170.3178 calculate D2E/DX2 analytically ! ! D136 D(16,10,15,4) 123.9237 calculate D2E/DX2 analytically ! ! D137 D(16,10,15,14) 170.3236 calculate D2E/DX2 analytically ! ! D138 D(16,10,15,21) 0.0012 calculate D2E/DX2 analytically ! ! D139 D(10,11,12,13) 32.2591 calculate D2E/DX2 analytically ! ! D140 D(10,11,12,18) 156.0107 calculate D2E/DX2 analytically ! ! D141 D(10,11,12,23) -88.4725 calculate D2E/DX2 analytically ! ! D142 D(17,11,12,13) -169.8688 calculate D2E/DX2 analytically ! ! D143 D(17,11,12,18) -46.1172 calculate D2E/DX2 analytically ! ! D144 D(17,11,12,23) 69.3996 calculate D2E/DX2 analytically ! ! D145 D(5,12,13,4) -0.0037 calculate D2E/DX2 analytically ! ! D146 D(5,12,13,6) 18.8681 calculate D2E/DX2 analytically ! ! D147 D(5,12,13,14) -47.3162 calculate D2E/DX2 analytically ! ! D148 D(5,12,13,19) 76.5114 calculate D2E/DX2 analytically ! ! D149 D(5,12,13,22) -167.131 calculate D2E/DX2 analytically ! ! D150 D(7,12,13,4) -18.8869 calculate D2E/DX2 analytically ! ! D151 D(7,12,13,6) -0.0151 calculate D2E/DX2 analytically ! ! D152 D(7,12,13,14) -66.1994 calculate D2E/DX2 analytically ! ! D153 D(7,12,13,19) 57.6282 calculate D2E/DX2 analytically ! ! D154 D(7,12,13,22) 173.9858 calculate D2E/DX2 analytically ! ! D155 D(11,12,13,4) 47.2635 calculate D2E/DX2 analytically ! ! D156 D(11,12,13,6) 66.1353 calculate D2E/DX2 analytically ! ! D157 D(11,12,13,14) -0.049 calculate D2E/DX2 analytically ! ! D158 D(11,12,13,19) 123.7787 calculate D2E/DX2 analytically ! ! D159 D(11,12,13,22) -119.8638 calculate D2E/DX2 analytically ! ! D160 D(18,12,13,4) -76.5634 calculate D2E/DX2 analytically ! ! D161 D(18,12,13,6) -57.6916 calculate D2E/DX2 analytically ! ! D162 D(18,12,13,14) -123.8759 calculate D2E/DX2 analytically ! ! D163 D(18,12,13,19) -0.0482 calculate D2E/DX2 analytically ! ! D164 D(18,12,13,22) 116.3093 calculate D2E/DX2 analytically ! ! D165 D(23,12,13,4) 167.0767 calculate D2E/DX2 analytically ! ! D166 D(23,12,13,6) -174.0515 calculate D2E/DX2 analytically ! ! D167 D(23,12,13,14) 119.7641 calculate D2E/DX2 analytically ! ! D168 D(23,12,13,19) -116.4082 calculate D2E/DX2 analytically ! ! D169 D(23,12,13,22) -0.0507 calculate D2E/DX2 analytically ! ! D170 D(12,13,14,15) -32.1814 calculate D2E/DX2 analytically ! ! D171 D(12,13,14,20) 169.8597 calculate D2E/DX2 analytically ! ! D172 D(19,13,14,15) -155.9342 calculate D2E/DX2 analytically ! ! D173 D(19,13,14,20) 46.1069 calculate D2E/DX2 analytically ! ! D174 D(22,13,14,15) 88.5524 calculate D2E/DX2 analytically ! ! D175 D(22,13,14,20) -69.4065 calculate D2E/DX2 analytically ! ! D176 D(6,14,15,10) -68.7159 calculate D2E/DX2 analytically ! ! D177 D(6,14,15,21) 101.5657 calculate D2E/DX2 analytically ! ! D178 D(13,14,15,10) 33.6704 calculate D2E/DX2 analytically ! ! D179 D(13,14,15,21) -156.048 calculate D2E/DX2 analytically ! ! D180 D(20,14,15,10) -169.1917 calculate D2E/DX2 analytically ! ! D181 D(20,14,15,21) 1.0899 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 -0.400205 0.254778 -0.018892 2 8 0 0.282568 1.400321 0.435726 3 6 0 -0.418751 2.533969 -0.020658 4 6 0 -1.611808 2.088293 -0.792397 5 6 0 -1.600517 0.679844 -0.791233 6 1 0 -2.043906 2.728934 -1.565259 7 1 0 -2.021802 0.031242 -1.563497 8 8 0 0.057731 3.618033 0.275257 9 8 0 0.093824 -0.820991 0.278498 10 6 0 -2.700485 0.678433 1.681445 11 6 0 -3.162712 0.015162 0.546894 12 6 0 -4.273805 0.601011 -0.255603 13 6 0 -4.286398 2.123922 -0.256978 14 6 0 -3.185890 2.729527 0.545353 15 6 0 -2.712389 2.075612 1.680580 16 1 0 -2.191178 0.127450 2.486683 17 1 0 -3.004690 -1.070691 0.441121 18 1 0 -4.231716 0.217535 -1.309674 19 1 0 -4.249753 2.506149 -1.311702 20 1 0 -3.045582 3.817593 0.437698 21 1 0 -2.212518 2.636137 2.485152 22 1 0 -5.260150 2.484461 0.178866 23 1 0 -5.241082 0.225231 0.181764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408945 0.000000 3 C 2.279267 1.409004 0.000000 4 C 2.329821 2.360138 1.489159 0.000000 5 C 1.489275 2.360197 2.329836 1.408494 0.000000 6 H 3.348798 3.343895 2.250540 1.092907 2.234833 7 H 2.250633 3.343859 3.348696 2.234759 1.092958 8 O 3.407010 2.234849 1.220572 2.503468 3.538382 9 O 1.220567 2.234854 3.407049 3.538351 2.503522 10 C 2.891698 3.312332 3.398011 3.048411 2.706301 11 C 2.830013 3.714967 3.767735 2.914940 2.161675 12 C 3.896240 4.677325 4.318908 3.096189 2.727559 13 C 4.318898 4.677487 3.896496 2.727888 3.095923 14 C 3.768660 3.716048 2.831196 2.162982 2.915660 15 C 3.398506 3.312922 2.892245 2.706853 3.048654 16 H 3.082484 3.456306 3.901230 3.864316 3.376204 17 H 2.958348 4.112420 4.460257 3.666179 2.560229 18 H 4.043264 4.982386 4.643935 3.260557 2.721345 19 H 4.643172 4.981796 4.042789 2.720852 3.259559 20 H 4.460958 4.113368 2.959396 2.561117 3.666600 21 H 3.901998 3.457288 3.083362 3.376879 3.864754 22 H 5.350669 5.653588 4.845761 3.796143 4.194120 23 H 4.845124 5.652968 5.350339 4.194237 3.795670 6 7 8 9 10 6 H 0.000000 7 H 2.697783 0.000000 8 O 2.931701 4.535476 0.000000 9 O 4.535559 2.931743 4.439172 0.000000 10 C 3.895733 3.377738 4.269235 3.467663 0.000000 11 C 3.616279 2.399100 4.840012 3.372864 1.393122 12 C 3.348986 2.665847 5.305322 4.624233 2.496695 13 C 2.665785 3.348835 4.624618 5.305241 2.891720 14 C 2.399752 3.617056 3.373940 4.840859 2.394433 15 C 3.377746 3.896203 3.468077 4.269775 1.397231 16 H 4.817431 4.054862 4.704484 3.316151 1.100629 17 H 4.402933 2.489743 5.602684 3.112809 2.165728 18 H 3.340504 2.232230 5.698662 4.723465 3.391738 19 H 2.231521 3.339510 4.723255 5.697828 3.834019 20 H 2.490054 4.403335 3.113962 5.603363 3.394160 21 H 4.054981 4.818030 3.316894 4.705344 2.171788 22 H 3.666874 4.420521 5.438210 6.292930 3.474387 23 H 4.420696 3.667060 6.292636 5.437385 2.984806 11 12 13 14 15 11 C 0.000000 12 C 1.490553 0.000000 13 C 2.521061 1.522964 0.000000 14 C 2.714464 2.521046 1.490507 0.000000 15 C 2.394471 2.891587 2.496792 1.393035 0.000000 16 H 2.172388 3.475878 3.987922 3.395441 2.171820 17 H 1.102378 2.211485 3.512218 3.805963 3.394249 18 H 2.151875 1.122449 2.178410 3.293172 3.834374 19 H 3.292575 2.178411 1.122444 2.151826 3.391548 20 H 3.805801 3.512207 2.211497 1.102345 2.165703 21 H 3.395471 3.987779 3.476007 2.172325 1.100634 22 H 3.260694 2.170029 1.126118 2.120595 2.985529 23 H 2.120630 1.126111 2.170011 3.259986 3.473420 16 17 18 19 20 16 H 0.000000 17 H 2.506326 0.000000 18 H 4.310944 2.496078 0.000000 19 H 4.931903 4.173291 2.288686 0.000000 20 H 4.306449 4.888457 4.173804 2.496059 0.000000 21 H 2.508778 4.306527 4.932292 4.310838 2.506373 22 H 4.505564 4.218410 2.900410 1.800878 2.597796 23 H 3.824150 2.597716 1.800907 2.900993 4.217913 21 22 23 21 H 0.000000 22 H 3.824921 0.000000 23 H 4.504472 2.259313 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466876 -1.139519 -0.243163 2 8 0 2.154612 0.000178 0.218612 3 6 0 1.466714 1.139748 -0.243413 4 6 0 0.277313 0.704221 -1.026507 5 6 0 0.277243 -0.704273 -1.026282 6 1 0 -0.142422 1.348841 -1.802867 7 1 0 -0.142074 -1.348942 -1.802898 8 8 0 1.949150 2.219737 0.057708 9 8 0 1.949440 -2.219435 0.057997 10 6 0 -0.845587 -0.698459 1.436092 11 6 0 -1.302601 -1.357225 0.296814 12 6 0 -2.401446 -0.761901 -0.515513 13 6 0 -2.401754 0.761063 -0.515877 14 6 0 -1.303891 1.357239 0.297069 15 6 0 -0.846224 0.698771 1.436152 16 1 0 -0.348227 -1.254068 2.245609 17 1 0 -1.152360 -2.444247 0.191707 18 1 0 -2.352674 -1.145002 -1.569432 19 1 0 -2.352249 1.143684 -1.569932 20 1 0 -1.153827 2.444209 0.191525 21 1 0 -0.349336 1.254710 2.245738 22 1 0 -3.376569 1.129153 -0.088811 23 1 0 -3.375735 -1.130159 -0.087409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577487 0.8582175 0.6510347 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6301192638 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\diels alder 2\endo\endo opt final.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047328926E-01 A.U. after 2 cycles Convg = 0.3303D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.93D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.03D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.52D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55277 -1.45885 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68081 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678909 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258677 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678847 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207164 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206624 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826723 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826740 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265277 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265268 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150274 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083538 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140025 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140046 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.083316 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150419 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847276 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861278 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909910 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.909901 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861268 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847279 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900612 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900630 Mulliken atomic charges: 1 1 C 0.321091 2 O -0.258677 3 C 0.321153 4 C -0.207164 5 C -0.206624 6 H 0.173277 7 H 0.173260 8 O -0.265277 9 O -0.265268 10 C -0.150274 11 C -0.083538 12 C -0.140025 13 C -0.140046 14 C -0.083316 15 C -0.150419 16 H 0.152724 17 H 0.138722 18 H 0.090090 19 H 0.090099 20 H 0.138732 21 H 0.152721 22 H 0.099388 23 H 0.099370 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321091 2 O -0.258677 3 C 0.321153 4 C -0.033888 5 C -0.033364 8 O -0.265277 9 O -0.265268 10 C 0.002451 11 C 0.055184 12 C 0.049435 13 C 0.049441 14 C 0.055416 15 C 0.002302 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.114744 2 O -0.809731 3 C 1.115206 4 C -0.151529 5 C -0.149953 6 H 0.116861 7 H 0.116762 8 O -0.711068 9 O -0.710971 10 C -0.188525 11 C -0.067188 12 C -0.041748 13 C -0.042026 14 C -0.065844 15 C -0.189400 16 H 0.147470 17 H 0.098220 18 H 0.036064 19 H 0.036084 20 H 0.098107 21 H 0.147461 22 H 0.050531 23 H 0.050472 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.114744 2 O -0.809731 3 C 1.115206 4 C -0.034668 5 C -0.033191 6 H 0.000000 7 H 0.000000 8 O -0.711068 9 O -0.710971 10 C -0.041055 11 C 0.031032 12 C 0.044788 13 C 0.044589 14 C 0.032264 15 C -0.041940 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8567 Y= -0.0009 Z= -1.9279 Tot= 6.1659 N-N= 4.686301192638D+02 E-N=-8.394635441272D+02 KE=-4.711719420784D+01 Exact polarizability: 98.584 -0.006 121.590 -0.853 -0.009 82.635 Approx polarizability: 66.324 -0.006 116.025 -0.819 -0.014 72.236 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.5202 -1.1890 -0.6880 -0.0104 0.4847 0.7789 Low frequencies --- 2.2279 62.4723 111.7632 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.5202 62.4723 111.7632 Red. masses -- 6.7040 4.3335 6.8023 Frc consts -- 2.5693 0.0100 0.0501 IR Inten -- 71.5300 1.5341 3.4348 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 0.11 0.00 -0.01 2 8 0.02 0.00 0.03 0.00 -0.07 0.00 0.17 0.00 -0.10 3 6 0.02 0.00 0.01 0.02 -0.02 0.08 0.11 0.00 -0.01 4 6 0.23 -0.12 -0.23 0.02 0.06 0.03 -0.01 0.01 0.17 5 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 -0.01 0.00 0.17 6 1 -0.28 0.12 0.26 0.09 0.10 0.03 -0.04 0.00 0.18 7 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 -0.04 0.02 0.17 8 8 -0.01 0.00 0.00 0.03 -0.05 0.19 0.21 0.00 -0.15 9 8 -0.01 0.00 0.00 -0.03 -0.06 -0.19 0.20 0.01 -0.15 10 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 -0.27 0.00 0.11 11 6 -0.24 -0.07 0.25 0.09 0.03 0.12 -0.12 0.00 0.05 12 6 0.01 0.00 0.00 0.01 -0.11 0.11 -0.04 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 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 -0.13 0.00 0.05 15 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 -0.27 0.00 0.11 16 1 0.22 0.05 -0.10 0.11 0.27 0.09 -0.37 0.00 0.17 17 1 -0.06 -0.02 0.03 0.18 0.04 0.19 -0.11 0.00 0.06 18 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 0.06 0.00 -0.06 19 1 0.08 0.01 0.01 0.07 -0.27 -0.17 0.07 0.00 -0.06 20 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 -0.12 0.00 0.07 21 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 -0.38 0.00 0.17 22 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 -0.09 0.00 -0.17 23 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 -0.09 0.00 -0.17 4 5 6 A A A Frequencies -- 113.6389 166.4081 188.1330 Red. masses -- 7.1840 15.5204 2.2264 Frc consts -- 0.0547 0.2532 0.0464 IR Inten -- 0.2350 0.9931 0.4168 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 2 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 3 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 4 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 5 6 0.02 -0.18 0.06 0.00 0.00 -0.02 -0.01 0.02 0.00 6 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 7 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 8 8 -0.31 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 9 8 0.32 -0.02 -0.16 0.21 0.01 -0.36 0.01 0.04 -0.01 10 6 -0.08 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 11 6 -0.12 0.07 0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03 12 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 13 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 14 6 0.11 0.07 -0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03 15 6 0.07 0.08 -0.03 0.05 0.00 -0.01 0.02 -0.08 0.00 16 1 -0.16 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 17 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 18 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 19 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 20 1 0.23 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 21 1 0.14 0.07 -0.07 0.07 0.00 -0.03 0.00 -0.09 0.02 22 1 0.07 0.16 0.11 0.01 0.00 0.04 0.11 0.24 -0.37 23 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 7 8 9 A A A Frequencies -- 221.8009 241.4543 340.3638 Red. masses -- 4.0736 3.2193 3.0426 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6901 0.6163 0.4166 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 2 8 0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 -0.03 3 6 0.05 0.00 0.05 0.03 0.05 0.02 -0.04 0.00 0.06 4 6 0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 0.14 5 6 0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 6 1 0.04 -0.01 0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 7 1 0.04 0.01 0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 8 8 0.10 -0.02 0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 9 8 0.10 0.02 0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 10 6 0.09 0.00 -0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 11 6 -0.10 0.00 -0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 12 6 -0.22 0.00 0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 13 6 -0.22 0.00 0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 14 6 -0.10 0.00 -0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 15 6 0.09 0.00 -0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 16 1 0.24 0.00 -0.26 -0.24 0.00 0.17 0.31 0.01 -0.14 17 1 -0.14 0.00 -0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 18 1 -0.36 0.00 0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 19 1 -0.36 0.00 0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 20 1 -0.14 0.00 -0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 21 1 0.24 0.00 -0.26 0.23 0.00 -0.17 0.31 0.00 -0.14 22 1 -0.15 0.01 0.21 0.09 -0.13 0.35 -0.03 0.00 -0.34 23 1 -0.15 -0.01 0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 10 11 12 A A A Frequencies -- 392.2933 447.5137 492.4057 Red. masses -- 10.8445 7.7044 2.1134 Frc consts -- 0.9833 0.9091 0.3019 IR Inten -- 18.4946 0.2200 0.3105 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 2 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 3 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 4 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 5 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 6 1 0.20 0.01 0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 7 1 0.20 -0.01 0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 8 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 9 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 10 6 -0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 -0.08 11 6 0.03 0.01 -0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 12 6 -0.05 0.00 0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 13 6 -0.05 0.00 0.05 0.00 0.04 -0.03 0.01 0.01 0.01 14 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 15 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 16 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 17 1 0.10 0.02 -0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 18 1 -0.17 -0.01 0.05 0.03 0.01 0.04 0.14 0.04 -0.02 19 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 20 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 21 1 -0.07 0.00 -0.01 -0.11 0.06 0.02 -0.53 0.06 0.26 22 1 0.01 0.00 0.18 0.02 0.08 -0.01 0.09 0.01 0.19 23 1 0.01 0.00 0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 13 14 15 A A A Frequencies -- 549.6505 583.2098 600.5990 Red. masses -- 6.4136 5.5391 5.4335 Frc consts -- 1.1416 1.1100 1.1548 IR Inten -- 11.8665 0.8275 0.7988 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 2 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 3 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 4 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 5 6 0.19 -0.13 0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 6 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 7 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 8 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 9 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 10 6 0.01 -0.06 0.06 0.10 -0.18 0.17 0.11 0.02 0.19 11 6 0.04 -0.02 0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 12 6 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 13 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 14 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 15 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 16 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 17 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 18 1 0.04 0.05 0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 19 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 20 1 0.03 -0.02 0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 21 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 0.15 0.19 0.00 22 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 23 1 0.08 0.10 0.12 0.19 0.14 0.09 -0.16 -0.13 -0.28 16 17 18 A A A Frequencies -- 677.8475 698.3434 732.2929 Red. masses -- 7.2710 12.1323 5.8990 Frc consts -- 1.9684 3.4860 1.8638 IR Inten -- 6.6251 1.4030 5.9276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 -0.09 -0.05 0.31 2 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 3 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 0.09 -0.05 -0.31 4 6 0.05 -0.03 -0.11 0.11 0.03 0.04 -0.22 0.17 0.11 5 6 0.05 0.03 -0.11 0.11 -0.03 0.04 0.22 0.17 -0.11 6 1 0.31 0.09 -0.15 -0.01 -0.25 -0.14 -0.41 0.19 0.20 7 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 8 8 0.05 -0.06 -0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 9 8 0.05 0.06 -0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 10 6 0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 11 6 0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 0.02 12 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 13 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 14 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 15 6 0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 16 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.00 0.01 17 1 0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 18 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 19 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 20 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 21 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 22 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 23 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 19 20 21 A A A Frequencies -- 773.3414 800.3384 801.8517 Red. masses -- 6.3602 1.2577 1.1394 Frc consts -- 2.2411 0.4747 0.4316 IR Inten -- 2.3039 1.1061 62.3755 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 0.01 0.01 -0.03 5 6 0.01 0.27 0.24 0.01 -0.02 -0.02 0.01 -0.01 -0.03 6 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 0.07 0.01 -0.05 7 1 -0.19 0.26 0.34 0.23 0.03 -0.19 0.07 -0.01 -0.05 8 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.02 0.01 0.01 -0.02 0.06 0.01 -0.01 11 6 -0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 12 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 -0.02 13 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 -0.02 14 6 0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 15 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 0.06 -0.01 -0.01 16 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 -0.40 -0.06 0.22 17 1 0.13 0.05 -0.12 -0.07 -0.05 0.03 -0.39 -0.08 0.27 18 1 0.03 0.00 -0.01 0.35 0.26 -0.02 -0.13 -0.08 0.01 19 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 -0.13 0.08 0.01 20 1 -0.13 0.05 0.12 -0.07 0.05 0.03 -0.39 0.08 0.27 21 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 -0.40 0.06 0.22 22 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 0.03 -0.07 0.12 23 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 0.03 0.08 0.12 22 23 24 A A A Frequencies -- 879.7015 895.8369 974.0086 Red. masses -- 1.5252 1.1395 1.5949 Frc consts -- 0.6954 0.5388 0.8915 IR Inten -- 1.6583 15.7604 0.1915 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 3 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 4 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 5 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 6 1 0.01 0.06 0.00 0.35 -0.09 -0.31 -0.30 0.16 0.31 7 1 -0.02 0.06 0.00 0.35 0.09 -0.31 0.30 0.15 -0.31 8 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.01 0.05 -0.08 -0.05 0.01 0.03 0.10 -0.04 0.03 11 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 12 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 13 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 14 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 15 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 16 1 -0.18 0.01 0.01 0.35 0.05 -0.18 -0.21 -0.05 0.21 17 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.32 0.01 0.15 18 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 19 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 20 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 0.31 0.01 -0.14 21 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 22 1 -0.15 0.02 -0.20 0.01 -0.11 0.09 0.12 -0.03 0.14 23 1 0.15 0.02 0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 25 26 27 A A A Frequencies -- 980.7492 982.9090 995.1624 Red. masses -- 1.3122 1.4263 1.9000 Frc consts -- 0.7437 0.8119 1.1086 IR Inten -- 1.7830 6.1677 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 4 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 5 6 -0.01 0.00 0.02 -0.03 0.00 0.02 0.06 0.01 -0.04 6 1 0.25 -0.18 -0.27 -0.21 0.11 0.21 0.33 -0.15 -0.31 7 1 0.24 0.18 -0.26 0.22 0.12 -0.22 -0.34 -0.15 0.31 8 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.06 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 11 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 -0.01 12 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 13 6 -0.01 0.03 -0.03 -0.02 0.00 0.00 0.00 -0.04 0.08 14 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 15 6 0.05 0.00 0.00 0.11 -0.02 -0.06 -0.04 -0.06 -0.08 16 1 -0.20 -0.01 0.15 0.49 0.03 -0.26 0.10 -0.08 0.02 17 1 0.38 0.05 -0.23 -0.19 -0.03 0.14 -0.27 0.06 0.14 18 1 -0.05 -0.18 0.03 -0.02 -0.03 0.01 -0.24 -0.06 -0.08 19 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 20 1 0.38 -0.05 -0.23 0.20 -0.03 -0.15 0.26 0.06 -0.14 21 1 -0.18 0.00 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 22 1 -0.07 -0.16 0.01 -0.04 -0.02 -0.06 -0.11 -0.13 -0.14 23 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.12 -0.13 0.14 28 29 30 A A A Frequencies -- 1058.7494 1060.4056 1071.3608 Red. masses -- 2.1772 1.6521 1.9849 Frc consts -- 1.4379 1.0945 1.3423 IR Inten -- 1.7686 2.3203 7.1547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 2 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.17 0.00 3 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 4 6 0.03 -0.01 0.05 -0.05 0.02 0.00 0.06 -0.03 0.09 5 6 0.03 0.02 0.05 0.04 0.02 -0.01 -0.06 -0.03 -0.09 6 1 0.05 -0.20 -0.12 0.05 -0.18 -0.22 0.56 0.30 0.08 7 1 0.04 0.19 -0.10 -0.06 -0.19 0.23 -0.56 0.30 -0.08 8 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 9 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 10 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 11 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 12 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 13 6 0.10 -0.14 0.07 0.01 0.00 -0.12 0.03 0.00 -0.04 14 6 -0.07 -0.07 -0.02 -0.03 0.05 0.04 -0.04 -0.01 0.02 15 6 -0.01 0.02 -0.02 0.05 -0.01 0.04 0.02 0.00 0.00 16 1 -0.09 -0.17 -0.08 -0.03 -0.19 -0.17 0.03 0.02 -0.02 17 1 -0.26 0.09 -0.45 -0.21 -0.01 0.09 -0.04 -0.03 0.04 18 1 0.09 0.17 0.05 0.40 -0.13 0.16 0.11 0.04 0.02 19 1 0.07 -0.18 0.04 -0.40 -0.12 -0.16 -0.11 0.04 -0.02 20 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.07 0.04 -0.03 -0.04 21 1 -0.08 0.16 -0.07 0.03 -0.20 0.18 -0.03 0.02 0.02 22 1 0.08 -0.17 0.09 0.11 -0.07 0.20 0.09 0.00 0.15 23 1 0.07 0.16 0.07 -0.11 -0.08 -0.20 -0.09 0.00 -0.15 31 32 33 A A A Frequencies -- 1094.0903 1099.5568 1099.7083 Red. masses -- 1.5980 2.3335 1.7802 Frc consts -- 1.1271 1.6622 1.2685 IR Inten -- 5.1861 7.7962 13.9720 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 0.02 0.00 2 8 0.03 0.00 0.02 0.16 0.00 0.10 0.00 -0.06 0.00 3 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 0.01 0.00 4 6 -0.11 0.03 -0.06 -0.12 -0.01 -0.10 -0.04 0.02 0.01 5 6 -0.11 -0.03 -0.06 -0.12 0.01 -0.10 0.04 0.02 0.00 6 1 0.27 0.55 0.16 -0.43 -0.43 -0.29 0.02 -0.11 -0.14 7 1 0.27 -0.55 0.16 -0.42 0.42 -0.28 -0.01 -0.13 0.15 8 8 0.02 0.05 0.02 0.04 0.07 0.02 0.00 0.02 0.00 9 8 0.02 -0.05 0.02 0.04 -0.06 0.02 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 11 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 12 6 0.03 0.03 0.02 0.01 0.02 0.00 -0.10 0.01 -0.02 13 6 0.03 -0.03 0.02 0.02 -0.02 0.01 0.10 0.01 0.02 14 6 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.08 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 16 1 -0.02 -0.03 -0.01 0.01 -0.01 0.00 0.14 0.34 0.19 17 1 0.03 0.03 -0.16 -0.04 0.00 -0.05 -0.05 -0.11 0.16 18 1 0.06 -0.05 0.05 -0.01 0.04 -0.01 -0.08 0.25 -0.10 19 1 0.06 0.05 0.05 0.00 -0.03 0.00 0.08 0.25 0.10 20 1 0.03 -0.03 -0.16 -0.03 -0.01 -0.06 0.05 -0.11 -0.16 21 1 -0.02 0.03 -0.01 0.00 0.02 -0.01 -0.14 0.34 -0.19 22 1 -0.05 -0.19 -0.01 0.00 -0.02 -0.03 0.23 0.18 0.23 23 1 -0.05 0.19 -0.01 -0.01 0.03 -0.04 -0.23 0.18 -0.22 34 35 36 A A A Frequencies -- 1165.4459 1170.7253 1181.9983 Red. masses -- 1.2126 1.1503 1.2225 Frc consts -- 0.9704 0.9289 1.0063 IR Inten -- 1.6781 1.5658 0.7498 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 6 1 0.12 0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 7 1 0.12 -0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.03 0.04 0.00 0.01 0.00 0.01 -0.02 0.04 11 6 -0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 -0.04 -0.01 12 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 0.02 -0.02 13 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 -0.02 -0.02 14 6 -0.01 0.04 0.02 0.02 0.00 0.00 0.05 0.04 -0.01 15 6 0.02 0.03 0.04 0.00 0.01 0.00 0.01 0.02 0.04 16 1 0.03 -0.01 0.05 0.01 0.05 0.02 0.13 0.38 0.25 17 1 -0.05 -0.03 -0.19 -0.09 0.00 -0.12 -0.28 -0.05 -0.34 18 1 -0.26 0.35 -0.18 -0.05 0.41 -0.09 0.00 -0.11 0.03 19 1 -0.26 -0.35 -0.19 0.05 0.41 0.09 0.00 0.11 0.03 20 1 -0.05 0.03 -0.19 0.09 0.00 0.12 -0.28 0.05 -0.34 21 1 0.03 0.01 0.05 -0.01 0.06 -0.02 0.13 -0.38 0.25 22 1 0.22 0.36 0.16 -0.16 -0.50 -0.07 -0.12 -0.14 -0.11 23 1 0.22 -0.36 0.16 0.16 -0.51 0.07 -0.12 0.14 -0.11 37 38 39 A A A Frequencies -- 1201.5349 1204.0817 1208.8738 Red. masses -- 1.4139 1.1513 3.0546 Frc consts -- 1.2027 0.9834 2.6300 IR Inten -- 1.1248 33.6050 233.5166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 2 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 3 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 4 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 5 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 6 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 7 1 0.07 0.00 -0.04 -0.04 0.08 -0.06 0.32 -0.33 0.16 8 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 10 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 11 6 -0.03 0.08 0.02 0.00 0.01 0.02 0.02 0.00 0.00 12 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 13 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 14 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 15 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 16 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.15 -0.08 17 1 0.14 0.09 0.15 0.33 0.01 0.46 0.19 0.00 0.31 18 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 19 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 20 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.19 0.00 -0.31 21 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 22 1 0.13 0.11 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 23 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4157 1306.5868 1335.6724 Red. masses -- 1.1164 2.8467 1.3216 Frc consts -- 1.0121 2.8633 1.3891 IR Inten -- 2.6943 10.9594 0.0584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 0.04 0.05 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.08 0.04 -0.05 -0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 0.19 0.08 0.16 0.01 0.01 0.01 5 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 -0.01 0.01 -0.01 6 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 -0.03 -0.04 -0.01 7 1 0.03 0.00 -0.02 0.23 -0.56 0.17 0.03 -0.04 0.01 8 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.06 0.04 11 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 -0.02 0.06 12 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 13 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 14 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 -0.02 -0.06 15 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.06 -0.04 16 1 -0.02 -0.04 -0.04 0.01 0.08 0.05 -0.07 -0.39 -0.22 17 1 -0.17 0.01 -0.20 0.05 0.01 0.02 -0.21 -0.02 -0.30 18 1 0.25 -0.39 0.14 0.02 -0.01 0.01 -0.15 0.22 -0.10 19 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 0.15 0.22 0.10 20 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 0.21 -0.02 0.30 21 1 -0.02 0.04 -0.03 -0.01 0.08 -0.05 0.07 -0.39 0.22 22 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 0.11 0.21 0.07 23 1 0.19 -0.35 0.16 0.04 -0.03 0.05 -0.11 0.21 -0.07 43 44 45 A A A Frequencies -- 1391.4572 1391.4712 1403.8805 Red. masses -- 5.6780 1.1814 1.4351 Frc consts -- 6.4772 1.3477 1.6665 IR Inten -- 193.8562 16.3984 10.5039 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.18 0.19 -0.03 -0.02 -0.02 -0.02 -0.01 -0.01 2 8 -0.22 0.00 -0.15 0.03 0.00 0.02 0.01 0.00 0.01 3 6 0.28 -0.18 0.19 -0.03 0.02 -0.02 -0.02 0.01 -0.01 4 6 -0.10 -0.02 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 5 6 -0.09 0.02 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 6 1 -0.17 -0.19 -0.15 0.05 0.04 0.02 0.04 0.02 0.00 7 1 -0.20 0.21 -0.15 -0.01 -0.01 0.02 0.04 -0.02 0.00 8 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.02 -0.02 11 6 0.00 0.02 0.01 -0.01 0.01 -0.01 -0.02 0.04 0.00 12 6 0.00 -0.03 0.00 -0.03 -0.05 -0.02 0.08 -0.08 0.06 13 6 0.04 -0.03 0.02 0.03 -0.05 0.02 0.08 0.08 0.06 14 6 0.01 0.00 0.01 0.01 0.02 0.00 -0.02 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.02 16 1 0.01 0.03 0.01 0.01 0.04 0.03 -0.01 0.04 0.00 17 1 -0.03 0.02 -0.02 -0.02 0.01 -0.01 -0.10 0.04 -0.10 18 1 0.13 0.09 -0.04 0.45 0.24 -0.09 -0.48 -0.12 0.03 19 1 -0.38 0.19 0.06 -0.42 0.23 0.08 -0.48 0.12 0.03 20 1 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.10 -0.04 -0.10 21 1 0.00 0.01 -0.02 -0.01 0.04 -0.02 -0.01 -0.04 0.00 22 1 -0.06 0.21 -0.35 -0.06 0.24 -0.40 -0.11 0.17 -0.42 23 1 0.02 0.08 0.13 0.07 0.26 0.42 -0.11 -0.17 -0.42 46 47 48 A A A Frequencies -- 1408.2525 1441.4144 1480.0056 Red. masses -- 2.0976 2.3166 5.6579 Frc consts -- 2.4509 2.8358 7.3019 IR Inten -- 1.5325 3.1175 98.2116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 6 1 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 7 1 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 -0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 11 6 0.02 -0.05 0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 12 6 -0.03 0.21 -0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 13 6 -0.03 -0.21 -0.02 0.14 0.11 0.11 0.05 0.00 0.02 14 6 0.02 0.05 0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 15 6 0.00 0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 16 1 0.00 -0.07 -0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 17 1 0.18 -0.04 0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 18 1 -0.21 -0.37 0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 19 1 -0.21 0.37 0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 20 1 0.18 0.04 0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 21 1 0.00 0.07 -0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 22 1 0.05 0.34 -0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 23 1 0.05 -0.34 -0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 49 50 51 A A A Frequencies -- 1544.9559 1672.4661 1695.2971 Red. masses -- 4.5396 9.5411 8.4337 Frc consts -- 6.3841 15.7240 14.2811 IR Inten -- 2.7923 13.5356 18.2352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.01 -0.33 -0.03 -0.02 0.01 0.00 5 6 0.01 -0.06 0.00 0.01 0.33 -0.03 0.02 0.00 0.00 6 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 7 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 8 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 11 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.13 -0.34 12 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 13 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 14 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.14 0.34 15 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 16 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 17 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 18 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 19 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 20 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 21 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 22 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -0.04 23 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 0.03 -0.01 0.04 52 53 54 A A A Frequencies -- 2099.3488 2175.7710 2985.5133 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1665 35.9177 5.7041 IR Inten -- 616.7617 199.8611 0.5070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 2 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 4 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 5 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 6 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 8 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 9 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 20 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 -0.20 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 0.20 55 56 57 A A A Frequencies -- 3008.0338 3078.3292 3079.2257 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8565 5.8768 IR Inten -- 11.2814 6.3423 2.0297 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 13 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 19 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.54 20 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 23 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 58 59 60 A A A Frequencies -- 3164.4839 3165.4695 3179.5114 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3611 6.4201 IR Inten -- 49.2689 10.8811 46.0820 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.04 11 6 0.01 -0.06 -0.01 0.01 -0.05 -0.01 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.05 0.01 0.01 0.06 -0.01 0.00 0.01 0.00 15 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.04 16 1 0.08 -0.09 0.13 0.08 -0.09 0.13 0.31 -0.35 0.51 17 1 -0.10 0.74 0.08 -0.09 0.60 0.06 0.02 -0.15 -0.02 18 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.09 0.61 -0.06 -0.10 -0.73 0.08 -0.02 -0.16 0.02 21 1 -0.06 -0.07 -0.10 0.09 0.11 0.15 -0.31 -0.35 -0.51 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3189.8829 3220.1546 3226.9752 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.8705 52.8212 86.2473 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 8 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 0.02 -0.03 0.04 -0.02 0.04 -0.04 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 6 1 0.01 -0.02 0.02 -0.27 0.41 -0.48 0.28 -0.43 0.51 7 1 0.01 0.02 0.02 0.28 0.43 0.51 0.27 0.40 0.49 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 17 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.03 0.00 21 1 0.30 0.34 0.50 0.00 0.00 -0.01 -0.01 -0.01 -0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.898072102.894952772.11231 X 0.99984 0.00000 0.01764 Y 0.00000 1.00000 0.00001 Z -0.01764 -0.00001 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) 0.06036 0.04119 0.03124 Rotational constants (GHZ): 1.25775 0.85822 0.65103 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.9 (Joules/Mol) 116.08865 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.88 160.80 163.50 239.42 270.68 (Kelvin) 319.12 347.40 489.71 564.42 643.87 708.46 790.82 839.11 864.13 975.27 1004.76 1053.60 1112.66 1151.51 1153.68 1265.69 1288.91 1401.38 1411.08 1414.19 1431.81 1523.30 1525.69 1541.45 1574.15 1582.01 1582.23 1676.81 1684.41 1700.63 1728.74 1732.40 1739.30 1784.68 1879.88 1921.73 2001.99 2002.01 2019.87 2026.16 2073.87 2129.40 2222.84 2406.30 2439.15 3020.49 3130.45 4295.48 4327.88 4429.02 4430.31 4552.98 4554.40 4574.60 4589.52 4633.08 4642.89 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148857 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.499 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.557 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 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 0.339493D-68 -68.469169 -157.656087 Total V=0 0.421021D+17 16.624304 38.278874 Vib (Bot) 0.351111D-82 -82.454555 -189.858630 Vib (Bot) 1 0.330454D+01 0.519111 1.195298 Vib (Bot) 2 0.183186D+01 0.262892 0.605331 Vib (Bot) 3 0.180089D+01 0.255487 0.588280 Vib (Bot) 4 0.121244D+01 0.083660 0.192635 Vib (Bot) 5 0.106454D+01 0.027163 0.062545 Vib (Bot) 6 0.891132D+00 -0.050058 -0.115262 Vib (Bot) 7 0.811543D+00 -0.090688 -0.208817 Vib (Bot) 8 0.545423D+00 -0.263266 -0.606193 Vib (Bot) 9 0.456893D+00 -0.340186 -0.783307 Vib (Bot) 10 0.383972D+00 -0.415700 -0.957185 Vib (Bot) 11 0.336019D+00 -0.473636 -1.090588 Vib (Bot) 12 0.285609D+00 -0.544228 -1.253131 Vib (Bot) 13 0.260441D+00 -0.584290 -1.345377 Vib (Bot) 14 0.248465D+00 -0.604735 -1.392454 Vib (V=0) 0.435429D+03 2.638917 6.076331 Vib (V=0) 1 0.384216D+01 0.584575 1.346033 Vib (V=0) 2 0.239887D+01 0.380007 0.874998 Vib (V=0) 3 0.236901D+01 0.374567 0.862472 Vib (V=0) 4 0.181149D+01 0.258036 0.594151 Vib (V=0) 5 0.167612D+01 0.224304 0.516480 Vib (V=0) 6 0.152182D+01 0.182363 0.419907 Vib (V=0) 7 0.145321D+01 0.162327 0.373772 Vib (V=0) 8 0.123992D+01 0.093395 0.215050 Vib (V=0) 9 0.117731D+01 0.070891 0.163234 Vib (V=0) 10 0.113042D+01 0.053241 0.122593 Vib (V=0) 11 0.110242D+01 0.042347 0.097507 Vib (V=0) 12 0.107582D+01 0.031741 0.073086 Vib (V=0) 13 0.106376D+01 0.026845 0.061813 Vib (V=0) 14 0.105833D+01 0.024622 0.056694 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103531D+07 6.015071 13.850213 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008842 0.000013748 -0.000021193 2 8 -0.000002891 0.000003652 -0.000000080 3 6 0.000025624 -0.000008303 0.000001228 4 6 -0.000046806 0.000015754 0.000034379 5 6 0.000008590 -0.000015250 0.000005047 6 1 0.000001421 0.000004947 -0.000001406 7 1 0.000008544 0.000000905 0.000008295 8 8 -0.000002955 -0.000006687 0.000000661 9 8 -0.000001806 0.000001074 0.000004979 10 6 -0.000001871 -0.000000485 -0.000020075 11 6 -0.000029566 -0.000004758 0.000027400 12 6 0.000000400 -0.000003376 -0.000021104 13 6 -0.000012619 0.000005137 -0.000008682 14 6 0.000038561 -0.000013525 -0.000043079 15 6 0.000010308 -0.000010656 -0.000001262 16 1 -0.000002793 -0.000000330 0.000000475 17 1 0.000006627 0.000004073 -0.000000338 18 1 0.000002218 0.000005417 0.000008771 19 1 0.000000480 -0.000001750 0.000002923 20 1 -0.000009431 0.000011873 0.000009833 21 1 -0.000003065 0.000002120 -0.000000997 22 1 0.000001091 -0.000009446 0.000007282 23 1 0.000001096 0.000005865 0.000006941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046806 RMS 0.000013701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012928 RMS 0.000002765 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03020 0.00035 0.00142 0.00268 0.00341 Eigenvalues --- 0.00407 0.00526 0.00557 0.00746 0.00787 Eigenvalues --- 0.00795 0.01015 0.01059 0.01180 0.01238 Eigenvalues --- 0.01251 0.01554 0.01651 0.01718 0.01722 Eigenvalues --- 0.01812 0.02178 0.02211 0.02316 0.02393 Eigenvalues --- 0.03049 0.03168 0.04186 0.04267 0.04568 Eigenvalues --- 0.04730 0.05363 0.06431 0.06440 0.08582 Eigenvalues --- 0.08868 0.08970 0.12746 0.13192 0.18671 Eigenvalues --- 0.18791 0.22076 0.22182 0.25043 0.25993 Eigenvalues --- 0.26433 0.27700 0.27792 0.30494 0.32464 Eigenvalues --- 0.33000 0.33457 0.34064 0.34542 0.35441 Eigenvalues --- 0.36555 0.38325 0.39632 0.41084 0.52752 Eigenvalues --- 0.64335 1.17458 1.18072 Eigenvectors required to have negative eigenvalues: R16 R10 R18 R13 R21 1 -0.33919 -0.33641 -0.21740 -0.21450 -0.15631 R22 R17 R9 D125 D178 1 -0.15421 -0.13249 -0.13173 -0.13138 0.13052 Angle between quadratic step and forces= 63.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021211 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66252 0.00000 0.00000 0.00003 0.00003 2.66255 R2 2.81432 0.00000 0.00000 -0.00009 -0.00009 2.81424 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66263 -0.00001 0.00000 -0.00008 -0.00008 2.66255 R5 2.81410 0.00001 0.00000 0.00013 0.00013 2.81424 R6 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R7 2.66167 0.00001 0.00000 -0.00001 -0.00001 2.66166 R8 2.06529 0.00001 0.00000 0.00004 0.00004 2.06534 R9 5.15496 0.00000 0.00000 -0.00011 -0.00011 5.15485 R10 4.08744 -0.00001 0.00000 -0.00113 -0.00113 4.08632 R11 5.11521 -0.00001 0.00000 -0.00084 -0.00084 5.11437 R12 5.14166 0.00000 0.00000 0.00081 0.00081 5.14248 R13 4.83981 0.00000 0.00000 -0.00056 -0.00056 4.83925 R14 2.06539 -0.00001 0.00000 -0.00005 -0.00005 2.06534 R15 5.11417 0.00000 0.00000 0.00021 0.00021 5.11437 R16 4.08497 0.00001 0.00000 0.00135 0.00135 4.08632 R17 5.15434 0.00000 0.00000 0.00051 0.00051 5.15485 R18 4.83813 0.00000 0.00000 0.00112 0.00112 4.83925 R19 5.14260 0.00000 0.00000 -0.00012 -0.00012 5.14247 R20 5.03760 0.00000 0.00000 -0.00004 -0.00004 5.03756 R21 4.53487 -0.00001 0.00000 -0.00088 -0.00088 4.53400 R22 4.53364 0.00000 0.00000 0.00036 0.00036 4.53400 R23 5.03772 0.00000 0.00000 -0.00016 -0.00016 5.03756 R24 2.63262 -0.00001 0.00000 -0.00013 -0.00013 2.63249 R25 2.64038 -0.00001 0.00000 0.00002 0.00002 2.64040 R26 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R27 2.81674 0.00000 0.00000 -0.00004 -0.00004 2.81670 R28 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08317 R29 2.87798 0.00000 0.00000 0.00000 0.00000 2.87799 R30 2.12112 -0.00001 0.00000 -0.00004 -0.00004 2.12109 R31 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R32 2.81665 0.00000 0.00000 0.00005 0.00005 2.81670 R33 2.12111 0.00000 0.00000 -0.00003 -0.00003 2.12109 R34 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R35 2.63246 0.00000 0.00000 0.00003 0.00003 2.63249 R36 2.08313 0.00001 0.00000 0.00004 0.00004 2.08317 R37 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 A1 1.90271 0.00001 0.00000 0.00002 0.00002 1.90272 A2 2.02844 0.00000 0.00000 -0.00005 -0.00005 2.02839 A3 2.35200 0.00000 0.00000 0.00003 0.00003 2.35203 A4 1.88435 0.00000 0.00000 -0.00002 -0.00002 1.88433 A5 1.90269 0.00000 0.00000 0.00003 0.00003 1.90272 A6 2.02835 0.00000 0.00000 0.00004 0.00004 2.02839 A7 2.35210 0.00000 0.00000 -0.00007 -0.00007 2.35203 A8 1.86755 0.00000 0.00000 -0.00008 -0.00008 1.86748 A9 2.10342 0.00000 0.00000 -0.00013 -0.00013 2.10329 A10 2.31840 0.00000 0.00000 0.00025 0.00025 2.31865 A11 1.74548 0.00000 0.00000 0.00024 0.00024 1.74572 A12 1.42395 0.00000 0.00000 0.00024 0.00024 1.42419 A13 2.54936 0.00000 0.00000 0.00008 0.00008 2.54945 A14 1.56832 0.00000 0.00000 0.00012 0.00012 1.56844 A15 2.20175 0.00000 0.00000 -0.00005 -0.00005 2.20170 A16 1.59156 0.00000 0.00000 0.00022 0.00022 1.59178 A17 1.87735 0.00000 0.00000 0.00023 0.00023 1.87757 A18 1.56862 0.00000 0.00000 0.00010 0.00010 1.56872 A19 1.73301 0.00000 0.00000 0.00023 0.00023 1.73324 A20 2.31758 0.00000 0.00000 0.00027 0.00027 2.31785 A21 2.08066 0.00000 0.00000 0.00016 0.00016 2.08082 A22 0.91687 0.00000 0.00000 0.00003 0.00003 0.91689 A23 1.28962 0.00000 0.00000 0.00006 0.00006 1.28968 A24 0.95464 0.00000 0.00000 0.00008 0.00008 0.95472 A25 0.86061 0.00000 0.00000 0.00006 0.00006 0.86067 A26 0.88531 0.00000 0.00000 -0.00006 -0.00006 0.88526 A27 1.34989 0.00000 0.00000 0.00004 0.00004 1.34993 A28 0.84564 0.00000 0.00000 0.00012 0.00012 0.84576 A29 0.98268 0.00000 0.00000 -0.00002 -0.00002 0.98266 A30 1.86742 0.00000 0.00000 0.00005 0.00005 1.86748 A31 2.10333 0.00000 0.00000 -0.00005 -0.00005 2.10329 A32 1.42387 0.00000 0.00000 0.00032 0.00032 1.42419 A33 1.74535 0.00000 0.00000 0.00037 0.00037 1.74572 A34 2.31834 0.00000 0.00000 0.00031 0.00031 2.31865 A35 1.56806 0.00000 0.00000 0.00038 0.00038 1.56844 A36 2.54916 0.00000 0.00000 0.00029 0.00029 2.54945 A37 2.20154 0.00000 0.00000 0.00017 0.00017 2.20170 A38 1.56881 0.00000 0.00000 -0.00010 -0.00010 1.56872 A39 1.87779 0.00000 0.00000 -0.00022 -0.00022 1.87757 A40 1.59201 0.00000 0.00000 -0.00022 -0.00022 1.59178 A41 2.31818 0.00000 0.00000 -0.00033 -0.00033 2.31785 A42 1.73348 0.00000 0.00000 -0.00024 -0.00024 1.73324 A43 2.08129 0.00000 0.00000 -0.00047 -0.00047 2.08082 A44 1.29007 0.00000 0.00000 -0.00039 -0.00039 1.28968 A45 0.91712 0.00000 0.00000 -0.00023 -0.00023 0.91689 A46 0.95477 0.00000 0.00000 -0.00005 -0.00005 0.95472 A47 0.84589 0.00000 0.00000 -0.00013 -0.00013 0.84576 A48 1.35000 0.00000 0.00000 -0.00007 -0.00007 1.34993 A49 0.88532 0.00000 0.00000 -0.00006 -0.00006 0.88526 A50 0.86080 0.00000 0.00000 -0.00014 -0.00014 0.86067 A51 0.98274 0.00000 0.00000 -0.00008 -0.00008 0.98266 A52 1.57317 0.00000 0.00000 -0.00030 -0.00030 1.57287 A53 2.07218 0.00000 0.00000 0.00002 0.00002 2.07221 A54 2.06321 0.00000 0.00000 0.00005 0.00005 2.06326 A55 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A56 2.10016 0.00000 0.00000 -0.00003 -0.00003 2.10013 A57 2.15965 0.00000 0.00000 -0.00048 -0.00048 2.15917 A58 1.42430 0.00000 0.00000 -0.00005 -0.00005 1.42425 A59 2.09285 0.00000 0.00000 0.00018 0.00018 2.09302 A60 2.09387 0.00000 0.00000 0.00005 0.00005 2.09392 A61 2.02901 0.00000 0.00000 0.00006 0.00006 2.02907 A62 1.54982 0.00000 0.00000 -0.00001 -0.00001 1.54981 A63 2.75921 0.00000 0.00000 0.00022 0.00022 2.75943 A64 1.79288 0.00000 0.00000 0.00011 0.00011 1.79299 A65 0.96986 0.00000 0.00000 -0.00020 -0.00020 0.96966 A66 2.57706 0.00000 0.00000 -0.00005 -0.00005 2.57700 A67 1.98196 0.00000 0.00000 0.00003 0.00003 1.98199 A68 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A69 1.87551 0.00000 0.00000 -0.00005 -0.00005 1.87546 A70 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A71 1.90385 0.00000 0.00000 -0.00008 -0.00008 1.90377 A72 1.85764 0.00000 0.00000 0.00006 0.00006 1.85771 A73 1.54980 0.00000 0.00000 0.00001 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0.00093 2.03091 D165 2.91604 0.00000 0.00000 0.00033 0.00033 2.91636 D166 -3.03777 0.00000 0.00000 0.00040 0.00040 -3.03737 D167 2.09028 0.00000 0.00000 0.00075 0.00075 2.09103 D168 -2.03171 0.00000 0.00000 0.00080 0.00080 -2.03091 D169 -0.00088 0.00000 0.00000 0.00088 0.00088 0.00000 D170 -0.56167 0.00000 0.00000 -0.00053 -0.00053 -0.56220 D171 2.96461 0.00001 0.00000 0.00018 0.00018 2.96480 D172 -2.72157 0.00000 0.00000 -0.00058 -0.00058 -2.72214 D173 0.80472 0.00001 0.00000 0.00014 0.00014 0.80486 D174 1.54553 0.00000 0.00000 -0.00069 -0.00069 1.54484 D175 -1.21137 0.00000 0.00000 0.00003 0.00003 -1.21134 D176 -1.19932 0.00000 0.00000 -0.00028 -0.00028 -1.19960 D177 1.77266 0.00000 0.00000 -0.00024 -0.00024 1.77242 D178 0.58766 0.00000 0.00000 0.00012 0.00012 0.58778 D179 -2.72355 0.00000 0.00000 0.00017 0.00017 -2.72338 D180 -2.95295 -0.00001 0.00000 -0.00062 -0.00062 -2.95357 D181 0.01902 -0.00001 0.00000 -0.00057 -0.00057 0.01845 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-6.961288D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4893 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2206 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4085 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R9 R(4,13) 2.7279 -DE/DX = 0.0 ! ! R10 R(4,14) 2.163 -DE/DX = 0.0 ! ! R11 R(4,15) 2.7069 -DE/DX = 0.0 ! ! R12 R(4,19) 2.7209 -DE/DX = 0.0 ! ! R13 R(4,20) 2.5611 -DE/DX = 0.0 ! ! R14 R(5,7) 1.093 -DE/DX = 0.0 ! ! R15 R(5,10) 2.7063 -DE/DX = 0.0 ! ! R16 R(5,11) 2.1617 -DE/DX = 0.0 ! ! R17 R(5,12) 2.7276 -DE/DX = 0.0 ! ! R18 R(5,17) 2.5602 -DE/DX = 0.0 ! ! R19 R(5,18) 2.7213 -DE/DX = 0.0 ! ! R20 R(6,13) 2.6658 -DE/DX = 0.0 ! ! R21 R(6,14) 2.3998 -DE/DX = 0.0 ! ! R22 R(7,11) 2.3991 -DE/DX = 0.0 ! ! R23 R(7,12) 2.6658 -DE/DX = 0.0 ! ! R24 R(10,11) 1.3931 -DE/DX = 0.0 ! ! R25 R(10,15) 1.3972 -DE/DX = 0.0 ! ! R26 R(10,16) 1.1006 -DE/DX = 0.0 ! ! R27 R(11,12) 1.4906 -DE/DX = 0.0 ! ! R28 R(11,17) 1.1024 -DE/DX = 0.0 ! ! R29 R(12,13) 1.523 -DE/DX = 0.0 ! ! R30 R(12,18) 1.1224 -DE/DX = 0.0 ! ! R31 R(12,23) 1.1261 -DE/DX = 0.0 ! ! R32 R(13,14) 1.4905 -DE/DX = 0.0 ! ! R33 R(13,19) 1.1224 -DE/DX = 0.0 ! ! R34 R(13,22) 1.1261 -DE/DX = 0.0 ! ! R35 R(14,15) 1.393 -DE/DX = 0.0 ! ! R36 R(14,20) 1.1023 -DE/DX = 0.0 ! ! R37 R(15,21) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.017 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.2211 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.7597 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9653 -DE/DX = 0.0 ! ! A5 A(2,3,4) 109.0163 -DE/DX = 0.0 ! ! A6 A(2,3,8) 116.2161 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.7653 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.0029 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.5172 -DE/DX = 0.0 ! ! A10 A(3,4,13) 132.8344 -DE/DX = 0.0 ! ! A11 A(3,4,14) 100.0085 -DE/DX = 0.0 ! ! A12 A(3,4,15) 81.5866 -DE/DX = 0.0 ! ! A13 A(3,4,19) 146.0678 -DE/DX = 0.0 ! ! A14 A(3,4,20) 89.8581 -DE/DX = 0.0 ! ! A15 A(5,4,6) 126.151 -DE/DX = 0.0 ! ! A16 A(5,4,13) 91.1894 -DE/DX = 0.0 ! ! A17 A(5,4,14) 107.564 -DE/DX = 0.0 ! ! A18 A(5,4,15) 89.8751 -DE/DX = 0.0 ! ! A19 A(5,4,19) 99.294 -DE/DX = 0.0 ! ! A20 A(5,4,20) 132.7876 -DE/DX = 0.0 ! ! A21 A(6,4,15) 119.2129 -DE/DX = 0.0 ! ! A22 A(6,4,19) 52.5325 -DE/DX = 0.0 ! ! A23 A(6,4,20) 73.8898 -DE/DX = 0.0 ! ! A24 A(13,4,15) 54.6968 -DE/DX = 0.0 ! ! A25 A(13,4,20) 49.3093 -DE/DX = 0.0 ! ! A26 A(14,4,19) 50.7246 -DE/DX = 0.0 ! ! A27 A(15,4,19) 77.3431 -DE/DX = 0.0 ! ! A28 A(15,4,20) 48.4515 -DE/DX = 0.0 ! ! A29 A(19,4,20) 56.3036 -DE/DX = 0.0 ! ! A30 A(1,5,4) 106.9956 -DE/DX = 0.0 ! ! A31 A(1,5,7) 120.5122 -DE/DX = 0.0 ! ! A32 A(1,5,10) 81.5818 -DE/DX = 0.0 ! ! A33 A(1,5,11) 100.0012 -DE/DX = 0.0 ! ! A34 A(1,5,12) 132.8314 -DE/DX = 0.0 ! ! A35 A(1,5,17) 89.843 -DE/DX = 0.0 ! ! A36 A(1,5,18) 146.056 -DE/DX = 0.0 ! ! A37 A(4,5,7) 126.1389 -DE/DX = 0.0 ! ! A38 A(4,5,10) 89.8865 -DE/DX = 0.0 ! ! A39 A(4,5,11) 107.5894 -DE/DX = 0.0 ! ! A40 A(4,5,12) 91.2152 -DE/DX = 0.0 ! ! A41 A(4,5,17) 132.8218 -DE/DX = 0.0 ! ! A42 A(4,5,18) 99.3212 -DE/DX = 0.0 ! ! A43 A(7,5,10) 119.2492 -DE/DX = 0.0 ! ! A44 A(7,5,17) 73.9156 -DE/DX = 0.0 ! ! A45 A(7,5,18) 52.547 -DE/DX = 0.0 ! ! A46 A(10,5,12) 54.7041 -DE/DX = 0.0 ! ! A47 A(10,5,17) 48.4658 -DE/DX = 0.0 ! ! A48 A(10,5,18) 77.3492 -DE/DX = 0.0 ! ! A49 A(11,5,18) 50.7248 -DE/DX = 0.0 ! ! A50 A(12,5,17) 49.3203 -DE/DX = 0.0 ! ! A51 A(17,5,18) 56.307 -DE/DX = 0.0 ! ! A52 A(5,10,15) 90.1362 -DE/DX = 0.0 ! ! A53 A(5,10,16) 118.7273 -DE/DX = 0.0 ! ! A54 A(11,10,15) 118.2133 -DE/DX = 0.0 ! ! A55 A(11,10,16) 120.7316 -DE/DX = 0.0 ! ! A56 A(15,10,16) 120.3303 -DE/DX = 0.0 ! ! A57 A(7,11,10) 123.7391 -DE/DX = 0.0 ! ! A58 A(7,11,17) 81.6065 -DE/DX = 0.0 ! ! A59 A(10,11,12) 119.9113 -DE/DX = 0.0 ! ! A60 A(10,11,17) 119.97 -DE/DX = 0.0 ! ! A61 A(12,11,17) 116.2536 -DE/DX = 0.0 ! ! A62 A(5,12,13) 88.7981 -DE/DX = 0.0 ! ! A63 A(5,12,23) 158.091 -DE/DX = 0.0 ! ! A64 A(7,12,13) 102.7245 -DE/DX = 0.0 ! ! A65 A(7,12,18) 55.5686 -DE/DX = 0.0 ! ! A66 A(7,12,23) 147.6544 -DE/DX = 0.0 ! ! A67 A(11,12,13) 113.558 -DE/DX = 0.0 ! ! A68 A(11,12,18) 110.0817 -DE/DX = 0.0 ! ! A69 A(11,12,23) 107.4591 -DE/DX = 0.0 ! ! A70 A(13,12,18) 109.9435 -DE/DX = 0.0 ! ! A71 A(13,12,23) 109.0828 -DE/DX = 0.0 ! ! A72 A(18,12,23) 106.4352 -DE/DX = 0.0 ! ! A73 A(4,13,12) 88.7972 -DE/DX = 0.0 ! ! A74 A(4,13,22) 158.1175 -DE/DX = 0.0 ! ! A75 A(6,13,12) 102.7345 -DE/DX = 0.0 ! ! A76 A(6,13,19) 55.5348 -DE/DX = 0.0 ! ! A77 A(6,13,22) 147.6372 -DE/DX = 0.0 ! ! A78 A(12,13,14) 113.5596 -DE/DX = 0.0 ! ! A79 A(12,13,19) 109.9438 -DE/DX = 0.0 ! ! A80 A(12,13,22) 109.0838 -DE/DX = 0.0 ! ! A81 A(14,13,19) 110.0812 -DE/DX = 0.0 ! ! A82 A(14,13,22) 107.459 -DE/DX = 0.0 ! ! A83 A(19,13,22) 106.4326 -DE/DX = 0.0 ! ! A84 A(6,14,15) 123.7019 -DE/DX = 0.0 ! ! A85 A(6,14,20) 81.5921 -DE/DX = 0.0 ! ! A86 A(13,14,15) 119.9281 -DE/DX = 0.0 ! ! A87 A(13,14,20) 116.2605 -DE/DX = 0.0 ! ! A88 A(15,14,20) 119.9775 -DE/DX = 0.0 ! ! A89 A(4,15,10) 90.1023 -DE/DX = 0.0 ! ! A90 A(4,15,21) 118.7378 -DE/DX = 0.0 ! ! A91 A(10,15,14) 118.2162 -DE/DX = 0.0 ! ! A92 A(10,15,21) 120.3269 -DE/DX = 0.0 ! ! A93 A(14,15,21) 120.7326 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.5338 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 179.0021 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.3348 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 153.9624 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) -86.9525 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -111.6753 -DE/DX = 0.0 ! ! D7 D(2,1,5,12) -107.9404 -DE/DX = 0.0 ! ! D8 D(2,1,5,17) -134.8942 -DE/DX = 0.0 ! ! D9 D(2,1,5,18) -138.9016 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) -179.0789 -DE/DX = 0.0 ! ! D11 D(9,1,5,7) -25.4513 -DE/DX = 0.0 ! ! D12 D(9,1,5,10) 93.6338 -DE/DX = 0.0 ! ! D13 D(9,1,5,11) 68.911 -DE/DX = 0.0 ! ! D14 D(9,1,5,12) 72.6459 -DE/DX = 0.0 ! ! D15 D(9,1,5,17) 45.6921 -DE/DX = 0.0 ! ! D16 D(9,1,5,18) 41.6847 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) 0.5276 -DE/DX = 0.0 ! ! D18 D(1,2,3,8) -179.01 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.3179 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -153.9962 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 107.9285 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) 111.6697 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 86.9577 -DE/DX = 0.0 ! ! D24 D(2,3,4,19) 138.8868 -DE/DX = 0.0 ! ! D25 D(2,3,4,20) 134.8825 -DE/DX = 0.0 ! ! D26 D(8,3,4,5) 179.0978 -DE/DX = 0.0 ! ! D27 D(8,3,4,6) 25.4195 -DE/DX = 0.0 ! ! D28 D(8,3,4,13) -72.6558 -DE/DX = 0.0 ! ! D29 D(8,3,4,14) -68.9146 -DE/DX = 0.0 ! ! D30 D(8,3,4,15) -93.6266 -DE/DX = 0.0 ! ! D31 D(8,3,4,19) -41.6975 -DE/DX = 0.0 ! ! D32 D(8,3,4,20) -45.7018 -DE/DX = 0.0 ! ! D33 D(3,4,5,1) -0.01 -DE/DX = 0.0 ! ! D34 D(3,4,5,7) -151.7243 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 81.1492 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 106.6925 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 135.8412 -DE/DX = 0.0 ! ! D38 D(3,4,5,17) 106.211 -DE/DX = 0.0 ! ! D39 D(3,4,5,18) 158.3072 -DE/DX = 0.0 ! ! D40 D(6,4,5,1) 151.7562 -DE/DX = 0.0 ! ! D41 D(6,4,5,7) 0.0419 -DE/DX = 0.0 ! ! D42 D(6,4,5,10) -127.0846 -DE/DX = 0.0 ! ! D43 D(6,4,5,11) -101.5414 -DE/DX = 0.0 ! ! D44 D(6,4,5,12) -72.3926 -DE/DX = 0.0 ! ! D45 D(6,4,5,17) -102.0228 -DE/DX = 0.0 ! ! D46 D(6,4,5,18) -49.9267 -DE/DX = 0.0 ! ! D47 D(13,4,5,1) -135.8552 -DE/DX = 0.0 ! ! D48 D(13,4,5,7) 72.4305 -DE/DX = 0.0 ! ! D49 D(13,4,5,10) -54.6959 -DE/DX = 0.0 ! ! D50 D(13,4,5,11) -29.1527 -DE/DX = 0.0 ! ! D51 D(13,4,5,12) -0.004 -DE/DX = 0.0 ! ! D52 D(13,4,5,17) -29.6342 -DE/DX = 0.0 ! ! D53 D(13,4,5,18) 22.462 -DE/DX = 0.0 ! ! D54 D(14,4,5,1) -106.7132 -DE/DX = 0.0 ! ! D55 D(14,4,5,7) 101.5725 -DE/DX = 0.0 ! ! D56 D(14,4,5,10) -25.554 -DE/DX = 0.0 ! ! D57 D(14,4,5,11) -0.0108 -DE/DX = 0.0 ! ! D58 D(14,4,5,12) 29.138 -DE/DX = 0.0 ! ! D59 D(14,4,5,17) -0.4922 -DE/DX = 0.0 ! ! D60 D(14,4,5,18) 51.6039 -DE/DX = 0.0 ! ! D61 D(15,4,5,1) -81.1703 -DE/DX = 0.0 ! ! D62 D(15,4,5,7) 127.1153 -DE/DX = 0.0 ! ! D63 D(15,4,5,10) -0.0111 -DE/DX = 0.0 ! ! D64 D(15,4,5,11) 25.5321 -DE/DX = 0.0 ! ! D65 D(15,4,5,12) 54.6808 -DE/DX = 0.0 ! ! D66 D(15,4,5,17) 25.0506 -DE/DX = 0.0 ! ! D67 D(15,4,5,18) 77.1468 -DE/DX = 0.0 ! ! D68 D(19,4,5,1) -158.3213 -DE/DX = 0.0 ! ! D69 D(19,4,5,7) 49.9644 -DE/DX = 0.0 ! ! D70 D(19,4,5,10) -77.1621 -DE/DX = 0.0 ! ! D71 D(19,4,5,11) -51.6188 -DE/DX = 0.0 ! ! D72 D(19,4,5,12) -22.4701 -DE/DX = 0.0 ! ! D73 D(19,4,5,17) -52.1003 -DE/DX = 0.0 ! ! D74 D(19,4,5,18) -0.0041 -DE/DX = 0.0 ! ! D75 D(20,4,5,1) -106.2409 -DE/DX = 0.0 ! ! D76 D(20,4,5,7) 102.0447 -DE/DX = 0.0 ! ! D77 D(20,4,5,10) -25.0817 -DE/DX = 0.0 ! ! D78 D(20,4,5,11) 0.4615 -DE/DX = 0.0 ! ! D79 D(20,4,5,12) 29.6102 -DE/DX = 0.0 ! ! D80 D(20,4,5,17) -0.02 -DE/DX = 0.0 ! ! D81 D(20,4,5,18) 52.0762 -DE/DX = 0.0 ! ! D82 D(3,4,13,12) -114.7074 -DE/DX = 0.0 ! ! D83 D(3,4,13,22) 30.8972 -DE/DX = 0.0 ! ! D84 D(5,4,13,12) 0.0072 -DE/DX = 0.0 ! ! D85 D(5,4,13,22) 145.6117 -DE/DX = 0.0 ! ! D86 D(15,4,13,12) -88.9973 -DE/DX = 0.0 ! ! D87 D(15,4,13,22) 56.6072 -DE/DX = 0.0 ! ! D88 D(20,4,13,12) -151.4197 -DE/DX = 0.0 ! ! D89 D(20,4,13,22) -5.8152 -DE/DX = 0.0 ! ! D90 D(3,4,15,10) -107.1914 -DE/DX = 0.0 ! ! D91 D(3,4,15,21) 18.0373 -DE/DX = 0.0 ! ! D92 D(5,4,15,10) 0.0216 -DE/DX = 0.0 ! ! D93 D(5,4,15,21) 125.2504 -DE/DX = 0.0 ! ! D94 D(6,4,15,10) 132.4494 -DE/DX = 0.0 ! ! D95 D(6,4,15,21) -102.3218 -DE/DX = 0.0 ! ! D96 D(13,4,15,10) 91.5675 -DE/DX = 0.0 ! ! D97 D(13,4,15,21) -143.2037 -DE/DX = 0.0 ! ! D98 D(19,4,15,10) 99.5776 -DE/DX = 0.0 ! ! D99 D(19,4,15,21) -135.1936 -DE/DX = 0.0 ! ! D100 D(20,4,15,10) 155.4698 -DE/DX = 0.0 ! ! D101 D(20,4,15,21) -79.3014 -DE/DX = 0.0 ! ! D102 D(1,5,10,15) 107.2256 -DE/DX = 0.0 ! ! D103 D(1,5,10,16) -18.0259 -DE/DX = 0.0 ! ! D104 D(4,5,10,15) 0.0216 -DE/DX = 0.0 ! ! D105 D(4,5,10,16) -125.23 -DE/DX = 0.0 ! ! D106 D(7,5,10,15) -132.4182 -DE/DX = 0.0 ! ! D107 D(7,5,10,16) 102.3303 -DE/DX = 0.0 ! ! D108 D(12,5,10,15) -91.5478 -DE/DX = 0.0 ! ! D109 D(12,5,10,16) 143.2007 -DE/DX = 0.0 ! ! D110 D(17,5,10,15) -155.4556 -DE/DX = 0.0 ! ! D111 D(17,5,10,16) 79.2929 -DE/DX = 0.0 ! ! D112 D(18,5,10,15) -99.5596 -DE/DX = 0.0 ! ! D113 D(18,5,10,16) 135.1889 -DE/DX = 0.0 ! ! D114 D(1,5,12,13) 114.7363 -DE/DX = 0.0 ! ! D115 D(1,5,12,23) -30.7726 -DE/DX = 0.0 ! ! D116 D(4,5,12,13) 0.0072 -DE/DX = 0.0 ! ! D117 D(4,5,12,23) -145.5017 -DE/DX = 0.0 ! ! D118 D(10,5,12,13) 89.0076 -DE/DX = 0.0 ! ! D119 D(10,5,12,23) -56.5013 -DE/DX = 0.0 ! ! D120 D(17,5,12,13) 151.4412 -DE/DX = 0.0 ! ! D121 D(17,5,12,23) 5.9323 -DE/DX = 0.0 ! ! D122 D(4,6,13,14) 55.4898 -DE/DX = 0.0 ! ! D123 D(5,7,11,12) 115.267 -DE/DX = 0.0 ! ! D124 D(15,10,11,7) 68.7347 -DE/DX = 0.0 ! ! D125 D(15,10,11,12) -33.7008 -DE/DX = 0.0 ! ! D126 D(15,10,11,17) 169.2513 -DE/DX = 0.0 ! ! D127 D(16,10,11,7) -101.5438 -DE/DX = 0.0 ! ! D128 D(16,10,11,12) 156.0206 -DE/DX = 0.0 ! ! D129 D(16,10,11,17) -1.0273 -DE/DX = 0.0 ! ! D130 D(5,10,15,4) -0.0112 -DE/DX = 0.0 ! ! D131 D(5,10,15,14) 46.3887 -DE/DX = 0.0 ! ! D132 D(5,10,15,21) -123.9338 -DE/DX = 0.0 ! ! D133 D(11,10,15,4) -46.3953 -DE/DX = 0.0 ! ! D134 D(11,10,15,14) 0.0046 -DE/DX = 0.0 ! ! D135 D(11,10,15,21) -170.3178 -DE/DX = 0.0 ! ! D136 D(16,10,15,4) 123.9237 -DE/DX = 0.0 ! ! D137 D(16,10,15,14) 170.3236 -DE/DX = 0.0 ! ! D138 D(16,10,15,21) 0.0012 -DE/DX = 0.0 ! ! D139 D(10,11,12,13) 32.2591 -DE/DX = 0.0 ! ! D140 D(10,11,12,18) 156.0107 -DE/DX = 0.0 ! ! D141 D(10,11,12,23) -88.4725 -DE/DX = 0.0 ! ! D142 D(17,11,12,13) -169.8688 -DE/DX = 0.0 ! ! D143 D(17,11,12,18) -46.1172 -DE/DX = 0.0 ! ! D144 D(17,11,12,23) 69.3996 -DE/DX = 0.0 ! ! D145 D(5,12,13,4) -0.0037 -DE/DX = 0.0 ! ! D146 D(5,12,13,6) 18.8681 -DE/DX = 0.0 ! ! D147 D(5,12,13,14) -47.3162 -DE/DX = 0.0 ! ! D148 D(5,12,13,19) 76.5114 -DE/DX = 0.0 ! ! D149 D(5,12,13,22) -167.131 -DE/DX = 0.0 ! ! D150 D(7,12,13,4) -18.8869 -DE/DX = 0.0 ! ! D151 D(7,12,13,6) -0.0151 -DE/DX = 0.0 ! ! D152 D(7,12,13,14) -66.1994 -DE/DX = 0.0 ! ! D153 D(7,12,13,19) 57.6282 -DE/DX = 0.0 ! ! D154 D(7,12,13,22) 173.9858 -DE/DX = 0.0 ! ! D155 D(11,12,13,4) 47.2635 -DE/DX = 0.0 ! ! D156 D(11,12,13,6) 66.1353 -DE/DX = 0.0 ! ! D157 D(11,12,13,14) -0.049 -DE/DX = 0.0 ! ! D158 D(11,12,13,19) 123.7787 -DE/DX = 0.0 ! ! D159 D(11,12,13,22) -119.8638 -DE/DX = 0.0 ! ! D160 D(18,12,13,4) -76.5634 -DE/DX = 0.0 ! ! D161 D(18,12,13,6) -57.6916 -DE/DX = 0.0 ! ! D162 D(18,12,13,14) -123.8759 -DE/DX = 0.0 ! ! D163 D(18,12,13,19) -0.0482 -DE/DX = 0.0 ! ! D164 D(18,12,13,22) 116.3093 -DE/DX = 0.0 ! ! D165 D(23,12,13,4) 167.0767 -DE/DX = 0.0 ! ! D166 D(23,12,13,6) -174.0515 -DE/DX = 0.0 ! ! D167 D(23,12,13,14) 119.7641 -DE/DX = 0.0 ! ! D168 D(23,12,13,19) -116.4082 -DE/DX = 0.0 ! ! D169 D(23,12,13,22) -0.0507 -DE/DX = 0.0 ! ! D170 D(12,13,14,15) -32.1814 -DE/DX = 0.0 ! ! D171 D(12,13,14,20) 169.8597 -DE/DX = 0.0 ! ! D172 D(19,13,14,15) -155.9342 -DE/DX = 0.0 ! ! D173 D(19,13,14,20) 46.1069 -DE/DX = 0.0 ! ! D174 D(22,13,14,15) 88.5524 -DE/DX = 0.0 ! ! D175 D(22,13,14,20) -69.4065 -DE/DX = 0.0 ! ! D176 D(6,14,15,10) -68.7159 -DE/DX = 0.0 ! ! D177 D(6,14,15,21) 101.5657 -DE/DX = 0.0 ! ! D178 D(13,14,15,10) 33.6704 -DE/DX = 0.0 ! ! D179 D(13,14,15,21) -156.048 -DE/DX = 0.0 ! ! D180 D(20,14,15,10) -169.1917 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 05:11:01 2012.