Entering Link 1 = C:\G09W\l1.exe PID= 4160. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 14-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\nf710\Chem labs\COMP 3\Project\EXOHF631GNFDA_NEW.chk ---------------------------------------------------- # opt=noeigen freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- Exo TS HF B3YLP 631G op freq ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.48621 -1.1386 -0.19395 C 1.48623 1.1386 -0.19396 O 2.03586 0. 0.40767 O 1.87688 2.24263 0.07725 O 1.87684 -2.24264 0.07726 C -1.03445 0.77915 1.44415 C -1.03448 -0.7792 1.44412 H -0.07948 1.18307 1.79154 H -1.78259 1.14062 2.16183 H -0.07956 -1.18317 1.79157 H -1.7827 -1.14065 2.16173 C -2.33308 -0.70169 -0.70113 H -2.87056 -1.23975 -1.47874 C -2.3331 0.70172 -0.70109 H -2.87059 1.23982 -1.47867 C -1.41037 -1.36722 0.1 H -1.28436 -2.44232 -0.00417 C -1.4104 1.36724 0.10007 H -1.2844 2.44235 -0.00406 C 0.41372 -0.69899 -1.11327 H 0.12673 -1.33963 -1.93419 C 0.41374 0.69899 -1.11328 H 0.12673 1.33964 -1.93419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4002 estimate D2E/DX2 ! ! R2 R(1,5) 1.2021 estimate D2E/DX2 ! ! R3 R(1,10) 2.529 estimate D2E/DX2 ! ! R4 R(1,16) 2.9204 estimate D2E/DX2 ! ! R5 R(1,20) 1.4794 estimate D2E/DX2 ! ! R6 R(2,3) 1.4002 estimate D2E/DX2 ! ! R7 R(2,4) 1.2021 estimate D2E/DX2 ! ! R8 R(2,8) 2.529 estimate D2E/DX2 ! ! R9 R(2,18) 2.9205 estimate D2E/DX2 ! ! R10 R(2,22) 1.4794 estimate D2E/DX2 ! ! R11 R(3,8) 2.7909 estimate D2E/DX2 ! ! R12 R(3,10) 2.7911 estimate D2E/DX2 ! ! R13 R(4,8) 2.8087 estimate D2E/DX2 ! ! R14 R(5,10) 2.8087 estimate D2E/DX2 ! ! R15 R(6,7) 1.5583 estimate D2E/DX2 ! ! R16 R(6,8) 1.0935 estimate D2E/DX2 ! ! R17 R(6,9) 1.0979 estimate D2E/DX2 ! ! R18 R(6,18) 1.5145 estimate D2E/DX2 ! ! R19 R(6,22) 2.9401 estimate D2E/DX2 ! ! R20 R(7,10) 1.0935 estimate D2E/DX2 ! ! R21 R(7,11) 1.0979 estimate D2E/DX2 ! ! R22 R(7,16) 1.5145 estimate D2E/DX2 ! ! R23 R(7,20) 2.9401 estimate D2E/DX2 ! ! R24 R(12,13) 1.0877 estimate D2E/DX2 ! ! R25 R(12,14) 1.4034 estimate D2E/DX2 ! ! R26 R(12,16) 1.3915 estimate D2E/DX2 ! ! R27 R(12,20) 2.7776 estimate D2E/DX2 ! ! R28 R(12,21) 2.8245 estimate D2E/DX2 ! ! R29 R(14,15) 1.0877 estimate D2E/DX2 ! ! R30 R(14,18) 1.3914 estimate D2E/DX2 ! ! R31 R(14,22) 2.7776 estimate D2E/DX2 ! ! R32 R(14,23) 2.8246 estimate D2E/DX2 ! ! R33 R(16,17) 1.0875 estimate D2E/DX2 ! ! R34 R(16,20) 2.2904 estimate D2E/DX2 ! ! R35 R(16,21) 2.5498 estimate D2E/DX2 ! ! R36 R(17,20) 2.6745 estimate D2E/DX2 ! ! R37 R(18,19) 1.0875 estimate D2E/DX2 ! ! R38 R(18,22) 2.2905 estimate D2E/DX2 ! ! R39 R(18,23) 2.5498 estimate D2E/DX2 ! ! R40 R(19,22) 2.6746 estimate D2E/DX2 ! ! R41 R(20,21) 1.0801 estimate D2E/DX2 ! ! R42 R(20,22) 1.398 estimate D2E/DX2 ! ! R43 R(22,23) 1.0801 estimate D2E/DX2 ! ! A1 A(3,1,5) 121.49 estimate D2E/DX2 ! ! A2 A(3,1,16) 114.1901 estimate D2E/DX2 ! ! A3 A(3,1,20) 108.0559 estimate D2E/DX2 ! ! A4 A(5,1,16) 103.1616 estimate D2E/DX2 ! ! A5 A(5,1,20) 130.4427 estimate D2E/DX2 ! ! A6 A(10,1,16) 46.015 estimate D2E/DX2 ! ! A7 A(10,1,20) 92.5376 estimate D2E/DX2 ! ! A8 A(3,2,4) 121.4895 estimate D2E/DX2 ! ! A9 A(3,2,18) 114.1887 estimate D2E/DX2 ! ! A10 A(3,2,22) 108.0559 estimate D2E/DX2 ! ! A11 A(4,2,18) 103.1618 estimate D2E/DX2 ! ! A12 A(4,2,22) 130.4433 estimate D2E/DX2 ! ! A13 A(8,2,18) 46.0146 estimate D2E/DX2 ! ! A14 A(8,2,22) 92.5379 estimate D2E/DX2 ! ! A15 A(1,3,2) 108.8176 estimate D2E/DX2 ! ! A16 A(1,3,8) 105.0835 estimate D2E/DX2 ! ! A17 A(2,3,10) 105.085 estimate D2E/DX2 ! ! A18 A(8,3,10) 50.1624 estimate D2E/DX2 ! ! A19 A(7,6,8) 111.6781 estimate D2E/DX2 ! ! A20 A(7,6,9) 109.2218 estimate D2E/DX2 ! ! A21 A(7,6,18) 112.8474 estimate D2E/DX2 ! ! A22 A(7,6,22) 88.4375 estimate D2E/DX2 ! ! A23 A(8,6,9) 105.4151 estimate D2E/DX2 ! ! A24 A(8,6,18) 110.8113 estimate D2E/DX2 ! ! A25 A(8,6,22) 81.735 estimate D2E/DX2 ! ! A26 A(9,6,18) 106.4466 estimate D2E/DX2 ! ! A27 A(9,6,22) 155.9528 estimate D2E/DX2 ! ! A28 A(6,7,10) 111.6785 estimate D2E/DX2 ! ! A29 A(6,7,11) 109.2216 estimate D2E/DX2 ! ! A30 A(6,7,16) 112.8475 estimate D2E/DX2 ! ! A31 A(6,7,20) 88.4369 estimate D2E/DX2 ! ! A32 A(10,7,11) 105.4152 estimate D2E/DX2 ! ! A33 A(10,7,16) 110.8112 estimate D2E/DX2 ! ! A34 A(10,7,20) 81.7388 estimate D2E/DX2 ! ! A35 A(11,7,16) 106.4462 estimate D2E/DX2 ! ! A36 A(11,7,20) 155.9506 estimate D2E/DX2 ! ! A37 A(2,8,6) 106.5445 estimate D2E/DX2 ! ! A38 A(3,8,4) 47.883 estimate D2E/DX2 ! ! A39 A(3,8,6) 110.3529 estimate D2E/DX2 ! ! A40 A(4,8,6) 123.623 estimate D2E/DX2 ! ! A41 A(1,10,7) 106.5403 estimate D2E/DX2 ! ! A42 A(3,10,5) 47.8819 estimate D2E/DX2 ! ! A43 A(3,10,7) 110.3476 estimate D2E/DX2 ! ! A44 A(5,10,7) 123.62 estimate D2E/DX2 ! ! A45 A(13,12,14) 119.65 estimate D2E/DX2 ! ! A46 A(13,12,16) 120.1779 estimate D2E/DX2 ! ! A47 A(13,12,20) 112.5243 estimate D2E/DX2 ! ! A48 A(13,12,21) 90.373 estimate D2E/DX2 ! ! A49 A(14,12,16) 118.5739 estimate D2E/DX2 ! ! A50 A(14,12,20) 89.9452 estimate D2E/DX2 ! ! A51 A(14,12,21) 103.0545 estimate D2E/DX2 ! ! A52 A(12,14,15) 119.6499 estimate D2E/DX2 ! ! A53 A(12,14,18) 118.5742 estimate D2E/DX2 ! ! A54 A(12,14,22) 89.9428 estimate D2E/DX2 ! ! A55 A(12,14,23) 103.0513 estimate D2E/DX2 ! ! A56 A(15,14,18) 120.1777 estimate D2E/DX2 ! ! A57 A(15,14,22) 112.525 estimate D2E/DX2 ! ! A58 A(15,14,23) 90.374 estimate D2E/DX2 ! ! A59 A(1,16,7) 79.2089 estimate D2E/DX2 ! ! A60 A(1,16,12) 124.2168 estimate D2E/DX2 ! ! A61 A(1,16,17) 87.2961 estimate D2E/DX2 ! ! A62 A(1,16,21) 47.2297 estimate D2E/DX2 ! ! A63 A(7,16,12) 119.331 estimate D2E/DX2 ! ! A64 A(7,16,17) 116.1102 estimate D2E/DX2 ! ! A65 A(7,16,21) 123.6571 estimate D2E/DX2 ! ! A66 A(12,16,17) 119.6403 estimate D2E/DX2 ! ! A67 A(17,16,21) 82.2084 estimate D2E/DX2 ! ! A68 A(2,18,6) 79.2072 estimate D2E/DX2 ! ! A69 A(2,18,14) 124.2145 estimate D2E/DX2 ! ! A70 A(2,18,19) 87.2965 estimate D2E/DX2 ! ! A71 A(2,18,23) 47.2285 estimate D2E/DX2 ! ! A72 A(6,18,14) 119.3322 estimate D2E/DX2 ! ! A73 A(6,18,19) 116.1104 estimate D2E/DX2 ! ! A74 A(6,18,23) 123.6537 estimate D2E/DX2 ! ! A75 A(14,18,19) 119.6406 estimate D2E/DX2 ! ! A76 A(19,18,23) 82.21 estimate D2E/DX2 ! ! A77 A(1,20,7) 78.9569 estimate D2E/DX2 ! ! A78 A(1,20,12) 128.6399 estimate D2E/DX2 ! ! A79 A(1,20,17) 90.5091 estimate D2E/DX2 ! ! A80 A(1,20,21) 119.2523 estimate D2E/DX2 ! ! A81 A(1,20,22) 107.2865 estimate D2E/DX2 ! ! A82 A(7,20,12) 51.9596 estimate D2E/DX2 ! ! A83 A(7,20,17) 46.2707 estimate D2E/DX2 ! ! A84 A(7,20,21) 120.9329 estimate D2E/DX2 ! ! A85 A(7,20,22) 91.5642 estimate D2E/DX2 ! ! A86 A(12,20,17) 46.3651 estimate D2E/DX2 ! ! A87 A(12,20,22) 90.0567 estimate D2E/DX2 ! ! A88 A(16,20,22) 106.9642 estimate D2E/DX2 ! ! A89 A(17,20,21) 76.1053 estimate D2E/DX2 ! ! A90 A(17,20,22) 130.6818 estimate D2E/DX2 ! ! A91 A(21,20,22) 126.3778 estimate D2E/DX2 ! ! A92 A(2,22,6) 78.9564 estimate D2E/DX2 ! ! A93 A(2,22,14) 128.6387 estimate D2E/DX2 ! ! A94 A(2,22,19) 90.5083 estimate D2E/DX2 ! ! A95 A(2,22,20) 107.287 estimate D2E/DX2 ! ! A96 A(2,22,23) 119.253 estimate D2E/DX2 ! ! A97 A(6,22,14) 51.9591 estimate D2E/DX2 ! ! A98 A(6,22,19) 46.2698 estimate D2E/DX2 ! ! A99 A(6,22,20) 91.5614 estimate D2E/DX2 ! ! A100 A(6,22,23) 120.9325 estimate D2E/DX2 ! ! A101 A(14,22,19) 46.3639 estimate D2E/DX2 ! ! A102 A(14,22,20) 90.0553 estimate D2E/DX2 ! ! A103 A(18,22,20) 106.9616 estimate D2E/DX2 ! ! A104 A(19,22,20) 130.6783 estimate D2E/DX2 ! ! A105 A(19,22,23) 76.1059 estimate D2E/DX2 ! ! A106 A(20,22,23) 126.3788 estimate D2E/DX2 ! ! D1 D(5,1,3,2) 174.0938 estimate D2E/DX2 ! ! D2 D(5,1,3,8) -118.1001 estimate D2E/DX2 ! ! D3 D(16,1,3,2) -61.3026 estimate D2E/DX2 ! ! D4 D(16,1,3,8) 6.5034 estimate D2E/DX2 ! ! D5 D(20,1,3,2) -7.0129 estimate D2E/DX2 ! ! D6 D(20,1,3,8) 60.7931 estimate D2E/DX2 ! ! D7 D(16,1,10,7) -28.2632 estimate D2E/DX2 ! ! D8 D(20,1,10,7) -5.7355 estimate D2E/DX2 ! ! D9 D(3,1,16,7) -36.7711 estimate D2E/DX2 ! ! D10 D(3,1,16,12) 81.4866 estimate D2E/DX2 ! ! D11 D(3,1,16,17) -153.9985 estimate D2E/DX2 ! ! D12 D(3,1,16,21) 124.1188 estimate D2E/DX2 ! ! D13 D(5,1,16,7) 97.1068 estimate D2E/DX2 ! ! D14 D(5,1,16,12) -144.6356 estimate D2E/DX2 ! ! D15 D(5,1,16,17) -20.1206 estimate D2E/DX2 ! ! D16 D(5,1,16,21) -102.0034 estimate D2E/DX2 ! ! D17 D(10,1,16,7) 19.4904 estimate D2E/DX2 ! ! D18 D(10,1,16,12) 137.7481 estimate D2E/DX2 ! ! D19 D(10,1,16,17) -97.737 estimate D2E/DX2 ! ! D20 D(10,1,16,21) -179.6197 estimate D2E/DX2 ! ! D21 D(3,1,20,7) -83.9203 estimate D2E/DX2 ! ! D22 D(3,1,20,12) -100.2159 estimate D2E/DX2 ! ! D23 D(3,1,20,17) -129.0054 estimate D2E/DX2 ! ! D24 D(3,1,20,21) 156.675 estimate D2E/DX2 ! ! D25 D(3,1,20,22) 4.2684 estimate D2E/DX2 ! ! D26 D(5,1,20,7) 94.8395 estimate D2E/DX2 ! ! D27 D(5,1,20,12) 78.544 estimate D2E/DX2 ! ! D28 D(5,1,20,17) 49.7544 estimate D2E/DX2 ! ! D29 D(5,1,20,21) -24.5652 estimate D2E/DX2 ! ! D30 D(5,1,20,22) -176.9717 estimate D2E/DX2 ! ! D31 D(10,1,20,7) 2.0805 estimate D2E/DX2 ! ! D32 D(10,1,20,12) -14.215 estimate D2E/DX2 ! ! D33 D(10,1,20,17) -43.0046 estimate D2E/DX2 ! ! D34 D(10,1,20,21) -117.3242 estimate D2E/DX2 ! ! D35 D(10,1,20,22) 90.2693 estimate D2E/DX2 ! ! D36 D(4,2,3,1) -174.0945 estimate D2E/DX2 ! ! D37 D(4,2,3,10) 118.1011 estimate D2E/DX2 ! ! D38 D(18,2,3,1) 61.3037 estimate D2E/DX2 ! ! D39 D(18,2,3,10) -6.5007 estimate D2E/DX2 ! ! D40 D(22,2,3,1) 7.0124 estimate D2E/DX2 ! ! D41 D(22,2,3,10) -60.792 estimate D2E/DX2 ! ! D42 D(18,2,8,6) 28.262 estimate D2E/DX2 ! ! D43 D(22,2,8,6) 5.7319 estimate D2E/DX2 ! ! D44 D(3,2,18,6) 36.7678 estimate D2E/DX2 ! ! D45 D(3,2,18,14) -81.4898 estimate D2E/DX2 ! ! D46 D(3,2,18,19) 153.9956 estimate D2E/DX2 ! ! D47 D(3,2,18,23) -124.1199 estimate D2E/DX2 ! ! D48 D(4,2,18,6) -97.1084 estimate D2E/DX2 ! ! D49 D(4,2,18,14) 144.6339 estimate D2E/DX2 ! ! D50 D(4,2,18,19) 20.1193 estimate D2E/DX2 ! ! D51 D(4,2,18,23) 102.0038 estimate D2E/DX2 ! ! D52 D(8,2,18,6) -19.4894 estimate D2E/DX2 ! ! D53 D(8,2,18,14) -137.747 estimate D2E/DX2 ! ! D54 D(8,2,18,19) 97.7384 estimate D2E/DX2 ! ! D55 D(8,2,18,23) 179.6229 estimate D2E/DX2 ! ! D56 D(3,2,22,6) 83.9184 estimate D2E/DX2 ! ! D57 D(3,2,22,14) 100.2151 estimate D2E/DX2 ! ! D58 D(3,2,22,19) 129.0028 estimate D2E/DX2 ! ! D59 D(3,2,22,20) -4.267 estimate D2E/DX2 ! ! D60 D(3,2,22,23) -156.6775 estimate D2E/DX2 ! ! D61 D(4,2,22,6) -94.8413 estimate D2E/DX2 ! ! D62 D(4,2,22,14) -78.5446 estimate D2E/DX2 ! ! D63 D(4,2,22,19) -49.7569 estimate D2E/DX2 ! ! D64 D(4,2,22,20) 176.9733 estimate D2E/DX2 ! ! D65 D(4,2,22,23) 24.5628 estimate D2E/DX2 ! ! D66 D(8,2,22,6) -2.0792 estimate D2E/DX2 ! ! D67 D(8,2,22,14) 14.2175 estimate D2E/DX2 ! ! D68 D(8,2,22,19) 43.0052 estimate D2E/DX2 ! ! D69 D(8,2,22,20) -90.2646 estimate D2E/DX2 ! ! D70 D(8,2,22,23) 117.3249 estimate D2E/DX2 ! ! D71 D(1,3,8,4) -133.4401 estimate D2E/DX2 ! ! D72 D(1,3,8,6) -16.0012 estimate D2E/DX2 ! ! D73 D(10,3,8,4) -169.9505 estimate D2E/DX2 ! ! D74 D(10,3,8,6) -52.5115 estimate D2E/DX2 ! ! D75 D(2,3,10,5) 133.4394 estimate D2E/DX2 ! ! D76 D(2,3,10,7) 16.0 estimate D2E/DX2 ! ! D77 D(8,3,10,5) 169.951 estimate D2E/DX2 ! ! D78 D(8,3,10,7) 52.5116 estimate D2E/DX2 ! ! D79 D(8,6,7,10) 0.0043 estimate D2E/DX2 ! ! D80 D(8,6,7,11) 116.2058 estimate D2E/DX2 ! ! D81 D(8,6,7,16) -125.613 estimate D2E/DX2 ! ! D82 D(8,6,7,20) -80.4678 estimate D2E/DX2 ! ! D83 D(9,6,7,10) -116.1968 estimate D2E/DX2 ! ! D84 D(9,6,7,11) 0.0046 estimate D2E/DX2 ! ! D85 D(9,6,7,16) 118.1858 estimate D2E/DX2 ! ! D86 D(9,6,7,20) 163.331 estimate D2E/DX2 ! ! D87 D(18,6,7,10) 125.6215 estimate D2E/DX2 ! ! D88 D(18,6,7,11) -118.1771 estimate D2E/DX2 ! ! D89 D(18,6,7,16) 0.0041 estimate D2E/DX2 ! ! D90 D(18,6,7,20) 45.1493 estimate D2E/DX2 ! ! D91 D(22,6,7,10) 80.4726 estimate D2E/DX2 ! ! D92 D(22,6,7,11) -163.3259 estimate D2E/DX2 ! ! D93 D(22,6,7,16) -45.1447 estimate D2E/DX2 ! ! D94 D(22,6,7,20) 0.0005 estimate D2E/DX2 ! ! D95 D(7,6,8,2) 82.0784 estimate D2E/DX2 ! ! D96 D(7,6,8,3) 50.6555 estimate D2E/DX2 ! ! D97 D(7,6,8,4) 102.8967 estimate D2E/DX2 ! ! D98 D(9,6,8,2) -159.425 estimate D2E/DX2 ! ! D99 D(9,6,8,3) 169.1522 estimate D2E/DX2 ! ! D100 D(9,6,8,4) -138.6066 estimate D2E/DX2 ! ! D101 D(18,6,8,2) -44.6543 estimate D2E/DX2 ! ! D102 D(18,6,8,3) -76.0771 estimate D2E/DX2 ! ! D103 D(18,6,8,4) -23.8359 estimate D2E/DX2 ! ! D104 D(22,6,8,2) -2.908 estimate D2E/DX2 ! ! D105 D(22,6,8,3) -34.3308 estimate D2E/DX2 ! ! D106 D(22,6,8,4) 17.9104 estimate D2E/DX2 ! ! D107 D(7,6,18,2) -89.6482 estimate D2E/DX2 ! ! D108 D(7,6,18,14) 33.6832 estimate D2E/DX2 ! ! D109 D(7,6,18,19) -171.2005 estimate D2E/DX2 ! ! D110 D(7,6,18,23) -72.8656 estimate D2E/DX2 ! ! D111 D(8,6,18,2) 36.4353 estimate D2E/DX2 ! ! D112 D(8,6,18,14) 159.7668 estimate D2E/DX2 ! ! D113 D(8,6,18,19) -45.117 estimate D2E/DX2 ! ! D114 D(8,6,18,23) 53.2179 estimate D2E/DX2 ! ! D115 D(9,6,18,2) 150.5584 estimate D2E/DX2 ! ! D116 D(9,6,18,14) -86.1102 estimate D2E/DX2 ! ! D117 D(9,6,18,19) 69.006 estimate D2E/DX2 ! ! D118 D(9,6,18,23) 167.3409 estimate D2E/DX2 ! ! D119 D(7,6,22,2) -107.3119 estimate D2E/DX2 ! ! D120 D(7,6,22,14) 88.8472 estimate D2E/DX2 ! ! D121 D(7,6,22,19) 151.197 estimate D2E/DX2 ! ! D122 D(7,6,22,20) -0.001 estimate D2E/DX2 ! ! D123 D(7,6,22,23) 135.076 estimate D2E/DX2 ! ! D124 D(8,6,22,2) 4.8589 estimate D2E/DX2 ! ! D125 D(8,6,22,14) -158.982 estimate D2E/DX2 ! ! D126 D(8,6,22,19) -96.6321 estimate D2E/DX2 ! ! D127 D(8,6,22,20) 112.1698 estimate D2E/DX2 ! ! D128 D(8,6,22,23) -112.7532 estimate D2E/DX2 ! ! D129 D(9,6,22,2) 114.3477 estimate D2E/DX2 ! ! D130 D(9,6,22,14) -49.4932 estimate D2E/DX2 ! ! D131 D(9,6,22,19) 12.8566 estimate D2E/DX2 ! ! D132 D(9,6,22,20) -138.3414 estimate D2E/DX2 ! ! D133 D(9,6,22,23) -3.2644 estimate D2E/DX2 ! ! D134 D(6,7,10,1) -82.0774 estimate D2E/DX2 ! ! D135 D(6,7,10,3) -50.6567 estimate D2E/DX2 ! ! D136 D(6,7,10,5) -102.8938 estimate D2E/DX2 ! ! D137 D(11,7,10,1) 159.4259 estimate D2E/DX2 ! ! D138 D(11,7,10,3) -169.1535 estimate D2E/DX2 ! ! D139 D(11,7,10,5) 138.6095 estimate D2E/DX2 ! ! D140 D(16,7,10,1) 44.6556 estimate D2E/DX2 ! ! D141 D(16,7,10,3) 76.0762 estimate D2E/DX2 ! ! D142 D(16,7,10,5) 23.8392 estimate D2E/DX2 ! ! D143 D(20,7,10,1) 2.9098 estimate D2E/DX2 ! ! D144 D(20,7,10,3) 34.3305 estimate D2E/DX2 ! ! D145 D(20,7,10,5) -17.9066 estimate D2E/DX2 ! ! D146 D(6,7,16,1) 89.6452 estimate D2E/DX2 ! ! D147 D(6,7,16,12) -33.6896 estimate D2E/DX2 ! ! D148 D(6,7,16,17) 171.198 estimate D2E/DX2 ! ! D149 D(6,7,16,21) 72.8634 estimate D2E/DX2 ! ! D150 D(10,7,16,1) -36.4388 estimate D2E/DX2 ! ! D151 D(10,7,16,12) -159.7736 estimate D2E/DX2 ! ! D152 D(10,7,16,17) 45.114 estimate D2E/DX2 ! ! D153 D(10,7,16,21) -53.2206 estimate D2E/DX2 ! ! D154 D(11,7,16,1) -150.5618 estimate D2E/DX2 ! ! D155 D(11,7,16,12) 86.1035 estimate D2E/DX2 ! ! D156 D(11,7,16,17) -69.0089 estimate D2E/DX2 ! ! D157 D(11,7,16,21) -167.3435 estimate D2E/DX2 ! ! D158 D(6,7,20,1) 107.3088 estimate D2E/DX2 ! ! D159 D(6,7,20,12) -88.8488 estimate D2E/DX2 ! ! D160 D(6,7,20,17) -151.1998 estimate D2E/DX2 ! ! D161 D(6,7,20,21) -135.0795 estimate D2E/DX2 ! ! D162 D(6,7,20,22) -0.001 estimate D2E/DX2 ! ! D163 D(10,7,20,1) -4.8622 estimate D2E/DX2 ! ! D164 D(10,7,20,12) 158.9802 estimate D2E/DX2 ! ! D165 D(10,7,20,17) 96.6292 estimate D2E/DX2 ! ! D166 D(10,7,20,21) 112.7495 estimate D2E/DX2 ! ! D167 D(10,7,20,22) -112.172 estimate D2E/DX2 ! ! D168 D(11,7,20,1) -114.3587 estimate D2E/DX2 ! ! D169 D(11,7,20,12) 49.4837 estimate D2E/DX2 ! ! D170 D(11,7,20,17) -12.8673 estimate D2E/DX2 ! ! D171 D(11,7,20,21) 3.2529 estimate D2E/DX2 ! ! D172 D(11,7,20,22) 138.3314 estimate D2E/DX2 ! ! D173 D(13,12,14,15) 0.0003 estimate D2E/DX2 ! ! D174 D(13,12,14,18) -165.619 estimate D2E/DX2 ! ! D175 D(13,12,14,22) -116.1186 estimate D2E/DX2 ! ! D176 D(13,12,14,23) -98.0282 estimate D2E/DX2 ! ! D177 D(16,12,14,15) 165.6193 estimate D2E/DX2 ! ! D178 D(16,12,14,18) 0.0001 estimate D2E/DX2 ! ! D179 D(16,12,14,22) 49.5005 estimate D2E/DX2 ! ! D180 D(16,12,14,23) 67.5909 estimate D2E/DX2 ! ! D181 D(20,12,14,15) 116.1198 estimate D2E/DX2 ! ! D182 D(20,12,14,18) -49.4994 estimate D2E/DX2 ! ! D183 D(20,12,14,22) 0.001 estimate D2E/DX2 ! ! D184 D(20,12,14,23) 18.0914 estimate D2E/DX2 ! ! D185 D(21,12,14,15) 98.0295 estimate D2E/DX2 ! ! D186 D(21,12,14,18) -67.5897 estimate D2E/DX2 ! ! D187 D(21,12,14,22) -18.0894 estimate D2E/DX2 ! ! D188 D(21,12,14,23) 0.0011 estimate D2E/DX2 ! ! D189 D(13,12,16,1) 104.1049 estimate D2E/DX2 ! ! D190 D(13,12,16,7) -158.8653 estimate D2E/DX2 ! ! D191 D(13,12,16,17) -4.637 estimate D2E/DX2 ! ! D192 D(14,12,16,1) -61.436 estimate D2E/DX2 ! ! D193 D(14,12,16,7) 35.5937 estimate D2E/DX2 ! ! D194 D(14,12,16,17) -170.1779 estimate D2E/DX2 ! ! D195 D(13,12,20,1) -125.2379 estimate D2E/DX2 ! ! D196 D(13,12,20,7) -145.7054 estimate D2E/DX2 ! ! D197 D(13,12,20,17) -83.5259 estimate D2E/DX2 ! ! D198 D(13,12,20,22) 122.3527 estimate D2E/DX2 ! ! D199 D(14,12,20,1) 112.4075 estimate D2E/DX2 ! ! D200 D(14,12,20,7) 91.94 estimate D2E/DX2 ! ! D201 D(14,12,20,17) 154.1195 estimate D2E/DX2 ! ! D202 D(14,12,20,22) -0.0019 estimate D2E/DX2 ! ! D203 D(12,14,18,2) 61.435 estimate D2E/DX2 ! ! D204 D(12,14,18,6) -35.5918 estimate D2E/DX2 ! ! D205 D(12,14,18,19) 170.1758 estimate D2E/DX2 ! ! D206 D(15,14,18,2) -104.1061 estimate D2E/DX2 ! ! D207 D(15,14,18,6) 158.867 estimate D2E/DX2 ! ! D208 D(15,14,18,19) 4.6347 estimate D2E/DX2 ! ! D209 D(12,14,22,2) -112.4104 estimate D2E/DX2 ! ! D210 D(12,14,22,6) -91.9413 estimate D2E/DX2 ! ! D211 D(12,14,22,19) -154.1203 estimate D2E/DX2 ! ! D212 D(12,14,22,20) -0.0019 estimate D2E/DX2 ! ! D213 D(15,14,22,2) 125.2361 estimate D2E/DX2 ! ! D214 D(15,14,22,6) 145.7052 estimate D2E/DX2 ! ! D215 D(15,14,22,19) 83.5261 estimate D2E/DX2 ! ! D216 D(15,14,22,20) -122.3554 estimate D2E/DX2 ! ! D217 D(20,16,21,12) -109.666 estimate D2E/DX2 ! ! D218 D(22,18,23,14) 109.6667 estimate D2E/DX2 ! ! D219 D(1,20,22,2) -0.0008 estimate D2E/DX2 ! ! D220 D(1,20,22,6) -78.9191 estimate D2E/DX2 ! ! D221 D(1,20,22,14) -130.8634 estimate D2E/DX2 ! ! D222 D(1,20,22,18) -105.7673 estimate D2E/DX2 ! ! D223 D(1,20,22,19) -106.2452 estimate D2E/DX2 ! ! D224 D(1,20,22,23) 149.8747 estimate D2E/DX2 ! ! D225 D(7,20,22,2) 78.9188 estimate D2E/DX2 ! ! D226 D(7,20,22,6) 0.0005 estimate D2E/DX2 ! ! D227 D(7,20,22,14) -51.9438 estimate D2E/DX2 ! ! D228 D(7,20,22,18) -26.8477 estimate D2E/DX2 ! ! D229 D(7,20,22,19) -27.3255 estimate D2E/DX2 ! ! D230 D(7,20,22,23) -131.2057 estimate D2E/DX2 ! ! D231 D(12,20,22,2) 130.8636 estimate D2E/DX2 ! ! D232 D(12,20,22,6) 51.9453 estimate D2E/DX2 ! ! D233 D(12,20,22,14) 0.001 estimate D2E/DX2 ! ! D234 D(12,20,22,18) 25.0971 estimate D2E/DX2 ! ! D235 D(12,20,22,19) 24.6193 estimate D2E/DX2 ! ! D236 D(12,20,22,23) -79.2609 estimate D2E/DX2 ! ! D237 D(16,20,22,2) 105.7675 estimate D2E/DX2 ! ! D238 D(16,20,22,6) 26.8492 estimate D2E/DX2 ! ! D239 D(16,20,22,14) -25.0952 estimate D2E/DX2 ! ! D240 D(16,20,22,18) 0.001 estimate D2E/DX2 ! ! D241 D(16,20,22,19) -0.4769 estimate D2E/DX2 ! ! D242 D(16,20,22,23) -104.357 estimate D2E/DX2 ! ! D243 D(17,20,22,2) 106.2462 estimate D2E/DX2 ! ! D244 D(17,20,22,6) 27.3279 estimate D2E/DX2 ! ! D245 D(17,20,22,14) -24.6164 estimate D2E/DX2 ! ! D246 D(17,20,22,18) 0.4797 estimate D2E/DX2 ! ! D247 D(17,20,22,19) 0.0019 estimate D2E/DX2 ! ! D248 D(17,20,22,23) -103.8783 estimate D2E/DX2 ! ! D249 D(21,20,22,2) -149.8722 estimate D2E/DX2 ! ! D250 D(21,20,22,6) 131.2096 estimate D2E/DX2 ! ! D251 D(21,20,22,14) 79.2652 estimate D2E/DX2 ! ! D252 D(21,20,22,18) 104.3613 estimate D2E/DX2 ! ! D253 D(21,20,22,19) 103.8835 estimate D2E/DX2 ! ! D254 D(21,20,22,23) 0.0034 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486211 -1.138601 -0.193947 2 6 0 1.486228 1.138600 -0.193961 3 8 0 2.035857 -0.000003 0.407668 4 8 0 1.876875 2.242633 0.077250 5 8 0 1.876841 -2.242641 0.077261 6 6 0 -1.034446 0.779154 1.444149 7 6 0 -1.034481 -0.779195 1.444124 8 1 0 -0.079478 1.183065 1.791540 9 1 0 -1.782586 1.140624 2.161829 10 1 0 -0.079560 -1.183166 1.791573 11 1 0 -1.782696 -1.140652 2.161733 12 6 0 -2.333081 -0.701687 -0.701130 13 1 0 -2.870560 -1.239754 -1.478741 14 6 0 -2.333097 0.701724 -0.701091 15 1 0 -2.870593 1.239822 -1.478671 16 6 0 -1.410366 -1.367219 0.099996 17 1 0 -1.284360 -2.442322 -0.004168 18 6 0 -1.410401 1.367236 0.100066 19 1 0 -1.284395 2.442345 -0.004063 20 6 0 0.413721 -0.698987 -1.113270 21 1 0 0.126726 -1.339626 -1.934188 22 6 0 0.413744 0.698993 -1.113284 23 1 0 0.126726 1.339638 -1.934186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277201 0.000000 3 O 1.400163 1.400167 0.000000 4 O 3.414515 1.202102 2.272414 0.000000 5 O 1.202102 3.414518 2.272417 4.485274 0.000000 6 C 3.565789 3.027607 3.332887 3.533550 4.413074 7 C 3.027596 3.565843 3.332920 4.413138 3.533523 8 H 3.432736 2.528958 2.790949 2.808699 4.301325 9 H 4.629210 4.029255 4.354149 4.353338 5.402158 10 H 2.529015 3.432876 2.791067 4.301470 2.808711 11 H 4.029266 4.629271 4.354213 5.402235 4.353345 12 C 3.877515 4.269777 4.561734 5.196020 4.550151 13 H 4.543389 5.127263 5.400782 6.089849 5.095561 14 C 4.269790 3.877536 4.561746 4.550174 5.196027 15 H 5.127295 4.543414 5.400805 5.095584 6.089877 16 C 2.920416 3.841327 3.720268 4.882366 3.401854 17 H 3.067861 4.531576 4.142267 5.652330 3.168548 18 C 3.841357 2.920477 3.720303 3.401915 4.882386 19 H 4.531610 3.067925 4.142301 3.168616 5.652355 20 C 1.479409 2.317785 2.330913 3.494465 2.437407 21 H 2.217442 3.319373 3.305096 4.465589 2.815007 22 C 2.317783 1.479402 2.330910 2.437406 3.494461 23 H 3.319382 2.217441 3.305102 2.815013 4.465596 6 7 8 9 10 6 C 0.000000 7 C 1.558349 0.000000 8 H 1.093521 2.209795 0.000000 9 H 1.097925 2.181849 1.743414 0.000000 10 H 2.209799 1.093521 2.366231 2.904718 0.000000 11 H 2.181848 1.097925 2.904764 2.281276 1.743416 12 C 2.912313 2.508881 3.852846 3.448723 3.394665 13 H 3.998824 3.482304 4.935071 4.483708 4.299748 14 C 2.508893 2.912297 3.394657 2.948221 3.852871 15 H 3.482316 3.998808 4.299747 3.800900 4.935102 16 C 2.560270 1.514510 3.337144 3.267871 2.160174 17 H 3.540902 2.219455 4.221343 4.216310 2.502339 18 C 1.514510 2.560268 2.160176 2.107307 3.337197 19 H 2.219459 3.540907 2.502359 2.575609 4.221406 20 C 3.289754 2.940066 3.496182 4.351345 2.985945 21 H 4.153397 3.616003 4.504169 5.155043 3.734746 22 C 2.940092 3.289792 2.985900 3.968031 3.496293 23 H 3.616021 4.153412 3.734711 4.523540 4.504262 11 12 13 14 15 11 H 0.000000 12 C 2.948152 0.000000 13 H 3.800832 1.087694 0.000000 14 C 3.448630 1.403411 2.159385 0.000000 15 H 4.483605 2.159386 2.479576 1.087696 0.000000 16 C 2.107302 1.391452 2.154257 2.402852 3.379514 17 H 2.575619 2.148344 2.477209 3.386824 4.271824 18 C 3.267809 2.402852 3.379511 1.391448 2.154253 19 H 4.216259 3.386825 4.271820 2.148345 2.477207 20 C 3.967992 2.777551 3.348507 3.110770 3.831347 21 H 4.523500 2.824544 3.033336 3.426130 3.980574 22 C 4.351365 3.110759 3.831312 2.777597 3.348563 23 H 5.155025 3.426089 3.980505 2.824568 3.033377 16 17 18 19 20 16 C 0.000000 17 H 1.087462 0.000000 18 C 2.734455 3.813067 0.000000 19 H 3.813066 4.884667 1.087465 0.000000 20 C 2.290380 2.674473 3.011459 3.739239 0.000000 21 H 2.549768 2.632884 3.718609 4.474366 1.080135 22 C 3.011421 3.739192 2.290474 2.674570 1.397980 23 H 3.718551 4.474299 2.549844 2.632983 2.216362 21 22 23 21 H 0.000000 22 C 2.216355 0.000000 23 H 2.679264 1.080132 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 -1.486211 1.138601 -0.193947 2 6 0 -1.486228 -1.138600 -0.193961 3 8 0 -2.035857 0.000003 0.407668 4 8 0 -1.876875 -2.242633 0.077250 5 8 0 -1.876841 2.242641 0.077261 6 6 0 1.034446 -0.779154 1.444149 7 6 0 1.034481 0.779195 1.444124 8 1 0 0.079478 -1.183065 1.791540 9 1 0 1.782586 -1.140624 2.161829 10 1 0 0.079560 1.183166 1.791573 11 1 0 1.782696 1.140652 2.161733 12 6 0 2.333081 0.701687 -0.701130 13 1 0 2.870560 1.239754 -1.478741 14 6 0 2.333097 -0.701724 -0.701091 15 1 0 2.870593 -1.239822 -1.478671 16 6 0 1.410366 1.367219 0.099996 17 1 0 1.284360 2.442322 -0.004168 18 6 0 1.410401 -1.367236 0.100066 19 1 0 1.284395 -2.442345 -0.004063 20 6 0 -0.413721 0.698987 -1.113270 21 1 0 -0.126726 1.339626 -1.934188 22 6 0 -0.413744 -0.698993 -1.113284 23 1 0 -0.126726 -1.339638 -1.934186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959282 0.8577310 0.6606688 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1891165707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310910 A.U. after 15 cycles Convg = 0.4572D-08 -V/T = 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20307 -19.15155 -19.15154 -10.32737 -10.32735 Alpha occ. eigenvalues -- -10.23046 -10.23044 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20907 -1.12481 -1.06179 Alpha occ. eigenvalues -- -1.02263 -0.87014 -0.81604 -0.76802 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50648 -0.50299 -0.48946 -0.46038 Alpha occ. eigenvalues -- -0.45478 -0.44231 -0.43982 -0.43600 -0.42798 Alpha occ. eigenvalues -- -0.41807 -0.40830 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26311 -0.24216 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03438 0.04518 0.07075 Alpha virt. eigenvalues -- 0.09413 0.09949 0.11365 0.12202 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17167 0.17419 0.18644 Alpha virt. eigenvalues -- 0.19720 0.21329 0.21439 0.22505 0.24410 Alpha virt. eigenvalues -- 0.27110 0.27931 0.32358 0.32749 0.39009 Alpha virt. eigenvalues -- 0.40198 0.42384 0.44886 0.45765 0.46691 Alpha virt. eigenvalues -- 0.49413 0.51154 0.52324 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58961 0.60040 0.60796 Alpha virt. eigenvalues -- 0.61606 0.63705 0.64180 0.64842 0.67742 Alpha virt. eigenvalues -- 0.69907 0.69967 0.73254 0.76277 0.76493 Alpha virt. eigenvalues -- 0.77487 0.79631 0.80064 0.80881 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85385 0.86172 Alpha virt. eigenvalues -- 0.86523 0.88674 0.89333 0.91080 0.93355 Alpha virt. eigenvalues -- 0.94483 0.97567 0.98518 0.99971 1.00650 Alpha virt. eigenvalues -- 1.03248 1.07041 1.07690 1.10066 1.10351 Alpha virt. eigenvalues -- 1.13325 1.16474 1.17531 1.21530 1.22884 Alpha virt. eigenvalues -- 1.24034 1.27617 1.33208 1.35504 1.38809 Alpha virt. eigenvalues -- 1.38851 1.39711 1.43768 1.47165 1.47354 Alpha virt. eigenvalues -- 1.48143 1.50626 1.51623 1.60114 1.62369 Alpha virt. eigenvalues -- 1.68565 1.70757 1.71617 1.73490 1.76207 Alpha virt. eigenvalues -- 1.77185 1.78514 1.80424 1.80960 1.83292 Alpha virt. eigenvalues -- 1.84643 1.85163 1.85178 1.87090 1.89815 Alpha virt. eigenvalues -- 1.94861 1.95141 1.95991 1.98228 1.98765 Alpha virt. eigenvalues -- 2.04132 2.04615 2.06705 2.09129 2.09858 Alpha virt. eigenvalues -- 2.14599 2.15963 2.22487 2.22933 2.25723 Alpha virt. eigenvalues -- 2.25858 2.28495 2.29267 2.30836 2.36277 Alpha virt. eigenvalues -- 2.36522 2.40350 2.42315 2.44869 2.50044 Alpha virt. eigenvalues -- 2.52771 2.55807 2.58304 2.62668 2.64356 Alpha virt. eigenvalues -- 2.65725 2.65990 2.67473 2.69514 2.70051 Alpha virt. eigenvalues -- 2.72319 2.81565 2.82341 2.90361 2.91249 Alpha virt. eigenvalues -- 2.99708 3.02487 3.09372 3.14515 3.23552 Alpha virt. eigenvalues -- 4.04699 4.11120 4.12100 4.20151 4.28982 Alpha virt. eigenvalues -- 4.29805 4.37614 4.39943 4.48858 4.55246 Alpha virt. eigenvalues -- 4.58712 4.73819 4.97432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324102 -0.024523 0.209096 -0.000007 0.590949 0.000599 2 C -0.024523 4.324100 0.209088 0.590952 -0.000007 -0.004079 3 O 0.209096 0.209088 8.376216 -0.063859 -0.063859 0.001219 4 O -0.000007 0.590952 -0.063859 7.998488 -0.000030 -0.003716 5 O 0.590949 -0.000007 -0.063859 -0.000030 7.998489 0.000025 6 C 0.000599 -0.004079 0.001219 -0.003716 0.000025 5.081305 7 C -0.004080 0.000600 0.001220 0.000025 -0.003716 0.321512 8 H -0.000193 0.007975 -0.000005 0.004255 -0.000014 0.360080 9 H -0.000058 0.000185 0.000040 -0.000022 -0.000001 0.376807 10 H 0.007975 -0.000193 -0.000005 -0.000014 0.004255 -0.026275 11 H 0.000185 -0.000058 0.000040 -0.000001 -0.000021 -0.032824 12 C 0.000629 0.000412 -0.000002 0.000003 0.000156 -0.029367 13 H -0.000021 0.000006 0.000000 0.000000 -0.000001 -0.000144 14 C 0.000412 0.000628 -0.000002 0.000156 0.000003 -0.031815 15 H 0.000006 -0.000021 0.000000 -0.000001 0.000000 0.005150 16 C -0.001993 -0.000145 -0.001347 0.000013 -0.000623 -0.033538 17 H -0.000330 -0.000007 0.000042 0.000000 0.002161 0.004807 18 C -0.000145 -0.001991 -0.001347 -0.000623 0.000013 0.381315 19 H -0.000007 -0.000329 0.000042 0.002160 0.000000 -0.045513 20 C 0.327318 -0.029125 -0.098234 0.003831 -0.074057 -0.009487 21 H -0.029696 0.004090 0.002656 -0.000034 0.000190 0.000096 22 C -0.029126 0.327329 -0.098233 -0.074057 0.003831 -0.004656 23 H 0.004090 -0.029696 0.002656 0.000190 -0.000034 0.000908 7 8 9 10 11 12 1 C -0.004080 -0.000193 -0.000058 0.007975 0.000185 0.000629 2 C 0.000600 0.007975 0.000185 -0.000193 -0.000058 0.000412 3 O 0.001220 -0.000005 0.000040 -0.000005 0.000040 -0.000002 4 O 0.000025 0.004255 -0.000022 -0.000014 -0.000001 0.000003 5 O -0.003716 -0.000014 -0.000001 0.004255 -0.000021 0.000156 6 C 0.321512 0.360080 0.376807 -0.026275 -0.032824 -0.029367 7 C 5.081299 -0.026275 -0.032823 0.360082 0.376808 -0.031815 8 H -0.026275 0.544450 -0.035938 -0.008530 0.003827 0.000809 9 H -0.032823 -0.035938 0.572285 0.003827 -0.012207 0.001708 10 H 0.360082 -0.008530 0.003827 0.544450 -0.035938 0.003526 11 H 0.376808 0.003827 -0.012207 -0.035938 0.572287 -0.006101 12 C -0.031815 0.000809 0.001708 0.003526 -0.006101 4.899061 13 H 0.005150 0.000013 -0.000004 -0.000168 -0.000045 0.370492 14 C -0.029366 0.003525 -0.006100 0.000809 0.001709 0.514878 15 H -0.000144 -0.000168 -0.000045 0.000013 -0.000004 -0.047984 16 C 0.381315 0.001459 0.001986 -0.031120 -0.038403 0.538782 17 H -0.045513 -0.000129 -0.000103 -0.000897 -0.000812 -0.039218 18 C -0.033540 -0.031120 -0.038402 0.001459 0.001985 -0.039100 19 H 0.004807 -0.000897 -0.000812 -0.000129 -0.000103 0.006560 20 C -0.004659 0.000914 0.000118 -0.008231 0.001866 -0.010276 21 H 0.000908 -0.000021 0.000005 0.000149 -0.000035 -0.004737 22 C -0.009488 -0.008233 0.001866 0.000914 0.000118 -0.028565 23 H 0.000096 0.000149 -0.000035 -0.000021 0.000005 -0.000017 13 14 15 16 17 18 1 C -0.000021 0.000412 0.000006 -0.001993 -0.000330 -0.000145 2 C 0.000006 0.000628 -0.000021 -0.000145 -0.000007 -0.001991 3 O 0.000000 -0.000002 0.000000 -0.001347 0.000042 -0.001347 4 O 0.000000 0.000156 -0.000001 0.000013 0.000000 -0.000623 5 O -0.000001 0.000003 0.000000 -0.000623 0.002161 0.000013 6 C -0.000144 -0.031815 0.005150 -0.033538 0.004807 0.381315 7 C 0.005150 -0.029366 -0.000144 0.381315 -0.045513 -0.033540 8 H 0.000013 0.003525 -0.000168 0.001459 -0.000129 -0.031120 9 H -0.000004 -0.006100 -0.000045 0.001986 -0.000103 -0.038402 10 H -0.000168 0.000809 0.000013 -0.031120 -0.000897 0.001459 11 H -0.000045 0.001709 -0.000004 -0.038403 -0.000812 0.001985 12 C 0.370492 0.514878 -0.047984 0.538782 -0.039218 -0.039100 13 H 0.585935 -0.047983 -0.006812 -0.048886 -0.006820 0.005577 14 C -0.047983 4.899043 0.370491 -0.039101 0.006560 0.538792 15 H -0.006812 0.370491 0.585936 0.005577 -0.000125 -0.048886 16 C -0.048886 -0.039101 0.005577 4.979791 0.364983 -0.022529 17 H -0.006820 0.006560 -0.000125 0.364983 0.562651 0.000205 18 C 0.005577 0.538792 -0.048886 -0.022529 0.000205 4.979772 19 H -0.000125 -0.039218 -0.006820 0.000205 -0.000003 0.364983 20 C 0.000790 -0.028564 -0.000162 0.099114 -0.011809 -0.016546 21 H 0.000776 -0.000017 -0.000002 -0.010208 -0.000684 0.000915 22 C -0.000162 -0.010272 0.000790 -0.016548 0.001323 0.099106 23 H -0.000002 -0.004735 0.000776 0.000915 -0.000033 -0.010204 19 20 21 22 23 1 C -0.000007 0.327318 -0.029696 -0.029126 0.004090 2 C -0.000329 -0.029125 0.004090 0.327329 -0.029696 3 O 0.000042 -0.098234 0.002656 -0.098233 0.002656 4 O 0.002160 0.003831 -0.000034 -0.074057 0.000190 5 O 0.000000 -0.074057 0.000190 0.003831 -0.000034 6 C -0.045513 -0.009487 0.000096 -0.004656 0.000908 7 C 0.004807 -0.004659 0.000908 -0.009488 0.000096 8 H -0.000897 0.000914 -0.000021 -0.008233 0.000149 9 H -0.000812 0.000118 0.000005 0.001866 -0.000035 10 H -0.000129 -0.008231 0.000149 0.000914 -0.000021 11 H -0.000103 0.001866 -0.000035 0.000118 0.000005 12 C 0.006560 -0.010276 -0.004737 -0.028565 -0.000017 13 H -0.000125 0.000790 0.000776 -0.000162 -0.000002 14 C -0.039218 -0.028564 -0.000017 -0.010272 -0.004735 15 H -0.006820 -0.000162 -0.000002 0.000790 0.000776 16 C 0.000205 0.099114 -0.010208 -0.016548 0.000915 17 H -0.000003 -0.011809 -0.000684 0.001323 -0.000033 18 C 0.364983 -0.016546 0.000915 0.099106 -0.010204 19 H 0.562649 0.001322 -0.000033 -0.011807 -0.000684 20 C 0.001322 5.385536 0.365868 0.356816 -0.031303 21 H -0.000033 0.365868 0.528285 -0.031302 -0.002776 22 C -0.011807 0.356816 -0.031302 5.385521 0.365867 23 H -0.000684 -0.031303 -0.002776 0.365867 0.528284 Mulliken atomic charges: 1 1 C 0.624818 2 C 0.624811 3 O -0.475423 4 O -0.457710 5 O -0.457709 6 C -0.312408 7 C -0.312403 8 H 0.184067 9 H 0.167723 10 H 0.184064 11 H 0.167722 12 C -0.099832 13 H 0.142433 14 C -0.099836 15 H 0.142433 16 C -0.129700 17 H 0.163751 18 C -0.129691 19 H 0.163750 20 C -0.221041 21 H 0.175608 22 C -0.221032 23 H 0.175604 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624818 2 C 0.624811 3 O -0.475423 4 O -0.457710 5 O -0.457709 6 C 0.039382 7 C 0.039383 12 C 0.042601 14 C 0.042597 16 C 0.034051 18 C 0.034060 20 C -0.045434 22 C -0.045428 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1897.8200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3047 Y= 0.0000 Z= -1.6314 Tot= 5.5499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4242 YY= -81.7944 ZZ= -68.4208 XY= -0.0002 XZ= 1.7981 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2111 YY= -4.5813 ZZ= 8.7923 XY= -0.0002 XZ= 1.7981 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6065 YYY= -0.0003 ZZZ= 0.8663 XYY= 26.9230 XXY= 0.0002 XXZ= -10.7878 XZZ= -0.2150 YZZ= 0.0001 YYZ= -4.0857 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.7479 YYYY= -844.9143 ZZZZ= -410.8536 XXXY= -0.0016 XXXZ= -8.2365 YYYX= -0.0013 YYYZ= -0.0005 ZZZX= -4.2109 ZZZY= -0.0004 XXYY= -374.6804 XXZZ= -253.5870 YYZZ= -189.1830 XXYZ= 0.0002 YYXZ= -0.9358 ZZXY= 0.0001 N-N= 8.141891165707D+02 E-N=-3.055731615540D+03 KE= 6.071050074036D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015735 0.000050994 -0.000013928 2 6 -0.000016531 -0.000051084 -0.000014247 3 8 0.000013251 -0.000001441 0.000010606 4 8 0.000023946 0.000066205 0.000015625 5 8 0.000023772 -0.000064908 0.000015930 6 6 0.000010378 0.000004787 0.000008784 7 6 0.000009398 -0.000005141 0.000009629 8 1 -0.000007426 0.000006805 0.000006935 9 1 -0.000012382 -0.000002734 -0.000004428 10 1 -0.000006504 -0.000005756 0.000006984 11 1 -0.000012027 0.000002603 -0.000004641 12 6 0.000009936 -0.000004535 0.000012110 13 1 0.000000997 -0.000001892 -0.000004819 14 6 0.000009045 0.000004643 0.000010399 15 1 0.000001584 0.000001417 -0.000004101 16 6 0.000001349 -0.000002168 -0.000028475 17 1 0.000001006 0.000000033 -0.000000320 18 6 0.000004098 0.000003676 -0.000027403 19 1 0.000000762 -0.000001816 -0.000000144 20 6 -0.000025710 0.000034541 -0.000008158 21 1 0.000006561 -0.000000299 0.000009973 22 6 -0.000025543 -0.000034720 -0.000005201 23 1 0.000005776 0.000000792 0.000008890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066205 RMS 0.000018605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057160 RMS 0.000004857 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00719 0.00809 0.01507 0.01600 0.01607 Eigenvalues --- 0.01889 0.02145 0.02306 0.02452 0.02460 Eigenvalues --- 0.02750 0.02754 0.02956 0.03142 0.03204 Eigenvalues --- 0.03310 0.03423 0.03568 0.03721 0.03809 Eigenvalues --- 0.04207 0.04453 0.04584 0.05128 0.05250 Eigenvalues --- 0.05290 0.05399 0.05550 0.05913 0.06160 Eigenvalues --- 0.06808 0.06988 0.07285 0.07448 0.08963 Eigenvalues --- 0.09198 0.10610 0.11669 0.11864 0.13038 Eigenvalues --- 0.14186 0.14349 0.16483 0.19371 0.21676 Eigenvalues --- 0.23729 0.25549 0.26079 0.26326 0.27511 Eigenvalues --- 0.27887 0.28537 0.29252 0.31947 0.33913 Eigenvalues --- 0.33913 0.34887 0.35080 0.35080 0.36357 Eigenvalues --- 0.41928 0.84420 0.84482 RFO step: Lambda=-2.53661383D-08 EMin= 7.18506174D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64592 0.00000 0.00000 0.00002 0.00002 2.64595 R2 2.27164 0.00006 0.00000 0.00007 0.00007 2.27171 R3 4.77914 0.00000 0.00000 0.00007 0.00007 4.77922 R4 5.51879 0.00000 0.00000 -0.00003 -0.00003 5.51876 R5 2.79568 0.00001 0.00000 0.00004 0.00004 2.79572 R6 2.64593 0.00000 0.00000 0.00003 0.00003 2.64596 R7 2.27164 0.00006 0.00000 0.00007 0.00007 2.27171 R8 4.77904 0.00000 0.00000 0.00007 0.00007 4.77911 R9 5.51890 0.00000 0.00000 -0.00004 -0.00004 5.51886 R10 2.79567 0.00001 0.00000 0.00004 0.00004 2.79570 R11 5.27413 0.00000 0.00000 0.00012 0.00012 5.27425 R12 5.27435 0.00000 0.00000 0.00011 0.00011 5.27447 R13 5.30767 0.00002 0.00000 0.00012 0.00012 5.30779 R14 5.30769 0.00002 0.00000 0.00011 0.00011 5.30781 R15 2.94485 0.00001 0.00000 0.00004 0.00004 2.94490 R16 2.06646 0.00001 0.00000 0.00000 0.00000 2.06645 R17 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R18 2.86201 0.00000 0.00000 0.00003 0.00003 2.86204 R19 5.55597 0.00000 0.00000 -0.00001 -0.00001 5.55596 R20 2.06645 0.00001 0.00000 0.00000 0.00000 2.06646 R21 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R22 2.86201 0.00000 0.00000 0.00003 0.00003 2.86204 R23 5.55592 0.00000 0.00000 -0.00001 -0.00001 5.55591 R24 2.05544 0.00000 0.00000 0.00001 0.00001 2.05545 R25 2.65206 0.00000 0.00000 0.00001 0.00001 2.65207 R26 2.62946 -0.00001 0.00000 -0.00003 -0.00003 2.62943 R27 5.24881 0.00000 0.00000 -0.00007 -0.00007 5.24874 R28 5.33761 0.00000 0.00000 -0.00003 -0.00003 5.33758 R29 2.05545 0.00000 0.00000 0.00001 0.00001 2.05545 R30 2.62946 -0.00001 0.00000 -0.00003 -0.00003 2.62943 R31 5.24890 0.00000 0.00000 -0.00007 -0.00007 5.24882 R32 5.33766 0.00000 0.00000 -0.00004 -0.00004 5.33762 R33 2.05501 0.00000 0.00000 0.00000 0.00000 2.05500 R34 4.32819 0.00000 0.00000 -0.00008 -0.00008 4.32811 R35 4.81836 0.00000 0.00000 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D166 1.96785 0.00000 0.00000 -0.00007 -0.00007 1.96778 D167 -1.95777 0.00000 0.00000 -0.00003 -0.00003 -1.95780 D168 -1.99594 0.00000 0.00000 -0.00019 -0.00019 -1.99612 D169 0.86365 0.00000 0.00000 -0.00019 -0.00019 0.86346 D170 -0.22458 0.00000 0.00000 -0.00020 -0.00020 -0.22478 D171 0.05677 0.00000 0.00000 -0.00023 -0.00023 0.05654 D172 2.41434 0.00000 0.00000 -0.00019 -0.00019 2.41415 D173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D174 -2.89060 0.00000 0.00000 0.00003 0.00003 -2.89057 D175 -2.02665 0.00000 0.00000 0.00001 0.00001 -2.02665 D176 -1.71091 0.00000 0.00000 0.00000 0.00000 -1.71091 D177 2.89060 0.00000 0.00000 -0.00003 -0.00003 2.89058 D178 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D179 0.86395 0.00000 0.00000 -0.00002 -0.00002 0.86392 D180 1.17968 0.00000 0.00000 -0.00003 -0.00003 1.17966 D181 2.02667 0.00000 0.00000 -0.00001 -0.00001 2.02667 D182 -0.86393 0.00000 0.00000 0.00002 0.00002 -0.86391 D183 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D184 0.31575 0.00000 0.00000 0.00000 0.00000 0.31575 D185 1.71094 0.00000 0.00000 0.00000 0.00000 1.71094 D186 -1.17966 0.00000 0.00000 0.00003 0.00003 -1.17964 D187 -0.31572 0.00000 0.00000 0.00000 0.00000 -0.31571 D188 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D189 1.81697 0.00000 0.00000 0.00001 0.00001 1.81698 D190 -2.77272 0.00000 0.00000 0.00002 0.00002 -2.77270 D191 -0.08093 0.00000 0.00000 -0.00003 -0.00003 -0.08096 D192 -1.07226 0.00000 0.00000 0.00003 0.00003 -1.07223 D193 0.62123 0.00000 0.00000 0.00005 0.00005 0.62128 D194 -2.97017 0.00000 0.00000 0.00000 0.00000 -2.97017 D195 -2.18581 0.00000 0.00000 0.00001 0.00001 -2.18580 D196 -2.54304 0.00000 0.00000 0.00000 0.00000 -2.54304 D197 -1.45780 0.00000 0.00000 0.00001 0.00001 -1.45779 D198 2.13546 0.00000 0.00000 -0.00001 -0.00001 2.13545 D199 1.96188 0.00000 0.00000 0.00002 0.00002 1.96190 D200 1.60466 0.00000 0.00000 0.00001 0.00001 1.60466 D201 2.68989 0.00000 0.00000 0.00002 0.00002 2.68991 D202 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D203 1.07224 0.00000 0.00000 -0.00003 -0.00003 1.07221 D204 -0.62119 0.00000 0.00000 -0.00005 -0.00005 -0.62124 D205 2.97013 0.00000 0.00000 0.00000 0.00000 2.97013 D206 -1.81699 0.00000 0.00000 0.00000 0.00000 -1.81700 D207 2.77275 0.00000 0.00000 -0.00002 -0.00002 2.77273 D208 0.08089 0.00000 0.00000 0.00003 0.00003 0.08092 D209 -1.96193 0.00000 0.00000 -0.00002 -0.00002 -1.96195 D210 -1.60468 0.00000 0.00000 -0.00001 -0.00001 -1.60468 D211 -2.68991 0.00000 0.00000 -0.00002 -0.00002 -2.68992 D212 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D213 2.18578 0.00000 0.00000 -0.00001 -0.00001 2.18577 D214 2.54304 0.00000 0.00000 0.00000 0.00000 2.54304 D215 1.45781 0.00000 0.00000 -0.00001 -0.00001 1.45780 D216 -2.13551 0.00000 0.00000 0.00001 0.00001 -2.13550 D217 -1.91403 0.00000 0.00000 0.00004 0.00004 -1.91399 D218 1.91405 0.00000 0.00000 -0.00004 -0.00004 1.91401 D219 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D220 -1.37740 0.00000 0.00000 -0.00002 -0.00002 -1.37741 D221 -2.28400 0.00000 0.00000 -0.00001 -0.00001 -2.28401 D222 -1.84599 0.00000 0.00000 -0.00002 -0.00002 -1.84601 D223 -1.85433 0.00000 0.00000 -0.00002 -0.00002 -1.85435 D224 2.61581 0.00000 0.00000 -0.00004 -0.00004 2.61577 D225 1.37739 0.00000 0.00000 0.00002 0.00002 1.37741 D226 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D227 -0.90659 0.00000 0.00000 0.00000 0.00000 -0.90659 D228 -0.46858 0.00000 0.00000 0.00000 0.00000 -0.46858 D229 -0.47692 0.00000 0.00000 0.00000 0.00000 -0.47692 D230 -2.28997 0.00000 0.00000 -0.00003 -0.00003 -2.29000 D231 2.28400 0.00000 0.00000 0.00002 0.00002 2.28402 D232 0.90662 0.00000 0.00000 0.00000 0.00000 0.90662 D233 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D234 0.43803 0.00000 0.00000 0.00000 0.00000 0.43802 D235 0.42969 0.00000 0.00000 -0.00001 -0.00001 0.42968 D236 -1.38336 0.00000 0.00000 -0.00003 -0.00003 -1.38339 D237 1.84599 0.00000 0.00000 0.00002 0.00002 1.84601 D238 0.46861 0.00000 0.00000 0.00000 0.00000 0.46861 D239 -0.43799 0.00000 0.00000 0.00000 0.00000 -0.43799 D240 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D241 -0.00832 0.00000 0.00000 0.00000 0.00000 -0.00832 D242 -1.82137 0.00000 0.00000 -0.00002 -0.00002 -1.82139 D243 1.85435 0.00000 0.00000 0.00002 0.00002 1.85437 D244 0.47696 0.00000 0.00000 0.00000 0.00000 0.47697 D245 -0.42964 0.00000 0.00000 0.00000 0.00000 -0.42963 D246 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D247 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D248 -1.81302 0.00000 0.00000 -0.00002 -0.00002 -1.81304 D249 -2.61576 0.00000 0.00000 0.00004 0.00004 -2.61572 D250 2.29004 0.00000 0.00000 0.00003 0.00003 2.29006 D251 1.38344 0.00000 0.00000 0.00003 0.00003 1.38347 D252 1.82145 0.00000 0.00000 0.00002 0.00002 1.82147 D253 1.81311 0.00000 0.00000 0.00002 0.00002 1.81313 D254 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.268285D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4002 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2021 -DE/DX = 0.0001 ! ! R3 R(1,10) 2.529 -DE/DX = 0.0 ! ! R4 R(1,16) 2.9204 -DE/DX = 0.0 ! ! R5 R(1,20) 1.4794 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4002 -DE/DX = 0.0 ! ! R7 R(2,4) 1.2021 -DE/DX = 0.0001 ! ! R8 R(2,8) 2.529 -DE/DX = 0.0 ! ! R9 R(2,18) 2.9205 -DE/DX = 0.0 ! ! R10 R(2,22) 1.4794 -DE/DX = 0.0 ! ! R11 R(3,8) 2.7909 -DE/DX = 0.0 ! ! R12 R(3,10) 2.7911 -DE/DX = 0.0 ! ! R13 R(4,8) 2.8087 -DE/DX = 0.0 ! ! R14 R(5,10) 2.8087 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5583 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R17 R(6,9) 1.0979 -DE/DX = 0.0 ! ! R18 R(6,18) 1.5145 -DE/DX = 0.0 ! ! R19 R(6,22) 2.9401 -DE/DX = 0.0 ! ! R20 R(7,10) 1.0935 -DE/DX = 0.0 ! ! R21 R(7,11) 1.0979 -DE/DX = 0.0 ! ! R22 R(7,16) 1.5145 -DE/DX = 0.0 ! ! R23 R(7,20) 2.9401 -DE/DX = 0.0 ! ! R24 R(12,13) 1.0877 -DE/DX = 0.0 ! ! R25 R(12,14) 1.4034 -DE/DX = 0.0 ! ! R26 R(12,16) 1.3915 -DE/DX = 0.0 ! ! R27 R(12,20) 2.7776 -DE/DX = 0.0 ! ! R28 R(12,21) 2.8245 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R30 R(14,18) 1.3914 -DE/DX = 0.0 ! ! R31 R(14,22) 2.7776 -DE/DX = 0.0 ! ! R32 R(14,23) 2.8246 -DE/DX = 0.0 ! ! R33 R(16,17) 1.0875 -DE/DX = 0.0 ! ! R34 R(16,20) 2.2904 -DE/DX = 0.0 ! ! R35 R(16,21) 2.5498 -DE/DX = 0.0 ! ! R36 R(17,20) 2.6745 -DE/DX = 0.0 ! ! R37 R(18,19) 1.0875 -DE/DX = 0.0 ! ! R38 R(18,22) 2.2905 -DE/DX = 0.0 ! ! R39 R(18,23) 2.5498 -DE/DX = 0.0 ! ! R40 R(19,22) 2.6746 -DE/DX = 0.0 ! ! R41 R(20,21) 1.0801 -DE/DX = 0.0 ! ! R42 R(20,22) 1.398 -DE/DX = 0.0 ! ! R43 R(22,23) 1.0801 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.49 -DE/DX = 0.0 ! ! A2 A(3,1,16) 114.1901 -DE/DX = 0.0 ! ! A3 A(3,1,20) 108.0559 -DE/DX = 0.0 ! ! A4 A(5,1,16) 103.1616 -DE/DX = 0.0 ! ! A5 A(5,1,20) 130.4427 -DE/DX = 0.0 ! ! A6 A(10,1,16) 46.015 -DE/DX = 0.0 ! ! A7 A(10,1,20) 92.5376 -DE/DX = 0.0 ! ! A8 A(3,2,4) 121.4895 -DE/DX = 0.0 ! ! A9 A(3,2,18) 114.1887 -DE/DX = 0.0 ! ! A10 A(3,2,22) 108.0559 -DE/DX = 0.0 ! ! A11 A(4,2,18) 103.1618 -DE/DX = 0.0 ! ! A12 A(4,2,22) 130.4433 -DE/DX = 0.0 ! ! A13 A(8,2,18) 46.0146 -DE/DX = 0.0 ! ! A14 A(8,2,22) 92.5379 -DE/DX = 0.0 ! ! A15 A(1,3,2) 108.8176 -DE/DX = 0.0 ! ! A16 A(1,3,8) 105.0835 -DE/DX = 0.0 ! ! A17 A(2,3,10) 105.085 -DE/DX = 0.0 ! ! A18 A(8,3,10) 50.1624 -DE/DX = 0.0 ! ! A19 A(7,6,8) 111.6781 -DE/DX = 0.0 ! ! A20 A(7,6,9) 109.2218 -DE/DX = 0.0 ! ! A21 A(7,6,18) 112.8474 -DE/DX = 0.0 ! ! A22 A(7,6,22) 88.4375 -DE/DX = 0.0 ! ! A23 A(8,6,9) 105.4151 -DE/DX = 0.0 ! ! A24 A(8,6,18) 110.8113 -DE/DX = 0.0 ! ! A25 A(8,6,22) 81.735 -DE/DX = 0.0 ! ! A26 A(9,6,18) 106.4466 -DE/DX = 0.0 ! ! A27 A(9,6,22) 155.9528 -DE/DX = 0.0 ! ! A28 A(6,7,10) 111.6785 -DE/DX = 0.0 ! ! A29 A(6,7,11) 109.2216 -DE/DX = 0.0 ! ! A30 A(6,7,16) 112.8475 -DE/DX = 0.0 ! ! A31 A(6,7,20) 88.4369 -DE/DX = 0.0 ! ! A32 A(10,7,11) 105.4152 -DE/DX = 0.0 ! ! A33 A(10,7,16) 110.8112 -DE/DX = 0.0 ! ! A34 A(10,7,20) 81.7388 -DE/DX = 0.0 ! ! A35 A(11,7,16) 106.4462 -DE/DX = 0.0 ! ! A36 A(11,7,20) 155.9506 -DE/DX = 0.0 ! ! A37 A(2,8,6) 106.5445 -DE/DX = 0.0 ! ! A38 A(3,8,4) 47.883 -DE/DX = 0.0 ! ! A39 A(3,8,6) 110.3529 -DE/DX = 0.0 ! ! A40 A(4,8,6) 123.623 -DE/DX = 0.0 ! ! A41 A(1,10,7) 106.5403 -DE/DX = 0.0 ! ! A42 A(3,10,5) 47.8819 -DE/DX = 0.0 ! ! A43 A(3,10,7) 110.3476 -DE/DX = 0.0 ! ! A44 A(5,10,7) 123.62 -DE/DX = 0.0 ! ! A45 A(13,12,14) 119.65 -DE/DX = 0.0 ! ! A46 A(13,12,16) 120.1779 -DE/DX = 0.0 ! ! A47 A(13,12,20) 112.5243 -DE/DX = 0.0 ! ! A48 A(13,12,21) 90.373 -DE/DX = 0.0 ! ! A49 A(14,12,16) 118.5739 -DE/DX = 0.0 ! ! A50 A(14,12,20) 89.9452 -DE/DX = 0.0 ! ! A51 A(14,12,21) 103.0545 -DE/DX = 0.0 ! ! A52 A(12,14,15) 119.6499 -DE/DX = 0.0 ! ! A53 A(12,14,18) 118.5742 -DE/DX = 0.0 ! ! A54 A(12,14,22) 89.9428 -DE/DX = 0.0 ! ! A55 A(12,14,23) 103.0513 -DE/DX = 0.0 ! ! A56 A(15,14,18) 120.1777 -DE/DX = 0.0 ! ! A57 A(15,14,22) 112.525 -DE/DX = 0.0 ! ! A58 A(15,14,23) 90.374 -DE/DX = 0.0 ! ! A59 A(1,16,7) 79.2089 -DE/DX = 0.0 ! ! A60 A(1,16,12) 124.2168 -DE/DX = 0.0 ! ! A61 A(1,16,17) 87.2961 -DE/DX = 0.0 ! ! A62 A(1,16,21) 47.2297 -DE/DX = 0.0 ! ! A63 A(7,16,12) 119.331 -DE/DX = 0.0 ! ! A64 A(7,16,17) 116.1102 -DE/DX = 0.0 ! ! A65 A(7,16,21) 123.6571 -DE/DX = 0.0 ! ! A66 A(12,16,17) 119.6403 -DE/DX = 0.0 ! ! A67 A(17,16,21) 82.2084 -DE/DX = 0.0 ! ! A68 A(2,18,6) 79.2072 -DE/DX = 0.0 ! ! A69 A(2,18,14) 124.2145 -DE/DX = 0.0 ! ! A70 A(2,18,19) 87.2965 -DE/DX = 0.0 ! ! A71 A(2,18,23) 47.2285 -DE/DX = 0.0 ! ! A72 A(6,18,14) 119.3322 -DE/DX = 0.0 ! ! A73 A(6,18,19) 116.1104 -DE/DX = 0.0 ! ! A74 A(6,18,23) 123.6537 -DE/DX = 0.0 ! ! A75 A(14,18,19) 119.6406 -DE/DX = 0.0 ! ! A76 A(19,18,23) 82.21 -DE/DX = 0.0 ! ! A77 A(1,20,7) 78.9569 -DE/DX = 0.0 ! ! A78 A(1,20,12) 128.6399 -DE/DX = 0.0 ! ! A79 A(1,20,17) 90.5091 -DE/DX = 0.0 ! ! A80 A(1,20,21) 119.2523 -DE/DX = 0.0 ! ! A81 A(1,20,22) 107.2865 -DE/DX = 0.0 ! ! A82 A(7,20,12) 51.9596 -DE/DX = 0.0 ! ! A83 A(7,20,17) 46.2707 -DE/DX = 0.0 ! ! A84 A(7,20,21) 120.9329 -DE/DX = 0.0 ! ! A85 A(7,20,22) 91.5642 -DE/DX = 0.0 ! ! A86 A(12,20,17) 46.3651 -DE/DX = 0.0 ! ! A87 A(12,20,22) 90.0567 -DE/DX = 0.0 ! ! A88 A(16,20,22) 106.9642 -DE/DX = 0.0 ! ! A89 A(17,20,21) 76.1053 -DE/DX = 0.0 ! ! A90 A(17,20,22) 130.6818 -DE/DX = 0.0 ! ! A91 A(21,20,22) 126.3778 -DE/DX = 0.0 ! ! A92 A(2,22,6) 78.9564 -DE/DX = 0.0 ! ! A93 A(2,22,14) 128.6387 -DE/DX = 0.0 ! ! A94 A(2,22,19) 90.5083 -DE/DX = 0.0 ! ! A95 A(2,22,20) 107.287 -DE/DX = 0.0 ! ! A96 A(2,22,23) 119.253 -DE/DX = 0.0 ! ! A97 A(6,22,14) 51.9591 -DE/DX = 0.0 ! ! A98 A(6,22,19) 46.2698 -DE/DX = 0.0 ! ! A99 A(6,22,20) 91.5614 -DE/DX = 0.0 ! ! A100 A(6,22,23) 120.9325 -DE/DX = 0.0 ! ! A101 A(14,22,19) 46.3639 -DE/DX = 0.0 ! ! A102 A(14,22,20) 90.0553 -DE/DX = 0.0 ! ! A103 A(18,22,20) 106.9616 -DE/DX = 0.0 ! ! A104 A(19,22,20) 130.6783 -DE/DX = 0.0 ! ! A105 A(19,22,23) 76.1059 -DE/DX = 0.0 ! ! A106 A(20,22,23) 126.3788 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 174.0938 -DE/DX = 0.0 ! ! D2 D(5,1,3,8) -118.1001 -DE/DX = 0.0 ! ! D3 D(16,1,3,2) -61.3026 -DE/DX = 0.0 ! ! D4 D(16,1,3,8) 6.5034 -DE/DX = 0.0 ! ! D5 D(20,1,3,2) -7.0129 -DE/DX = 0.0 ! ! D6 D(20,1,3,8) 60.7931 -DE/DX = 0.0 ! ! D7 D(16,1,10,7) -28.2632 -DE/DX = 0.0 ! ! D8 D(20,1,10,7) -5.7355 -DE/DX = 0.0 ! ! D9 D(3,1,16,7) -36.7711 -DE/DX = 0.0 ! ! D10 D(3,1,16,12) 81.4866 -DE/DX = 0.0 ! ! D11 D(3,1,16,17) -153.9985 -DE/DX = 0.0 ! ! D12 D(3,1,16,21) 124.1188 -DE/DX = 0.0 ! ! D13 D(5,1,16,7) 97.1068 -DE/DX = 0.0 ! ! D14 D(5,1,16,12) -144.6356 -DE/DX = 0.0 ! ! D15 D(5,1,16,17) -20.1206 -DE/DX = 0.0 ! ! D16 D(5,1,16,21) -102.0034 -DE/DX = 0.0 ! ! D17 D(10,1,16,7) 19.4904 -DE/DX = 0.0 ! ! D18 D(10,1,16,12) 137.7481 -DE/DX = 0.0 ! ! D19 D(10,1,16,17) -97.737 -DE/DX = 0.0 ! ! D20 D(10,1,16,21) -179.6197 -DE/DX = 0.0 ! ! D21 D(3,1,20,7) -83.9203 -DE/DX = 0.0 ! ! D22 D(3,1,20,12) -100.2159 -DE/DX = 0.0 ! ! D23 D(3,1,20,17) -129.0054 -DE/DX = 0.0 ! ! D24 D(3,1,20,21) 156.675 -DE/DX = 0.0 ! ! D25 D(3,1,20,22) 4.2684 -DE/DX = 0.0 ! ! D26 D(5,1,20,7) 94.8395 -DE/DX = 0.0 ! ! D27 D(5,1,20,12) 78.544 -DE/DX = 0.0 ! ! D28 D(5,1,20,17) 49.7544 -DE/DX = 0.0 ! ! D29 D(5,1,20,21) -24.5652 -DE/DX = 0.0 ! ! D30 D(5,1,20,22) -176.9717 -DE/DX = 0.0 ! ! D31 D(10,1,20,7) 2.0805 -DE/DX = 0.0 ! ! D32 D(10,1,20,12) -14.215 -DE/DX = 0.0 ! ! D33 D(10,1,20,17) -43.0046 -DE/DX = 0.0 ! ! D34 D(10,1,20,21) -117.3242 -DE/DX = 0.0 ! ! D35 D(10,1,20,22) 90.2693 -DE/DX = 0.0 ! ! D36 D(4,2,3,1) -174.0945 -DE/DX = 0.0 ! ! D37 D(4,2,3,10) 118.1011 -DE/DX = 0.0 ! ! D38 D(18,2,3,1) 61.3037 -DE/DX = 0.0 ! ! D39 D(18,2,3,10) -6.5007 -DE/DX = 0.0 ! ! D40 D(22,2,3,1) 7.0124 -DE/DX = 0.0 ! ! D41 D(22,2,3,10) -60.792 -DE/DX = 0.0 ! ! D42 D(18,2,8,6) 28.262 -DE/DX = 0.0 ! ! D43 D(22,2,8,6) 5.7319 -DE/DX = 0.0 ! ! D44 D(3,2,18,6) 36.7678 -DE/DX = 0.0 ! ! D45 D(3,2,18,14) -81.4898 -DE/DX = 0.0 ! ! D46 D(3,2,18,19) 153.9956 -DE/DX = 0.0 ! ! D47 D(3,2,18,23) -124.1199 -DE/DX = 0.0 ! ! D48 D(4,2,18,6) -97.1084 -DE/DX = 0.0 ! ! D49 D(4,2,18,14) 144.6339 -DE/DX = 0.0 ! ! D50 D(4,2,18,19) 20.1193 -DE/DX = 0.0 ! ! D51 D(4,2,18,23) 102.0038 -DE/DX = 0.0 ! ! D52 D(8,2,18,6) -19.4894 -DE/DX = 0.0 ! ! D53 D(8,2,18,14) -137.747 -DE/DX = 0.0 ! ! D54 D(8,2,18,19) 97.7384 -DE/DX = 0.0 ! ! D55 D(8,2,18,23) 179.6229 -DE/DX = 0.0 ! ! D56 D(3,2,22,6) 83.9184 -DE/DX = 0.0 ! ! D57 D(3,2,22,14) 100.2151 -DE/DX = 0.0 ! ! D58 D(3,2,22,19) 129.0028 -DE/DX = 0.0 ! ! D59 D(3,2,22,20) -4.267 -DE/DX = 0.0 ! ! D60 D(3,2,22,23) -156.6775 -DE/DX = 0.0 ! ! D61 D(4,2,22,6) -94.8413 -DE/DX = 0.0 ! ! D62 D(4,2,22,14) -78.5446 -DE/DX = 0.0 ! ! D63 D(4,2,22,19) -49.7569 -DE/DX = 0.0 ! ! D64 D(4,2,22,20) 176.9733 -DE/DX = 0.0 ! ! D65 D(4,2,22,23) 24.5628 -DE/DX = 0.0 ! ! D66 D(8,2,22,6) -2.0792 -DE/DX = 0.0 ! ! D67 D(8,2,22,14) 14.2175 -DE/DX = 0.0 ! ! D68 D(8,2,22,19) 43.0052 -DE/DX = 0.0 ! ! D69 D(8,2,22,20) -90.2646 -DE/DX = 0.0 ! ! D70 D(8,2,22,23) 117.3249 -DE/DX = 0.0 ! ! D71 D(1,3,8,4) -133.4401 -DE/DX = 0.0 ! ! D72 D(1,3,8,6) -16.0012 -DE/DX = 0.0 ! ! D73 D(10,3,8,4) -169.9505 -DE/DX = 0.0 ! ! D74 D(10,3,8,6) -52.5115 -DE/DX = 0.0 ! ! D75 D(2,3,10,5) 133.4394 -DE/DX = 0.0 ! ! D76 D(2,3,10,7) 16.0 -DE/DX = 0.0 ! ! D77 D(8,3,10,5) 169.951 -DE/DX = 0.0 ! ! D78 D(8,3,10,7) 52.5116 -DE/DX = 0.0 ! ! D79 D(8,6,7,10) 0.0043 -DE/DX = 0.0 ! ! D80 D(8,6,7,11) 116.2058 -DE/DX = 0.0 ! ! D81 D(8,6,7,16) -125.613 -DE/DX = 0.0 ! ! D82 D(8,6,7,20) -80.4678 -DE/DX = 0.0 ! ! D83 D(9,6,7,10) -116.1968 -DE/DX = 0.0 ! ! D84 D(9,6,7,11) 0.0046 -DE/DX = 0.0 ! ! D85 D(9,6,7,16) 118.1858 -DE/DX = 0.0 ! ! D86 D(9,6,7,20) 163.331 -DE/DX = 0.0 ! ! D87 D(18,6,7,10) 125.6215 -DE/DX = 0.0 ! ! D88 D(18,6,7,11) -118.1771 -DE/DX = 0.0 ! ! D89 D(18,6,7,16) 0.0041 -DE/DX = 0.0 ! ! D90 D(18,6,7,20) 45.1493 -DE/DX = 0.0 ! ! D91 D(22,6,7,10) 80.4726 -DE/DX = 0.0 ! ! D92 D(22,6,7,11) -163.3259 -DE/DX = 0.0 ! ! D93 D(22,6,7,16) -45.1447 -DE/DX = 0.0 ! ! D94 D(22,6,7,20) 0.0005 -DE/DX = 0.0 ! ! D95 D(7,6,8,2) 82.0784 -DE/DX = 0.0 ! ! D96 D(7,6,8,3) 50.6555 -DE/DX = 0.0 ! ! D97 D(7,6,8,4) 102.8967 -DE/DX = 0.0 ! ! D98 D(9,6,8,2) -159.425 -DE/DX = 0.0 ! ! D99 D(9,6,8,3) 169.1522 -DE/DX = 0.0 ! ! D100 D(9,6,8,4) -138.6066 -DE/DX = 0.0 ! ! D101 D(18,6,8,2) -44.6543 -DE/DX = 0.0 ! ! D102 D(18,6,8,3) -76.0771 -DE/DX = 0.0 ! ! D103 D(18,6,8,4) -23.8359 -DE/DX = 0.0 ! ! D104 D(22,6,8,2) -2.908 -DE/DX = 0.0 ! ! D105 D(22,6,8,3) -34.3308 -DE/DX = 0.0 ! ! D106 D(22,6,8,4) 17.9104 -DE/DX = 0.0 ! ! D107 D(7,6,18,2) -89.6482 -DE/DX = 0.0 ! ! D108 D(7,6,18,14) 33.6832 -DE/DX = 0.0 ! ! D109 D(7,6,18,19) -171.2005 -DE/DX = 0.0 ! ! D110 D(7,6,18,23) -72.8656 -DE/DX = 0.0 ! ! D111 D(8,6,18,2) 36.4353 -DE/DX = 0.0 ! ! D112 D(8,6,18,14) 159.7668 -DE/DX = 0.0 ! ! D113 D(8,6,18,19) -45.117 -DE/DX = 0.0 ! ! D114 D(8,6,18,23) 53.2179 -DE/DX = 0.0 ! ! D115 D(9,6,18,2) 150.5584 -DE/DX = 0.0 ! ! D116 D(9,6,18,14) -86.1102 -DE/DX = 0.0 ! ! D117 D(9,6,18,19) 69.006 -DE/DX = 0.0 ! ! D118 D(9,6,18,23) 167.3409 -DE/DX = 0.0 ! ! D119 D(7,6,22,2) -107.3119 -DE/DX = 0.0 ! ! D120 D(7,6,22,14) 88.8472 -DE/DX = 0.0 ! ! D121 D(7,6,22,19) 151.197 -DE/DX = 0.0 ! ! D122 D(7,6,22,20) -0.001 -DE/DX = 0.0 ! ! D123 D(7,6,22,23) 135.076 -DE/DX = 0.0 ! ! D124 D(8,6,22,2) 4.8589 -DE/DX = 0.0 ! ! D125 D(8,6,22,14) -158.982 -DE/DX = 0.0 ! ! D126 D(8,6,22,19) -96.6321 -DE/DX = 0.0 ! ! D127 D(8,6,22,20) 112.1698 -DE/DX = 0.0 ! ! D128 D(8,6,22,23) -112.7532 -DE/DX = 0.0 ! ! D129 D(9,6,22,2) 114.3477 -DE/DX = 0.0 ! ! D130 D(9,6,22,14) -49.4932 -DE/DX = 0.0 ! ! D131 D(9,6,22,19) 12.8566 -DE/DX = 0.0 ! ! D132 D(9,6,22,20) -138.3414 -DE/DX = 0.0 ! ! D133 D(9,6,22,23) -3.2644 -DE/DX = 0.0 ! ! D134 D(6,7,10,1) -82.0774 -DE/DX = 0.0 ! ! D135 D(6,7,10,3) -50.6567 -DE/DX = 0.0 ! ! D136 D(6,7,10,5) -102.8938 -DE/DX = 0.0 ! ! D137 D(11,7,10,1) 159.4259 -DE/DX = 0.0 ! ! D138 D(11,7,10,3) -169.1535 -DE/DX = 0.0 ! ! D139 D(11,7,10,5) 138.6095 -DE/DX = 0.0 ! ! D140 D(16,7,10,1) 44.6556 -DE/DX = 0.0 ! ! D141 D(16,7,10,3) 76.0762 -DE/DX = 0.0 ! ! D142 D(16,7,10,5) 23.8392 -DE/DX = 0.0 ! ! D143 D(20,7,10,1) 2.9098 -DE/DX = 0.0 ! ! D144 D(20,7,10,3) 34.3305 -DE/DX = 0.0 ! ! D145 D(20,7,10,5) -17.9066 -DE/DX = 0.0 ! ! D146 D(6,7,16,1) 89.6452 -DE/DX = 0.0 ! ! D147 D(6,7,16,12) -33.6896 -DE/DX = 0.0 ! ! D148 D(6,7,16,17) 171.198 -DE/DX = 0.0 ! ! D149 D(6,7,16,21) 72.8634 -DE/DX = 0.0 ! ! D150 D(10,7,16,1) -36.4388 -DE/DX = 0.0 ! ! D151 D(10,7,16,12) -159.7736 -DE/DX = 0.0 ! ! D152 D(10,7,16,17) 45.114 -DE/DX = 0.0 ! ! D153 D(10,7,16,21) -53.2206 -DE/DX = 0.0 ! ! D154 D(11,7,16,1) -150.5618 -DE/DX = 0.0 ! ! D155 D(11,7,16,12) 86.1035 -DE/DX = 0.0 ! ! D156 D(11,7,16,17) -69.0089 -DE/DX = 0.0 ! ! D157 D(11,7,16,21) -167.3435 -DE/DX = 0.0 ! ! D158 D(6,7,20,1) 107.3088 -DE/DX = 0.0 ! ! D159 D(6,7,20,12) -88.8488 -DE/DX = 0.0 ! ! D160 D(6,7,20,17) -151.1998 -DE/DX = 0.0 ! ! D161 D(6,7,20,21) -135.0795 -DE/DX = 0.0 ! ! D162 D(6,7,20,22) -0.001 -DE/DX = 0.0 ! ! D163 D(10,7,20,1) -4.8622 -DE/DX = 0.0 ! ! D164 D(10,7,20,12) 158.9802 -DE/DX = 0.0 ! ! D165 D(10,7,20,17) 96.6292 -DE/DX = 0.0 ! ! D166 D(10,7,20,21) 112.7495 -DE/DX = 0.0 ! ! D167 D(10,7,20,22) -112.172 -DE/DX = 0.0 ! ! D168 D(11,7,20,1) -114.3587 -DE/DX = 0.0 ! ! D169 D(11,7,20,12) 49.4837 -DE/DX = 0.0 ! ! D170 D(11,7,20,17) -12.8673 -DE/DX = 0.0 ! ! D171 D(11,7,20,21) 3.2529 -DE/DX = 0.0 ! ! D172 D(11,7,20,22) 138.3314 -DE/DX = 0.0 ! ! D173 D(13,12,14,15) 0.0003 -DE/DX = 0.0 ! ! D174 D(13,12,14,18) -165.619 -DE/DX = 0.0 ! ! D175 D(13,12,14,22) -116.1186 -DE/DX = 0.0 ! ! D176 D(13,12,14,23) -98.0282 -DE/DX = 0.0 ! ! D177 D(16,12,14,15) 165.6193 -DE/DX = 0.0 ! ! D178 D(16,12,14,18) 0.0001 -DE/DX = 0.0 ! ! D179 D(16,12,14,22) 49.5005 -DE/DX = 0.0 ! ! D180 D(16,12,14,23) 67.5909 -DE/DX = 0.0 ! ! D181 D(20,12,14,15) 116.1198 -DE/DX = 0.0 ! ! D182 D(20,12,14,18) -49.4994 -DE/DX = 0.0 ! ! D183 D(20,12,14,22) 0.001 -DE/DX = 0.0 ! ! D184 D(20,12,14,23) 18.0914 -DE/DX = 0.0 ! ! D185 D(21,12,14,15) 98.0295 -DE/DX = 0.0 ! ! D186 D(21,12,14,18) -67.5897 -DE/DX = 0.0 ! ! D187 D(21,12,14,22) -18.0894 -DE/DX = 0.0 ! ! D188 D(21,12,14,23) 0.0011 -DE/DX = 0.0 ! ! D189 D(13,12,16,1) 104.1049 -DE/DX = 0.0 ! ! D190 D(13,12,16,7) -158.8653 -DE/DX = 0.0 ! ! D191 D(13,12,16,17) -4.637 -DE/DX = 0.0 ! ! D192 D(14,12,16,1) -61.436 -DE/DX = 0.0 ! ! D193 D(14,12,16,7) 35.5937 -DE/DX = 0.0 ! ! D194 D(14,12,16,17) -170.1779 -DE/DX = 0.0 ! ! D195 D(13,12,20,1) -125.2379 -DE/DX = 0.0 ! ! D196 D(13,12,20,7) -145.7054 -DE/DX = 0.0 ! ! D197 D(13,12,20,17) -83.5259 -DE/DX = 0.0 ! ! D198 D(13,12,20,22) 122.3527 -DE/DX = 0.0 ! ! D199 D(14,12,20,1) 112.4075 -DE/DX = 0.0 ! ! D200 D(14,12,20,7) 91.94 -DE/DX = 0.0 ! ! D201 D(14,12,20,17) 154.1195 -DE/DX = 0.0 ! ! D202 D(14,12,20,22) -0.0019 -DE/DX = 0.0 ! ! D203 D(12,14,18,2) 61.435 -DE/DX = 0.0 ! ! D204 D(12,14,18,6) -35.5918 -DE/DX = 0.0 ! ! D205 D(12,14,18,19) 170.1758 -DE/DX = 0.0 ! ! D206 D(15,14,18,2) -104.1061 -DE/DX = 0.0 ! ! D207 D(15,14,18,6) 158.867 -DE/DX = 0.0 ! ! D208 D(15,14,18,19) 4.6347 -DE/DX = 0.0 ! ! D209 D(12,14,22,2) -112.4104 -DE/DX = 0.0 ! ! D210 D(12,14,22,6) -91.9413 -DE/DX = 0.0 ! ! D211 D(12,14,22,19) -154.1203 -DE/DX = 0.0 ! ! D212 D(12,14,22,20) -0.0019 -DE/DX = 0.0 ! ! D213 D(15,14,22,2) 125.2361 -DE/DX = 0.0 ! ! D214 D(15,14,22,6) 145.7052 -DE/DX = 0.0 ! ! D215 D(15,14,22,19) 83.5261 -DE/DX = 0.0 ! ! D216 D(15,14,22,20) -122.3554 -DE/DX = 0.0 ! ! D217 D(20,16,21,12) -109.666 -DE/DX = 0.0 ! ! D218 D(22,18,23,14) 109.6667 -DE/DX = 0.0 ! ! D219 D(1,20,22,2) -0.0008 -DE/DX = 0.0 ! ! D220 D(1,20,22,6) -78.9191 -DE/DX = 0.0 ! ! D221 D(1,20,22,14) -130.8634 -DE/DX = 0.0 ! ! D222 D(1,20,22,18) -105.7673 -DE/DX = 0.0 ! ! D223 D(1,20,22,19) -106.2452 -DE/DX = 0.0 ! ! D224 D(1,20,22,23) 149.8747 -DE/DX = 0.0 ! ! D225 D(7,20,22,2) 78.9188 -DE/DX = 0.0 ! ! D226 D(7,20,22,6) 0.0005 -DE/DX = 0.0 ! ! D227 D(7,20,22,14) -51.9438 -DE/DX = 0.0 ! ! D228 D(7,20,22,18) -26.8477 -DE/DX = 0.0 ! ! D229 D(7,20,22,19) -27.3255 -DE/DX = 0.0 ! ! D230 D(7,20,22,23) -131.2057 -DE/DX = 0.0 ! ! D231 D(12,20,22,2) 130.8636 -DE/DX = 0.0 ! ! D232 D(12,20,22,6) 51.9453 -DE/DX = 0.0 ! ! D233 D(12,20,22,14) 0.001 -DE/DX = 0.0 ! ! D234 D(12,20,22,18) 25.0971 -DE/DX = 0.0 ! ! D235 D(12,20,22,19) 24.6193 -DE/DX = 0.0 ! ! D236 D(12,20,22,23) -79.2609 -DE/DX = 0.0 ! ! D237 D(16,20,22,2) 105.7675 -DE/DX = 0.0 ! ! D238 D(16,20,22,6) 26.8492 -DE/DX = 0.0 ! ! D239 D(16,20,22,14) -25.0952 -DE/DX = 0.0 ! ! D240 D(16,20,22,18) 0.001 -DE/DX = 0.0 ! ! D241 D(16,20,22,19) -0.4769 -DE/DX = 0.0 ! ! D242 D(16,20,22,23) -104.357 -DE/DX = 0.0 ! ! D243 D(17,20,22,2) 106.2462 -DE/DX = 0.0 ! ! D244 D(17,20,22,6) 27.3279 -DE/DX = 0.0 ! ! D245 D(17,20,22,14) -24.6164 -DE/DX = 0.0 ! ! D246 D(17,20,22,18) 0.4797 -DE/DX = 0.0 ! ! D247 D(17,20,22,19) 0.0019 -DE/DX = 0.0 ! ! D248 D(17,20,22,23) -103.8783 -DE/DX = 0.0 ! ! D249 D(21,20,22,2) -149.8722 -DE/DX = 0.0 ! ! D250 D(21,20,22,6) 131.2096 -DE/DX = 0.0 ! ! D251 D(21,20,22,14) 79.2652 -DE/DX = 0.0 ! ! D252 D(21,20,22,18) 104.3613 -DE/DX = 0.0 ! ! D253 D(21,20,22,19) 103.8835 -DE/DX = 0.0 ! ! D254 D(21,20,22,23) 0.0034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486211 -1.138601 -0.193947 2 6 0 1.486228 1.138600 -0.193961 3 8 0 2.035857 -0.000003 0.407668 4 8 0 1.876875 2.242633 0.077250 5 8 0 1.876841 -2.242641 0.077261 6 6 0 -1.034446 0.779154 1.444149 7 6 0 -1.034481 -0.779195 1.444124 8 1 0 -0.079478 1.183065 1.791540 9 1 0 -1.782586 1.140624 2.161829 10 1 0 -0.079560 -1.183166 1.791573 11 1 0 -1.782696 -1.140652 2.161733 12 6 0 -2.333081 -0.701687 -0.701130 13 1 0 -2.870560 -1.239754 -1.478741 14 6 0 -2.333097 0.701724 -0.701091 15 1 0 -2.870593 1.239822 -1.478671 16 6 0 -1.410366 -1.367219 0.099996 17 1 0 -1.284360 -2.442322 -0.004168 18 6 0 -1.410401 1.367236 0.100066 19 1 0 -1.284395 2.442345 -0.004063 20 6 0 0.413721 -0.698987 -1.113270 21 1 0 0.126726 -1.339626 -1.934188 22 6 0 0.413744 0.698993 -1.113284 23 1 0 0.126726 1.339638 -1.934186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277201 0.000000 3 O 1.400163 1.400167 0.000000 4 O 3.414515 1.202102 2.272414 0.000000 5 O 1.202102 3.414518 2.272417 4.485274 0.000000 6 C 3.565789 3.027607 3.332887 3.533550 4.413074 7 C 3.027596 3.565843 3.332920 4.413138 3.533523 8 H 3.432736 2.528958 2.790949 2.808699 4.301325 9 H 4.629210 4.029255 4.354149 4.353338 5.402158 10 H 2.529015 3.432876 2.791067 4.301470 2.808711 11 H 4.029266 4.629271 4.354213 5.402235 4.353345 12 C 3.877515 4.269777 4.561734 5.196020 4.550151 13 H 4.543389 5.127263 5.400782 6.089849 5.095561 14 C 4.269790 3.877536 4.561746 4.550174 5.196027 15 H 5.127295 4.543414 5.400805 5.095584 6.089877 16 C 2.920416 3.841327 3.720268 4.882366 3.401854 17 H 3.067861 4.531576 4.142267 5.652330 3.168548 18 C 3.841357 2.920477 3.720303 3.401915 4.882386 19 H 4.531610 3.067925 4.142301 3.168616 5.652355 20 C 1.479409 2.317785 2.330913 3.494465 2.437407 21 H 2.217442 3.319373 3.305096 4.465589 2.815007 22 C 2.317783 1.479402 2.330910 2.437406 3.494461 23 H 3.319382 2.217441 3.305102 2.815013 4.465596 6 7 8 9 10 6 C 0.000000 7 C 1.558349 0.000000 8 H 1.093521 2.209795 0.000000 9 H 1.097925 2.181849 1.743414 0.000000 10 H 2.209799 1.093521 2.366231 2.904718 0.000000 11 H 2.181848 1.097925 2.904764 2.281276 1.743416 12 C 2.912313 2.508881 3.852846 3.448723 3.394665 13 H 3.998824 3.482304 4.935071 4.483708 4.299748 14 C 2.508893 2.912297 3.394657 2.948221 3.852871 15 H 3.482316 3.998808 4.299747 3.800900 4.935102 16 C 2.560270 1.514510 3.337144 3.267871 2.160174 17 H 3.540902 2.219455 4.221343 4.216310 2.502339 18 C 1.514510 2.560268 2.160176 2.107307 3.337197 19 H 2.219459 3.540907 2.502359 2.575609 4.221406 20 C 3.289754 2.940066 3.496182 4.351345 2.985945 21 H 4.153397 3.616003 4.504169 5.155043 3.734746 22 C 2.940092 3.289792 2.985900 3.968031 3.496293 23 H 3.616021 4.153412 3.734711 4.523540 4.504262 11 12 13 14 15 11 H 0.000000 12 C 2.948152 0.000000 13 H 3.800832 1.087694 0.000000 14 C 3.448630 1.403411 2.159385 0.000000 15 H 4.483605 2.159386 2.479576 1.087696 0.000000 16 C 2.107302 1.391452 2.154257 2.402852 3.379514 17 H 2.575619 2.148344 2.477209 3.386824 4.271824 18 C 3.267809 2.402852 3.379511 1.391448 2.154253 19 H 4.216259 3.386825 4.271820 2.148345 2.477207 20 C 3.967992 2.777551 3.348507 3.110770 3.831347 21 H 4.523500 2.824544 3.033336 3.426130 3.980574 22 C 4.351365 3.110759 3.831312 2.777597 3.348563 23 H 5.155025 3.426089 3.980505 2.824568 3.033377 16 17 18 19 20 16 C 0.000000 17 H 1.087462 0.000000 18 C 2.734455 3.813067 0.000000 19 H 3.813066 4.884667 1.087465 0.000000 20 C 2.290380 2.674473 3.011459 3.739239 0.000000 21 H 2.549768 2.632884 3.718609 4.474366 1.080135 22 C 3.011421 3.739192 2.290474 2.674570 1.397980 23 H 3.718551 4.474299 2.549844 2.632983 2.216362 21 22 23 21 H 0.000000 22 C 2.216355 0.000000 23 H 2.679264 1.080132 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 -1.486211 1.138601 -0.193947 2 6 0 -1.486228 -1.138600 -0.193961 3 8 0 -2.035857 0.000003 0.407668 4 8 0 -1.876875 -2.242633 0.077250 5 8 0 -1.876841 2.242641 0.077261 6 6 0 1.034446 -0.779154 1.444149 7 6 0 1.034481 0.779195 1.444124 8 1 0 0.079478 -1.183065 1.791540 9 1 0 1.782586 -1.140624 2.161829 10 1 0 0.079560 1.183166 1.791573 11 1 0 1.782696 1.140652 2.161733 12 6 0 2.333081 0.701687 -0.701130 13 1 0 2.870560 1.239754 -1.478741 14 6 0 2.333097 -0.701724 -0.701091 15 1 0 2.870593 -1.239822 -1.478671 16 6 0 1.410366 1.367219 0.099996 17 1 0 1.284360 2.442322 -0.004168 18 6 0 1.410401 -1.367236 0.100066 19 1 0 1.284395 -2.442345 -0.004063 20 6 0 -0.413721 0.698987 -1.113270 21 1 0 -0.126726 1.339626 -1.934188 22 6 0 -0.413744 -0.698993 -1.113284 23 1 0 -0.126726 -1.339638 -1.934186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959282 0.8577310 0.6606688 1|1|UNPC-CHWS-282|FOpt|RB3LYP|6-31G(d)|C10H10O3|NF710|14-Mar-2013|0||# opt=noeigen freq rb3lyp/6-31g(d) geom=connectivity||Exo TS HF B3YLP 6 31G op freq||0,1|C,1.486211,-1.138601,-0.193947|C,1.486228,1.1386,-0.1 93961|O,2.035857,-0.000003,0.407668|O,1.876875,2.242633,0.07725|O,1.87 6841,-2.242641,0.077261|C,-1.034446,0.779154,1.444149|C,-1.034481,-0.7 79195,1.444124|H,-0.079478,1.183065,1.79154|H,-1.782586,1.140624,2.161 829|H,-0.07956,-1.183166,1.791573|H,-1.782696,-1.140652,2.161733|C,-2. 333081,-0.701687,-0.70113|H,-2.87056,-1.239754,-1.478741|C,-2.333097,0 .701724,-0.701091|H,-2.870593,1.239822,-1.478671|C,-1.410366,-1.367219 ,0.099996|H,-1.28436,-2.442322,-0.004168|C,-1.410401,1.367236,0.100066 |H,-1.284395,2.442345,-0.004063|C,0.413721,-0.698987,-1.11327|H,0.1267 26,-1.339626,-1.934188|C,0.413744,0.698993,-1.113284|H,0.126726,1.3396 38,-1.934186||Version=EM64W-G09RevC.01|State=1-A|HF=-612.6793109|RMSD= 4.572e-009|RMSF=1.861e-005|Dipole=-2.0870127,-0.0000076,-0.6418591|Qua drupole=-3.1308386,-3.4060555,6.536894,-0.0001628,-1.3368531,0.0001032 |PG=C01 [X(C10H10O3)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 17:43:03 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\nf710\Chem labs\COMP 3\Project\EXOHF631GNFDA_NEW.chk ---------------------------- Exo TS HF B3YLP 631G op freq ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.486211,-1.138601,-0.193947 C,0,1.486228,1.1386,-0.193961 O,0,2.035857,-0.000003,0.407668 O,0,1.876875,2.242633,0.07725 O,0,1.876841,-2.242641,0.077261 C,0,-1.034446,0.779154,1.444149 C,0,-1.034481,-0.779195,1.444124 H,0,-0.079478,1.183065,1.79154 H,0,-1.782586,1.140624,2.161829 H,0,-0.07956,-1.183166,1.791573 H,0,-1.782696,-1.140652,2.161733 C,0,-2.333081,-0.701687,-0.70113 H,0,-2.87056,-1.239754,-1.478741 C,0,-2.333097,0.701724,-0.701091 H,0,-2.870593,1.239822,-1.478671 C,0,-1.410366,-1.367219,0.099996 H,0,-1.28436,-2.442322,-0.004168 C,0,-1.410401,1.367236,0.100066 H,0,-1.284395,2.442345,-0.004063 C,0,0.413721,-0.698987,-1.11327 H,0,0.126726,-1.339626,-1.934188 C,0,0.413744,0.698993,-1.113284 H,0,0.126726,1.339638,-1.934186 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4002 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2021 calculate D2E/DX2 analytically ! ! R3 R(1,10) 2.529 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.9204 calculate D2E/DX2 analytically ! ! R5 R(1,20) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4002 calculate D2E/DX2 analytically ! ! R7 R(2,4) 1.2021 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.529 calculate D2E/DX2 analytically ! ! R9 R(2,18) 2.9205 calculate D2E/DX2 analytically ! ! R10 R(2,22) 1.4794 calculate D2E/DX2 analytically ! ! R11 R(3,8) 2.7909 calculate D2E/DX2 analytically ! ! R12 R(3,10) 2.7911 calculate D2E/DX2 analytically ! ! R13 R(4,8) 2.8087 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.8087 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5583 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0935 calculate D2E/DX2 analytically ! ! R17 R(6,9) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(6,18) 1.5145 calculate D2E/DX2 analytically ! ! R19 R(6,22) 2.9401 calculate D2E/DX2 analytically ! ! R20 R(7,10) 1.0935 calculate D2E/DX2 analytically ! ! R21 R(7,11) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(7,16) 1.5145 calculate D2E/DX2 analytically ! ! R23 R(7,20) 2.9401 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.0877 calculate D2E/DX2 analytically ! ! R25 R(12,14) 1.4034 calculate D2E/DX2 analytically ! ! R26 R(12,16) 1.3915 calculate D2E/DX2 analytically ! ! R27 R(12,20) 2.7776 calculate D2E/DX2 analytically ! ! R28 R(12,21) 2.8245 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.0877 calculate D2E/DX2 analytically ! ! R30 R(14,18) 1.3914 calculate D2E/DX2 analytically ! ! R31 R(14,22) 2.7776 calculate D2E/DX2 analytically ! ! R32 R(14,23) 2.8246 calculate D2E/DX2 analytically ! ! R33 R(16,17) 1.0875 calculate D2E/DX2 analytically ! ! R34 R(16,20) 2.2904 calculate D2E/DX2 analytically ! ! R35 R(16,21) 2.5498 calculate D2E/DX2 analytically ! ! R36 R(17,20) 2.6745 calculate D2E/DX2 analytically ! ! R37 R(18,19) 1.0875 calculate D2E/DX2 analytically ! ! R38 R(18,22) 2.2905 calculate D2E/DX2 analytically ! ! R39 R(18,23) 2.5498 calculate D2E/DX2 analytically ! ! R40 R(19,22) 2.6746 calculate D2E/DX2 analytically ! ! R41 R(20,21) 1.0801 calculate D2E/DX2 analytically ! ! R42 R(20,22) 1.398 calculate D2E/DX2 analytically ! ! R43 R(22,23) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 121.49 calculate D2E/DX2 analytically ! ! A2 A(3,1,16) 114.1901 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 108.0559 calculate D2E/DX2 analytically ! ! A4 A(5,1,16) 103.1616 calculate D2E/DX2 analytically ! ! A5 A(5,1,20) 130.4427 calculate D2E/DX2 analytically ! ! A6 A(10,1,16) 46.015 calculate D2E/DX2 analytically ! ! A7 A(10,1,20) 92.5376 calculate D2E/DX2 analytically ! ! A8 A(3,2,4) 121.4895 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 114.1887 calculate D2E/DX2 analytically ! ! A10 A(3,2,22) 108.0559 calculate D2E/DX2 analytically ! ! A11 A(4,2,18) 103.1618 calculate D2E/DX2 analytically ! ! A12 A(4,2,22) 130.4433 calculate D2E/DX2 analytically ! ! A13 A(8,2,18) 46.0146 calculate D2E/DX2 analytically ! ! A14 A(8,2,22) 92.5379 calculate D2E/DX2 analytically ! ! A15 A(1,3,2) 108.8176 calculate D2E/DX2 analytically ! ! A16 A(1,3,8) 105.0835 calculate D2E/DX2 analytically ! ! A17 A(2,3,10) 105.085 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 50.1624 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 111.6781 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 109.2218 calculate D2E/DX2 analytically ! ! A21 A(7,6,18) 112.8474 calculate D2E/DX2 analytically ! ! A22 A(7,6,22) 88.4375 calculate D2E/DX2 analytically ! ! A23 A(8,6,9) 105.4151 calculate D2E/DX2 analytically ! ! A24 A(8,6,18) 110.8113 calculate D2E/DX2 analytically ! ! A25 A(8,6,22) 81.735 calculate D2E/DX2 analytically ! ! A26 A(9,6,18) 106.4466 calculate D2E/DX2 analytically ! ! A27 A(9,6,22) 155.9528 calculate D2E/DX2 analytically ! ! A28 A(6,7,10) 111.6785 calculate D2E/DX2 analytically ! ! A29 A(6,7,11) 109.2216 calculate D2E/DX2 analytically ! ! A30 A(6,7,16) 112.8475 calculate D2E/DX2 analytically ! ! A31 A(6,7,20) 88.4369 calculate D2E/DX2 analytically ! ! A32 A(10,7,11) 105.4152 calculate D2E/DX2 analytically ! ! A33 A(10,7,16) 110.8112 calculate D2E/DX2 analytically ! ! A34 A(10,7,20) 81.7388 calculate D2E/DX2 analytically ! ! A35 A(11,7,16) 106.4462 calculate D2E/DX2 analytically ! ! A36 A(11,7,20) 155.9506 calculate D2E/DX2 analytically ! ! A37 A(2,8,6) 106.5445 calculate D2E/DX2 analytically ! ! A38 A(3,8,4) 47.883 calculate D2E/DX2 analytically ! ! A39 A(3,8,6) 110.3529 calculate D2E/DX2 analytically ! ! A40 A(4,8,6) 123.623 calculate D2E/DX2 analytically ! ! A41 A(1,10,7) 106.5403 calculate D2E/DX2 analytically ! ! A42 A(3,10,5) 47.8819 calculate D2E/DX2 analytically ! ! A43 A(3,10,7) 110.3476 calculate D2E/DX2 analytically ! ! A44 A(5,10,7) 123.62 calculate D2E/DX2 analytically ! ! A45 A(13,12,14) 119.65 calculate D2E/DX2 analytically ! ! A46 A(13,12,16) 120.1779 calculate D2E/DX2 analytically ! ! A47 A(13,12,20) 112.5243 calculate D2E/DX2 analytically ! ! A48 A(13,12,21) 90.373 calculate D2E/DX2 analytically ! ! A49 A(14,12,16) 118.5739 calculate D2E/DX2 analytically ! ! A50 A(14,12,20) 89.9452 calculate D2E/DX2 analytically ! ! A51 A(14,12,21) 103.0545 calculate D2E/DX2 analytically ! ! A52 A(12,14,15) 119.6499 calculate D2E/DX2 analytically ! ! A53 A(12,14,18) 118.5742 calculate D2E/DX2 analytically ! ! A54 A(12,14,22) 89.9428 calculate D2E/DX2 analytically ! ! A55 A(12,14,23) 103.0513 calculate D2E/DX2 analytically ! ! A56 A(15,14,18) 120.1777 calculate D2E/DX2 analytically ! ! A57 A(15,14,22) 112.525 calculate D2E/DX2 analytically ! ! A58 A(15,14,23) 90.374 calculate D2E/DX2 analytically ! ! A59 A(1,16,7) 79.2089 calculate D2E/DX2 analytically ! ! A60 A(1,16,12) 124.2168 calculate D2E/DX2 analytically ! ! A61 A(1,16,17) 87.2961 calculate D2E/DX2 analytically ! ! A62 A(1,16,21) 47.2297 calculate D2E/DX2 analytically ! ! A63 A(7,16,12) 119.331 calculate D2E/DX2 analytically ! ! A64 A(7,16,17) 116.1102 calculate D2E/DX2 analytically ! ! A65 A(7,16,21) 123.6571 calculate D2E/DX2 analytically ! ! A66 A(12,16,17) 119.6403 calculate D2E/DX2 analytically ! ! A67 A(17,16,21) 82.2084 calculate D2E/DX2 analytically ! ! A68 A(2,18,6) 79.2072 calculate D2E/DX2 analytically ! ! A69 A(2,18,14) 124.2145 calculate D2E/DX2 analytically ! ! A70 A(2,18,19) 87.2965 calculate D2E/DX2 analytically ! ! A71 A(2,18,23) 47.2285 calculate D2E/DX2 analytically ! ! A72 A(6,18,14) 119.3322 calculate D2E/DX2 analytically ! ! A73 A(6,18,19) 116.1104 calculate D2E/DX2 analytically ! ! A74 A(6,18,23) 123.6537 calculate D2E/DX2 analytically ! ! A75 A(14,18,19) 119.6406 calculate D2E/DX2 analytically ! ! A76 A(19,18,23) 82.21 calculate D2E/DX2 analytically ! ! A77 A(1,20,7) 78.9569 calculate D2E/DX2 analytically ! ! A78 A(1,20,12) 128.6399 calculate D2E/DX2 analytically ! ! A79 A(1,20,17) 90.5091 calculate D2E/DX2 analytically ! ! A80 A(1,20,21) 119.2523 calculate D2E/DX2 analytically ! ! A81 A(1,20,22) 107.2865 calculate D2E/DX2 analytically ! ! A82 A(7,20,12) 51.9596 calculate D2E/DX2 analytically ! ! A83 A(7,20,17) 46.2707 calculate D2E/DX2 analytically ! ! A84 A(7,20,21) 120.9329 calculate D2E/DX2 analytically ! ! A85 A(7,20,22) 91.5642 calculate D2E/DX2 analytically ! ! A86 A(12,20,17) 46.3651 calculate D2E/DX2 analytically ! ! A87 A(12,20,22) 90.0567 calculate D2E/DX2 analytically ! ! A88 A(16,20,22) 106.9642 calculate D2E/DX2 analytically ! ! A89 A(17,20,21) 76.1053 calculate D2E/DX2 analytically ! ! A90 A(17,20,22) 130.6818 calculate D2E/DX2 analytically ! ! A91 A(21,20,22) 126.3778 calculate D2E/DX2 analytically ! ! A92 A(2,22,6) 78.9564 calculate D2E/DX2 analytically ! ! A93 A(2,22,14) 128.6387 calculate D2E/DX2 analytically ! ! A94 A(2,22,19) 90.5083 calculate D2E/DX2 analytically ! ! A95 A(2,22,20) 107.287 calculate D2E/DX2 analytically ! ! A96 A(2,22,23) 119.253 calculate D2E/DX2 analytically ! ! A97 A(6,22,14) 51.9591 calculate D2E/DX2 analytically ! ! A98 A(6,22,19) 46.2698 calculate D2E/DX2 analytically ! ! A99 A(6,22,20) 91.5614 calculate D2E/DX2 analytically ! ! A100 A(6,22,23) 120.9325 calculate D2E/DX2 analytically ! ! A101 A(14,22,19) 46.3639 calculate D2E/DX2 analytically ! ! A102 A(14,22,20) 90.0553 calculate D2E/DX2 analytically ! ! A103 A(18,22,20) 106.9616 calculate D2E/DX2 analytically ! ! A104 A(19,22,20) 130.6783 calculate D2E/DX2 analytically ! ! A105 A(19,22,23) 76.1059 calculate D2E/DX2 analytically ! ! A106 A(20,22,23) 126.3788 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) 174.0938 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,8) -118.1001 calculate D2E/DX2 analytically ! ! D3 D(16,1,3,2) -61.3026 calculate D2E/DX2 analytically ! ! D4 D(16,1,3,8) 6.5034 calculate D2E/DX2 analytically ! ! D5 D(20,1,3,2) -7.0129 calculate D2E/DX2 analytically ! ! D6 D(20,1,3,8) 60.7931 calculate D2E/DX2 analytically ! ! D7 D(16,1,10,7) -28.2632 calculate D2E/DX2 analytically ! ! D8 D(20,1,10,7) -5.7355 calculate D2E/DX2 analytically ! ! D9 D(3,1,16,7) -36.7711 calculate D2E/DX2 analytically ! ! D10 D(3,1,16,12) 81.4866 calculate D2E/DX2 analytically ! ! D11 D(3,1,16,17) -153.9985 calculate D2E/DX2 analytically ! ! D12 D(3,1,16,21) 124.1188 calculate D2E/DX2 analytically ! ! D13 D(5,1,16,7) 97.1068 calculate D2E/DX2 analytically ! ! D14 D(5,1,16,12) -144.6356 calculate D2E/DX2 analytically ! ! D15 D(5,1,16,17) -20.1206 calculate D2E/DX2 analytically ! ! D16 D(5,1,16,21) -102.0034 calculate D2E/DX2 analytically ! ! D17 D(10,1,16,7) 19.4904 calculate D2E/DX2 analytically ! ! D18 D(10,1,16,12) 137.7481 calculate D2E/DX2 analytically ! ! D19 D(10,1,16,17) -97.737 calculate D2E/DX2 analytically ! ! D20 D(10,1,16,21) -179.6197 calculate D2E/DX2 analytically ! ! D21 D(3,1,20,7) -83.9203 calculate D2E/DX2 analytically ! ! D22 D(3,1,20,12) -100.2159 calculate D2E/DX2 analytically ! ! D23 D(3,1,20,17) -129.0054 calculate D2E/DX2 analytically ! ! D24 D(3,1,20,21) 156.675 calculate D2E/DX2 analytically ! ! D25 D(3,1,20,22) 4.2684 calculate D2E/DX2 analytically ! ! D26 D(5,1,20,7) 94.8395 calculate D2E/DX2 analytically ! ! D27 D(5,1,20,12) 78.544 calculate D2E/DX2 analytically ! ! D28 D(5,1,20,17) 49.7544 calculate D2E/DX2 analytically ! ! D29 D(5,1,20,21) -24.5652 calculate D2E/DX2 analytically ! ! D30 D(5,1,20,22) -176.9717 calculate D2E/DX2 analytically ! ! D31 D(10,1,20,7) 2.0805 calculate D2E/DX2 analytically ! ! D32 D(10,1,20,12) -14.215 calculate D2E/DX2 analytically ! ! D33 D(10,1,20,17) -43.0046 calculate D2E/DX2 analytically ! ! D34 D(10,1,20,21) -117.3242 calculate D2E/DX2 analytically ! ! D35 D(10,1,20,22) 90.2693 calculate D2E/DX2 analytically ! ! D36 D(4,2,3,1) -174.0945 calculate D2E/DX2 analytically ! ! D37 D(4,2,3,10) 118.1011 calculate D2E/DX2 analytically ! ! D38 D(18,2,3,1) 61.3037 calculate D2E/DX2 analytically ! ! D39 D(18,2,3,10) -6.5007 calculate D2E/DX2 analytically ! ! D40 D(22,2,3,1) 7.0124 calculate D2E/DX2 analytically ! ! D41 D(22,2,3,10) -60.792 calculate D2E/DX2 analytically ! ! D42 D(18,2,8,6) 28.262 calculate D2E/DX2 analytically ! ! D43 D(22,2,8,6) 5.7319 calculate D2E/DX2 analytically ! ! D44 D(3,2,18,6) 36.7678 calculate D2E/DX2 analytically ! ! D45 D(3,2,18,14) -81.4898 calculate D2E/DX2 analytically ! ! D46 D(3,2,18,19) 153.9956 calculate D2E/DX2 analytically ! ! D47 D(3,2,18,23) -124.1199 calculate D2E/DX2 analytically ! ! D48 D(4,2,18,6) -97.1084 calculate D2E/DX2 analytically ! ! D49 D(4,2,18,14) 144.6339 calculate D2E/DX2 analytically ! ! D50 D(4,2,18,19) 20.1193 calculate D2E/DX2 analytically ! ! D51 D(4,2,18,23) 102.0038 calculate D2E/DX2 analytically ! ! D52 D(8,2,18,6) -19.4894 calculate D2E/DX2 analytically ! ! D53 D(8,2,18,14) -137.747 calculate D2E/DX2 analytically ! ! D54 D(8,2,18,19) 97.7384 calculate D2E/DX2 analytically ! ! D55 D(8,2,18,23) 179.6229 calculate D2E/DX2 analytically ! ! D56 D(3,2,22,6) 83.9184 calculate D2E/DX2 analytically ! ! D57 D(3,2,22,14) 100.2151 calculate D2E/DX2 analytically ! ! D58 D(3,2,22,19) 129.0028 calculate D2E/DX2 analytically ! ! D59 D(3,2,22,20) -4.267 calculate D2E/DX2 analytically ! ! D60 D(3,2,22,23) -156.6775 calculate D2E/DX2 analytically ! ! D61 D(4,2,22,6) -94.8413 calculate D2E/DX2 analytically ! ! D62 D(4,2,22,14) -78.5446 calculate D2E/DX2 analytically ! ! D63 D(4,2,22,19) -49.7569 calculate D2E/DX2 analytically ! ! D64 D(4,2,22,20) 176.9733 calculate D2E/DX2 analytically ! ! D65 D(4,2,22,23) 24.5628 calculate D2E/DX2 analytically ! ! D66 D(8,2,22,6) -2.0792 calculate D2E/DX2 analytically ! ! D67 D(8,2,22,14) 14.2175 calculate D2E/DX2 analytically ! ! D68 D(8,2,22,19) 43.0052 calculate D2E/DX2 analytically ! ! D69 D(8,2,22,20) -90.2646 calculate D2E/DX2 analytically ! ! D70 D(8,2,22,23) 117.3249 calculate D2E/DX2 analytically ! ! D71 D(1,3,8,4) -133.4401 calculate D2E/DX2 analytically ! ! D72 D(1,3,8,6) -16.0012 calculate D2E/DX2 analytically ! ! D73 D(10,3,8,4) -169.9505 calculate D2E/DX2 analytically ! ! D74 D(10,3,8,6) -52.5115 calculate D2E/DX2 analytically ! ! D75 D(2,3,10,5) 133.4394 calculate D2E/DX2 analytically ! ! D76 D(2,3,10,7) 16.0 calculate D2E/DX2 analytically ! ! D77 D(8,3,10,5) 169.951 calculate D2E/DX2 analytically ! ! D78 D(8,3,10,7) 52.5116 calculate D2E/DX2 analytically ! ! D79 D(8,6,7,10) 0.0043 calculate D2E/DX2 analytically ! ! D80 D(8,6,7,11) 116.2058 calculate D2E/DX2 analytically ! ! D81 D(8,6,7,16) -125.613 calculate D2E/DX2 analytically ! ! D82 D(8,6,7,20) -80.4678 calculate D2E/DX2 analytically ! ! D83 D(9,6,7,10) -116.1968 calculate D2E/DX2 analytically ! ! D84 D(9,6,7,11) 0.0046 calculate D2E/DX2 analytically ! ! D85 D(9,6,7,16) 118.1858 calculate D2E/DX2 analytically ! ! D86 D(9,6,7,20) 163.331 calculate D2E/DX2 analytically ! ! D87 D(18,6,7,10) 125.6215 calculate D2E/DX2 analytically ! ! D88 D(18,6,7,11) -118.1771 calculate D2E/DX2 analytically ! ! D89 D(18,6,7,16) 0.0041 calculate D2E/DX2 analytically ! ! D90 D(18,6,7,20) 45.1493 calculate D2E/DX2 analytically ! ! D91 D(22,6,7,10) 80.4726 calculate D2E/DX2 analytically ! ! D92 D(22,6,7,11) -163.3259 calculate D2E/DX2 analytically ! ! D93 D(22,6,7,16) -45.1447 calculate D2E/DX2 analytically ! ! D94 D(22,6,7,20) 0.0005 calculate D2E/DX2 analytically ! ! D95 D(7,6,8,2) 82.0784 calculate D2E/DX2 analytically ! ! D96 D(7,6,8,3) 50.6555 calculate D2E/DX2 analytically ! ! D97 D(7,6,8,4) 102.8967 calculate D2E/DX2 analytically ! ! D98 D(9,6,8,2) -159.425 calculate D2E/DX2 analytically ! ! D99 D(9,6,8,3) 169.1522 calculate D2E/DX2 analytically ! ! D100 D(9,6,8,4) -138.6066 calculate D2E/DX2 analytically ! ! D101 D(18,6,8,2) -44.6543 calculate D2E/DX2 analytically ! ! D102 D(18,6,8,3) -76.0771 calculate D2E/DX2 analytically ! ! D103 D(18,6,8,4) -23.8359 calculate D2E/DX2 analytically ! ! D104 D(22,6,8,2) -2.908 calculate D2E/DX2 analytically ! ! D105 D(22,6,8,3) -34.3308 calculate D2E/DX2 analytically ! ! D106 D(22,6,8,4) 17.9104 calculate D2E/DX2 analytically ! ! D107 D(7,6,18,2) -89.6482 calculate D2E/DX2 analytically ! ! D108 D(7,6,18,14) 33.6832 calculate D2E/DX2 analytically ! ! D109 D(7,6,18,19) -171.2005 calculate D2E/DX2 analytically ! ! D110 D(7,6,18,23) -72.8656 calculate D2E/DX2 analytically ! ! D111 D(8,6,18,2) 36.4353 calculate D2E/DX2 analytically ! ! D112 D(8,6,18,14) 159.7668 calculate D2E/DX2 analytically ! ! D113 D(8,6,18,19) -45.117 calculate D2E/DX2 analytically ! ! D114 D(8,6,18,23) 53.2179 calculate D2E/DX2 analytically ! ! D115 D(9,6,18,2) 150.5584 calculate D2E/DX2 analytically ! ! D116 D(9,6,18,14) -86.1102 calculate D2E/DX2 analytically ! ! D117 D(9,6,18,19) 69.006 calculate D2E/DX2 analytically ! ! D118 D(9,6,18,23) 167.3409 calculate D2E/DX2 analytically ! ! D119 D(7,6,22,2) -107.3119 calculate D2E/DX2 analytically ! ! D120 D(7,6,22,14) 88.8472 calculate D2E/DX2 analytically ! ! D121 D(7,6,22,19) 151.197 calculate D2E/DX2 analytically ! ! D122 D(7,6,22,20) -0.001 calculate D2E/DX2 analytically ! ! D123 D(7,6,22,23) 135.076 calculate D2E/DX2 analytically ! ! D124 D(8,6,22,2) 4.8589 calculate D2E/DX2 analytically ! ! D125 D(8,6,22,14) -158.982 calculate D2E/DX2 analytically ! ! D126 D(8,6,22,19) -96.6321 calculate D2E/DX2 analytically ! ! D127 D(8,6,22,20) 112.1698 calculate D2E/DX2 analytically ! ! D128 D(8,6,22,23) -112.7532 calculate D2E/DX2 analytically ! ! D129 D(9,6,22,2) 114.3477 calculate D2E/DX2 analytically ! ! D130 D(9,6,22,14) -49.4932 calculate D2E/DX2 analytically ! ! D131 D(9,6,22,19) 12.8566 calculate D2E/DX2 analytically ! ! D132 D(9,6,22,20) -138.3414 calculate D2E/DX2 analytically ! ! D133 D(9,6,22,23) -3.2644 calculate D2E/DX2 analytically ! ! D134 D(6,7,10,1) -82.0774 calculate D2E/DX2 analytically ! ! D135 D(6,7,10,3) -50.6567 calculate D2E/DX2 analytically ! ! D136 D(6,7,10,5) -102.8938 calculate D2E/DX2 analytically ! ! D137 D(11,7,10,1) 159.4259 calculate D2E/DX2 analytically ! ! D138 D(11,7,10,3) -169.1535 calculate D2E/DX2 analytically ! ! D139 D(11,7,10,5) 138.6095 calculate D2E/DX2 analytically ! ! D140 D(16,7,10,1) 44.6556 calculate D2E/DX2 analytically ! ! D141 D(16,7,10,3) 76.0762 calculate D2E/DX2 analytically ! ! D142 D(16,7,10,5) 23.8392 calculate D2E/DX2 analytically ! ! D143 D(20,7,10,1) 2.9098 calculate D2E/DX2 analytically ! ! D144 D(20,7,10,3) 34.3305 calculate D2E/DX2 analytically ! ! D145 D(20,7,10,5) -17.9066 calculate D2E/DX2 analytically ! ! D146 D(6,7,16,1) 89.6452 calculate D2E/DX2 analytically ! ! D147 D(6,7,16,12) -33.6896 calculate D2E/DX2 analytically ! ! D148 D(6,7,16,17) 171.198 calculate D2E/DX2 analytically ! ! D149 D(6,7,16,21) 72.8634 calculate D2E/DX2 analytically ! ! D150 D(10,7,16,1) -36.4388 calculate D2E/DX2 analytically ! ! D151 D(10,7,16,12) -159.7736 calculate D2E/DX2 analytically ! ! D152 D(10,7,16,17) 45.114 calculate D2E/DX2 analytically ! ! D153 D(10,7,16,21) -53.2206 calculate D2E/DX2 analytically ! ! D154 D(11,7,16,1) -150.5618 calculate D2E/DX2 analytically ! ! D155 D(11,7,16,12) 86.1035 calculate D2E/DX2 analytically ! ! D156 D(11,7,16,17) -69.0089 calculate D2E/DX2 analytically ! ! D157 D(11,7,16,21) -167.3435 calculate D2E/DX2 analytically ! ! D158 D(6,7,20,1) 107.3088 calculate D2E/DX2 analytically ! ! D159 D(6,7,20,12) -88.8488 calculate D2E/DX2 analytically ! ! D160 D(6,7,20,17) -151.1998 calculate D2E/DX2 analytically ! ! D161 D(6,7,20,21) -135.0795 calculate D2E/DX2 analytically ! ! D162 D(6,7,20,22) -0.001 calculate D2E/DX2 analytically ! ! D163 D(10,7,20,1) -4.8622 calculate D2E/DX2 analytically ! ! D164 D(10,7,20,12) 158.9802 calculate D2E/DX2 analytically ! ! D165 D(10,7,20,17) 96.6292 calculate D2E/DX2 analytically ! ! D166 D(10,7,20,21) 112.7495 calculate D2E/DX2 analytically ! ! D167 D(10,7,20,22) -112.172 calculate D2E/DX2 analytically ! ! D168 D(11,7,20,1) -114.3587 calculate D2E/DX2 analytically ! ! D169 D(11,7,20,12) 49.4837 calculate D2E/DX2 analytically ! ! D170 D(11,7,20,17) -12.8673 calculate D2E/DX2 analytically ! ! D171 D(11,7,20,21) 3.2529 calculate D2E/DX2 analytically ! ! D172 D(11,7,20,22) 138.3314 calculate D2E/DX2 analytically ! ! D173 D(13,12,14,15) 0.0003 calculate D2E/DX2 analytically ! ! D174 D(13,12,14,18) -165.619 calculate D2E/DX2 analytically ! ! D175 D(13,12,14,22) -116.1186 calculate D2E/DX2 analytically ! ! D176 D(13,12,14,23) -98.0282 calculate D2E/DX2 analytically ! ! D177 D(16,12,14,15) 165.6193 calculate D2E/DX2 analytically ! ! D178 D(16,12,14,18) 0.0001 calculate D2E/DX2 analytically ! ! D179 D(16,12,14,22) 49.5005 calculate D2E/DX2 analytically ! ! D180 D(16,12,14,23) 67.5909 calculate D2E/DX2 analytically ! ! D181 D(20,12,14,15) 116.1198 calculate D2E/DX2 analytically ! ! D182 D(20,12,14,18) -49.4994 calculate D2E/DX2 analytically ! ! D183 D(20,12,14,22) 0.001 calculate D2E/DX2 analytically ! ! D184 D(20,12,14,23) 18.0914 calculate D2E/DX2 analytically ! ! D185 D(21,12,14,15) 98.0295 calculate D2E/DX2 analytically ! ! D186 D(21,12,14,18) -67.5897 calculate D2E/DX2 analytically ! ! D187 D(21,12,14,22) -18.0894 calculate D2E/DX2 analytically ! ! D188 D(21,12,14,23) 0.0011 calculate D2E/DX2 analytically ! ! D189 D(13,12,16,1) 104.1049 calculate D2E/DX2 analytically ! ! D190 D(13,12,16,7) -158.8653 calculate D2E/DX2 analytically ! ! D191 D(13,12,16,17) -4.637 calculate D2E/DX2 analytically ! ! D192 D(14,12,16,1) -61.436 calculate D2E/DX2 analytically ! ! D193 D(14,12,16,7) 35.5937 calculate D2E/DX2 analytically ! ! D194 D(14,12,16,17) -170.1779 calculate D2E/DX2 analytically ! ! D195 D(13,12,20,1) -125.2379 calculate D2E/DX2 analytically ! ! D196 D(13,12,20,7) -145.7054 calculate D2E/DX2 analytically ! ! D197 D(13,12,20,17) -83.5259 calculate D2E/DX2 analytically ! ! D198 D(13,12,20,22) 122.3527 calculate D2E/DX2 analytically ! ! D199 D(14,12,20,1) 112.4075 calculate D2E/DX2 analytically ! ! D200 D(14,12,20,7) 91.94 calculate D2E/DX2 analytically ! ! D201 D(14,12,20,17) 154.1195 calculate D2E/DX2 analytically ! ! D202 D(14,12,20,22) -0.0019 calculate D2E/DX2 analytically ! ! D203 D(12,14,18,2) 61.435 calculate D2E/DX2 analytically ! ! D204 D(12,14,18,6) -35.5918 calculate D2E/DX2 analytically ! ! D205 D(12,14,18,19) 170.1758 calculate D2E/DX2 analytically ! ! D206 D(15,14,18,2) -104.1061 calculate D2E/DX2 analytically ! ! D207 D(15,14,18,6) 158.867 calculate D2E/DX2 analytically ! ! D208 D(15,14,18,19) 4.6347 calculate D2E/DX2 analytically ! ! D209 D(12,14,22,2) -112.4104 calculate D2E/DX2 analytically ! ! D210 D(12,14,22,6) -91.9413 calculate D2E/DX2 analytically ! ! D211 D(12,14,22,19) -154.1203 calculate D2E/DX2 analytically ! ! D212 D(12,14,22,20) -0.0019 calculate D2E/DX2 analytically ! ! D213 D(15,14,22,2) 125.2361 calculate D2E/DX2 analytically ! ! D214 D(15,14,22,6) 145.7052 calculate D2E/DX2 analytically ! ! D215 D(15,14,22,19) 83.5261 calculate D2E/DX2 analytically ! ! D216 D(15,14,22,20) -122.3554 calculate D2E/DX2 analytically ! ! D217 D(20,16,21,12) -109.666 calculate D2E/DX2 analytically ! ! D218 D(22,18,23,14) 109.6667 calculate D2E/DX2 analytically ! ! D219 D(1,20,22,2) -0.0008 calculate D2E/DX2 analytically ! ! D220 D(1,20,22,6) -78.9191 calculate D2E/DX2 analytically ! ! D221 D(1,20,22,14) -130.8634 calculate D2E/DX2 analytically ! ! D222 D(1,20,22,18) -105.7673 calculate D2E/DX2 analytically ! ! D223 D(1,20,22,19) -106.2452 calculate D2E/DX2 analytically ! ! D224 D(1,20,22,23) 149.8747 calculate D2E/DX2 analytically ! ! D225 D(7,20,22,2) 78.9188 calculate D2E/DX2 analytically ! ! D226 D(7,20,22,6) 0.0005 calculate D2E/DX2 analytically ! ! D227 D(7,20,22,14) -51.9438 calculate D2E/DX2 analytically ! ! D228 D(7,20,22,18) -26.8477 calculate D2E/DX2 analytically ! ! D229 D(7,20,22,19) -27.3255 calculate D2E/DX2 analytically ! ! D230 D(7,20,22,23) -131.2057 calculate D2E/DX2 analytically ! ! D231 D(12,20,22,2) 130.8636 calculate D2E/DX2 analytically ! ! D232 D(12,20,22,6) 51.9453 calculate D2E/DX2 analytically ! ! D233 D(12,20,22,14) 0.001 calculate D2E/DX2 analytically ! ! D234 D(12,20,22,18) 25.0971 calculate D2E/DX2 analytically ! ! D235 D(12,20,22,19) 24.6193 calculate D2E/DX2 analytically ! ! D236 D(12,20,22,23) -79.2609 calculate D2E/DX2 analytically ! ! D237 D(16,20,22,2) 105.7675 calculate D2E/DX2 analytically ! ! D238 D(16,20,22,6) 26.8492 calculate D2E/DX2 analytically ! ! D239 D(16,20,22,14) -25.0952 calculate D2E/DX2 analytically ! ! D240 D(16,20,22,18) 0.001 calculate D2E/DX2 analytically ! ! D241 D(16,20,22,19) -0.4769 calculate D2E/DX2 analytically ! ! D242 D(16,20,22,23) -104.357 calculate D2E/DX2 analytically ! ! D243 D(17,20,22,2) 106.2462 calculate D2E/DX2 analytically ! ! D244 D(17,20,22,6) 27.3279 calculate D2E/DX2 analytically ! ! D245 D(17,20,22,14) -24.6164 calculate D2E/DX2 analytically ! ! D246 D(17,20,22,18) 0.4797 calculate D2E/DX2 analytically ! ! D247 D(17,20,22,19) 0.0019 calculate D2E/DX2 analytically ! ! D248 D(17,20,22,23) -103.8783 calculate D2E/DX2 analytically ! ! D249 D(21,20,22,2) -149.8722 calculate D2E/DX2 analytically ! ! D250 D(21,20,22,6) 131.2096 calculate D2E/DX2 analytically ! ! D251 D(21,20,22,14) 79.2652 calculate D2E/DX2 analytically ! ! D252 D(21,20,22,18) 104.3613 calculate D2E/DX2 analytically ! ! D253 D(21,20,22,19) 103.8835 calculate D2E/DX2 analytically ! ! D254 D(21,20,22,23) 0.0034 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486211 -1.138601 -0.193947 2 6 0 1.486228 1.138600 -0.193961 3 8 0 2.035857 -0.000003 0.407668 4 8 0 1.876875 2.242633 0.077250 5 8 0 1.876841 -2.242641 0.077261 6 6 0 -1.034446 0.779154 1.444149 7 6 0 -1.034481 -0.779195 1.444124 8 1 0 -0.079478 1.183065 1.791540 9 1 0 -1.782586 1.140624 2.161829 10 1 0 -0.079560 -1.183166 1.791573 11 1 0 -1.782696 -1.140652 2.161733 12 6 0 -2.333081 -0.701687 -0.701130 13 1 0 -2.870560 -1.239754 -1.478741 14 6 0 -2.333097 0.701724 -0.701091 15 1 0 -2.870593 1.239822 -1.478671 16 6 0 -1.410366 -1.367219 0.099996 17 1 0 -1.284360 -2.442322 -0.004168 18 6 0 -1.410401 1.367236 0.100066 19 1 0 -1.284395 2.442345 -0.004063 20 6 0 0.413721 -0.698987 -1.113270 21 1 0 0.126726 -1.339626 -1.934188 22 6 0 0.413744 0.698993 -1.113284 23 1 0 0.126726 1.339638 -1.934186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277201 0.000000 3 O 1.400163 1.400167 0.000000 4 O 3.414515 1.202102 2.272414 0.000000 5 O 1.202102 3.414518 2.272417 4.485274 0.000000 6 C 3.565789 3.027607 3.332887 3.533550 4.413074 7 C 3.027596 3.565843 3.332920 4.413138 3.533523 8 H 3.432736 2.528958 2.790949 2.808699 4.301325 9 H 4.629210 4.029255 4.354149 4.353338 5.402158 10 H 2.529015 3.432876 2.791067 4.301470 2.808711 11 H 4.029266 4.629271 4.354213 5.402235 4.353345 12 C 3.877515 4.269777 4.561734 5.196020 4.550151 13 H 4.543389 5.127263 5.400782 6.089849 5.095561 14 C 4.269790 3.877536 4.561746 4.550174 5.196027 15 H 5.127295 4.543414 5.400805 5.095584 6.089877 16 C 2.920416 3.841327 3.720268 4.882366 3.401854 17 H 3.067861 4.531576 4.142267 5.652330 3.168548 18 C 3.841357 2.920477 3.720303 3.401915 4.882386 19 H 4.531610 3.067925 4.142301 3.168616 5.652355 20 C 1.479409 2.317785 2.330913 3.494465 2.437407 21 H 2.217442 3.319373 3.305096 4.465589 2.815007 22 C 2.317783 1.479402 2.330910 2.437406 3.494461 23 H 3.319382 2.217441 3.305102 2.815013 4.465596 6 7 8 9 10 6 C 0.000000 7 C 1.558349 0.000000 8 H 1.093521 2.209795 0.000000 9 H 1.097925 2.181849 1.743414 0.000000 10 H 2.209799 1.093521 2.366231 2.904718 0.000000 11 H 2.181848 1.097925 2.904764 2.281276 1.743416 12 C 2.912313 2.508881 3.852846 3.448723 3.394665 13 H 3.998824 3.482304 4.935071 4.483708 4.299748 14 C 2.508893 2.912297 3.394657 2.948221 3.852871 15 H 3.482316 3.998808 4.299747 3.800900 4.935102 16 C 2.560270 1.514510 3.337144 3.267871 2.160174 17 H 3.540902 2.219455 4.221343 4.216310 2.502339 18 C 1.514510 2.560268 2.160176 2.107307 3.337197 19 H 2.219459 3.540907 2.502359 2.575609 4.221406 20 C 3.289754 2.940066 3.496182 4.351345 2.985945 21 H 4.153397 3.616003 4.504169 5.155043 3.734746 22 C 2.940092 3.289792 2.985900 3.968031 3.496293 23 H 3.616021 4.153412 3.734711 4.523540 4.504262 11 12 13 14 15 11 H 0.000000 12 C 2.948152 0.000000 13 H 3.800832 1.087694 0.000000 14 C 3.448630 1.403411 2.159385 0.000000 15 H 4.483605 2.159386 2.479576 1.087696 0.000000 16 C 2.107302 1.391452 2.154257 2.402852 3.379514 17 H 2.575619 2.148344 2.477209 3.386824 4.271824 18 C 3.267809 2.402852 3.379511 1.391448 2.154253 19 H 4.216259 3.386825 4.271820 2.148345 2.477207 20 C 3.967992 2.777551 3.348507 3.110770 3.831347 21 H 4.523500 2.824544 3.033336 3.426130 3.980574 22 C 4.351365 3.110759 3.831312 2.777597 3.348563 23 H 5.155025 3.426089 3.980505 2.824568 3.033377 16 17 18 19 20 16 C 0.000000 17 H 1.087462 0.000000 18 C 2.734455 3.813067 0.000000 19 H 3.813066 4.884667 1.087465 0.000000 20 C 2.290380 2.674473 3.011459 3.739239 0.000000 21 H 2.549768 2.632884 3.718609 4.474366 1.080135 22 C 3.011421 3.739192 2.290474 2.674570 1.397980 23 H 3.718551 4.474299 2.549844 2.632983 2.216362 21 22 23 21 H 0.000000 22 C 2.216355 0.000000 23 H 2.679264 1.080132 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 -1.486211 1.138601 -0.193947 2 6 0 -1.486228 -1.138600 -0.193961 3 8 0 -2.035857 0.000003 0.407668 4 8 0 -1.876875 -2.242633 0.077250 5 8 0 -1.876841 2.242641 0.077261 6 6 0 1.034446 -0.779154 1.444149 7 6 0 1.034481 0.779195 1.444124 8 1 0 0.079478 -1.183065 1.791540 9 1 0 1.782586 -1.140624 2.161829 10 1 0 0.079560 1.183166 1.791573 11 1 0 1.782696 1.140652 2.161733 12 6 0 2.333081 0.701687 -0.701130 13 1 0 2.870560 1.239754 -1.478741 14 6 0 2.333097 -0.701724 -0.701091 15 1 0 2.870593 -1.239822 -1.478671 16 6 0 1.410366 1.367219 0.099996 17 1 0 1.284360 2.442322 -0.004168 18 6 0 1.410401 -1.367236 0.100066 19 1 0 1.284395 -2.442345 -0.004063 20 6 0 -0.413721 0.698987 -1.113270 21 1 0 -0.126726 1.339626 -1.934188 22 6 0 -0.413744 -0.698993 -1.113284 23 1 0 -0.126726 -1.339638 -1.934186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959282 0.8577310 0.6606688 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1891165707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\nf710\Chem labs\COMP 3\Project\EXOHF631GNFDA_NEW.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310910 A.U. after 1 cycles Convg = 0.3044D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.62D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.09D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.99D-12 4.23D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.00D-15 1.10D-08. Inverted reduced A of dimension 419 with in-core refinement. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20307 -19.15155 -19.15154 -10.32737 -10.32735 Alpha occ. eigenvalues -- -10.23046 -10.23044 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20925 -10.20907 -1.12481 -1.06179 Alpha occ. eigenvalues -- -1.02263 -0.87014 -0.81604 -0.76802 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50648 -0.50299 -0.48946 -0.46038 Alpha occ. eigenvalues -- -0.45478 -0.44231 -0.43982 -0.43600 -0.42798 Alpha occ. eigenvalues -- -0.41807 -0.40830 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26311 -0.24216 Alpha virt. eigenvalues -- -0.07839 -0.05187 0.03438 0.04518 0.07075 Alpha virt. eigenvalues -- 0.09413 0.09949 0.11365 0.12202 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15048 0.17167 0.17419 0.18644 Alpha virt. eigenvalues -- 0.19720 0.21329 0.21439 0.22505 0.24410 Alpha virt. eigenvalues -- 0.27110 0.27931 0.32358 0.32749 0.39009 Alpha virt. eigenvalues -- 0.40198 0.42384 0.44886 0.45765 0.46691 Alpha virt. eigenvalues -- 0.49413 0.51154 0.52324 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58961 0.60040 0.60796 Alpha virt. eigenvalues -- 0.61606 0.63705 0.64180 0.64842 0.67742 Alpha virt. eigenvalues -- 0.69907 0.69967 0.73254 0.76277 0.76493 Alpha virt. eigenvalues -- 0.77487 0.79631 0.80064 0.80881 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85385 0.86172 Alpha virt. eigenvalues -- 0.86523 0.88674 0.89333 0.91080 0.93355 Alpha virt. eigenvalues -- 0.94483 0.97567 0.98518 0.99971 1.00650 Alpha virt. eigenvalues -- 1.03248 1.07041 1.07690 1.10066 1.10351 Alpha virt. eigenvalues -- 1.13325 1.16474 1.17531 1.21530 1.22884 Alpha virt. eigenvalues -- 1.24034 1.27617 1.33208 1.35504 1.38809 Alpha virt. eigenvalues -- 1.38851 1.39711 1.43768 1.47165 1.47354 Alpha virt. eigenvalues -- 1.48143 1.50626 1.51623 1.60114 1.62369 Alpha virt. eigenvalues -- 1.68565 1.70757 1.71617 1.73490 1.76207 Alpha virt. eigenvalues -- 1.77185 1.78514 1.80424 1.80960 1.83292 Alpha virt. eigenvalues -- 1.84643 1.85163 1.85178 1.87090 1.89815 Alpha virt. eigenvalues -- 1.94861 1.95141 1.95991 1.98228 1.98765 Alpha virt. eigenvalues -- 2.04132 2.04615 2.06706 2.09129 2.09858 Alpha virt. eigenvalues -- 2.14599 2.15963 2.22487 2.22933 2.25723 Alpha virt. eigenvalues -- 2.25858 2.28495 2.29267 2.30836 2.36277 Alpha virt. eigenvalues -- 2.36522 2.40350 2.42315 2.44869 2.50044 Alpha virt. eigenvalues -- 2.52771 2.55807 2.58304 2.62668 2.64356 Alpha virt. eigenvalues -- 2.65725 2.65990 2.67473 2.69514 2.70051 Alpha virt. eigenvalues -- 2.72319 2.81565 2.82341 2.90361 2.91249 Alpha virt. eigenvalues -- 2.99708 3.02487 3.09372 3.14515 3.23552 Alpha virt. eigenvalues -- 4.04699 4.11120 4.12100 4.20151 4.28982 Alpha virt. eigenvalues -- 4.29805 4.37614 4.39943 4.48858 4.55246 Alpha virt. eigenvalues -- 4.58712 4.73819 4.97432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324102 -0.024523 0.209096 -0.000007 0.590949 0.000599 2 C -0.024523 4.324100 0.209088 0.590952 -0.000007 -0.004079 3 O 0.209096 0.209088 8.376216 -0.063859 -0.063859 0.001219 4 O -0.000007 0.590952 -0.063859 7.998488 -0.000030 -0.003716 5 O 0.590949 -0.000007 -0.063859 -0.000030 7.998489 0.000025 6 C 0.000599 -0.004079 0.001219 -0.003716 0.000025 5.081306 7 C -0.004080 0.000600 0.001220 0.000025 -0.003716 0.321512 8 H -0.000193 0.007975 -0.000005 0.004255 -0.000014 0.360080 9 H -0.000058 0.000185 0.000040 -0.000022 -0.000001 0.376807 10 H 0.007975 -0.000193 -0.000005 -0.000014 0.004255 -0.026275 11 H 0.000185 -0.000058 0.000040 -0.000001 -0.000021 -0.032824 12 C 0.000629 0.000412 -0.000002 0.000003 0.000156 -0.029367 13 H -0.000021 0.000006 0.000000 0.000000 -0.000001 -0.000144 14 C 0.000412 0.000628 -0.000002 0.000156 0.000003 -0.031815 15 H 0.000006 -0.000021 0.000000 -0.000001 0.000000 0.005150 16 C -0.001993 -0.000145 -0.001347 0.000013 -0.000623 -0.033538 17 H -0.000330 -0.000007 0.000042 0.000000 0.002161 0.004807 18 C -0.000145 -0.001991 -0.001347 -0.000623 0.000013 0.381315 19 H -0.000007 -0.000329 0.000042 0.002160 0.000000 -0.045513 20 C 0.327318 -0.029125 -0.098234 0.003831 -0.074057 -0.009487 21 H -0.029696 0.004090 0.002656 -0.000034 0.000190 0.000096 22 C -0.029126 0.327329 -0.098233 -0.074057 0.003831 -0.004656 23 H 0.004090 -0.029696 0.002656 0.000190 -0.000034 0.000908 7 8 9 10 11 12 1 C -0.004080 -0.000193 -0.000058 0.007975 0.000185 0.000629 2 C 0.000600 0.007975 0.000185 -0.000193 -0.000058 0.000412 3 O 0.001220 -0.000005 0.000040 -0.000005 0.000040 -0.000002 4 O 0.000025 0.004255 -0.000022 -0.000014 -0.000001 0.000003 5 O -0.003716 -0.000014 -0.000001 0.004255 -0.000021 0.000156 6 C 0.321512 0.360080 0.376807 -0.026275 -0.032824 -0.029367 7 C 5.081300 -0.026275 -0.032823 0.360082 0.376808 -0.031815 8 H -0.026275 0.544450 -0.035938 -0.008530 0.003827 0.000809 9 H -0.032823 -0.035938 0.572285 0.003827 -0.012207 0.001708 10 H 0.360082 -0.008530 0.003827 0.544450 -0.035938 0.003526 11 H 0.376808 0.003827 -0.012207 -0.035938 0.572286 -0.006101 12 C -0.031815 0.000809 0.001708 0.003526 -0.006101 4.899060 13 H 0.005150 0.000013 -0.000004 -0.000168 -0.000045 0.370492 14 C -0.029366 0.003525 -0.006100 0.000809 0.001709 0.514878 15 H -0.000144 -0.000168 -0.000045 0.000013 -0.000004 -0.047984 16 C 0.381315 0.001459 0.001986 -0.031120 -0.038403 0.538782 17 H -0.045513 -0.000129 -0.000103 -0.000897 -0.000812 -0.039218 18 C -0.033540 -0.031120 -0.038402 0.001459 0.001985 -0.039100 19 H 0.004807 -0.000897 -0.000812 -0.000129 -0.000103 0.006560 20 C -0.004659 0.000914 0.000118 -0.008231 0.001866 -0.010277 21 H 0.000908 -0.000021 0.000005 0.000149 -0.000035 -0.004737 22 C -0.009488 -0.008233 0.001866 0.000914 0.000118 -0.028565 23 H 0.000096 0.000149 -0.000035 -0.000021 0.000005 -0.000017 13 14 15 16 17 18 1 C -0.000021 0.000412 0.000006 -0.001993 -0.000330 -0.000145 2 C 0.000006 0.000628 -0.000021 -0.000145 -0.000007 -0.001991 3 O 0.000000 -0.000002 0.000000 -0.001347 0.000042 -0.001347 4 O 0.000000 0.000156 -0.000001 0.000013 0.000000 -0.000623 5 O -0.000001 0.000003 0.000000 -0.000623 0.002161 0.000013 6 C -0.000144 -0.031815 0.005150 -0.033538 0.004807 0.381315 7 C 0.005150 -0.029366 -0.000144 0.381315 -0.045513 -0.033540 8 H 0.000013 0.003525 -0.000168 0.001459 -0.000129 -0.031120 9 H -0.000004 -0.006100 -0.000045 0.001986 -0.000103 -0.038402 10 H -0.000168 0.000809 0.000013 -0.031120 -0.000897 0.001459 11 H -0.000045 0.001709 -0.000004 -0.038403 -0.000812 0.001985 12 C 0.370492 0.514878 -0.047984 0.538782 -0.039218 -0.039100 13 H 0.585935 -0.047983 -0.006812 -0.048886 -0.006820 0.005577 14 C -0.047983 4.899042 0.370491 -0.039101 0.006560 0.538792 15 H -0.006812 0.370491 0.585936 0.005577 -0.000125 -0.048886 16 C -0.048886 -0.039101 0.005577 4.979792 0.364983 -0.022529 17 H -0.006820 0.006560 -0.000125 0.364983 0.562651 0.000205 18 C 0.005577 0.538792 -0.048886 -0.022529 0.000205 4.979773 19 H -0.000125 -0.039218 -0.006820 0.000205 -0.000003 0.364983 20 C 0.000790 -0.028564 -0.000162 0.099114 -0.011809 -0.016546 21 H 0.000776 -0.000017 -0.000002 -0.010208 -0.000684 0.000915 22 C -0.000162 -0.010272 0.000790 -0.016548 0.001323 0.099106 23 H -0.000002 -0.004735 0.000776 0.000915 -0.000033 -0.010204 19 20 21 22 23 1 C -0.000007 0.327318 -0.029696 -0.029126 0.004090 2 C -0.000329 -0.029125 0.004090 0.327329 -0.029696 3 O 0.000042 -0.098234 0.002656 -0.098233 0.002656 4 O 0.002160 0.003831 -0.000034 -0.074057 0.000190 5 O 0.000000 -0.074057 0.000190 0.003831 -0.000034 6 C -0.045513 -0.009487 0.000096 -0.004656 0.000908 7 C 0.004807 -0.004659 0.000908 -0.009488 0.000096 8 H -0.000897 0.000914 -0.000021 -0.008233 0.000149 9 H -0.000812 0.000118 0.000005 0.001866 -0.000035 10 H -0.000129 -0.008231 0.000149 0.000914 -0.000021 11 H -0.000103 0.001866 -0.000035 0.000118 0.000005 12 C 0.006560 -0.010277 -0.004737 -0.028565 -0.000017 13 H -0.000125 0.000790 0.000776 -0.000162 -0.000002 14 C -0.039218 -0.028564 -0.000017 -0.010272 -0.004735 15 H -0.006820 -0.000162 -0.000002 0.000790 0.000776 16 C 0.000205 0.099114 -0.010208 -0.016548 0.000915 17 H -0.000003 -0.011809 -0.000684 0.001323 -0.000033 18 C 0.364983 -0.016546 0.000915 0.099106 -0.010204 19 H 0.562649 0.001322 -0.000033 -0.011807 -0.000684 20 C 0.001322 5.385536 0.365868 0.356816 -0.031303 21 H -0.000033 0.365868 0.528286 -0.031302 -0.002776 22 C -0.011807 0.356816 -0.031302 5.385520 0.365867 23 H -0.000684 -0.031303 -0.002776 0.365867 0.528284 Mulliken atomic charges: 1 1 C 0.624818 2 C 0.624811 3 O -0.475423 4 O -0.457710 5 O -0.457709 6 C -0.312408 7 C -0.312403 8 H 0.184067 9 H 0.167723 10 H 0.184064 11 H 0.167722 12 C -0.099832 13 H 0.142433 14 C -0.099835 15 H 0.142433 16 C -0.129700 17 H 0.163751 18 C -0.129691 19 H 0.163750 20 C -0.221041 21 H 0.175608 22 C -0.221032 23 H 0.175604 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.624818 2 C 0.624811 3 O -0.475423 4 O -0.457710 5 O -0.457709 6 C 0.039381 7 C 0.039383 12 C 0.042601 14 C 0.042597 16 C 0.034051 18 C 0.034059 20 C -0.045433 22 C -0.045427 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.096899 2 C 1.096924 3 O -0.751447 4 O -0.700618 5 O -0.700609 6 C 0.047640 7 C 0.047653 8 H 0.012536 9 H -0.011299 10 H 0.012532 11 H -0.011303 12 C -0.068566 13 H 0.031957 14 C -0.068570 15 H 0.031955 16 C 0.073311 17 H 0.003932 18 C 0.073344 19 H 0.003928 20 C -0.129792 21 H 0.019718 22 C -0.129852 23 H 0.019727 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.096899 2 C 1.096924 3 O -0.751447 4 O -0.700618 5 O -0.700609 6 C 0.048877 7 C 0.048882 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.036609 13 H 0.000000 14 C -0.036615 15 H 0.000000 16 C 0.077243 17 H 0.000000 18 C 0.077272 19 H 0.000000 20 C -0.110074 21 H 0.000000 22 C -0.110125 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1897.8200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3047 Y= 0.0000 Z= -1.6314 Tot= 5.5499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4242 YY= -81.7944 ZZ= -68.4207 XY= -0.0002 XZ= 1.7981 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2111 YY= -4.5813 ZZ= 8.7923 XY= -0.0002 XZ= 1.7981 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6066 YYY= -0.0003 ZZZ= 0.8663 XYY= 26.9230 XXY= 0.0002 XXZ= -10.7878 XZZ= -0.2150 YZZ= 0.0001 YYZ= -4.0857 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.7479 YYYY= -844.9143 ZZZZ= -410.8536 XXXY= -0.0016 XXXZ= -8.2365 YYYX= -0.0013 YYYZ= -0.0005 ZZZX= -4.2108 ZZZY= -0.0004 XXYY= -374.6804 XXZZ= -253.5870 YYZZ= -189.1831 XXYZ= 0.0002 YYXZ= -0.9358 ZZXY= 0.0001 N-N= 8.141891165707D+02 E-N=-3.055731614286D+03 KE= 6.071050070694D+02 Exact polarizability: 125.192 0.000 122.744 -4.409 0.000 86.864 Approx polarizability: 224.848 0.003 242.552 -7.521 -0.002 134.569 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 --- -448.6824 -14.1497 -11.8172 -0.0010 -0.0009 -0.0006 Low frequencies --- 2.5697 53.2827 109.0365 ****** 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 -- -448.6823 53.1708 109.0319 Red. masses -- 7.7840 4.6189 5.9066 Frc consts -- 0.9233 0.0077 0.0414 IR Inten -- 5.4965 0.4098 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 -0.01 0.05 -0.09 0.08 -0.03 0.04 2 6 -0.04 0.01 -0.02 0.01 0.05 0.09 -0.08 -0.03 -0.04 3 8 -0.01 0.00 0.03 0.00 0.09 0.00 0.00 0.02 0.00 4 8 0.02 0.00 0.01 0.02 0.07 0.19 -0.24 0.01 -0.10 5 8 0.02 0.00 0.01 -0.02 0.07 -0.19 0.24 0.01 0.10 6 6 0.01 0.00 0.02 0.10 -0.19 -0.05 0.07 0.01 0.04 7 6 0.01 0.00 0.02 -0.10 -0.19 0.05 -0.07 0.01 -0.04 8 1 -0.03 -0.01 -0.11 0.16 -0.34 -0.04 0.07 -0.06 -0.04 9 1 -0.11 0.03 0.17 0.18 -0.15 -0.11 0.02 0.12 0.15 10 1 -0.03 0.01 -0.11 -0.16 -0.34 0.04 -0.07 -0.06 0.04 11 1 -0.11 -0.03 0.17 -0.18 -0.15 0.11 -0.02 0.12 -0.15 12 6 -0.02 0.06 0.02 -0.04 0.09 0.07 -0.12 0.09 -0.05 13 1 -0.20 -0.01 -0.15 -0.07 0.20 0.12 -0.21 0.12 -0.09 14 6 -0.02 -0.06 0.02 0.04 0.09 -0.07 0.12 0.09 0.05 15 1 -0.20 0.01 -0.15 0.07 0.20 -0.12 0.21 0.12 0.09 16 6 0.33 0.09 0.18 -0.10 -0.04 0.11 -0.26 -0.02 -0.11 17 1 0.19 0.07 0.10 -0.17 -0.04 0.21 -0.39 -0.03 -0.14 18 6 0.33 -0.09 0.18 0.10 -0.04 -0.11 0.26 -0.02 0.11 19 1 0.19 -0.07 0.10 0.17 -0.04 -0.21 0.39 -0.03 0.14 20 6 -0.29 -0.08 -0.24 0.02 -0.02 -0.03 0.05 -0.09 0.00 21 1 0.12 0.07 0.04 0.06 -0.06 -0.04 -0.02 -0.12 -0.05 22 6 -0.29 0.08 -0.24 -0.02 -0.02 0.03 -0.05 -0.09 0.00 23 1 0.12 -0.07 0.04 -0.06 -0.06 0.04 0.02 -0.12 0.05 4 5 6 A A A Frequencies -- 135.7146 161.5425 181.5677 Red. masses -- 8.0376 6.4383 13.8955 Frc consts -- 0.0872 0.0990 0.2699 IR Inten -- 5.7080 0.2087 0.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 2 6 0.12 -0.01 -0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 3 8 0.14 0.00 -0.01 0.00 -0.05 0.00 0.58 0.00 0.52 4 8 0.29 -0.02 0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 5 8 0.29 0.02 0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 6 6 -0.25 0.00 -0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 7 6 -0.25 0.00 -0.05 0.00 0.06 0.06 -0.11 0.00 0.00 8 1 -0.26 -0.01 -0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 9 1 -0.28 0.00 -0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 10 1 -0.26 0.01 -0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 11 1 -0.28 0.00 -0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 12 6 -0.08 0.00 0.05 0.07 0.13 0.08 -0.05 0.00 0.03 13 1 -0.02 0.00 0.09 0.12 0.16 0.13 -0.04 0.00 0.04 14 6 -0.08 0.00 0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 15 1 -0.02 0.00 0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 16 6 -0.16 0.00 -0.03 0.19 0.14 0.17 -0.06 0.01 0.01 17 1 -0.17 -0.01 -0.04 0.16 0.14 0.17 -0.05 0.01 0.01 18 6 -0.15 0.00 -0.03 -0.19 0.14 -0.17 -0.06 -0.01 0.01 19 1 -0.17 0.01 -0.04 -0.16 0.14 -0.17 -0.05 -0.01 0.01 20 6 -0.04 0.00 -0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 21 1 -0.05 0.02 -0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 22 6 -0.04 0.00 -0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 23 1 -0.05 -0.02 -0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 7 8 9 A A A Frequencies -- 223.5474 237.9906 364.2318 Red. masses -- 1.8673 3.7385 3.1224 Frc consts -- 0.0550 0.1248 0.2441 IR Inten -- 0.0025 2.1636 3.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 2 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 3 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 4 8 0.00 0.01 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 5 8 0.00 0.01 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 6 6 0.16 0.02 0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 7 6 -0.16 0.02 -0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 8 1 0.32 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 9 1 0.41 0.22 -0.10 -0.22 0.02 -0.04 0.32 0.00 -0.15 10 1 -0.32 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 11 1 -0.41 0.22 0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 12 6 0.04 -0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 13 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 14 6 -0.04 -0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 15 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 16 6 0.02 -0.02 -0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 17 1 0.07 -0.01 -0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 18 6 -0.02 -0.02 0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 19 1 -0.07 -0.01 0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 20 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 21 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 22 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 23 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 10 11 12 A A A Frequencies -- 406.8369 414.3177 528.0003 Red. masses -- 9.8398 5.9014 3.6646 Frc consts -- 0.9596 0.5969 0.6019 IR Inten -- 7.9818 0.1980 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.10 0.13 -0.07 0.11 0.01 -0.01 -0.02 2 6 0.07 0.02 -0.10 -0.13 -0.07 -0.11 -0.01 -0.01 0.02 3 8 0.21 0.00 -0.24 0.00 -0.05 0.00 0.00 -0.01 0.00 4 8 -0.26 0.23 0.26 -0.03 -0.05 0.13 -0.01 -0.01 0.00 5 8 -0.26 -0.23 0.26 0.03 -0.05 -0.13 0.01 -0.01 0.00 6 6 -0.04 0.00 0.03 0.03 0.10 -0.04 -0.03 -0.12 0.14 7 6 -0.04 0.00 0.03 -0.03 0.10 0.04 0.03 -0.12 -0.14 8 1 -0.08 0.00 -0.08 0.07 0.06 0.00 -0.09 -0.06 0.06 9 1 -0.12 -0.01 0.11 0.08 0.12 -0.08 -0.12 -0.08 0.26 10 1 -0.08 0.00 -0.08 -0.07 0.06 0.00 0.09 -0.06 -0.06 11 1 -0.12 0.01 0.11 -0.08 0.12 0.08 0.12 -0.08 -0.26 12 6 -0.06 0.00 -0.08 0.07 0.00 0.10 0.21 0.13 0.03 13 1 -0.18 0.01 -0.15 0.14 0.04 0.18 0.48 0.07 0.18 14 6 -0.06 0.00 -0.08 -0.07 0.00 -0.10 -0.21 0.13 -0.03 15 1 -0.18 -0.01 -0.15 -0.14 0.04 -0.18 -0.48 0.07 -0.18 16 6 0.06 0.00 0.05 -0.02 0.02 0.03 -0.01 0.01 -0.14 17 1 0.12 0.01 0.10 0.07 0.03 -0.01 -0.03 0.03 0.07 18 6 0.06 0.00 0.05 0.02 0.02 -0.03 0.01 0.01 0.14 19 1 0.12 -0.01 0.10 -0.07 0.03 0.01 0.03 0.03 -0.07 20 6 0.18 0.03 -0.09 0.26 0.02 0.26 0.02 0.01 -0.01 21 1 0.24 -0.01 -0.10 0.22 0.15 0.34 -0.03 -0.02 -0.06 22 6 0.18 -0.03 -0.09 -0.26 0.02 -0.26 -0.02 0.01 0.01 23 1 0.24 0.01 -0.10 -0.22 0.15 -0.34 0.03 -0.02 0.06 13 14 15 A A A Frequencies -- 559.1664 592.3724 601.3739 Red. masses -- 3.5230 6.2091 4.8694 Frc consts -- 0.6490 1.2837 1.0376 IR Inten -- 0.1525 0.2000 10.0690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.06 0.06 -0.07 0.05 0.15 0.11 -0.10 2 6 0.03 0.04 0.06 0.06 0.07 0.05 -0.15 0.11 0.10 3 8 0.00 0.05 0.00 -0.04 0.00 -0.02 0.00 0.13 0.00 4 8 0.04 0.00 -0.06 0.00 0.09 -0.02 0.14 -0.06 -0.12 5 8 -0.04 0.00 0.06 0.00 -0.09 -0.02 -0.14 -0.06 0.12 6 6 0.01 0.11 -0.08 0.06 -0.06 -0.20 -0.01 -0.02 0.01 7 6 -0.01 0.11 0.08 0.06 0.06 -0.20 0.01 -0.02 -0.01 8 1 -0.06 0.12 -0.27 0.10 0.04 0.03 0.03 -0.03 0.10 9 1 -0.18 0.07 0.09 0.14 0.12 -0.20 0.07 -0.01 -0.06 10 1 0.06 0.12 0.27 0.10 -0.04 0.03 -0.03 -0.03 -0.10 11 1 0.18 0.07 -0.09 0.14 -0.12 -0.20 -0.07 -0.01 0.06 12 6 0.06 -0.08 0.21 -0.15 0.03 0.18 -0.02 0.04 -0.07 13 1 0.21 0.04 0.39 -0.04 -0.22 0.08 -0.10 0.00 -0.16 14 6 -0.06 -0.08 -0.21 -0.15 -0.03 0.18 0.02 0.04 0.07 15 1 -0.21 0.04 -0.39 -0.04 0.22 0.08 0.10 0.00 0.16 16 6 -0.13 -0.06 0.02 -0.01 0.33 -0.02 0.05 0.02 0.01 17 1 0.00 -0.05 -0.07 -0.04 0.32 -0.09 -0.04 0.01 0.00 18 6 0.13 -0.06 -0.02 -0.01 -0.33 -0.02 -0.05 0.02 -0.01 19 1 0.00 -0.05 0.07 -0.04 -0.32 -0.09 0.04 0.01 0.00 20 6 0.00 -0.06 -0.06 0.05 -0.02 0.04 0.21 -0.12 -0.04 21 1 0.04 -0.16 -0.13 0.07 0.02 0.09 0.40 -0.33 -0.13 22 6 0.00 -0.06 0.06 0.05 0.02 0.04 -0.21 -0.12 0.04 23 1 -0.04 -0.16 0.13 0.07 -0.02 0.09 -0.40 -0.33 0.13 16 17 18 A A A Frequencies -- 627.5933 708.6847 732.5836 Red. masses -- 9.6945 7.9190 5.8822 Frc consts -- 2.2497 2.3433 1.8600 IR Inten -- 3.0279 26.6479 5.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.35 0.07 -0.09 0.04 0.28 0.29 0.07 0.28 2 6 0.03 0.35 0.07 0.09 0.04 -0.28 0.29 -0.07 0.28 3 8 -0.21 0.00 0.12 0.00 0.11 0.00 -0.08 0.00 -0.19 4 8 0.10 0.36 -0.08 0.10 0.17 -0.01 -0.09 -0.03 -0.05 5 8 0.10 -0.36 -0.08 -0.10 0.17 0.01 -0.09 0.03 -0.05 6 6 -0.02 0.02 0.07 -0.01 0.00 0.01 -0.03 -0.01 0.02 7 6 -0.02 -0.02 0.07 0.01 0.00 -0.01 -0.03 0.01 0.02 8 1 -0.01 -0.05 0.03 0.02 0.00 0.09 0.01 -0.06 0.06 9 1 -0.01 -0.03 0.03 0.06 0.01 -0.05 0.02 0.03 -0.02 10 1 -0.01 0.05 0.03 -0.02 0.00 -0.09 0.01 0.06 0.06 11 1 0.00 0.03 0.03 -0.06 0.01 0.05 0.02 -0.03 -0.02 12 6 0.06 0.00 -0.03 0.05 0.04 -0.01 0.04 0.01 0.02 13 1 -0.04 0.07 -0.05 0.07 0.01 -0.01 -0.23 -0.01 -0.18 14 6 0.06 0.00 -0.03 -0.05 0.04 0.01 0.04 -0.01 0.02 15 1 -0.04 -0.07 -0.05 -0.07 0.01 0.01 -0.23 0.01 -0.18 16 6 -0.02 -0.13 -0.01 0.03 -0.01 -0.01 0.00 -0.04 -0.01 17 1 -0.13 -0.14 -0.05 -0.16 -0.04 -0.08 -0.22 -0.08 -0.15 18 6 -0.02 0.13 -0.01 -0.03 -0.01 0.01 0.00 0.04 -0.01 19 1 -0.13 0.14 -0.05 0.16 -0.04 0.08 -0.22 0.08 -0.15 20 6 0.00 -0.05 -0.06 -0.13 -0.35 0.15 -0.06 -0.02 -0.07 21 1 -0.25 0.22 0.07 0.01 -0.28 0.26 -0.30 -0.01 -0.16 22 6 0.00 0.05 -0.06 0.13 -0.35 -0.15 -0.06 0.02 -0.07 23 1 -0.25 -0.22 0.07 -0.01 -0.28 -0.26 -0.30 0.01 -0.16 19 20 21 A A A Frequencies -- 744.3160 764.9646 827.1594 Red. masses -- 1.1993 7.0329 1.3150 Frc consts -- 0.3915 2.4247 0.5301 IR Inten -- 54.3548 5.7121 9.2333 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.36 0.04 0.26 -0.01 0.00 -0.01 2 6 0.03 0.00 0.03 -0.36 0.04 -0.26 -0.01 0.00 -0.01 3 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 4 8 0.00 0.00 -0.01 0.07 -0.05 0.07 0.00 0.00 0.00 5 8 0.00 0.00 -0.01 -0.07 -0.05 -0.07 0.00 0.00 0.00 6 6 -0.01 0.01 0.02 0.04 -0.01 0.02 0.05 -0.04 0.06 7 6 -0.01 -0.01 0.02 -0.04 -0.01 -0.02 0.05 0.04 0.06 8 1 0.02 -0.01 0.07 -0.01 -0.02 -0.14 -0.15 0.21 -0.21 9 1 0.04 0.01 -0.03 -0.05 0.00 0.12 -0.24 -0.28 0.25 10 1 0.02 0.01 0.07 0.01 -0.02 0.14 -0.15 -0.21 -0.21 11 1 0.04 -0.01 -0.03 0.05 0.00 -0.12 -0.24 0.28 0.25 12 6 -0.05 -0.01 -0.05 -0.04 -0.03 0.03 0.01 0.00 0.00 13 1 0.37 0.07 0.30 0.06 0.02 0.13 -0.01 -0.07 -0.07 14 6 -0.05 0.01 -0.05 0.04 -0.03 -0.03 0.01 0.00 0.00 15 1 0.37 -0.07 0.30 -0.06 0.02 -0.13 -0.01 0.07 -0.07 16 6 0.00 0.02 0.00 -0.03 0.03 -0.01 -0.01 0.06 -0.03 17 1 0.38 0.09 0.23 0.14 0.05 0.05 -0.02 0.06 -0.08 18 6 0.00 -0.02 0.00 0.03 0.03 0.01 -0.01 -0.06 -0.03 19 1 0.38 -0.09 0.23 -0.14 0.05 -0.05 -0.02 -0.06 -0.08 20 6 -0.01 0.01 -0.02 -0.12 0.03 -0.18 0.02 0.02 -0.01 21 1 -0.19 -0.01 -0.10 -0.30 0.07 -0.23 -0.32 -0.08 -0.22 22 6 -0.01 -0.01 -0.02 0.12 0.03 0.18 0.02 -0.02 -0.01 23 1 -0.19 0.01 -0.10 0.30 0.07 0.23 -0.32 0.08 -0.22 22 23 24 A A A Frequencies -- 838.2557 838.6783 873.7444 Red. masses -- 2.4905 1.6049 1.4836 Frc consts -- 1.0311 0.6651 0.6673 IR Inten -- 0.5367 0.6107 8.0539 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.01 -0.02 2 6 0.02 0.00 0.02 0.04 -0.02 0.00 -0.03 -0.01 -0.02 3 8 0.00 0.00 -0.01 0.00 0.04 0.00 -0.05 0.00 0.06 4 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 6 6 0.10 0.16 -0.12 0.03 -0.03 0.05 -0.02 0.03 -0.05 7 6 0.10 -0.16 -0.12 -0.03 -0.03 -0.05 -0.02 -0.03 -0.05 8 1 -0.08 0.42 -0.31 -0.02 -0.03 -0.10 0.08 -0.10 0.08 9 1 -0.19 -0.13 0.04 -0.07 -0.04 0.15 0.11 0.18 -0.12 10 1 -0.08 -0.42 -0.31 0.02 -0.03 0.10 0.08 0.10 0.08 11 1 -0.19 0.13 0.04 0.07 -0.04 -0.15 0.11 -0.18 -0.12 12 6 -0.05 -0.01 0.05 -0.10 -0.04 -0.01 0.02 -0.01 0.04 13 1 -0.02 0.04 0.11 0.16 0.01 0.20 -0.28 -0.04 -0.19 14 6 -0.05 0.01 0.05 0.10 -0.04 0.01 0.02 0.01 0.04 15 1 -0.02 -0.04 0.11 -0.16 0.01 -0.20 -0.28 0.04 -0.19 16 6 -0.03 -0.10 0.06 -0.02 0.08 -0.01 0.01 -0.02 0.04 17 1 -0.01 -0.08 0.27 0.50 0.17 0.27 0.17 0.01 0.16 18 6 -0.03 0.09 0.06 0.02 0.08 0.01 0.01 0.02 0.04 19 1 -0.01 0.08 0.27 -0.50 0.17 -0.26 0.17 -0.01 0.16 20 6 -0.01 0.00 0.00 0.04 -0.03 0.03 0.07 0.02 -0.04 21 1 0.04 0.03 0.04 -0.10 -0.08 -0.07 -0.35 -0.10 -0.30 22 6 -0.01 0.00 0.00 -0.04 -0.03 -0.03 0.07 -0.02 -0.04 23 1 0.04 -0.03 0.04 0.10 -0.08 0.07 -0.35 0.10 -0.30 25 26 27 A A A Frequencies -- 893.1738 897.8113 910.5278 Red. masses -- 3.7227 3.8527 2.7052 Frc consts -- 1.7497 1.8297 1.3214 IR Inten -- 2.8154 101.9896 17.2302 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 2 6 0.02 -0.05 0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 3 8 -0.20 0.00 0.18 0.00 0.34 0.00 0.00 0.18 0.00 4 8 -0.04 -0.05 0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 5 8 -0.04 0.05 0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 6 6 0.01 -0.02 0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 7 6 0.01 0.02 0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 8 1 -0.04 0.07 -0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 9 1 -0.05 -0.10 0.05 0.08 -0.09 -0.24 -0.06 0.16 0.24 10 1 -0.04 -0.07 -0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 11 1 -0.05 0.10 0.05 -0.08 -0.09 0.24 0.06 0.16 -0.24 12 6 -0.02 0.00 -0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 13 1 0.12 0.01 0.08 0.08 -0.12 -0.10 -0.15 0.21 0.10 14 6 -0.02 0.00 -0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 15 1 0.12 -0.01 0.08 -0.08 -0.12 0.10 0.15 0.21 -0.10 16 6 -0.02 0.01 -0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 17 1 -0.03 0.01 -0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 18 6 -0.02 -0.01 -0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 19 1 -0.03 -0.01 -0.05 0.09 0.02 0.13 0.01 -0.10 -0.19 20 6 0.15 0.01 -0.19 0.01 0.03 0.02 -0.06 0.01 0.02 21 1 0.54 0.22 0.10 -0.46 -0.01 -0.18 0.16 0.18 0.23 22 6 0.15 -0.01 -0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 23 1 0.54 -0.22 0.10 0.46 -0.01 0.18 -0.16 0.18 -0.23 28 29 30 A A A Frequencies -- 957.0739 981.1344 985.6855 Red. masses -- 1.4994 1.7817 1.3183 Frc consts -- 0.8092 1.0105 0.7547 IR Inten -- 2.9251 8.9375 1.2070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 2 6 0.03 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 0.01 3 8 0.00 -0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.02 4 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.04 0.02 0.02 0.01 -0.03 0.07 0.01 -0.05 0.01 7 6 0.04 0.02 -0.02 -0.01 -0.03 -0.07 0.01 0.05 0.01 8 1 -0.01 0.11 0.18 -0.03 -0.04 -0.05 -0.02 0.00 -0.02 9 1 0.04 0.10 -0.03 -0.04 -0.07 0.12 -0.01 -0.18 -0.03 10 1 0.01 0.11 -0.18 0.03 -0.04 0.05 -0.02 0.00 -0.02 11 1 -0.04 0.10 0.03 0.04 -0.07 -0.12 -0.01 0.18 -0.03 12 6 0.01 0.03 0.01 0.04 -0.04 0.13 0.01 -0.04 0.05 13 1 -0.12 0.11 -0.03 -0.54 -0.12 -0.34 -0.23 -0.11 -0.16 14 6 -0.01 0.03 -0.01 -0.04 -0.04 -0.13 0.01 0.04 0.05 15 1 0.12 0.11 0.03 0.54 -0.12 0.34 -0.23 0.11 -0.16 16 6 0.01 -0.08 0.04 0.00 0.09 0.00 -0.04 -0.03 -0.06 17 1 0.05 -0.06 0.15 0.02 0.09 -0.05 0.52 0.06 0.10 18 6 -0.01 -0.08 -0.04 0.00 0.09 0.00 -0.04 0.03 -0.06 19 1 -0.05 -0.06 -0.15 -0.02 0.09 0.05 0.52 -0.06 0.10 20 6 0.08 0.01 -0.01 0.01 0.00 0.01 -0.03 0.01 -0.01 21 1 -0.42 -0.22 -0.38 -0.05 -0.04 -0.04 0.12 0.17 0.17 22 6 -0.08 0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 23 1 0.42 -0.22 0.38 0.05 -0.04 0.04 0.12 -0.17 0.17 31 32 33 A A A Frequencies -- 1023.5851 1026.6817 1054.1663 Red. masses -- 1.6782 2.5303 1.8291 Frc consts -- 1.0359 1.5714 1.1976 IR Inten -- 3.3569 5.1197 5.8454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 2 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 3 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 -0.03 0.07 -0.03 0.14 0.06 0.15 0.01 0.01 7 6 0.05 -0.03 -0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 8 1 -0.03 -0.02 0.14 -0.04 0.31 0.25 -0.04 0.12 -0.39 9 1 0.04 -0.03 -0.03 0.00 0.14 0.02 -0.22 -0.06 0.36 10 1 0.03 -0.02 -0.14 -0.04 -0.31 0.25 0.04 0.12 0.39 11 1 -0.04 -0.03 0.03 0.00 -0.14 0.02 0.22 -0.06 -0.36 12 6 -0.08 -0.06 0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 13 1 0.19 0.03 0.29 -0.08 0.04 -0.24 0.05 0.00 -0.03 14 6 0.08 -0.06 -0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 15 1 -0.19 0.03 -0.29 -0.08 -0.04 -0.24 -0.05 0.00 0.03 16 6 0.04 0.08 0.04 -0.06 0.12 -0.03 0.08 -0.02 0.06 17 1 -0.47 -0.01 -0.29 -0.03 0.17 0.33 -0.21 -0.07 -0.11 18 6 -0.04 0.08 -0.04 -0.06 -0.12 -0.03 -0.08 -0.02 -0.06 19 1 0.47 -0.01 0.29 -0.03 -0.17 0.33 0.21 -0.07 0.11 20 6 0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 21 1 -0.08 -0.06 -0.10 0.05 0.18 0.14 -0.20 -0.03 -0.07 22 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 23 1 0.08 -0.06 0.10 0.05 -0.18 0.14 0.20 -0.03 0.07 34 35 36 A A A Frequencies -- 1068.8298 1074.9399 1114.3979 Red. masses -- 1.2657 2.3384 1.7267 Frc consts -- 0.8519 1.5920 1.2634 IR Inten -- 9.0228 17.9016 0.9181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.10 0.08 -0.13 0.00 0.00 0.00 2 6 -0.03 0.01 0.01 -0.10 0.08 0.13 0.00 0.00 0.00 3 8 0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 4 8 0.00 -0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 5 8 0.00 0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 6 6 0.01 -0.02 -0.02 -0.03 0.00 0.00 0.02 -0.11 -0.05 7 6 0.01 0.02 -0.02 0.03 0.00 0.00 0.02 0.11 -0.05 8 1 0.02 -0.09 -0.06 0.01 -0.04 0.08 0.01 -0.15 -0.12 9 1 -0.01 0.06 0.03 0.05 0.02 -0.07 0.01 -0.27 -0.11 10 1 0.02 0.09 -0.06 -0.01 -0.04 -0.08 0.01 0.15 -0.12 11 1 -0.01 -0.06 0.03 -0.05 0.02 0.07 0.01 0.27 -0.11 12 6 -0.01 -0.01 -0.01 -0.01 0.00 0.02 0.05 0.10 -0.03 13 1 0.04 -0.02 0.03 -0.01 0.02 0.04 -0.14 0.44 0.07 14 6 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.05 -0.10 -0.03 15 1 0.04 0.02 0.03 0.01 0.02 -0.04 -0.14 -0.44 0.07 16 6 0.01 0.00 0.03 -0.01 0.00 -0.01 -0.05 0.01 0.06 17 1 -0.13 -0.03 -0.03 0.03 0.01 -0.02 -0.08 0.04 0.35 18 6 0.01 0.00 0.03 0.01 0.00 0.01 -0.05 -0.01 0.06 19 1 -0.13 0.03 -0.03 -0.03 0.01 0.02 -0.08 -0.04 0.35 20 6 0.02 0.08 -0.02 -0.07 -0.06 0.13 0.00 0.00 0.00 21 1 -0.29 0.56 0.23 -0.60 0.20 0.14 0.01 -0.02 -0.01 22 6 0.02 -0.08 -0.02 0.07 -0.06 -0.13 0.00 0.00 0.00 23 1 -0.29 -0.56 0.23 0.60 0.20 -0.14 0.01 0.02 -0.01 37 38 39 A A A Frequencies -- 1181.4339 1186.6451 1233.2974 Red. masses -- 1.1874 1.0487 1.1278 Frc consts -- 0.9765 0.8701 1.0107 IR Inten -- 0.6796 2.1343 7.9047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.04 0.01 0.00 7 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.04 -0.01 0.00 8 1 0.01 -0.05 -0.04 -0.05 0.27 0.19 0.06 -0.22 -0.21 9 1 0.00 -0.11 -0.04 0.02 0.00 -0.04 -0.11 0.43 0.36 10 1 -0.01 -0.05 0.04 -0.05 -0.27 0.19 0.06 0.22 -0.21 11 1 0.00 -0.11 0.04 0.02 0.00 -0.04 -0.11 -0.43 0.36 12 6 -0.02 0.03 0.02 -0.01 0.02 0.01 0.00 0.02 0.01 13 1 -0.17 0.35 0.15 -0.18 0.40 0.16 -0.08 0.19 0.07 14 6 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 15 1 0.17 0.35 -0.15 -0.18 -0.40 0.16 -0.08 -0.19 0.07 16 6 0.05 -0.03 -0.05 0.02 0.00 -0.01 -0.04 0.01 -0.02 17 1 0.28 -0.05 -0.47 0.16 -0.02 -0.36 0.12 0.03 -0.05 18 6 -0.05 -0.03 0.05 0.02 0.00 -0.01 -0.04 -0.01 -0.02 19 1 -0.28 -0.05 0.47 0.16 0.02 -0.36 0.12 -0.03 -0.05 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 21 1 0.02 -0.02 -0.01 -0.07 0.06 0.02 0.07 -0.04 -0.02 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 23 1 -0.02 -0.02 0.01 -0.07 -0.06 0.02 0.07 0.04 -0.02 40 41 42 A A A Frequencies -- 1267.6122 1288.9895 1317.1502 Red. masses -- 7.3504 1.0896 2.0482 Frc consts -- 6.9588 1.0667 2.0936 IR Inten -- 296.3189 1.8947 7.0233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.17 0.28 0.00 0.00 0.00 0.02 0.02 -0.04 2 6 -0.29 0.17 0.28 0.00 0.00 0.00 0.02 -0.02 -0.04 3 8 0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 0.02 4 8 0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 5 8 0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.02 0.03 0.02 -0.05 0.00 -0.01 -0.01 0.12 0.08 7 6 -0.02 -0.03 0.02 0.05 0.00 0.01 -0.01 -0.12 0.08 8 1 0.01 -0.04 0.03 0.07 -0.43 -0.15 0.08 -0.42 -0.30 9 1 0.02 -0.27 -0.16 -0.04 0.48 0.21 0.05 -0.28 -0.19 10 1 0.01 0.04 0.03 -0.07 -0.43 0.16 0.08 0.42 -0.30 11 1 0.02 0.27 -0.16 0.04 0.48 -0.21 0.05 0.28 -0.19 12 6 -0.03 0.02 0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 13 1 0.03 -0.03 0.02 -0.02 0.03 0.00 -0.09 0.14 0.09 14 6 -0.03 -0.02 0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 15 1 0.03 0.03 0.02 0.02 0.03 0.00 -0.09 -0.14 0.09 16 6 0.04 -0.01 -0.04 0.02 0.00 0.01 0.05 0.02 -0.10 17 1 -0.10 -0.02 0.08 0.00 -0.01 -0.03 -0.04 0.01 -0.01 18 6 0.04 0.01 -0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 19 1 -0.10 0.02 0.08 0.00 -0.01 0.03 -0.04 -0.01 -0.01 20 6 0.13 -0.08 -0.10 0.00 0.00 0.01 0.01 -0.03 0.02 21 1 0.15 -0.21 -0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 22 6 0.13 0.08 -0.10 0.00 0.00 -0.01 0.01 0.03 0.02 23 1 0.15 0.21 -0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 43 44 45 A A A Frequencies -- 1342.3679 1369.9652 1405.9609 Red. masses -- 1.7267 1.3202 1.5947 Frc consts -- 1.8332 1.4599 1.8573 IR Inten -- 1.3366 1.0232 2.1895 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.08 0.06 -0.03 0.05 0.09 7 6 0.00 0.00 0.00 0.01 0.08 -0.06 0.03 0.05 -0.09 8 1 -0.01 0.04 0.01 0.06 -0.34 -0.23 0.01 -0.24 -0.14 9 1 0.01 -0.03 -0.02 0.04 -0.30 -0.18 0.05 -0.19 -0.11 10 1 0.01 0.04 -0.01 -0.06 -0.34 0.23 -0.01 -0.24 0.14 11 1 -0.01 -0.03 0.02 -0.04 -0.30 0.18 -0.05 -0.19 0.11 12 6 -0.01 0.00 0.00 0.02 -0.03 -0.02 -0.01 0.06 0.00 13 1 0.02 -0.03 0.00 -0.11 0.24 0.09 0.20 -0.38 -0.15 14 6 0.01 0.00 0.00 -0.02 -0.03 0.02 0.01 0.06 0.00 15 1 -0.02 -0.03 0.00 0.11 0.24 -0.09 -0.20 -0.38 0.15 16 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 -0.04 -0.04 0.09 17 1 0.00 0.00 0.02 -0.16 -0.01 0.29 0.20 -0.05 -0.30 18 6 0.01 0.00 0.00 -0.02 -0.01 0.03 0.04 -0.04 -0.09 19 1 0.00 0.00 -0.02 0.16 -0.01 -0.29 -0.20 -0.05 0.30 20 6 -0.10 0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.23 -0.58 -0.26 0.00 -0.01 0.00 -0.02 0.00 -0.01 22 6 0.10 0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.23 -0.58 0.26 0.00 -0.01 0.00 0.02 0.00 0.01 46 47 48 A A A Frequencies -- 1430.1340 1479.2612 1524.0028 Red. masses -- 2.9872 1.9505 1.1305 Frc consts -- 3.5997 2.5147 1.5471 IR Inten -- 19.6752 3.0598 8.9476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 5 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.07 0.01 0.01 0.04 -0.02 0.01 0.04 -0.04 7 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 -0.01 0.04 0.04 8 1 0.06 -0.20 -0.13 0.05 -0.15 -0.14 0.25 -0.22 0.38 9 1 0.02 -0.23 -0.16 0.00 -0.12 -0.09 -0.35 -0.23 0.23 10 1 0.06 0.20 -0.13 0.05 0.15 -0.14 -0.25 -0.22 -0.38 11 1 0.02 0.23 -0.16 0.00 0.12 -0.09 0.35 -0.23 -0.23 12 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 -0.03 0.02 0.02 13 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 0.02 -0.09 -0.02 14 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 0.03 0.02 -0.02 15 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 -0.02 -0.09 0.02 16 6 -0.01 0.06 0.07 -0.09 0.01 0.13 0.02 -0.01 -0.01 17 1 0.03 0.03 -0.27 0.30 0.01 -0.44 -0.02 -0.01 0.03 18 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 -0.02 -0.01 0.01 19 1 0.03 -0.03 -0.27 0.30 -0.01 -0.44 0.02 -0.01 -0.03 20 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 21 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 22 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 23 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6821 1557.5800 1589.3016 Red. masses -- 1.8646 1.6741 3.1778 Frc consts -- 2.5908 2.3930 4.7292 IR Inten -- 8.5973 0.7883 10.4852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.04 0.01 0.00 -0.05 0.02 0.00 -0.02 7 6 -0.01 0.05 0.04 0.01 0.00 -0.05 -0.02 0.00 0.02 8 1 -0.23 0.24 -0.31 0.21 -0.13 0.42 -0.09 0.04 -0.28 9 1 0.31 0.26 -0.18 -0.32 -0.15 0.25 0.15 0.10 -0.11 10 1 -0.23 -0.24 -0.31 0.21 0.13 0.42 0.09 0.04 0.28 11 1 0.31 -0.26 -0.18 -0.32 0.15 0.25 -0.15 0.10 0.11 12 6 -0.04 0.15 0.03 -0.04 0.13 0.03 -0.14 0.11 0.14 13 1 0.12 -0.15 -0.08 0.10 -0.13 -0.06 0.09 -0.42 -0.04 14 6 -0.04 -0.15 0.03 -0.04 -0.13 0.03 0.14 0.11 -0.14 15 1 0.12 0.15 -0.08 0.10 0.13 -0.06 -0.09 -0.42 0.04 16 6 0.02 -0.05 -0.02 0.02 -0.05 -0.03 0.13 -0.07 -0.15 17 1 0.06 -0.05 -0.03 0.04 -0.06 -0.02 -0.13 -0.09 0.23 18 6 0.02 0.05 -0.02 0.02 0.05 -0.03 -0.13 -0.07 0.15 19 1 0.06 0.05 -0.03 0.04 0.06 -0.02 0.13 -0.09 -0.23 20 6 0.00 0.08 0.01 0.00 0.07 0.01 0.01 0.00 0.00 21 1 0.04 -0.03 -0.08 0.02 -0.02 -0.06 -0.02 0.01 0.00 22 6 0.00 -0.08 0.01 0.00 -0.07 0.01 -0.01 0.00 0.00 23 1 0.04 0.03 -0.08 0.02 0.02 -0.06 0.02 0.01 0.00 52 53 54 A A A Frequencies -- 1847.1510 1905.4923 3035.3365 Red. masses -- 12.7131 12.5299 1.0748 Frc consts -- 25.5567 26.8047 5.8342 IR Inten -- 555.1735 253.6995 11.6386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.50 0.17 -0.21 0.53 0.15 0.00 0.00 0.00 2 6 0.23 0.50 -0.17 -0.21 -0.53 0.15 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 4 8 -0.13 -0.34 0.09 0.12 0.32 -0.08 0.00 0.00 0.00 5 8 0.13 -0.34 -0.09 0.12 -0.32 -0.08 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 8 1 0.01 0.02 0.03 0.01 -0.03 -0.02 -0.11 -0.04 0.02 9 1 -0.02 0.00 0.02 0.01 -0.02 -0.01 0.48 -0.22 0.45 10 1 -0.01 0.02 -0.03 0.01 0.03 -0.02 0.11 -0.04 -0.02 11 1 0.02 0.00 -0.02 0.01 0.02 -0.01 -0.48 -0.22 -0.45 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 -0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 20 6 0.03 -0.05 -0.03 0.03 -0.04 -0.02 0.00 0.00 0.00 21 1 -0.04 0.11 0.05 -0.06 0.12 0.03 0.00 0.00 0.00 22 6 -0.03 -0.05 0.03 0.03 0.04 -0.02 0.00 0.00 0.00 23 1 0.04 0.11 -0.05 -0.06 -0.12 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4866 3102.2476 3115.5231 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8783 6.1823 6.2505 IR Inten -- 28.7581 3.3872 9.6731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 7 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 8 1 -0.17 -0.06 0.04 0.62 0.25 -0.21 0.60 0.25 -0.21 9 1 0.47 -0.21 0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 10 1 -0.17 0.06 0.04 -0.62 0.25 0.21 0.60 -0.25 -0.21 11 1 0.47 0.21 0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7527 3184.8053 3195.2408 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4399 6.5047 6.5728 IR Inten -- 1.0069 7.1802 15.7712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 1 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.01 -0.01 0.02 13 1 -0.32 -0.32 0.46 -0.24 -0.24 0.34 0.15 0.14 -0.21 14 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 15 1 0.32 -0.32 -0.46 -0.24 0.24 0.34 -0.15 0.14 0.21 16 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 0.00 17 1 -0.03 0.29 -0.03 -0.06 0.50 -0.05 -0.08 0.63 -0.06 18 6 0.00 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 19 1 0.03 0.29 0.03 -0.06 -0.50 -0.05 0.08 0.63 0.06 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 6 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 -0.01 -0.01 61 62 63 A A A Frequencies -- 3201.7837 3266.0558 3279.1739 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6271 6.8486 6.9613 IR Inten -- 13.4185 1.4692 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 0.48 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 18 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 -0.48 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 21 1 0.00 0.00 0.00 0.20 0.42 -0.53 -0.20 -0.42 0.53 22 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 23 1 0.00 0.00 0.00 -0.20 0.42 0.53 -0.20 0.42 0.53 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 1509.071552104.087682731.68831 X 1.00000 0.00000 0.00014 Y 0.00000 1.00000 0.00000 Z -0.00014 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05740 0.04116 0.03171 Rotational constants (GHZ): 1.19593 0.85773 0.66067 1 imaginary frequencies ignored. Zero-point vibrational energy 476001.8 (Joules/Mol) 113.76716 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.50 156.87 195.26 232.42 261.24 (Kelvin) 321.63 342.41 524.05 585.35 596.11 759.67 804.51 852.29 865.24 902.97 1019.64 1054.02 1070.90 1100.61 1190.10 1206.06 1206.67 1257.12 1285.08 1291.75 1310.04 1377.01 1411.63 1418.18 1472.71 1477.16 1516.71 1537.81 1546.60 1603.37 1699.82 1707.32 1774.44 1823.81 1854.57 1895.08 1931.37 1971.07 2022.86 2057.64 2128.32 2192.70 2209.50 2241.01 2286.65 2657.63 2741.58 4367.17 4391.84 4463.44 4482.54 4566.32 4582.22 4597.23 4606.65 4699.12 4717.99 Zero-point correction= 0.181300 (Hartree/Particle) Thermal correction to Energy= 0.191651 Thermal correction to Enthalpy= 0.192595 Thermal correction to Gibbs Free Energy= 0.145047 Sum of electronic and zero-point Energies= -612.498011 Sum of electronic and thermal Energies= -612.487660 Sum of electronic and thermal Enthalpies= -612.486716 Sum of electronic and thermal Free Energies= -612.534264 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.263 40.805 100.074 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.485 34.843 28.096 Vibration 1 0.596 1.976 4.696 Vibration 2 0.606 1.942 3.286 Vibration 3 0.614 1.918 2.863 Vibration 4 0.622 1.890 2.532 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.930 Vibration 7 0.656 1.782 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.911 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.526 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192011D-66 -66.716674 -153.620820 Total V=0 0.473296D+17 16.675132 38.395911 Vib (Bot) 0.195012D-80 -80.709939 -185.841502 Vib (Bot) 1 0.388667D+01 0.589578 1.357553 Vib (Bot) 2 0.187884D+01 0.273890 0.630655 Vib (Bot) 3 0.149997D+01 0.176081 0.405442 Vib (Bot) 4 0.125087D+01 0.097214 0.223843 Vib (Bot) 5 0.110560D+01 0.043599 0.100390 Vib (Bot) 6 0.883516D+00 -0.053786 -0.123846 Vib (Bot) 7 0.824653D+00 -0.083729 -0.192792 Vib (Bot) 8 0.501802D+00 -0.299468 -0.689550 Vib (Bot) 9 0.435899D+00 -0.360614 -0.830344 Vib (Bot) 10 0.425637D+00 -0.370960 -0.854168 Vib (Bot) 11 0.303459D+00 -0.517899 -1.192507 Vib (Bot) 12 0.278179D+00 -0.555675 -1.279489 Vib (Bot) 13 0.254046D+00 -0.595087 -1.370239 Vib (Bot) 14 0.247947D+00 -0.605642 -1.394541 Vib (V=0) 0.480693D+03 2.681868 6.175229 Vib (V=0) 1 0.441870D+01 0.645295 1.485846 Vib (V=0) 2 0.244423D+01 0.388143 0.893732 Vib (V=0) 3 0.208111D+01 0.318294 0.732900 Vib (V=0) 4 0.184710D+01 0.266491 0.613618 Vib (V=0) 5 0.171341D+01 0.233861 0.538484 Vib (V=0) 6 0.151518D+01 0.180466 0.415537 Vib (V=0) 7 0.146439D+01 0.165658 0.381441 Vib (V=0) 8 0.120838D+01 0.082204 0.189282 Vib (V=0) 9 0.116333D+01 0.065703 0.151288 Vib (V=0) 10 0.115663D+01 0.063196 0.145513 Vib (V=0) 11 0.108488D+01 0.035383 0.081472 Vib (V=0) 12 0.107217D+01 0.030266 0.069689 Vib (V=0) 13 0.106084D+01 0.025649 0.059059 Vib (V=0) 14 0.105810D+01 0.024527 0.056477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105426D+07 6.022949 13.868352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015784 0.000051031 -0.000013957 2 6 -0.000016580 -0.000051123 -0.000014277 3 8 0.000013278 -0.000001440 0.000010627 4 8 0.000023962 0.000066221 0.000015632 5 8 0.000023788 -0.000064923 0.000015937 6 6 0.000010402 0.000004797 0.000008813 7 6 0.000009422 -0.000005152 0.000009658 8 1 -0.000007420 0.000006805 0.000006939 9 1 -0.000012398 -0.000002734 -0.000004409 10 1 -0.000006498 -0.000005755 0.000006988 11 1 -0.000012043 0.000002602 -0.000004623 12 6 0.000009918 -0.000004463 0.000012119 13 1 0.000001017 -0.000001890 -0.000004795 14 6 0.000009027 0.000004571 0.000010409 15 1 0.000001604 0.000001415 -0.000004076 16 6 0.000001303 -0.000002144 -0.000028576 17 1 0.000001011 0.000000017 -0.000000302 18 6 0.000004052 0.000003653 -0.000027504 19 1 0.000000768 -0.000001800 -0.000000126 20 6 -0.000025671 0.000034634 -0.000008176 21 1 0.000006564 -0.000000291 0.000010001 22 6 -0.000025504 -0.000034813 -0.000005219 23 1 0.000005780 0.000000784 0.000008918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066221 RMS 0.000018621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057181 RMS 0.000004860 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00930 0.00025 0.00075 0.00123 0.00206 Eigenvalues --- 0.00314 0.00326 0.00378 0.00581 0.00601 Eigenvalues --- 0.00640 0.00774 0.00828 0.00965 0.01007 Eigenvalues --- 0.01030 0.01150 0.01191 0.01310 0.01346 Eigenvalues --- 0.01539 0.01638 0.01819 0.01847 0.01885 Eigenvalues --- 0.02102 0.02484 0.02590 0.03018 0.03051 Eigenvalues --- 0.03336 0.03670 0.03826 0.04334 0.05688 Eigenvalues --- 0.05889 0.06199 0.06580 0.07620 0.08857 Eigenvalues --- 0.09972 0.10301 0.12241 0.14978 0.16557 Eigenvalues --- 0.17477 0.20485 0.20767 0.23313 0.25158 Eigenvalues --- 0.25743 0.25920 0.26894 0.27744 0.27837 Eigenvalues --- 0.30522 0.32746 0.33098 0.35777 0.35824 Eigenvalues --- 0.41132 0.71617 0.72632 Eigenvalue 1 is -9.30D-03 should be greater than 0.000000 Eigenvector: R34 R38 R36 R40 R23 1 0.31733 0.31730 0.22999 0.22998 0.17794 R19 R4 R9 R35 R39 1 0.17792 0.17464 0.17463 0.17075 0.17075 Angle between quadratic step and forces= 81.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009940 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64592 0.00000 0.00000 0.00002 0.00002 2.64595 R2 2.27164 0.00006 0.00000 0.00007 0.00007 2.27172 R3 4.77914 0.00000 0.00000 0.00102 0.00102 4.78017 R4 5.51879 0.00000 0.00000 0.00015 0.00015 5.51893 R5 2.79568 0.00001 0.00000 0.00004 0.00004 2.79571 R6 2.64593 0.00000 0.00000 0.00001 0.00001 2.64595 R7 2.27164 0.00006 0.00000 0.00007 0.00007 2.27172 R8 4.77904 0.00000 0.00000 0.00113 0.00113 4.78017 R9 5.51890 0.00000 0.00000 0.00003 0.00003 5.51893 R10 2.79567 0.00001 0.00000 0.00005 0.00005 2.79571 R11 5.27413 0.00000 0.00000 0.00135 0.00135 5.27548 R12 5.27435 0.00000 0.00000 0.00113 0.00113 5.27548 R13 5.30767 0.00002 0.00000 0.00113 0.00113 5.30880 R14 5.30769 0.00002 0.00000 0.00110 0.00110 5.30880 R15 2.94485 0.00001 0.00000 0.00006 0.00006 2.94491 R16 2.06646 0.00001 0.00000 0.00000 0.00000 2.06646 R17 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R18 2.86201 0.00000 0.00000 0.00005 0.00005 2.86206 R19 5.55597 0.00000 0.00000 0.00014 0.00014 5.55611 R20 2.06645 0.00001 0.00000 0.00000 0.00000 2.06646 R21 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R22 2.86201 0.00000 0.00000 0.00005 0.00005 2.86206 R23 5.55592 0.00000 0.00000 0.00019 0.00019 5.55611 R24 2.05544 0.00000 0.00000 0.00001 0.00001 2.05545 R25 2.65206 0.00000 0.00000 -0.00001 -0.00001 2.65205 R26 2.62946 -0.00001 0.00000 -0.00001 -0.00001 2.62946 R27 5.24881 0.00000 0.00000 -0.00018 -0.00018 5.24863 R28 5.33761 0.00000 0.00000 -0.00031 -0.00031 5.33731 R29 2.05545 0.00000 0.00000 0.00001 0.00001 2.05545 R30 2.62946 -0.00001 0.00000 0.00000 0.00000 2.62946 R31 5.24890 0.00000 0.00000 -0.00027 -0.00027 5.24863 R32 5.33766 0.00000 0.00000 -0.00036 -0.00036 5.33731 R33 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R34 4.32819 0.00000 0.00000 -0.00011 -0.00011 4.32809 R35 4.81836 0.00000 0.00000 -0.00027 -0.00027 4.81809 R36 5.05402 0.00000 0.00000 -0.00008 -0.00008 5.05395 R37 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R38 4.32837 0.00000 0.00000 -0.00029 -0.00029 4.32808 R39 4.81851 0.00000 0.00000 -0.00042 -0.00042 4.81809 R40 5.05420 0.00000 0.00000 -0.00026 -0.00026 5.05394 R41 2.04116 0.00000 0.00000 -0.00002 -0.00002 2.04114 R42 2.64180 -0.00002 0.00000 -0.00005 -0.00005 2.64175 R43 2.04115 0.00000 0.00000 -0.00001 -0.00001 2.04114 A1 2.12040 0.00000 0.00000 0.00000 0.00000 2.12040 A2 1.99299 0.00000 0.00000 0.00006 0.00006 1.99305 A3 1.88593 0.00000 0.00000 0.00001 0.00001 1.88594 A4 1.80051 0.00000 0.00000 0.00004 0.00004 1.80055 A5 2.27665 0.00000 0.00000 -0.00002 -0.00002 2.27664 A6 0.80311 0.00000 0.00000 -0.00005 -0.00005 0.80307 A7 1.61509 0.00000 0.00000 -0.00013 -0.00013 1.61496 A8 2.12039 0.00000 0.00000 0.00001 0.00001 2.12040 A9 1.99297 0.00000 0.00000 0.00008 0.00008 1.99305 A10 1.88593 0.00000 0.00000 0.00001 0.00001 1.88594 A11 1.80051 0.00000 0.00000 0.00004 0.00004 1.80055 A12 2.27666 0.00000 0.00000 -0.00003 -0.00003 2.27664 A13 0.80311 0.00000 0.00000 -0.00004 -0.00004 0.80307 A14 1.61509 0.00000 0.00000 -0.00013 -0.00013 1.61496 A15 1.89923 -0.00001 0.00000 -0.00003 -0.00003 1.89920 A16 1.83405 0.00000 0.00000 -0.00009 -0.00009 1.83396 A17 1.83408 0.00000 0.00000 -0.00012 -0.00012 1.83396 A18 0.87550 0.00000 0.00000 -0.00013 -0.00013 0.87537 A19 1.94915 0.00000 0.00000 0.00010 0.00010 1.94926 A20 1.90628 0.00000 0.00000 -0.00008 -0.00008 1.90620 A21 1.96956 0.00000 0.00000 -0.00001 -0.00001 1.96955 A22 1.54353 0.00000 0.00000 -0.00001 -0.00001 1.54351 A23 1.83984 0.00000 0.00000 0.00003 0.00003 1.83987 A24 1.93402 0.00000 0.00000 0.00004 0.00004 1.93406 A25 1.42655 0.00000 0.00000 0.00028 0.00028 1.42683 A26 1.85784 0.00000 0.00000 -0.00009 -0.00009 1.85776 A27 2.72189 0.00000 0.00000 -0.00016 -0.00016 2.72173 A28 1.94916 0.00000 0.00000 0.00010 0.00010 1.94926 A29 1.90628 0.00000 0.00000 -0.00008 -0.00008 1.90620 A30 1.96956 0.00000 0.00000 -0.00001 -0.00001 1.96955 A31 1.54351 0.00000 0.00000 0.00000 0.00000 1.54351 A32 1.83984 0.00000 0.00000 0.00002 0.00002 1.83987 A33 1.93402 0.00000 0.00000 0.00004 0.00004 1.93406 A34 1.42661 0.00000 0.00000 0.00022 0.00022 1.42683 A35 1.85784 0.00000 0.00000 -0.00008 -0.00008 1.85776 A36 2.72185 0.00000 0.00000 -0.00012 -0.00012 2.72173 A37 1.85955 0.00000 0.00000 -0.00032 -0.00032 1.85924 A38 0.83572 0.00001 0.00000 -0.00019 -0.00019 0.83553 A39 1.92602 0.00000 0.00000 -0.00032 -0.00032 1.92570 A40 2.15763 0.00000 0.00000 -0.00032 -0.00032 2.15731 A41 1.85948 0.00000 0.00000 -0.00024 -0.00024 1.85924 A42 0.83570 0.00001 0.00000 -0.00017 -0.00017 0.83553 A43 1.92593 0.00000 0.00000 -0.00022 -0.00022 1.92570 A44 2.15758 0.00000 0.00000 -0.00027 -0.00027 2.15731 A45 2.08829 0.00000 0.00000 -0.00002 -0.00002 2.08826 A46 2.09750 0.00000 0.00000 -0.00001 -0.00001 2.09749 A47 1.96392 0.00000 0.00000 -0.00006 -0.00006 1.96386 A48 1.57731 0.00000 0.00000 -0.00007 -0.00007 1.57724 A49 2.06951 0.00000 0.00000 0.00001 0.00001 2.06951 A50 1.56984 0.00000 0.00000 -0.00003 -0.00003 1.56981 A51 1.79864 0.00000 0.00000 0.00000 0.00000 1.79864 A52 2.08829 0.00000 0.00000 -0.00002 -0.00002 2.08826 A53 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 A54 1.56980 0.00000 0.00000 0.00002 0.00002 1.56981 A55 1.79858 0.00000 0.00000 0.00006 0.00006 1.79864 A56 2.09750 0.00000 0.00000 0.00000 0.00000 2.09749 A57 1.96393 0.00000 0.00000 -0.00007 -0.00007 1.96386 A58 1.57732 0.00000 0.00000 -0.00009 -0.00009 1.57724 A59 1.38246 0.00000 0.00000 0.00016 0.00016 1.38261 A60 2.16799 0.00000 0.00000 -0.00005 -0.00005 2.16794 A61 1.52361 0.00000 0.00000 -0.00002 -0.00002 1.52359 A62 0.82431 0.00000 0.00000 -0.00002 -0.00002 0.82429 A63 2.08272 0.00000 0.00000 -0.00006 -0.00006 2.08266 A64 2.02651 0.00000 0.00000 0.00000 0.00000 2.02650 A65 2.15822 0.00000 0.00000 0.00014 0.00014 2.15836 A66 2.08812 0.00000 0.00000 0.00003 0.00003 2.08815 A67 1.43481 0.00000 0.00000 -0.00001 -0.00001 1.43480 A68 1.38243 0.00000 0.00000 0.00019 0.00019 1.38261 A69 2.16795 0.00000 0.00000 -0.00001 -0.00001 2.16794 A70 1.52361 0.00000 0.00000 -0.00003 -0.00003 1.52359 A71 0.82429 0.00000 0.00000 0.00000 0.00000 0.82429 A72 2.08274 0.00000 0.00000 -0.00008 -0.00008 2.08266 A73 2.02651 0.00000 0.00000 -0.00001 -0.00001 2.02650 A74 2.15816 0.00000 0.00000 0.00020 0.00020 2.15836 A75 2.08812 0.00000 0.00000 0.00002 0.00002 2.08815 A76 1.43484 0.00000 0.00000 -0.00004 -0.00004 1.43480 A77 1.37806 0.00000 0.00000 0.00015 0.00015 1.37820 A78 2.24519 0.00000 0.00000 0.00012 0.00012 2.24531 A79 1.57968 0.00000 0.00000 0.00006 0.00006 1.57974 A80 2.08135 0.00000 0.00000 -0.00008 -0.00008 2.08126 A81 1.87250 0.00000 0.00000 0.00001 0.00001 1.87251 A82 0.90687 0.00000 0.00000 -0.00002 -0.00002 0.90685 A83 0.80758 0.00000 0.00000 -0.00001 -0.00001 0.80757 A84 2.11068 0.00000 0.00000 -0.00011 -0.00011 2.11057 A85 1.59810 0.00000 0.00000 -0.00002 -0.00002 1.59808 A86 0.80922 0.00000 0.00000 0.00003 0.00003 0.80925 A87 1.57179 0.00000 0.00000 -0.00001 -0.00001 1.57178 A88 1.86688 0.00000 0.00000 0.00000 0.00000 1.86688 A89 1.32829 0.00000 0.00000 -0.00010 -0.00010 1.32819 A90 2.28083 0.00000 0.00000 0.00001 0.00001 2.28083 A91 2.20571 0.00000 0.00000 0.00008 0.00008 2.20579 A92 1.37805 0.00000 0.00000 0.00015 0.00015 1.37820 A93 2.24517 0.00000 0.00000 0.00014 0.00014 2.24531 A94 1.57967 0.00000 0.00000 0.00007 0.00007 1.57974 A95 1.87251 0.00000 0.00000 0.00000 0.00000 1.87251 A96 2.08136 0.00000 0.00000 -0.00009 -0.00009 2.08126 A97 0.90686 0.00000 0.00000 -0.00001 -0.00001 0.90685 A98 0.80756 0.00000 0.00000 0.00001 0.00001 0.80757 A99 1.59805 0.00000 0.00000 0.00003 0.00003 1.59808 A100 2.11067 0.00000 0.00000 -0.00010 -0.00010 2.11057 A101 0.80920 0.00000 0.00000 0.00005 0.00005 0.80925 A102 1.57176 0.00000 0.00000 0.00002 0.00002 1.57178 A103 1.86683 0.00000 0.00000 0.00005 0.00005 1.86688 A104 2.28077 0.00000 0.00000 0.00007 0.00007 2.28083 A105 1.32830 0.00000 0.00000 -0.00010 -0.00010 1.32819 A106 2.20573 0.00000 0.00000 0.00006 0.00006 2.20579 D1 3.03851 0.00000 0.00000 -0.00003 -0.00003 3.03848 D2 -2.06124 0.00000 0.00000 -0.00007 -0.00007 -2.06131 D3 -1.06993 0.00000 0.00000 0.00010 0.00010 -1.06984 D4 0.11351 0.00000 0.00000 0.00005 0.00005 0.11356 D5 -0.12240 0.00000 0.00000 0.00001 0.00001 -0.12239 D6 1.06104 0.00000 0.00000 -0.00003 -0.00003 1.06101 D7 -0.49329 0.00000 0.00000 -0.00003 -0.00003 -0.49332 D8 -0.10010 0.00000 0.00000 -0.00005 -0.00005 -0.10015 D9 -0.64178 0.00000 0.00000 -0.00001 -0.00001 -0.64178 D10 1.42221 0.00000 0.00000 0.00001 0.00001 1.42222 D11 -2.68778 0.00000 0.00000 0.00001 0.00001 -2.68777 D12 2.16628 0.00000 0.00000 0.00001 0.00001 2.16629 D13 1.69483 0.00000 0.00000 0.00007 0.00007 1.69491 D14 -2.52437 0.00000 0.00000 0.00010 0.00010 -2.52427 D15 -0.35117 0.00000 0.00000 0.00010 0.00010 -0.35107 D16 -1.78029 0.00000 0.00000 0.00009 0.00009 -1.78020 D17 0.34017 0.00000 0.00000 0.00003 0.00003 0.34020 D18 2.40416 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1.84612 D238 0.46861 0.00000 0.00000 -0.00004 -0.00004 0.46856 D239 -0.43799 0.00000 0.00000 -0.00004 -0.00004 -0.43803 D240 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D241 -0.00832 0.00000 0.00000 -0.00001 -0.00001 -0.00834 D242 -1.82137 0.00000 0.00000 0.00003 0.00003 -1.82135 D243 1.85435 0.00000 0.00000 0.00011 0.00011 1.85446 D244 0.47696 0.00000 0.00000 -0.00006 -0.00006 0.47690 D245 -0.42964 0.00000 0.00000 -0.00005 -0.00005 -0.42969 D246 0.00837 0.00000 0.00000 -0.00003 -0.00003 0.00834 D247 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D248 -1.81302 0.00000 0.00000 0.00001 0.00001 -1.81301 D249 -2.61576 0.00000 0.00000 0.00004 0.00004 -2.61572 D250 2.29004 0.00000 0.00000 -0.00013 -0.00013 2.28991 D251 1.38344 0.00000 0.00000 -0.00012 -0.00012 1.38332 D252 1.82145 0.00000 0.00000 -0.00010 -0.00010 1.82135 D253 1.81311 0.00000 0.00000 -0.00010 -0.00010 1.81301 D254 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-3.513247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4002 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2021 -DE/DX = 0.0001 ! ! R3 R(1,10) 2.529 -DE/DX = 0.0 ! ! R4 R(1,16) 2.9204 -DE/DX = 0.0 ! ! R5 R(1,20) 1.4794 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4002 -DE/DX = 0.0 ! ! R7 R(2,4) 1.2021 -DE/DX = 0.0001 ! ! R8 R(2,8) 2.529 -DE/DX = 0.0 ! ! R9 R(2,18) 2.9205 -DE/DX = 0.0 ! ! R10 R(2,22) 1.4794 -DE/DX = 0.0 ! ! R11 R(3,8) 2.7909 -DE/DX = 0.0 ! ! R12 R(3,10) 2.7911 -DE/DX = 0.0 ! ! R13 R(4,8) 2.8087 -DE/DX = 0.0 ! ! R14 R(5,10) 2.8087 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5583 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R17 R(6,9) 1.0979 -DE/DX = 0.0 ! ! R18 R(6,18) 1.5145 -DE/DX = 0.0 ! ! R19 R(6,22) 2.9401 -DE/DX = 0.0 ! ! R20 R(7,10) 1.0935 -DE/DX = 0.0 ! ! R21 R(7,11) 1.0979 -DE/DX = 0.0 ! ! R22 R(7,16) 1.5145 -DE/DX = 0.0 ! ! R23 R(7,20) 2.9401 -DE/DX = 0.0 ! ! R24 R(12,13) 1.0877 -DE/DX = 0.0 ! ! R25 R(12,14) 1.4034 -DE/DX = 0.0 ! ! R26 R(12,16) 1.3915 -DE/DX = 0.0 ! ! R27 R(12,20) 2.7776 -DE/DX = 0.0 ! ! R28 R(12,21) 2.8245 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R30 R(14,18) 1.3914 -DE/DX = 0.0 ! ! R31 R(14,22) 2.7776 -DE/DX = 0.0 ! ! R32 R(14,23) 2.8246 -DE/DX = 0.0 ! ! R33 R(16,17) 1.0875 -DE/DX = 0.0 ! ! R34 R(16,20) 2.2904 -DE/DX = 0.0 ! ! R35 R(16,21) 2.5498 -DE/DX = 0.0 ! ! R36 R(17,20) 2.6745 -DE/DX = 0.0 ! ! R37 R(18,19) 1.0875 -DE/DX = 0.0 ! ! R38 R(18,22) 2.2905 -DE/DX = 0.0 ! ! R39 R(18,23) 2.5498 -DE/DX = 0.0 ! ! R40 R(19,22) 2.6746 -DE/DX = 0.0 ! ! R41 R(20,21) 1.0801 -DE/DX = 0.0 ! ! R42 R(20,22) 1.398 -DE/DX = 0.0 ! ! R43 R(22,23) 1.0801 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.49 -DE/DX = 0.0 ! ! A2 A(3,1,16) 114.1901 -DE/DX = 0.0 ! ! A3 A(3,1,20) 108.0559 -DE/DX = 0.0 ! ! A4 A(5,1,16) 103.1616 -DE/DX = 0.0 ! ! A5 A(5,1,20) 130.4427 -DE/DX = 0.0 ! ! A6 A(10,1,16) 46.015 -DE/DX = 0.0 ! ! A7 A(10,1,20) 92.5376 -DE/DX = 0.0 ! ! A8 A(3,2,4) 121.4895 -DE/DX = 0.0 ! ! A9 A(3,2,18) 114.1887 -DE/DX = 0.0 ! ! A10 A(3,2,22) 108.0559 -DE/DX = 0.0 ! ! A11 A(4,2,18) 103.1618 -DE/DX = 0.0 ! ! A12 A(4,2,22) 130.4433 -DE/DX = 0.0 ! ! A13 A(8,2,18) 46.0146 -DE/DX = 0.0 ! ! A14 A(8,2,22) 92.5379 -DE/DX = 0.0 ! ! A15 A(1,3,2) 108.8176 -DE/DX = 0.0 ! ! A16 A(1,3,8) 105.0835 -DE/DX = 0.0 ! ! A17 A(2,3,10) 105.085 -DE/DX = 0.0 ! ! A18 A(8,3,10) 50.1624 -DE/DX = 0.0 ! ! A19 A(7,6,8) 111.6781 -DE/DX = 0.0 ! ! A20 A(7,6,9) 109.2218 -DE/DX = 0.0 ! ! A21 A(7,6,18) 112.8474 -DE/DX = 0.0 ! ! A22 A(7,6,22) 88.4375 -DE/DX = 0.0 ! ! A23 A(8,6,9) 105.4151 -DE/DX = 0.0 ! ! A24 A(8,6,18) 110.8113 -DE/DX = 0.0 ! ! A25 A(8,6,22) 81.735 -DE/DX = 0.0 ! ! A26 A(9,6,18) 106.4466 -DE/DX = 0.0 ! ! A27 A(9,6,22) 155.9528 -DE/DX = 0.0 ! ! A28 A(6,7,10) 111.6785 -DE/DX = 0.0 ! ! A29 A(6,7,11) 109.2216 -DE/DX = 0.0 ! ! A30 A(6,7,16) 112.8475 -DE/DX = 0.0 ! ! A31 A(6,7,20) 88.4369 -DE/DX = 0.0 ! ! A32 A(10,7,11) 105.4152 -DE/DX = 0.0 ! ! A33 A(10,7,16) 110.8112 -DE/DX = 0.0 ! ! A34 A(10,7,20) 81.7388 -DE/DX = 0.0 ! ! A35 A(11,7,16) 106.4462 -DE/DX = 0.0 ! ! A36 A(11,7,20) 155.9506 -DE/DX = 0.0 ! ! A37 A(2,8,6) 106.5445 -DE/DX = 0.0 ! ! A38 A(3,8,4) 47.883 -DE/DX = 0.0 ! ! A39 A(3,8,6) 110.3529 -DE/DX = 0.0 ! ! A40 A(4,8,6) 123.623 -DE/DX = 0.0 ! ! A41 A(1,10,7) 106.5403 -DE/DX = 0.0 ! ! A42 A(3,10,5) 47.8819 -DE/DX = 0.0 ! ! A43 A(3,10,7) 110.3476 -DE/DX = 0.0 ! ! A44 A(5,10,7) 123.62 -DE/DX = 0.0 ! ! A45 A(13,12,14) 119.65 -DE/DX = 0.0 ! ! A46 A(13,12,16) 120.1779 -DE/DX = 0.0 ! ! A47 A(13,12,20) 112.5243 -DE/DX = 0.0 ! ! A48 A(13,12,21) 90.373 -DE/DX = 0.0 ! ! A49 A(14,12,16) 118.5739 -DE/DX = 0.0 ! ! A50 A(14,12,20) 89.9452 -DE/DX = 0.0 ! ! A51 A(14,12,21) 103.0545 -DE/DX = 0.0 ! ! A52 A(12,14,15) 119.6499 -DE/DX = 0.0 ! ! A53 A(12,14,18) 118.5742 -DE/DX = 0.0 ! ! A54 A(12,14,22) 89.9428 -DE/DX = 0.0 ! ! A55 A(12,14,23) 103.0513 -DE/DX = 0.0 ! ! A56 A(15,14,18) 120.1777 -DE/DX = 0.0 ! ! A57 A(15,14,22) 112.525 -DE/DX = 0.0 ! ! A58 A(15,14,23) 90.374 -DE/DX = 0.0 ! ! A59 A(1,16,7) 79.2089 -DE/DX = 0.0 ! ! A60 A(1,16,12) 124.2168 -DE/DX = 0.0 ! ! A61 A(1,16,17) 87.2961 -DE/DX = 0.0 ! ! A62 A(1,16,21) 47.2297 -DE/DX = 0.0 ! ! A63 A(7,16,12) 119.331 -DE/DX = 0.0 ! ! A64 A(7,16,17) 116.1102 -DE/DX = 0.0 ! ! A65 A(7,16,21) 123.6571 -DE/DX = 0.0 ! ! A66 A(12,16,17) 119.6403 -DE/DX = 0.0 ! ! A67 A(17,16,21) 82.2084 -DE/DX = 0.0 ! ! A68 A(2,18,6) 79.2072 -DE/DX = 0.0 ! ! A69 A(2,18,14) 124.2145 -DE/DX = 0.0 ! ! A70 A(2,18,19) 87.2965 -DE/DX = 0.0 ! ! A71 A(2,18,23) 47.2285 -DE/DX = 0.0 ! ! A72 A(6,18,14) 119.3322 -DE/DX = 0.0 ! ! A73 A(6,18,19) 116.1104 -DE/DX = 0.0 ! ! A74 A(6,18,23) 123.6537 -DE/DX = 0.0 ! ! A75 A(14,18,19) 119.6406 -DE/DX = 0.0 ! ! A76 A(19,18,23) 82.21 -DE/DX = 0.0 ! ! A77 A(1,20,7) 78.9569 -DE/DX = 0.0 ! ! A78 A(1,20,12) 128.6399 -DE/DX = 0.0 ! ! A79 A(1,20,17) 90.5091 -DE/DX = 0.0 ! ! A80 A(1,20,21) 119.2523 -DE/DX = 0.0 ! ! A81 A(1,20,22) 107.2865 -DE/DX = 0.0 ! ! A82 A(7,20,12) 51.9596 -DE/DX = 0.0 ! ! A83 A(7,20,17) 46.2707 -DE/DX = 0.0 ! ! A84 A(7,20,21) 120.9329 -DE/DX = 0.0 ! ! A85 A(7,20,22) 91.5642 -DE/DX = 0.0 ! ! A86 A(12,20,17) 46.3651 -DE/DX = 0.0 ! ! A87 A(12,20,22) 90.0567 -DE/DX = 0.0 ! ! A88 A(16,20,22) 106.9642 -DE/DX = 0.0 ! ! A89 A(17,20,21) 76.1053 -DE/DX = 0.0 ! ! A90 A(17,20,22) 130.6818 -DE/DX = 0.0 ! ! A91 A(21,20,22) 126.3778 -DE/DX = 0.0 ! ! A92 A(2,22,6) 78.9564 -DE/DX = 0.0 ! ! A93 A(2,22,14) 128.6387 -DE/DX = 0.0 ! ! A94 A(2,22,19) 90.5083 -DE/DX = 0.0 ! ! A95 A(2,22,20) 107.287 -DE/DX = 0.0 ! ! A96 A(2,22,23) 119.253 -DE/DX = 0.0 ! ! A97 A(6,22,14) 51.9591 -DE/DX = 0.0 ! ! A98 A(6,22,19) 46.2698 -DE/DX = 0.0 ! ! A99 A(6,22,20) 91.5614 -DE/DX = 0.0 ! ! A100 A(6,22,23) 120.9325 -DE/DX = 0.0 ! ! A101 A(14,22,19) 46.3639 -DE/DX = 0.0 ! ! A102 A(14,22,20) 90.0553 -DE/DX = 0.0 ! ! A103 A(18,22,20) 106.9616 -DE/DX = 0.0 ! ! A104 A(19,22,20) 130.6783 -DE/DX = 0.0 ! ! A105 A(19,22,23) 76.1059 -DE/DX = 0.0 ! ! A106 A(20,22,23) 126.3788 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 174.0938 -DE/DX = 0.0 ! ! D2 D(5,1,3,8) -118.1001 -DE/DX = 0.0 ! ! D3 D(16,1,3,2) -61.3026 -DE/DX = 0.0 ! ! D4 D(16,1,3,8) 6.5034 -DE/DX = 0.0 ! ! D5 D(20,1,3,2) -7.0129 -DE/DX = 0.0 ! ! D6 D(20,1,3,8) 60.7931 -DE/DX = 0.0 ! ! D7 D(16,1,10,7) -28.2632 -DE/DX = 0.0 ! ! D8 D(20,1,10,7) -5.7355 -DE/DX = 0.0 ! ! D9 D(3,1,16,7) -36.7711 -DE/DX = 0.0 ! ! D10 D(3,1,16,12) 81.4866 -DE/DX = 0.0 ! ! D11 D(3,1,16,17) -153.9985 -DE/DX = 0.0 ! ! D12 D(3,1,16,21) 124.1188 -DE/DX = 0.0 ! ! D13 D(5,1,16,7) 97.1068 -DE/DX = 0.0 ! ! D14 D(5,1,16,12) -144.6356 -DE/DX = 0.0 ! ! D15 D(5,1,16,17) -20.1206 -DE/DX = 0.0 ! ! D16 D(5,1,16,21) -102.0034 -DE/DX = 0.0 ! ! D17 D(10,1,16,7) 19.4904 -DE/DX = 0.0 ! ! D18 D(10,1,16,12) 137.7481 -DE/DX = 0.0 ! ! D19 D(10,1,16,17) -97.737 -DE/DX = 0.0 ! ! D20 D(10,1,16,21) -179.6197 -DE/DX = 0.0 ! ! D21 D(3,1,20,7) -83.9203 -DE/DX = 0.0 ! ! D22 D(3,1,20,12) -100.2159 -DE/DX = 0.0 ! ! D23 D(3,1,20,17) -129.0054 -DE/DX = 0.0 ! ! D24 D(3,1,20,21) 156.675 -DE/DX = 0.0 ! ! D25 D(3,1,20,22) 4.2684 -DE/DX = 0.0 ! ! D26 D(5,1,20,7) 94.8395 -DE/DX = 0.0 ! ! D27 D(5,1,20,12) 78.544 -DE/DX = 0.0 ! ! D28 D(5,1,20,17) 49.7544 -DE/DX = 0.0 ! ! D29 D(5,1,20,21) -24.5652 -DE/DX = 0.0 ! ! D30 D(5,1,20,22) -176.9717 -DE/DX = 0.0 ! ! D31 D(10,1,20,7) 2.0805 -DE/DX = 0.0 ! ! D32 D(10,1,20,12) -14.215 -DE/DX = 0.0 ! ! D33 D(10,1,20,17) -43.0046 -DE/DX = 0.0 ! ! D34 D(10,1,20,21) -117.3242 -DE/DX = 0.0 ! ! D35 D(10,1,20,22) 90.2693 -DE/DX = 0.0 ! ! D36 D(4,2,3,1) -174.0945 -DE/DX = 0.0 ! ! D37 D(4,2,3,10) 118.1011 -DE/DX = 0.0 ! ! D38 D(18,2,3,1) 61.3037 -DE/DX = 0.0 ! ! D39 D(18,2,3,10) -6.5007 -DE/DX = 0.0 ! ! D40 D(22,2,3,1) 7.0124 -DE/DX = 0.0 ! ! D41 D(22,2,3,10) -60.792 -DE/DX = 0.0 ! ! D42 D(18,2,8,6) 28.262 -DE/DX = 0.0 ! ! D43 D(22,2,8,6) 5.7319 -DE/DX = 0.0 ! ! D44 D(3,2,18,6) 36.7678 -DE/DX = 0.0 ! ! D45 D(3,2,18,14) -81.4898 -DE/DX = 0.0 ! ! D46 D(3,2,18,19) 153.9956 -DE/DX = 0.0 ! ! D47 D(3,2,18,23) -124.1199 -DE/DX = 0.0 ! ! D48 D(4,2,18,6) -97.1084 -DE/DX = 0.0 ! ! D49 D(4,2,18,14) 144.6339 -DE/DX = 0.0 ! ! D50 D(4,2,18,19) 20.1193 -DE/DX = 0.0 ! ! D51 D(4,2,18,23) 102.0038 -DE/DX = 0.0 ! ! D52 D(8,2,18,6) -19.4894 -DE/DX = 0.0 ! ! D53 D(8,2,18,14) -137.747 -DE/DX = 0.0 ! ! D54 D(8,2,18,19) 97.7384 -DE/DX = 0.0 ! ! D55 D(8,2,18,23) 179.6229 -DE/DX = 0.0 ! ! D56 D(3,2,22,6) 83.9184 -DE/DX = 0.0 ! ! D57 D(3,2,22,14) 100.2151 -DE/DX = 0.0 ! ! D58 D(3,2,22,19) 129.0028 -DE/DX = 0.0 ! ! D59 D(3,2,22,20) -4.267 -DE/DX = 0.0 ! ! D60 D(3,2,22,23) -156.6775 -DE/DX = 0.0 ! ! D61 D(4,2,22,6) -94.8413 -DE/DX = 0.0 ! ! D62 D(4,2,22,14) -78.5446 -DE/DX = 0.0 ! ! D63 D(4,2,22,19) -49.7569 -DE/DX = 0.0 ! ! D64 D(4,2,22,20) 176.9733 -DE/DX = 0.0 ! ! D65 D(4,2,22,23) 24.5628 -DE/DX = 0.0 ! ! D66 D(8,2,22,6) -2.0792 -DE/DX = 0.0 ! ! D67 D(8,2,22,14) 14.2175 -DE/DX = 0.0 ! ! D68 D(8,2,22,19) 43.0052 -DE/DX = 0.0 ! ! D69 D(8,2,22,20) -90.2646 -DE/DX = 0.0 ! ! D70 D(8,2,22,23) 117.3249 -DE/DX = 0.0 ! ! D71 D(1,3,8,4) -133.4401 -DE/DX = 0.0 ! ! D72 D(1,3,8,6) -16.0012 -DE/DX = 0.0 ! ! D73 D(10,3,8,4) -169.9505 -DE/DX = 0.0 ! ! D74 D(10,3,8,6) -52.5115 -DE/DX = 0.0 ! ! D75 D(2,3,10,5) 133.4394 -DE/DX = 0.0 ! ! D76 D(2,3,10,7) 16.0 -DE/DX = 0.0 ! ! D77 D(8,3,10,5) 169.951 -DE/DX = 0.0 ! ! D78 D(8,3,10,7) 52.5116 -DE/DX = 0.0 ! ! D79 D(8,6,7,10) 0.0043 -DE/DX = 0.0 ! ! D80 D(8,6,7,11) 116.2058 -DE/DX = 0.0 ! ! D81 D(8,6,7,16) -125.613 -DE/DX = 0.0 ! ! D82 D(8,6,7,20) -80.4678 -DE/DX = 0.0 ! ! D83 D(9,6,7,10) -116.1968 -DE/DX = 0.0 ! ! D84 D(9,6,7,11) 0.0046 -DE/DX = 0.0 ! ! D85 D(9,6,7,16) 118.1858 -DE/DX = 0.0 ! ! D86 D(9,6,7,20) 163.331 -DE/DX = 0.0 ! ! D87 D(18,6,7,10) 125.6215 -DE/DX = 0.0 ! ! D88 D(18,6,7,11) -118.1771 -DE/DX = 0.0 ! ! D89 D(18,6,7,16) 0.0041 -DE/DX = 0.0 ! ! D90 D(18,6,7,20) 45.1493 -DE/DX = 0.0 ! ! D91 D(22,6,7,10) 80.4726 -DE/DX = 0.0 ! ! D92 D(22,6,7,11) -163.3259 -DE/DX = 0.0 ! ! D93 D(22,6,7,16) -45.1447 -DE/DX = 0.0 ! ! D94 D(22,6,7,20) 0.0005 -DE/DX = 0.0 ! ! D95 D(7,6,8,2) 82.0784 -DE/DX = 0.0 ! ! D96 D(7,6,8,3) 50.6555 -DE/DX = 0.0 ! ! D97 D(7,6,8,4) 102.8967 -DE/DX = 0.0 ! ! D98 D(9,6,8,2) -159.425 -DE/DX = 0.0 ! ! D99 D(9,6,8,3) 169.1522 -DE/DX = 0.0 ! ! D100 D(9,6,8,4) -138.6066 -DE/DX = 0.0 ! ! D101 D(18,6,8,2) -44.6543 -DE/DX = 0.0 ! ! D102 D(18,6,8,3) -76.0771 -DE/DX = 0.0 ! ! D103 D(18,6,8,4) -23.8359 -DE/DX = 0.0 ! ! D104 D(22,6,8,2) -2.908 -DE/DX = 0.0 ! ! D105 D(22,6,8,3) -34.3308 -DE/DX = 0.0 ! ! D106 D(22,6,8,4) 17.9104 -DE/DX = 0.0 ! ! D107 D(7,6,18,2) -89.6482 -DE/DX = 0.0 ! ! D108 D(7,6,18,14) 33.6832 -DE/DX = 0.0 ! ! D109 D(7,6,18,19) -171.2005 -DE/DX = 0.0 ! ! D110 D(7,6,18,23) -72.8656 -DE/DX = 0.0 ! ! D111 D(8,6,18,2) 36.4353 -DE/DX = 0.0 ! ! D112 D(8,6,18,14) 159.7668 -DE/DX = 0.0 ! ! D113 D(8,6,18,19) -45.117 -DE/DX = 0.0 ! ! D114 D(8,6,18,23) 53.2179 -DE/DX = 0.0 ! ! D115 D(9,6,18,2) 150.5584 -DE/DX = 0.0 ! ! D116 D(9,6,18,14) -86.1102 -DE/DX = 0.0 ! ! D117 D(9,6,18,19) 69.006 -DE/DX = 0.0 ! ! D118 D(9,6,18,23) 167.3409 -DE/DX = 0.0 ! ! D119 D(7,6,22,2) -107.3119 -DE/DX = 0.0 ! ! D120 D(7,6,22,14) 88.8472 -DE/DX = 0.0 ! ! D121 D(7,6,22,19) 151.197 -DE/DX = 0.0 ! ! D122 D(7,6,22,20) -0.001 -DE/DX = 0.0 ! ! D123 D(7,6,22,23) 135.076 -DE/DX = 0.0 ! ! D124 D(8,6,22,2) 4.8589 -DE/DX = 0.0 ! ! D125 D(8,6,22,14) -158.982 -DE/DX = 0.0 ! ! D126 D(8,6,22,19) -96.6321 -DE/DX = 0.0 ! ! D127 D(8,6,22,20) 112.1698 -DE/DX = 0.0 ! ! D128 D(8,6,22,23) -112.7532 -DE/DX = 0.0 ! ! D129 D(9,6,22,2) 114.3477 -DE/DX = 0.0 ! ! D130 D(9,6,22,14) -49.4932 -DE/DX = 0.0 ! ! D131 D(9,6,22,19) 12.8566 -DE/DX = 0.0 ! ! D132 D(9,6,22,20) -138.3414 -DE/DX = 0.0 ! ! D133 D(9,6,22,23) -3.2644 -DE/DX = 0.0 ! ! D134 D(6,7,10,1) -82.0774 -DE/DX = 0.0 ! ! D135 D(6,7,10,3) -50.6567 -DE/DX = 0.0 ! ! D136 D(6,7,10,5) -102.8938 -DE/DX = 0.0 ! ! D137 D(11,7,10,1) 159.4259 -DE/DX = 0.0 ! ! D138 D(11,7,10,3) -169.1535 -DE/DX = 0.0 ! ! D139 D(11,7,10,5) 138.6095 -DE/DX = 0.0 ! ! D140 D(16,7,10,1) 44.6556 -DE/DX = 0.0 ! ! D141 D(16,7,10,3) 76.0762 -DE/DX = 0.0 ! ! D142 D(16,7,10,5) 23.8392 -DE/DX = 0.0 ! ! D143 D(20,7,10,1) 2.9098 -DE/DX = 0.0 ! ! D144 D(20,7,10,3) 34.3305 -DE/DX = 0.0 ! ! D145 D(20,7,10,5) -17.9066 -DE/DX = 0.0 ! ! D146 D(6,7,16,1) 89.6452 -DE/DX = 0.0 ! ! D147 D(6,7,16,12) -33.6896 -DE/DX = 0.0 ! ! D148 D(6,7,16,17) 171.198 -DE/DX = 0.0 ! ! D149 D(6,7,16,21) 72.8634 -DE/DX = 0.0 ! ! D150 D(10,7,16,1) -36.4388 -DE/DX = 0.0 ! ! D151 D(10,7,16,12) -159.7736 -DE/DX = 0.0 ! ! D152 D(10,7,16,17) 45.114 -DE/DX = 0.0 ! ! D153 D(10,7,16,21) -53.2206 -DE/DX = 0.0 ! ! D154 D(11,7,16,1) -150.5618 -DE/DX = 0.0 ! ! D155 D(11,7,16,12) 86.1035 -DE/DX = 0.0 ! ! D156 D(11,7,16,17) -69.0089 -DE/DX = 0.0 ! ! D157 D(11,7,16,21) -167.3435 -DE/DX = 0.0 ! ! D158 D(6,7,20,1) 107.3088 -DE/DX = 0.0 ! ! D159 D(6,7,20,12) -88.8488 -DE/DX = 0.0 ! ! D160 D(6,7,20,17) -151.1998 -DE/DX = 0.0 ! ! D161 D(6,7,20,21) -135.0795 -DE/DX = 0.0 ! ! D162 D(6,7,20,22) -0.001 -DE/DX = 0.0 ! ! D163 D(10,7,20,1) -4.8622 -DE/DX = 0.0 ! ! D164 D(10,7,20,12) 158.9802 -DE/DX = 0.0 ! ! D165 D(10,7,20,17) 96.6292 -DE/DX = 0.0 ! ! D166 D(10,7,20,21) 112.7495 -DE/DX = 0.0 ! ! D167 D(10,7,20,22) -112.172 -DE/DX = 0.0 ! ! D168 D(11,7,20,1) -114.3587 -DE/DX = 0.0 ! ! D169 D(11,7,20,12) 49.4837 -DE/DX = 0.0 ! ! D170 D(11,7,20,17) -12.8673 -DE/DX = 0.0 ! ! D171 D(11,7,20,21) 3.2529 -DE/DX = 0.0 ! ! D172 D(11,7,20,22) 138.3314 -DE/DX = 0.0 ! ! D173 D(13,12,14,15) 0.0003 -DE/DX = 0.0 ! ! D174 D(13,12,14,18) -165.619 -DE/DX = 0.0 ! ! D175 D(13,12,14,22) -116.1186 -DE/DX = 0.0 ! ! D176 D(13,12,14,23) -98.0282 -DE/DX = 0.0 ! ! D177 D(16,12,14,15) 165.6193 -DE/DX = 0.0 ! ! D178 D(16,12,14,18) 0.0001 -DE/DX = 0.0 ! ! D179 D(16,12,14,22) 49.5005 -DE/DX = 0.0 ! ! D180 D(16,12,14,23) 67.5909 -DE/DX = 0.0 ! ! D181 D(20,12,14,15) 116.1198 -DE/DX = 0.0 ! ! D182 D(20,12,14,18) -49.4994 -DE/DX = 0.0 ! ! D183 D(20,12,14,22) 0.001 -DE/DX = 0.0 ! ! D184 D(20,12,14,23) 18.0914 -DE/DX = 0.0 ! ! D185 D(21,12,14,15) 98.0295 -DE/DX = 0.0 ! ! D186 D(21,12,14,18) -67.5897 -DE/DX = 0.0 ! ! D187 D(21,12,14,22) -18.0894 -DE/DX = 0.0 ! ! D188 D(21,12,14,23) 0.0011 -DE/DX = 0.0 ! ! D189 D(13,12,16,1) 104.1049 -DE/DX = 0.0 ! ! D190 D(13,12,16,7) -158.8653 -DE/DX = 0.0 ! ! D191 D(13,12,16,17) -4.637 -DE/DX = 0.0 ! ! D192 D(14,12,16,1) -61.436 -DE/DX = 0.0 ! ! D193 D(14,12,16,7) 35.5937 -DE/DX = 0.0 ! ! D194 D(14,12,16,17) -170.1779 -DE/DX = 0.0 ! ! D195 D(13,12,20,1) -125.2379 -DE/DX = 0.0 ! ! D196 D(13,12,20,7) -145.7054 -DE/DX = 0.0 ! ! D197 D(13,12,20,17) -83.5259 -DE/DX = 0.0 ! ! D198 D(13,12,20,22) 122.3527 -DE/DX = 0.0 ! ! D199 D(14,12,20,1) 112.4075 -DE/DX = 0.0 ! ! D200 D(14,12,20,7) 91.94 -DE/DX = 0.0 ! ! D201 D(14,12,20,17) 154.1195 -DE/DX = 0.0 ! ! D202 D(14,12,20,22) -0.0019 -DE/DX = 0.0 ! ! D203 D(12,14,18,2) 61.435 -DE/DX = 0.0 ! ! D204 D(12,14,18,6) -35.5918 -DE/DX = 0.0 ! ! D205 D(12,14,18,19) 170.1758 -DE/DX = 0.0 ! ! D206 D(15,14,18,2) -104.1061 -DE/DX = 0.0 ! ! D207 D(15,14,18,6) 158.867 -DE/DX = 0.0 ! ! D208 D(15,14,18,19) 4.6347 -DE/DX = 0.0 ! ! D209 D(12,14,22,2) -112.4104 -DE/DX = 0.0 ! ! D210 D(12,14,22,6) -91.9413 -DE/DX = 0.0 ! ! D211 D(12,14,22,19) -154.1203 -DE/DX = 0.0 ! ! D212 D(12,14,22,20) -0.0019 -DE/DX = 0.0 ! ! D213 D(15,14,22,2) 125.2361 -DE/DX = 0.0 ! ! D214 D(15,14,22,6) 145.7052 -DE/DX = 0.0 ! ! D215 D(15,14,22,19) 83.5261 -DE/DX = 0.0 ! ! D216 D(15,14,22,20) -122.3554 -DE/DX = 0.0 ! ! D217 D(20,16,21,12) -109.666 -DE/DX = 0.0 ! ! D218 D(22,18,23,14) 109.6667 -DE/DX = 0.0 ! ! D219 D(1,20,22,2) -0.0008 -DE/DX = 0.0 ! ! D220 D(1,20,22,6) -78.9191 -DE/DX = 0.0 ! ! D221 D(1,20,22,14) -130.8634 -DE/DX = 0.0 ! ! D222 D(1,20,22,18) -105.7673 -DE/DX = 0.0 ! ! D223 D(1,20,22,19) -106.2452 -DE/DX = 0.0 ! ! D224 D(1,20,22,23) 149.8747 -DE/DX = 0.0 ! ! D225 D(7,20,22,2) 78.9188 -DE/DX = 0.0 ! ! D226 D(7,20,22,6) 0.0005 -DE/DX = 0.0 ! ! D227 D(7,20,22,14) -51.9438 -DE/DX = 0.0 ! ! D228 D(7,20,22,18) -26.8477 -DE/DX = 0.0 ! ! D229 D(7,20,22,19) -27.3255 -DE/DX = 0.0 ! ! D230 D(7,20,22,23) -131.2057 -DE/DX = 0.0 ! ! D231 D(12,20,22,2) 130.8636 -DE/DX = 0.0 ! ! D232 D(12,20,22,6) 51.9453 -DE/DX = 0.0 ! ! D233 D(12,20,22,14) 0.001 -DE/DX = 0.0 ! ! D234 D(12,20,22,18) 25.0971 -DE/DX = 0.0 ! ! D235 D(12,20,22,19) 24.6193 -DE/DX = 0.0 ! ! D236 D(12,20,22,23) -79.2609 -DE/DX = 0.0 ! ! D237 D(16,20,22,2) 105.7675 -DE/DX = 0.0 ! ! D238 D(16,20,22,6) 26.8492 -DE/DX = 0.0 ! ! D239 D(16,20,22,14) -25.0952 -DE/DX = 0.0 ! ! D240 D(16,20,22,18) 0.001 -DE/DX = 0.0 ! ! D241 D(16,20,22,19) -0.4769 -DE/DX = 0.0 ! ! D242 D(16,20,22,23) -104.357 -DE/DX = 0.0 ! ! D243 D(17,20,22,2) 106.2462 -DE/DX = 0.0 ! ! D244 D(17,20,22,6) 27.3279 -DE/DX = 0.0 ! ! D245 D(17,20,22,14) -24.6164 -DE/DX = 0.0 ! ! D246 D(17,20,22,18) 0.4797 -DE/DX = 0.0 ! ! D247 D(17,20,22,19) 0.0019 -DE/DX = 0.0 ! ! D248 D(17,20,22,23) -103.8783 -DE/DX = 0.0 ! ! D249 D(21,20,22,2) -149.8722 -DE/DX = 0.0 ! ! D250 D(21,20,22,6) 131.2096 -DE/DX = 0.0 ! ! D251 D(21,20,22,14) 79.2652 -DE/DX = 0.0 ! ! D252 D(21,20,22,18) 104.3613 -DE/DX = 0.0 ! ! D253 D(21,20,22,19) 103.8835 -DE/DX = 0.0 ! ! 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IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 8 minutes 49.0 seconds. File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 17:51:52 2013.