Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\EXO TS opt.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,tight,ts,modredundant,noeigen) freq ram1 geom=connectivi ty integral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.3708 -1.35546 0.13395 H 1.21226 -2.44131 0.03022 C 2.30664 -0.69798 -0.66376 H 2.9151 -1.25414 -1.39131 C 2.30655 0.69873 -0.6634 H 2.91498 1.25539 -1.39059 C 1.37043 1.35555 0.13447 H 1.21143 2.44137 0.03114 C 0.96581 0.76075 1.43904 C 0.96617 -0.76136 1.4388 H -0.04501 1.14541 1.74514 H 1.69275 1.13027 2.21572 H -0.04441 -1.14657 1.74498 H 1.6935 -1.13083 2.21516 C -1.42508 -1.13982 -0.23838 C -0.29217 -0.70505 -1.09989 C -0.29213 0.7051 -1.09978 C -1.42508 1.13985 -0.23837 O -2.07699 -0.00005 0.27438 H 0.06617 -1.34693 -1.90817 H 0.06621 1.34689 -1.90812 O -1.88605 -2.21883 0.09773 O -1.88629 2.21871 0.09786 Add virtual bond connecting atoms C16 and C1 Dist= 4.10D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.10D+00. The following ModRedundant input section has been read: B 7 17 D B 1 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1023 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4897 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.1705 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3967 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1704 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5221 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.124 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.1262 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4097 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4765 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.863 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 97.5565 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 119.6913 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 92.7348 calculate D2E/DX2 analytically ! ! A6 A(10,1,16) 99.8055 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.761 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.1198 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.4002 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.4032 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.1142 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7623 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.479 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.6918 calculate D2E/DX2 analytically ! ! A15 A(5,7,17) 92.7342 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.8627 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 97.5518 calculate D2E/DX2 analytically ! ! A18 A(9,7,17) 99.804 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 113.5193 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 110.2481 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 107.3144 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.0279 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1526 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.2829 calculate D2E/DX2 analytically ! ! A25 A(1,10,9) 113.5156 calculate D2E/DX2 analytically ! ! A26 A(1,10,13) 110.2503 calculate D2E/DX2 analytically ! ! A27 A(1,10,14) 107.3111 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 110.0268 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 109.1551 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 106.2868 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.0522 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 134.8452 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 116.1024 calculate D2E/DX2 analytically ! ! A34 A(1,16,15) 99.5927 calculate D2E/DX2 analytically ! ! A35 A(1,16,17) 107.4336 calculate D2E/DX2 analytically ! ! A36 A(1,16,20) 89.6109 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.985 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 120.4183 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 125.9823 calculate D2E/DX2 analytically ! ! A40 A(7,17,16) 107.4432 calculate D2E/DX2 analytically ! ! A41 A(7,17,18) 99.5814 calculate D2E/DX2 analytically ! ! A42 A(7,17,21) 89.6249 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.9876 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 125.9703 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 120.4206 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 109.0492 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 134.8595 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 116.0911 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 107.917 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.3452 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 168.9776 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 155.3195 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -34.3577 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) -101.7656 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,5) 68.5571 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -169.4065 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,13) -45.4464 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,14) 69.9 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,9) 32.889 calculate D2E/DX2 analytically ! ! D11 D(3,1,10,13) 156.8491 calculate D2E/DX2 analytically ! ! D12 D(3,1,10,14) -87.8045 calculate D2E/DX2 analytically ! ! D13 D(16,1,10,9) -65.9862 calculate D2E/DX2 analytically ! ! D14 D(16,1,10,13) 57.9738 calculate D2E/DX2 analytically ! ! D15 D(16,1,10,14) 173.3202 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,15) 68.0905 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) 179.412 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,20) -52.7302 calculate D2E/DX2 analytically ! ! D19 D(3,1,16,15) -170.6746 calculate D2E/DX2 analytically ! ! D20 D(3,1,16,17) -59.3531 calculate D2E/DX2 analytically ! ! D21 D(3,1,16,20) 68.5047 calculate D2E/DX2 analytically ! ! D22 D(10,1,16,15) -49.9108 calculate D2E/DX2 analytically ! ! D23 D(10,1,16,17) 61.4106 calculate D2E/DX2 analytically ! ! D24 D(10,1,16,20) -170.7315 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -170.3636 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) -0.0125 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0045 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 170.3466 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -168.9581 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) 34.3697 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,17) -68.5431 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 1.3568 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) -155.3154 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,17) 101.7718 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) -32.8775 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -156.8401 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 87.8174 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 169.4102 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 45.4476 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -69.8949 calculate D2E/DX2 analytically ! ! D41 D(17,7,9,10) 65.9962 calculate D2E/DX2 analytically ! ! D42 D(17,7,9,11) -57.9664 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,12) -173.3088 calculate D2E/DX2 analytically ! ! D44 D(5,7,17,16) 59.3801 calculate D2E/DX2 analytically ! ! D45 D(5,7,17,18) 170.7028 calculate D2E/DX2 analytically ! ! D46 D(5,7,17,21) -68.4726 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,16) -179.3832 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -68.0606 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,21) 52.7641 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,16) -61.3837 calculate D2E/DX2 analytically ! ! D51 D(9,7,17,18) 49.9389 calculate D2E/DX2 analytically ! ! D52 D(9,7,17,21) 170.7636 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,1) -0.0117 calculate D2E/DX2 analytically ! ! D54 D(7,9,10,13) -124.0932 calculate D2E/DX2 analytically ! ! D55 D(7,9,10,14) 119.6369 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,1) 124.0705 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) -0.011 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) -116.281 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,1) -119.665 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) 116.2535 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -0.0165 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,1) 111.0961 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) -0.5782 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -153.6689 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,1) -69.0818 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,17) 179.244 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,20) 26.1532 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) 0.9469 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,18) -178.9126 calculate D2E/DX2 analytically ! ! D70 D(1,16,17,7) -0.0145 calculate D2E/DX2 analytically ! ! D71 D(1,16,17,18) -106.1805 calculate D2E/DX2 analytically ! ! D72 D(1,16,17,21) 102.6685 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,7) 106.1592 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) -0.0068 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -151.1578 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,7) -102.677 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 151.157 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) 0.006 calculate D2E/DX2 analytically ! ! D79 D(7,17,18,19) -111.0914 calculate D2E/DX2 analytically ! ! D80 D(7,17,18,23) 69.0847 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 0.5896 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) -179.2343 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 153.6634 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,23) -26.1605 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) -0.9512 calculate D2E/DX2 analytically ! ! D86 D(23,18,19,15) 178.9098 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370804 -1.355459 0.133948 2 1 0 1.212262 -2.441306 0.030219 3 6 0 2.306641 -0.697983 -0.663758 4 1 0 2.915101 -1.254135 -1.391308 5 6 0 2.306553 0.698733 -0.663399 6 1 0 2.914981 1.255385 -1.390592 7 6 0 1.370425 1.355550 0.134469 8 1 0 1.211426 2.441370 0.031144 9 6 0 0.965807 0.760745 1.439038 10 6 0 0.966167 -0.761356 1.438799 11 1 0 -0.045011 1.145410 1.745144 12 1 0 1.692747 1.130271 2.215724 13 1 0 -0.044407 -1.146570 1.744977 14 1 0 1.693501 -1.130832 2.215156 15 6 0 -1.425082 -1.139816 -0.238377 16 6 0 -0.292169 -0.705051 -1.099888 17 6 0 -0.292130 0.705095 -1.099782 18 6 0 -1.425077 1.139847 -0.238373 19 8 0 -2.076987 -0.000050 0.274381 20 1 0 0.066169 -1.346927 -1.908166 21 1 0 0.066212 1.346886 -1.908122 22 8 0 -1.886053 -2.218830 0.097731 23 8 0 -1.886287 2.218708 0.097860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102252 0.000000 3 C 1.394418 2.172198 0.000000 4 H 2.172907 2.515904 1.099481 0.000000 5 C 2.393970 3.396826 1.396716 2.171146 0.000000 6 H 3.394880 4.310856 2.171178 2.509520 1.099480 7 C 2.711009 3.801578 2.393881 3.394772 1.394395 8 H 3.801563 4.882676 3.396752 4.310758 2.172206 9 C 2.519048 3.506942 2.889200 3.983760 2.494331 10 C 1.489740 2.206103 2.494320 3.471409 2.889244 11 H 3.294667 4.169680 3.838121 4.935323 3.395652 12 H 3.258265 4.214672 3.465659 4.493353 2.975287 13 H 2.154500 2.489167 3.395683 4.313530 3.838285 14 H 2.118022 2.592852 2.975138 3.809737 3.465432 15 C 2.828799 2.953236 3.781788 4.492161 4.181627 16 C 2.170452 2.560280 2.635161 3.266956 2.985714 17 C 2.921185 3.666052 2.985357 3.769602 2.635076 18 C 3.765916 4.455598 4.181422 5.088964 3.781573 19 O 3.707306 4.103475 4.536894 5.410008 4.536866 20 H 2.423298 2.503703 2.643746 2.896924 3.279251 21 H 3.629694 4.406926 3.278636 3.892117 2.643590 22 O 3.369546 3.107026 4.524547 5.118491 5.164246 23 O 4.835764 5.596545 5.164087 6.109958 4.524350 6 7 8 9 10 6 H 0.000000 7 C 2.172901 0.000000 8 H 2.515948 1.102253 0.000000 9 C 3.471420 1.489768 2.206127 0.000000 10 C 3.983789 2.519125 3.507007 1.522101 0.000000 11 H 4.313524 2.154505 2.489165 1.124020 2.179928 12 H 3.809859 2.118080 2.592883 1.126158 2.170204 13 H 4.935500 3.294858 4.169851 2.179904 1.124008 14 H 4.493046 3.258179 4.214609 2.170245 1.126169 15 C 5.089276 3.765730 4.455189 3.484566 2.945203 16 C 3.770097 2.921290 3.666060 3.190173 2.833992 17 C 3.266948 2.170382 2.560142 2.833921 3.190327 18 C 4.491888 2.828493 2.952584 2.945123 3.485043 19 O 5.409990 3.707004 4.102847 3.345718 3.346079 20 H 3.893025 3.629989 4.407236 4.056526 3.514977 21 H 2.896842 2.423474 2.504029 3.515155 4.056659 22 O 6.110254 4.835514 5.596095 4.337059 3.472442 23 O 5.118169 3.369355 3.106422 3.472586 4.337671 11 12 13 14 15 11 H 0.000000 12 H 1.800410 0.000000 13 H 2.291980 2.902294 0.000000 14 H 2.902518 2.261103 1.800456 0.000000 15 C 3.325840 4.571298 2.416610 3.968056 0.000000 16 C 3.402866 4.278035 2.889564 3.887633 1.488191 17 C 2.889386 3.887556 3.403334 4.278104 2.330085 18 C 2.416393 3.967809 3.326805 4.571796 2.279663 19 O 2.757562 4.388318 2.758359 4.388833 1.409598 20 H 4.423887 5.078261 3.660304 4.438095 2.248315 21 H 3.660508 4.438315 4.424330 5.078246 3.345997 22 O 4.173909 5.339493 2.693477 4.298888 1.220547 23 O 2.693661 4.298782 4.174998 5.340154 3.406677 16 17 18 19 20 16 C 0.000000 17 C 1.410146 0.000000 18 C 2.330094 1.488154 0.000000 19 O 2.360343 2.360353 1.409705 0.000000 20 H 1.092577 2.234425 3.346053 3.342261 0.000000 21 H 2.234306 1.092574 2.248304 3.342283 2.693813 22 O 2.503255 3.538921 3.406784 2.233975 2.931724 23 O 3.538952 2.503339 1.220536 2.233923 4.533208 21 22 23 21 H 0.000000 22 O 4.533113 0.000000 23 O 2.931943 4.437538 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 -1.370804 1.355459 0.133948 2 1 0 -1.212262 2.441306 0.030219 3 6 0 -2.306641 0.697983 -0.663758 4 1 0 -2.915101 1.254135 -1.391308 5 6 0 -2.306553 -0.698733 -0.663399 6 1 0 -2.914981 -1.255385 -1.390592 7 6 0 -1.370425 -1.355550 0.134469 8 1 0 -1.211426 -2.441370 0.031144 9 6 0 -0.965807 -0.760745 1.439038 10 6 0 -0.966167 0.761356 1.438799 11 1 0 0.045011 -1.145410 1.745144 12 1 0 -1.692747 -1.130271 2.215724 13 1 0 0.044407 1.146570 1.744977 14 1 0 -1.693501 1.130832 2.215156 15 6 0 1.425082 1.139816 -0.238377 16 6 0 0.292169 0.705051 -1.099888 17 6 0 0.292130 -0.705095 -1.099782 18 6 0 1.425077 -1.139847 -0.238373 19 8 0 2.076987 0.000050 0.274381 20 1 0 -0.066169 1.346927 -1.908166 21 1 0 -0.066212 -1.346886 -1.908122 22 8 0 1.886053 2.218830 0.097731 23 8 0 1.886287 -2.218708 0.097860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200658 0.8808279 0.6754015 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5572273756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198050777E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.04D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.63D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55554 -1.45667 -1.44456 -1.36910 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83226 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59049 -0.58330 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45538 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06703 0.09314 0.10607 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080734 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148976 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859927 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148966 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859920 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080718 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861885 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151512 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151501 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892502 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897106 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892490 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897107 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677304 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205188 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205182 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677285 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264548 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829366 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829381 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263280 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263233 Mulliken charges: 1 1 C -0.080734 2 H 0.138112 3 C -0.148976 4 H 0.140073 5 C -0.148966 6 H 0.140080 7 C -0.080718 8 H 0.138115 9 C -0.151512 10 C -0.151501 11 H 0.107498 12 H 0.102894 13 H 0.107510 14 H 0.102893 15 C 0.322696 16 C -0.205188 17 C -0.205182 18 C 0.322715 19 O -0.264548 20 H 0.170634 21 H 0.170619 22 O -0.263280 23 O -0.263233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057377 3 C -0.008903 5 C -0.008887 7 C 0.057397 9 C 0.058880 10 C 0.058902 15 C 0.322696 16 C -0.034554 17 C -0.034563 18 C 0.322715 19 O -0.264548 22 O -0.263280 23 O -0.263233 APT charges: 1 1 C -0.080734 2 H 0.138112 3 C -0.148976 4 H 0.140073 5 C -0.148966 6 H 0.140080 7 C -0.080718 8 H 0.138115 9 C -0.151512 10 C -0.151501 11 H 0.107498 12 H 0.102894 13 H 0.107510 14 H 0.102893 15 C 0.322696 16 C -0.205188 17 C -0.205182 18 C 0.322715 19 O -0.264548 20 H 0.170634 21 H 0.170619 22 O -0.263280 23 O -0.263233 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057377 3 C -0.008903 5 C -0.008887 7 C 0.057397 9 C 0.058880 10 C 0.058902 15 C 0.322696 16 C -0.034554 17 C -0.034563 18 C 0.322715 19 O -0.264548 22 O -0.263280 23 O -0.263233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2731 Y= -0.0008 Z= -1.7783 Tot= 5.5649 N-N= 4.705572273756D+02 E-N=-8.432661950992D+02 KE=-4.715036160559D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.618 0.001 117.869 8.105 -0.006 51.677 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020477 0.000014455 -0.000036231 2 1 -0.000008585 0.000004933 0.000004209 3 6 -0.000002514 -0.000053937 0.000024893 4 1 0.000003214 0.000004679 -0.000009975 5 6 -0.000013384 0.000029879 0.000006154 6 1 0.000002309 -0.000007770 -0.000011559 7 6 -0.000003615 -0.000007628 0.000000330 8 1 -0.000001499 -0.000003849 0.000009353 9 6 -0.000006090 -0.000000961 0.000002753 10 6 -0.000001034 0.000016847 0.000000728 11 1 -0.000001639 -0.000005549 -0.000007763 12 1 0.000005494 0.000005270 0.000003405 13 1 -0.000005145 0.000000034 -0.000005938 14 1 -0.000003251 0.000000338 0.000004781 15 6 0.000003534 -0.000025032 -0.000010834 16 6 0.000026640 0.000031502 0.000031106 17 6 0.000013036 -0.000032298 -0.000008139 18 6 -0.000041859 -0.000027245 0.000024721 19 8 0.000008625 0.000028306 -0.000021861 20 1 -0.000015772 0.000002567 -0.000003610 21 1 -0.000010234 0.000012637 0.000001142 22 8 0.000008453 0.000016447 0.000006572 23 8 0.000022839 -0.000003622 -0.000004236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053937 RMS 0.000016345 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034648 RMS 0.000007056 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06893 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03487 0.03513 0.03670 0.03788 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06517 0.07151 0.07720 0.07986 0.08412 Eigenvalues --- 0.09240 0.11053 0.11085 0.11590 0.12000 Eigenvalues --- 0.13307 0.14381 0.16820 0.17316 0.25812 Eigenvalues --- 0.30815 0.31429 0.31613 0.32106 0.33625 Eigenvalues --- 0.34300 0.35234 0.35279 0.35700 0.36327 Eigenvalues --- 0.37293 0.38077 0.38877 0.39479 0.40226 Eigenvalues --- 0.40625 0.43480 0.50260 0.53250 0.60940 Eigenvalues --- 0.67505 1.17541 1.18481 Eigenvectors required to have negative eigenvalues: R11 R4 R20 D77 D75 1 -0.56835 -0.56835 0.14908 -0.13628 0.13623 R2 R8 R6 D30 D4 1 0.13101 0.13100 -0.12988 0.11395 -0.11394 RFO step: Lambda0=7.400553781D-11 Lambda=-9.26787156D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022116 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R2 2.63507 -0.00002 0.00000 -0.00008 -0.00008 2.63499 R3 2.81520 0.00001 0.00000 0.00004 0.00004 2.81524 R4 4.10156 -0.00001 0.00000 -0.00011 -0.00011 4.10145 R5 2.07772 0.00001 0.00000 0.00001 0.00001 2.07773 R6 2.63941 0.00002 0.00000 0.00008 0.00008 2.63950 R7 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R8 2.63502 0.00000 0.00000 -0.00004 -0.00004 2.63499 R9 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R10 2.81525 -0.00001 0.00000 -0.00001 -0.00001 2.81524 R11 4.10143 -0.00001 0.00000 0.00003 0.00003 4.10145 R12 2.87635 -0.00001 0.00000 -0.00004 -0.00004 2.87632 R13 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.12813 0.00001 0.00000 0.00002 0.00002 2.12815 R15 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R16 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R17 2.81227 -0.00001 0.00000 0.00000 0.00000 2.81227 R18 2.66375 0.00000 0.00000 0.00007 0.00007 2.66382 R19 2.30650 -0.00002 0.00000 -0.00002 -0.00002 2.30648 R20 2.66479 -0.00003 0.00000 -0.00007 -0.00007 2.66472 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.81220 0.00000 0.00000 0.00007 0.00007 2.81227 R23 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R24 2.66396 -0.00003 0.00000 -0.00014 -0.00014 2.66382 R25 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 A1 2.10271 0.00000 0.00000 0.00010 0.00010 2.10281 A2 2.02219 0.00000 0.00000 -0.00010 -0.00010 2.02209 A3 1.70268 0.00000 0.00000 -0.00005 -0.00005 1.70263 A4 2.08901 0.00001 0.00000 0.00006 0.00006 2.08907 A5 1.61853 0.00001 0.00000 -0.00001 -0.00001 1.61852 A6 1.74193 -0.00001 0.00000 -0.00010 -0.00010 1.74184 A7 2.10768 0.00001 0.00000 0.00012 0.00012 2.10780 A8 2.06158 -0.00001 0.00000 -0.00006 -0.00006 2.06152 A9 2.10138 0.00000 0.00000 -0.00009 -0.00009 2.10129 A10 2.10143 -0.00001 0.00000 -0.00015 -0.00015 2.10129 A11 2.06148 0.00000 0.00000 0.00004 0.00004 2.06152 A12 2.10770 0.00001 0.00000 0.00010 0.00010 2.10780 A13 2.10276 0.00000 0.00000 0.00006 0.00006 2.10281 A14 2.08902 0.00000 0.00000 0.00005 0.00005 2.08907 A15 1.61852 0.00000 0.00000 0.00001 0.00001 1.61852 A16 2.02219 -0.00001 0.00000 -0.00010 -0.00010 2.02209 A17 1.70260 0.00000 0.00000 0.00003 0.00003 1.70263 A18 1.74191 -0.00001 0.00000 -0.00007 -0.00007 1.74184 A19 1.98129 0.00000 0.00000 -0.00003 -0.00003 1.98125 A20 1.92419 0.00000 0.00000 -0.00004 -0.00004 1.92416 A21 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A22 1.92035 0.00000 0.00000 -0.00004 -0.00004 1.92031 A23 1.90507 0.00000 0.00000 0.00007 0.00007 1.90514 A24 1.85499 0.00000 0.00000 0.00004 0.00004 1.85503 A25 1.98122 0.00000 0.00000 0.00003 0.00003 1.98125 A26 1.92423 0.00000 0.00000 -0.00008 -0.00008 1.92416 A27 1.87293 0.00000 0.00000 0.00006 0.00006 1.87300 A28 1.92033 0.00000 0.00000 -0.00002 -0.00002 1.92031 A29 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A30 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A31 1.90332 0.00000 0.00000 -0.00002 -0.00002 1.90330 A32 2.35349 0.00001 0.00000 0.00008 0.00008 2.35357 A33 2.02637 0.00000 0.00000 -0.00006 -0.00006 2.02631 A34 1.73822 0.00000 0.00000 -0.00006 -0.00006 1.73816 A35 1.87507 0.00001 0.00000 0.00009 0.00009 1.87516 A36 1.56400 0.00000 0.00000 0.00022 0.00022 1.56423 A37 1.86724 0.00000 0.00000 0.00002 0.00002 1.86726 A38 2.10170 0.00000 0.00000 -0.00014 -0.00014 2.10155 A39 2.19881 0.00000 0.00000 -0.00003 -0.00003 2.19878 A40 1.87524 0.00000 0.00000 -0.00007 -0.00007 1.87516 A41 1.73802 -0.00001 0.00000 0.00014 0.00014 1.73816 A42 1.56425 0.00000 0.00000 -0.00002 -0.00002 1.56423 A43 1.86729 0.00000 0.00000 -0.00002 -0.00002 1.86726 A44 2.19860 0.00001 0.00000 0.00018 0.00018 2.19878 A45 2.10174 -0.00001 0.00000 -0.00018 -0.00018 2.10155 A46 1.90327 0.00000 0.00000 0.00003 0.00003 1.90330 A47 2.35374 -0.00002 0.00000 -0.00017 -0.00017 2.35357 A48 2.02617 0.00002 0.00000 0.00014 0.00014 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.02348 0.00000 0.00000 0.00006 0.00006 -0.02342 D2 2.94922 0.00000 0.00000 -0.00017 -0.00017 2.94904 D3 2.71084 0.00001 0.00000 0.00021 0.00021 2.71104 D4 -0.59966 0.00000 0.00000 -0.00002 -0.00002 -0.59968 D5 -1.77615 0.00000 0.00000 0.00010 0.00010 -1.77605 D6 1.19655 -0.00001 0.00000 -0.00013 -0.00013 1.19642 D7 -2.95670 0.00001 0.00000 0.00001 0.00001 -2.95669 D8 -0.79319 0.00000 0.00000 -0.00005 -0.00005 -0.79324 D9 1.21999 0.00000 0.00000 -0.00008 -0.00008 1.21990 D10 0.57402 0.00000 0.00000 -0.00017 -0.00017 0.57385 D11 2.73753 0.00000 0.00000 -0.00024 -0.00024 2.73730 D12 -1.53248 0.00000 0.00000 -0.00027 -0.00027 -1.53274 D13 -1.15168 0.00000 0.00000 -0.00012 -0.00012 -1.15180 D14 1.01183 0.00000 0.00000 -0.00019 -0.00019 1.01165 D15 3.02501 0.00000 0.00000 -0.00022 -0.00022 3.02479 D16 1.18840 -0.00001 0.00000 -0.00037 -0.00037 1.18804 D17 3.13133 -0.00001 0.00000 -0.00034 -0.00034 3.13099 D18 -0.92032 0.00000 0.00000 -0.00026 -0.00026 -0.92058 D19 -2.97883 0.00000 0.00000 -0.00027 -0.00027 -2.97911 D20 -1.03591 0.00000 0.00000 -0.00025 -0.00025 -1.03615 D21 1.19563 0.00000 0.00000 -0.00016 -0.00016 1.19547 D22 -0.87111 0.00000 0.00000 -0.00023 -0.00023 -0.87134 D23 1.07182 0.00000 0.00000 -0.00020 -0.00020 1.07162 D24 -2.97983 0.00000 0.00000 -0.00012 -0.00012 -2.97995 D25 -2.97341 0.00000 0.00000 0.00029 0.00029 -2.97312 D26 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D27 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D28 2.97311 0.00000 0.00000 0.00001 0.00001 2.97312 D29 -2.94888 0.00000 0.00000 -0.00017 -0.00017 -2.94904 D30 0.59987 0.00000 0.00000 -0.00019 -0.00019 0.59968 D31 -1.19630 0.00000 0.00000 -0.00011 -0.00011 -1.19642 D32 0.02368 0.00000 0.00000 -0.00026 -0.00026 0.02342 D33 -2.71076 -0.00001 0.00000 -0.00028 -0.00028 -2.71104 D34 1.77625 0.00000 0.00000 -0.00021 -0.00021 1.77605 D35 -0.57382 0.00000 0.00000 -0.00003 -0.00003 -0.57385 D36 -2.73738 0.00001 0.00000 0.00008 0.00008 -2.73730 D37 1.53270 0.00000 0.00000 0.00004 0.00004 1.53274 D38 2.95676 0.00000 0.00000 -0.00008 -0.00008 2.95669 D39 0.79321 0.00000 0.00000 0.00003 0.00003 0.79324 D40 -1.21990 0.00000 0.00000 -0.00001 -0.00001 -1.21990 D41 1.15185 0.00000 0.00000 -0.00005 -0.00005 1.15180 D42 -1.01170 0.00001 0.00000 0.00006 0.00006 -1.01165 D43 -3.02481 0.00000 0.00000 0.00002 0.00002 -3.02479 D44 1.03638 0.00000 0.00000 -0.00023 -0.00023 1.03615 D45 2.97933 0.00000 0.00000 -0.00022 -0.00022 2.97911 D46 -1.19507 -0.00001 0.00000 -0.00040 -0.00040 -1.19547 D47 -3.13083 0.00000 0.00000 -0.00016 -0.00016 -3.13099 D48 -1.18788 0.00000 0.00000 -0.00015 -0.00015 -1.18804 D49 0.92091 0.00000 0.00000 -0.00033 -0.00033 0.92058 D50 -1.07135 0.00000 0.00000 -0.00027 -0.00027 -1.07162 D51 0.87160 -0.00001 0.00000 -0.00026 -0.00026 0.87134 D52 2.98039 -0.00001 0.00000 -0.00044 -0.00044 2.97995 D53 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D54 -2.16583 0.00001 0.00000 0.00030 0.00030 -2.16554 D55 2.08806 0.00001 0.00000 0.00032 0.00032 2.08838 D56 2.16544 0.00000 0.00000 0.00010 0.00010 2.16554 D57 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D58 -2.02949 0.00000 0.00000 0.00022 0.00022 -2.02927 D59 -2.08855 0.00000 0.00000 0.00017 0.00017 -2.08838 D60 2.02901 0.00000 0.00000 0.00026 0.00026 2.02927 D61 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D62 1.93899 0.00001 0.00000 0.00025 0.00025 1.93924 D63 -0.01009 0.00000 0.00000 0.00017 0.00017 -0.00992 D64 -2.68203 0.00000 0.00000 0.00044 0.00044 -2.68159 D65 -1.20570 0.00001 0.00000 0.00043 0.00043 -1.20527 D66 3.12840 0.00000 0.00000 0.00035 0.00035 3.12875 D67 0.45646 0.00000 0.00000 0.00063 0.00063 0.45709 D68 0.01653 0.00000 0.00000 -0.00040 -0.00040 0.01613 D69 -3.12261 0.00000 0.00000 -0.00054 -0.00054 -3.12316 D70 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D71 -1.85320 0.00000 0.00000 0.00014 0.00014 -1.85306 D72 1.79190 0.00000 0.00000 0.00025 0.00025 1.79216 D73 1.85283 -0.00001 0.00000 0.00023 0.00023 1.85306 D74 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D75 -2.63820 0.00000 0.00000 0.00023 0.00023 -2.63797 D76 -1.79205 -0.00001 0.00000 -0.00010 -0.00010 -1.79216 D77 2.63819 0.00000 0.00000 -0.00022 -0.00022 2.63797 D78 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D79 -1.93891 0.00000 0.00000 -0.00033 -0.00033 -1.93924 D80 1.20576 0.00000 0.00000 -0.00048 -0.00048 1.20527 D81 0.01029 0.00000 0.00000 -0.00037 -0.00037 0.00992 D82 -3.12823 -0.00001 0.00000 -0.00052 -0.00052 -3.12875 D83 2.68193 0.00000 0.00000 -0.00035 -0.00035 2.68159 D84 -0.45659 0.00000 0.00000 -0.00050 -0.00050 -0.45709 D85 -0.01660 0.00000 0.00000 0.00047 0.00047 -0.01613 D86 3.12257 0.00001 0.00000 0.00059 0.00059 3.12316 Item Value Threshold Converged? Maximum Force 0.000035 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.001034 0.000060 NO RMS Displacement 0.000221 0.000040 NO Predicted change in Energy=-4.630236D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370822 -1.355441 0.134004 2 1 0 1.212086 -2.441267 0.030385 3 6 0 2.306712 -0.698109 -0.663685 4 1 0 2.915146 -1.254231 -1.391290 5 6 0 2.306574 0.698652 -0.663473 6 1 0 2.914898 1.255116 -1.390909 7 6 0 1.370553 1.355557 0.134416 8 1 0 1.211602 2.441383 0.031126 9 6 0 0.965877 0.760860 1.439010 10 6 0 0.966028 -0.761221 1.438779 11 1 0 -0.044927 1.145620 1.745036 12 1 0 1.692845 1.130363 2.215693 13 1 0 -0.044700 -1.146274 1.744688 14 1 0 1.693069 -1.130815 2.215350 15 6 0 -1.424931 -1.139981 -0.238527 16 6 0 -0.292006 -0.704975 -1.099899 17 6 0 -0.292146 0.705136 -1.099685 18 6 0 -1.425157 1.139656 -0.238181 19 8 0 -2.077176 -0.000304 0.274097 20 1 0 0.066221 -1.346722 -1.908330 21 1 0 0.065954 1.347199 -1.907922 22 8 0 -1.885655 -2.219039 0.097734 23 8 0 -1.886094 2.218522 0.098407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102249 0.000000 3 C 1.394376 2.172220 0.000000 4 H 2.172948 2.516074 1.099487 0.000000 5 C 2.393930 3.396827 1.396761 2.171135 0.000000 6 H 3.394781 4.310788 2.171135 2.509347 1.099487 7 C 2.710998 3.801553 2.393930 3.394781 1.394376 8 H 3.801553 4.882650 3.396827 4.310788 2.172220 9 C 2.519078 3.506916 2.889249 3.983823 2.494349 10 C 1.489763 2.206054 2.494349 3.471515 2.889249 11 H 3.294704 4.169636 3.838161 4.935368 3.395623 12 H 3.258274 4.214646 3.465683 4.493399 2.975338 13 H 2.154473 2.489047 3.395623 4.313549 3.838161 14 H 2.118089 2.592817 2.975338 3.810059 3.465683 15 C 2.828681 2.952883 3.781690 4.492014 4.181541 16 C 2.170396 2.560184 2.635084 3.266867 2.985508 17 C 2.921203 3.666009 2.985507 3.769731 2.635084 18 C 3.765837 4.455355 4.181541 5.089066 3.781689 19 O 3.707386 4.103284 4.537052 5.410095 4.537052 20 H 2.423466 2.503927 2.643793 2.896940 3.279086 21 H 3.629931 4.407167 3.279086 3.892588 2.643793 22 O 3.369237 3.106432 4.524261 5.118178 5.164024 23 O 4.835491 5.596157 5.164024 6.109920 4.524260 6 7 8 9 10 6 H 0.000000 7 C 2.172948 0.000000 8 H 2.516074 1.102249 0.000000 9 C 3.471515 1.489763 2.206054 0.000000 10 C 3.983823 2.519078 3.506916 1.522081 0.000000 11 H 4.313549 2.154473 2.489047 1.124018 2.179877 12 H 3.810059 2.118089 2.592817 1.126166 2.170241 13 H 4.935368 3.294704 4.169636 2.179877 1.124018 14 H 4.493399 3.258274 4.214646 2.170241 1.126166 15 C 5.089066 3.765837 4.455354 3.484722 2.945081 16 C 3.769732 2.921203 3.666009 3.190141 2.833849 17 C 3.266867 2.170396 2.560184 2.833849 3.190141 18 C 4.492014 2.828681 2.952883 2.945081 3.484723 19 O 5.410095 3.707385 4.103283 3.346127 3.346127 20 H 3.892589 3.629931 4.407167 4.056596 3.515054 21 H 2.896940 2.423466 2.503928 3.515055 4.056596 22 O 6.109920 4.835491 5.596157 4.337056 3.472136 23 O 5.118177 3.369237 3.106431 3.472137 4.337057 11 12 13 14 15 11 H 0.000000 12 H 1.800445 0.000000 13 H 2.291894 2.902410 0.000000 14 H 2.902410 2.261178 1.800445 0.000000 15 C 3.326094 4.571453 2.416240 3.967810 0.000000 16 C 3.402852 4.277996 2.889217 3.887510 1.488191 17 C 2.889217 3.887510 3.402852 4.277996 2.330075 18 C 2.416240 3.967810 3.326094 4.571453 2.279637 19 O 2.758050 4.388765 2.758050 4.388766 1.409634 20 H 4.423935 5.078329 3.660194 4.438241 2.248226 21 H 3.660195 4.438242 4.423935 5.078329 3.345995 22 O 4.174064 5.339467 2.693027 4.298348 1.220535 23 O 2.693028 4.298348 4.174065 5.339467 3.406719 16 17 18 19 20 16 C 0.000000 17 C 1.410111 0.000000 18 C 2.330075 1.488191 0.000000 19 O 2.360350 2.360350 1.409634 0.000000 20 H 1.092578 2.234380 3.345995 3.342151 0.000000 21 H 2.234380 1.092578 2.248226 3.342151 2.693920 22 O 2.503284 3.538910 3.406719 2.233958 2.931732 23 O 3.538910 2.503284 1.220535 2.233958 4.533154 21 22 23 21 H 0.000000 22 O 4.533154 0.000000 23 O 2.931732 4.437561 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 -1.370637 1.355519 0.133980 2 1 0 -1.211794 2.441329 0.030360 3 6 0 -2.306593 0.698279 -0.663710 4 1 0 -2.914972 1.254462 -1.391314 5 6 0 -2.306593 -0.698481 -0.663497 6 1 0 -2.914972 -1.254885 -1.390933 7 6 0 -1.370637 -1.355478 0.134391 8 1 0 -1.211793 -2.441320 0.031102 9 6 0 -0.965902 -0.760822 1.438986 10 6 0 -0.965902 0.761259 1.438755 11 1 0 0.044864 -1.145682 1.745011 12 1 0 -1.692906 -1.130253 2.215669 13 1 0 0.044864 1.146212 1.744663 14 1 0 -1.692907 1.130926 2.215325 15 6 0 1.425095 1.139782 -0.238551 16 6 0 0.292127 0.704889 -1.099923 17 6 0 0.292127 -0.705222 -1.099709 18 6 0 1.425095 -1.139854 -0.238205 19 8 0 2.077226 0.000042 0.274072 20 1 0 -0.066037 1.346671 -1.908355 21 1 0 -0.066037 -1.347250 -1.907946 22 8 0 1.885925 2.218795 0.097710 23 8 0 1.885925 -2.218766 0.098383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200797 0.8808633 0.6754181 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5604842757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\EXO TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000004 0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198513912E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000048 -0.000000006 0.000000007 2 1 0.000000001 -0.000000002 -0.000000001 3 6 0.000000018 0.000000047 -0.000000026 4 1 0.000000002 0.000000000 0.000000002 5 6 0.000000030 -0.000000047 -0.000000020 6 1 0.000000003 -0.000000001 0.000000001 7 6 -0.000000057 0.000000006 -0.000000003 8 1 0.000000002 0.000000000 0.000000000 9 6 0.000000007 0.000000002 0.000000004 10 6 0.000000008 0.000000000 0.000000003 11 1 0.000000002 0.000000000 0.000000002 12 1 0.000000000 0.000000000 0.000000001 13 1 0.000000003 0.000000002 0.000000004 14 1 0.000000001 -0.000000001 0.000000000 15 6 0.000000000 -0.000000005 -0.000000009 16 6 0.000000030 -0.000000046 0.000000022 17 6 0.000000046 0.000000045 0.000000028 18 6 0.000000008 0.000000022 0.000000000 19 8 -0.000000033 -0.000000010 -0.000000011 20 1 -0.000000007 -0.000000001 -0.000000004 21 1 -0.000000007 0.000000000 -0.000000005 22 8 0.000000000 -0.000000005 0.000000001 23 8 -0.000000010 0.000000002 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000057 RMS 0.000000018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000009 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06893 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03487 0.03513 0.03670 0.03788 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06517 0.07151 0.07720 0.07986 0.08412 Eigenvalues --- 0.09240 0.11053 0.11085 0.11590 0.12000 Eigenvalues --- 0.13307 0.14381 0.16820 0.17316 0.25812 Eigenvalues --- 0.30815 0.31429 0.31613 0.32106 0.33625 Eigenvalues --- 0.34300 0.35234 0.35279 0.35700 0.36327 Eigenvalues --- 0.37293 0.38077 0.38877 0.39479 0.40226 Eigenvalues --- 0.40625 0.43480 0.50260 0.53250 0.60940 Eigenvalues --- 0.67505 1.17541 1.18481 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D77 D75 1 -0.56836 -0.56834 0.14909 -0.13630 0.13627 R8 R2 R6 D4 D30 1 0.13100 0.13100 -0.12988 -0.11395 0.11393 RFO step: Lambda0=4.447830992D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R2 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R3 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R4 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R7 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R8 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R11 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R12 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R13 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R18 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R19 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R20 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R23 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R24 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A2 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A3 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A4 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A5 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A6 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A7 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A8 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A9 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A10 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A11 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A12 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A13 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A14 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A15 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A16 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A17 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A18 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A19 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A20 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A21 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A22 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A23 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A24 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A25 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A27 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A33 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A34 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A35 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A36 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A37 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A38 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A39 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A40 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A41 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A42 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A43 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A44 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A45 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A46 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A47 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A48 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D2 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D3 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D4 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D5 -1.77605 0.00000 0.00000 0.00000 0.00000 -1.77605 D6 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D7 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D8 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D9 1.21990 0.00000 0.00000 0.00000 0.00000 1.21990 D10 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D11 2.73730 0.00000 0.00000 0.00000 0.00000 2.73730 D12 -1.53274 0.00000 0.00000 0.00000 0.00000 -1.53274 D13 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D14 1.01165 0.00000 0.00000 0.00000 0.00000 1.01165 D15 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D16 1.18804 0.00000 0.00000 0.00000 0.00000 1.18804 D17 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D18 -0.92058 0.00000 0.00000 0.00000 0.00000 -0.92058 D19 -2.97911 0.00000 0.00000 0.00000 0.00000 -2.97911 D20 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D21 1.19547 0.00000 0.00000 0.00000 0.00000 1.19547 D22 -0.87134 0.00000 0.00000 0.00000 0.00000 -0.87134 D23 1.07162 0.00000 0.00000 0.00000 0.00000 1.07162 D24 -2.97995 0.00000 0.00000 0.00000 0.00000 -2.97995 D25 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D29 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D30 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D31 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D32 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D33 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D34 1.77605 0.00000 0.00000 0.00000 0.00000 1.77605 D35 -0.57385 0.00000 0.00000 0.00000 0.00000 -0.57385 D36 -2.73730 0.00000 0.00000 0.00000 0.00000 -2.73730 D37 1.53274 0.00000 0.00000 0.00000 0.00000 1.53274 D38 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D39 0.79324 0.00000 0.00000 0.00000 0.00000 0.79324 D40 -1.21990 0.00000 0.00000 0.00000 0.00000 -1.21990 D41 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D42 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D43 -3.02479 0.00000 0.00000 0.00000 0.00000 -3.02479 D44 1.03615 0.00000 0.00000 0.00000 0.00000 1.03615 D45 2.97911 0.00000 0.00000 0.00000 0.00000 2.97911 D46 -1.19547 0.00000 0.00000 0.00000 0.00000 -1.19547 D47 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D48 -1.18804 0.00000 0.00000 0.00000 0.00000 -1.18804 D49 0.92058 0.00000 0.00000 0.00000 0.00000 0.92058 D50 -1.07162 0.00000 0.00000 0.00000 0.00000 -1.07162 D51 0.87134 0.00000 0.00000 0.00000 0.00000 0.87134 D52 2.97995 0.00000 0.00000 0.00000 0.00000 2.97995 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D55 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 D56 2.16554 0.00000 0.00000 0.00000 0.00000 2.16554 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02927 D59 -2.08838 0.00000 0.00000 0.00000 0.00000 -2.08838 D60 2.02927 0.00000 0.00000 0.00000 0.00000 2.02927 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D63 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D64 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D65 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D66 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D67 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D68 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D69 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85306 0.00000 0.00000 0.00000 0.00000 -1.85306 D72 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 D73 1.85306 0.00000 0.00000 0.00000 0.00000 1.85306 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D76 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79216 D77 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D80 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D81 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D82 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D83 2.68159 0.00000 0.00000 0.00000 0.00000 2.68159 D84 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D85 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D86 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000001 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-2.200868D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4898 -DE/DX = 0.0 ! ! R4 R(1,16) 2.1704 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3968 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3944 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1022 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4898 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1704 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5221 -DE/DX = 0.0 ! ! R13 R(9,11) 1.124 -DE/DX = 0.0 ! ! R14 R(9,12) 1.1262 -DE/DX = 0.0 ! ! R15 R(10,13) 1.124 -DE/DX = 0.0 ! ! R16 R(10,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4823 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.8572 -DE/DX = 0.0 ! ! A3 A(2,1,16) 97.5538 -DE/DX = 0.0 ! ! A4 A(3,1,10) 119.6948 -DE/DX = 0.0 ! ! A5 A(3,1,16) 92.7345 -DE/DX = 0.0 ! ! A6 A(10,1,16) 99.7998 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.7678 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.1163 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3949 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.3949 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.1163 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7678 -DE/DX = 0.0 ! ! A13 A(5,7,8) 120.4823 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.6948 -DE/DX = 0.0 ! ! A15 A(5,7,17) 92.7345 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.8572 -DE/DX = 0.0 ! ! A17 A(8,7,17) 97.5538 -DE/DX = 0.0 ! ! A18 A(9,7,17) 99.7999 -DE/DX = 0.0 ! ! A19 A(7,9,10) 113.5175 -DE/DX = 0.0 ! ! A20 A(7,9,11) 110.246 -DE/DX = 0.0 ! ! A21 A(7,9,12) 107.3148 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.0255 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1564 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.2854 -DE/DX = 0.0 ! ! A25 A(1,10,9) 113.5175 -DE/DX = 0.0 ! ! A26 A(1,10,13) 110.246 -DE/DX = 0.0 ! ! A27 A(1,10,14) 107.3148 -DE/DX = 0.0 ! ! A28 A(9,10,13) 110.0255 -DE/DX = 0.0 ! ! A29 A(9,10,14) 109.1564 -DE/DX = 0.0 ! ! A30 A(13,10,14) 106.2854 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0508 -DE/DX = 0.0 ! ! A32 A(16,15,22) 134.8497 -DE/DX = 0.0 ! ! A33 A(19,15,22) 116.0992 -DE/DX = 0.0 ! ! A34 A(1,16,15) 99.5892 -DE/DX = 0.0 ! ! A35 A(1,16,17) 107.4389 -DE/DX = 0.0 ! ! A36 A(1,16,20) 89.6236 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9862 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.4101 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.9808 -DE/DX = 0.0 ! ! A40 A(7,17,16) 107.4389 -DE/DX = 0.0 ! ! A41 A(7,17,18) 99.5891 -DE/DX = 0.0 ! ! A42 A(7,17,21) 89.6236 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9862 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.9808 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.4102 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.0508 -DE/DX = 0.0 ! ! A47 A(17,18,23) 134.8497 -DE/DX = 0.0 ! ! A48 A(19,18,23) 116.0992 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9172 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.3419 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 168.9677 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 155.3313 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -34.3591 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) -101.7599 -DE/DX = 0.0 ! ! D6 D(16,1,3,5) 68.5497 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -169.4057 -DE/DX = 0.0 ! ! D8 D(2,1,10,13) -45.4493 -DE/DX = 0.0 ! ! D9 D(2,1,10,14) 69.8954 -DE/DX = 0.0 ! ! D10 D(3,1,10,9) 32.8791 -DE/DX = 0.0 ! ! D11 D(3,1,10,13) 156.8355 -DE/DX = 0.0 ! ! D12 D(3,1,10,14) -87.8198 -DE/DX = 0.0 ! ! D13 D(16,1,10,9) -65.9933 -DE/DX = 0.0 ! ! D14 D(16,1,10,13) 57.9631 -DE/DX = 0.0 ! ! D15 D(16,1,10,14) 173.3078 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) 68.0694 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 179.3924 -DE/DX = 0.0 ! ! D18 D(2,1,16,20) -52.7451 -DE/DX = 0.0 ! ! D19 D(3,1,16,15) -170.6902 -DE/DX = 0.0 ! ! D20 D(3,1,16,17) -59.3672 -DE/DX = 0.0 ! ! D21 D(3,1,16,20) 68.4953 -DE/DX = 0.0 ! ! D22 D(10,1,16,15) -49.9238 -DE/DX = 0.0 ! ! D23 D(10,1,16,17) 61.3992 -DE/DX = 0.0 ! ! D24 D(10,1,16,20) -170.7383 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -170.3472 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 170.3472 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -168.9677 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) 34.3591 -DE/DX = 0.0 ! ! D31 D(3,5,7,17) -68.5497 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 1.3419 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) -155.3313 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) 101.7599 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) -32.8791 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -156.8355 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 87.8198 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 169.4057 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 45.4493 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -69.8954 -DE/DX = 0.0 ! ! D41 D(17,7,9,10) 65.9933 -DE/DX = 0.0 ! ! D42 D(17,7,9,11) -57.9631 -DE/DX = 0.0 ! ! D43 D(17,7,9,12) -173.3078 -DE/DX = 0.0 ! ! D44 D(5,7,17,16) 59.3672 -DE/DX = 0.0 ! ! D45 D(5,7,17,18) 170.6902 -DE/DX = 0.0 ! ! D46 D(5,7,17,21) -68.4953 -DE/DX = 0.0 ! ! D47 D(8,7,17,16) -179.3924 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -68.0694 -DE/DX = 0.0 ! ! D49 D(8,7,17,21) 52.7451 -DE/DX = 0.0 ! ! D50 D(9,7,17,16) -61.3991 -DE/DX = 0.0 ! ! D51 D(9,7,17,18) 49.9239 -DE/DX = 0.0 ! ! D52 D(9,7,17,21) 170.7384 -DE/DX = 0.0 ! ! D53 D(7,9,10,1) 0.0 -DE/DX = 0.0 ! ! D54 D(7,9,10,13) -124.0762 -DE/DX = 0.0 ! ! D55 D(7,9,10,14) 119.6554 -DE/DX = 0.0 ! ! D56 D(11,9,10,1) 124.0762 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 0.0 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) -116.2684 -DE/DX = 0.0 ! ! D59 D(12,9,10,1) -119.6554 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) 116.2684 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) 0.0 -DE/DX = 0.0 ! ! D62 D(19,15,16,1) 111.1104 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -0.5686 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -153.6435 -DE/DX = 0.0 ! ! D65 D(22,15,16,1) -69.0569 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 179.2641 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 26.1891 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 0.9242 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -178.9436 -DE/DX = 0.0 ! ! D70 D(1,16,17,7) 0.0 -DE/DX = 0.0 ! ! D71 D(1,16,17,18) -106.1724 -DE/DX = 0.0 ! ! D72 D(1,16,17,21) 102.683 -DE/DX = 0.0 ! ! D73 D(15,16,17,7) 106.1724 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -151.1447 -DE/DX = 0.0 ! ! D76 D(20,16,17,7) -102.683 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 151.1447 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.0 -DE/DX = 0.0 ! ! D79 D(7,17,18,19) -111.1104 -DE/DX = 0.0 ! ! D80 D(7,17,18,23) 69.0569 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 0.5686 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -179.2641 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 153.6436 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -26.1891 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -0.9242 -DE/DX = 0.0 ! ! D86 D(23,18,19,15) 178.9436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370822 -1.355441 0.134004 2 1 0 1.212086 -2.441267 0.030385 3 6 0 2.306712 -0.698109 -0.663685 4 1 0 2.915146 -1.254231 -1.391290 5 6 0 2.306574 0.698652 -0.663473 6 1 0 2.914898 1.255116 -1.390909 7 6 0 1.370553 1.355557 0.134416 8 1 0 1.211602 2.441383 0.031126 9 6 0 0.965877 0.760860 1.439010 10 6 0 0.966028 -0.761221 1.438779 11 1 0 -0.044927 1.145620 1.745036 12 1 0 1.692845 1.130363 2.215693 13 1 0 -0.044700 -1.146274 1.744688 14 1 0 1.693069 -1.130815 2.215350 15 6 0 -1.424931 -1.139981 -0.238527 16 6 0 -0.292006 -0.704975 -1.099899 17 6 0 -0.292146 0.705136 -1.099685 18 6 0 -1.425157 1.139656 -0.238181 19 8 0 -2.077176 -0.000304 0.274097 20 1 0 0.066221 -1.346722 -1.908330 21 1 0 0.065954 1.347199 -1.907922 22 8 0 -1.885655 -2.219039 0.097734 23 8 0 -1.886094 2.218522 0.098407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102249 0.000000 3 C 1.394376 2.172220 0.000000 4 H 2.172948 2.516074 1.099487 0.000000 5 C 2.393930 3.396827 1.396761 2.171135 0.000000 6 H 3.394781 4.310788 2.171135 2.509347 1.099487 7 C 2.710998 3.801553 2.393930 3.394781 1.394376 8 H 3.801553 4.882650 3.396827 4.310788 2.172220 9 C 2.519078 3.506916 2.889249 3.983823 2.494349 10 C 1.489763 2.206054 2.494349 3.471515 2.889249 11 H 3.294704 4.169636 3.838161 4.935368 3.395623 12 H 3.258274 4.214646 3.465683 4.493399 2.975338 13 H 2.154473 2.489047 3.395623 4.313549 3.838161 14 H 2.118089 2.592817 2.975338 3.810059 3.465683 15 C 2.828681 2.952883 3.781690 4.492014 4.181541 16 C 2.170396 2.560184 2.635084 3.266867 2.985508 17 C 2.921203 3.666009 2.985507 3.769731 2.635084 18 C 3.765837 4.455355 4.181541 5.089066 3.781689 19 O 3.707386 4.103284 4.537052 5.410095 4.537052 20 H 2.423466 2.503927 2.643793 2.896940 3.279086 21 H 3.629931 4.407167 3.279086 3.892588 2.643793 22 O 3.369237 3.106432 4.524261 5.118178 5.164024 23 O 4.835491 5.596157 5.164024 6.109920 4.524260 6 7 8 9 10 6 H 0.000000 7 C 2.172948 0.000000 8 H 2.516074 1.102249 0.000000 9 C 3.471515 1.489763 2.206054 0.000000 10 C 3.983823 2.519078 3.506916 1.522081 0.000000 11 H 4.313549 2.154473 2.489047 1.124018 2.179877 12 H 3.810059 2.118089 2.592817 1.126166 2.170241 13 H 4.935368 3.294704 4.169636 2.179877 1.124018 14 H 4.493399 3.258274 4.214646 2.170241 1.126166 15 C 5.089066 3.765837 4.455354 3.484722 2.945081 16 C 3.769732 2.921203 3.666009 3.190141 2.833849 17 C 3.266867 2.170396 2.560184 2.833849 3.190141 18 C 4.492014 2.828681 2.952883 2.945081 3.484723 19 O 5.410095 3.707385 4.103283 3.346127 3.346127 20 H 3.892589 3.629931 4.407167 4.056596 3.515054 21 H 2.896940 2.423466 2.503928 3.515055 4.056596 22 O 6.109920 4.835491 5.596157 4.337056 3.472136 23 O 5.118177 3.369237 3.106431 3.472137 4.337057 11 12 13 14 15 11 H 0.000000 12 H 1.800445 0.000000 13 H 2.291894 2.902410 0.000000 14 H 2.902410 2.261178 1.800445 0.000000 15 C 3.326094 4.571453 2.416240 3.967810 0.000000 16 C 3.402852 4.277996 2.889217 3.887510 1.488191 17 C 2.889217 3.887510 3.402852 4.277996 2.330075 18 C 2.416240 3.967810 3.326094 4.571453 2.279637 19 O 2.758050 4.388765 2.758050 4.388766 1.409634 20 H 4.423935 5.078329 3.660194 4.438241 2.248226 21 H 3.660195 4.438242 4.423935 5.078329 3.345995 22 O 4.174064 5.339467 2.693027 4.298348 1.220535 23 O 2.693028 4.298348 4.174065 5.339467 3.406719 16 17 18 19 20 16 C 0.000000 17 C 1.410111 0.000000 18 C 2.330075 1.488191 0.000000 19 O 2.360350 2.360350 1.409634 0.000000 20 H 1.092578 2.234380 3.345995 3.342151 0.000000 21 H 2.234380 1.092578 2.248226 3.342151 2.693920 22 O 2.503284 3.538910 3.406719 2.233958 2.931732 23 O 3.538910 2.503284 1.220535 2.233958 4.533154 21 22 23 21 H 0.000000 22 O 4.533154 0.000000 23 O 2.931732 4.437561 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 -1.370637 1.355519 0.133980 2 1 0 -1.211794 2.441329 0.030360 3 6 0 -2.306593 0.698279 -0.663710 4 1 0 -2.914972 1.254462 -1.391314 5 6 0 -2.306593 -0.698481 -0.663497 6 1 0 -2.914972 -1.254885 -1.390933 7 6 0 -1.370637 -1.355478 0.134391 8 1 0 -1.211793 -2.441320 0.031102 9 6 0 -0.965902 -0.760822 1.438986 10 6 0 -0.965902 0.761259 1.438755 11 1 0 0.044864 -1.145682 1.745011 12 1 0 -1.692906 -1.130253 2.215669 13 1 0 0.044864 1.146212 1.744663 14 1 0 -1.692907 1.130926 2.215325 15 6 0 1.425095 1.139782 -0.238551 16 6 0 0.292127 0.704889 -1.099923 17 6 0 0.292127 -0.705222 -1.099709 18 6 0 1.425095 -1.139854 -0.238205 19 8 0 2.077226 0.000042 0.274072 20 1 0 -0.066037 1.346671 -1.908355 21 1 0 -0.066037 -1.347250 -1.907946 22 8 0 1.885925 2.218795 0.097710 23 8 0 1.885925 -2.218766 0.098383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200797 0.8808633 0.6754181 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080715 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148966 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859923 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148966 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080715 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151514 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892504 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892504 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677298 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205188 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205188 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677298 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264536 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829378 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829378 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263258 Mulliken charges: 1 1 C -0.080715 2 H 0.138113 3 C -0.148966 4 H 0.140077 5 C -0.148966 6 H 0.140077 7 C -0.080715 8 H 0.138113 9 C -0.151514 10 C -0.151514 11 H 0.107496 12 H 0.102900 13 H 0.107496 14 H 0.102900 15 C 0.322702 16 C -0.205188 17 C -0.205188 18 C 0.322702 19 O -0.264536 20 H 0.170622 21 H 0.170622 22 O -0.263258 23 O -0.263258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057398 3 C -0.008889 5 C -0.008889 7 C 0.057398 9 C 0.058882 10 C 0.058882 15 C 0.322702 16 C -0.034566 17 C -0.034566 18 C 0.322702 19 O -0.264536 22 O -0.263258 23 O -0.263258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= -0.0003 Z= -1.7790 Tot= 5.5639 N-N= 4.705604842757D+02 E-N=-8.432724375314D+02 KE=-4.715048368305D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RAM1|ZDO|C10H10O3|OC113|07-Mar-2016 |0||# opt=(calcfc,tight,ts,modredundant,noeigen) freq ram1 geom=connec tivity integral=grid=ultrafine||Title Card Required||0,1|C,1.370821613 ,-1.3554408795,0.1340039252|H,1.2120859623,-2.4412669181,0.0303847338| C,2.3067123631,-0.6981085046,-0.6636851661|H,2.9151464788,-1.254230728 2,-1.3912897144|C,2.3065739312,0.6986521885,-0.6634730527|H,2.91489777 96,1.2551159725,-1.3909086379|C,1.370552949,1.3555567354,0.1344156357| H,1.2116020181,2.4413827043,0.0311262247|C,0.9658767566,0.7608599457,1 .4390104621|C,0.9660276318,-0.7612206014,1.4387793265|H,-0.044927426,1 .1456199238,1.7450356135|H,1.6928448937,1.1303629589,2.215692945|H,-0. 0447002263,-1.1462739082,1.7446876102|H,1.6930690617,-1.1308153538,2.2 153495449|C,-1.4249314426,-1.1399805017,-0.2385265288|C,-0.292006325,- 0.704974885,-1.0998986865|C,-0.2921458874,0.7051358775,-1.0996848595|C ,-1.425157019,1.1396560293,-0.2381808567|O,-2.0771759092,-0.0003044527 ,0.2740966916|H,0.066220688,-1.3467216537,-1.9083302278|H,0.0659542211 ,1.3471987101,-1.9079216371|O,-1.8856550731,-2.2190393921,0.0977343446 |O,-1.8860940394,2.218521733,0.0984073098||Version=EM64W-G09RevD.01|St ate=1-A|HF=-0.0504199|RMSD=8.771e-009|RMSF=1.842e-008|Dipole=2.074114, 0.0003113,-0.6999003|PG=C01 [X(C10H10O3)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 16:49:57 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\EXO TS opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.370821613,-1.3554408795,0.1340039252 H,0,1.2120859623,-2.4412669181,0.0303847338 C,0,2.3067123631,-0.6981085046,-0.6636851661 H,0,2.9151464788,-1.2542307282,-1.3912897144 C,0,2.3065739312,0.6986521885,-0.6634730527 H,0,2.9148977796,1.2551159725,-1.3909086379 C,0,1.370552949,1.3555567354,0.1344156357 H,0,1.2116020181,2.4413827043,0.0311262247 C,0,0.9658767566,0.7608599457,1.4390104621 C,0,0.9660276318,-0.7612206014,1.4387793265 H,0,-0.044927426,1.1456199238,1.7450356135 H,0,1.6928448937,1.1303629589,2.215692945 H,0,-0.0447002263,-1.1462739082,1.7446876102 H,0,1.6930690617,-1.1308153538,2.2153495449 C,0,-1.4249314426,-1.1399805017,-0.2385265288 C,0,-0.292006325,-0.704974885,-1.0998986865 C,0,-0.2921458874,0.7051358775,-1.0996848595 C,0,-1.425157019,1.1396560293,-0.2381808567 O,0,-2.0771759092,-0.0003044527,0.2740966916 H,0,0.066220688,-1.3467216537,-1.9083302278 H,0,0.0659542211,1.3471987101,-1.9079216371 O,0,-1.8856550731,-2.2190393921,0.0977343446 O,0,-1.8860940394,2.218521733,0.0984073098 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4898 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3968 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1704 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5221 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.124 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.1262 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4823 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.8572 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 97.5538 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 119.6948 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 92.7345 calculate D2E/DX2 analytically ! ! A6 A(10,1,16) 99.7998 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.7678 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.1163 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.3949 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.3949 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.1163 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7678 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.4823 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.6948 calculate D2E/DX2 analytically ! ! A15 A(5,7,17) 92.7345 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.8572 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 97.5538 calculate D2E/DX2 analytically ! ! A18 A(9,7,17) 99.7999 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 113.5175 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 110.246 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 107.3148 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.0255 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1564 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.2854 calculate D2E/DX2 analytically ! ! A25 A(1,10,9) 113.5175 calculate D2E/DX2 analytically ! ! A26 A(1,10,13) 110.246 calculate D2E/DX2 analytically ! ! A27 A(1,10,14) 107.3148 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 110.0255 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 109.1564 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 106.2854 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.0508 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 134.8497 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 116.0992 calculate D2E/DX2 analytically ! ! A34 A(1,16,15) 99.5892 calculate D2E/DX2 analytically ! ! A35 A(1,16,17) 107.4389 calculate D2E/DX2 analytically ! ! A36 A(1,16,20) 89.6236 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.9862 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 120.4101 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 125.9808 calculate D2E/DX2 analytically ! ! A40 A(7,17,16) 107.4389 calculate D2E/DX2 analytically ! ! A41 A(7,17,18) 99.5891 calculate D2E/DX2 analytically ! ! A42 A(7,17,21) 89.6236 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.9862 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 125.9808 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 120.4102 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 109.0508 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 134.8497 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 116.0992 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 107.9172 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.3419 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 168.9677 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 155.3313 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -34.3591 calculate D2E/DX2 analytically ! ! D5 D(16,1,3,4) -101.7599 calculate D2E/DX2 analytically ! ! D6 D(16,1,3,5) 68.5497 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) -169.4057 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,13) -45.4493 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,14) 69.8954 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,9) 32.8791 calculate D2E/DX2 analytically ! ! D11 D(3,1,10,13) 156.8355 calculate D2E/DX2 analytically ! ! D12 D(3,1,10,14) -87.8198 calculate D2E/DX2 analytically ! ! D13 D(16,1,10,9) -65.9933 calculate D2E/DX2 analytically ! ! D14 D(16,1,10,13) 57.9631 calculate D2E/DX2 analytically ! ! D15 D(16,1,10,14) 173.3078 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,15) 68.0694 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) 179.3924 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,20) -52.7451 calculate D2E/DX2 analytically ! ! D19 D(3,1,16,15) -170.6902 calculate D2E/DX2 analytically ! ! D20 D(3,1,16,17) -59.3672 calculate D2E/DX2 analytically ! ! D21 D(3,1,16,20) 68.4953 calculate D2E/DX2 analytically ! ! D22 D(10,1,16,15) -49.9238 calculate D2E/DX2 analytically ! ! D23 D(10,1,16,17) 61.3992 calculate D2E/DX2 analytically ! ! D24 D(10,1,16,20) -170.7383 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -170.3472 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 170.3472 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -168.9677 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) 34.3591 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,17) -68.5497 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 1.3419 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) -155.3313 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,17) 101.7599 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) -32.8791 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -156.8355 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 87.8198 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 169.4057 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 45.4493 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -69.8954 calculate D2E/DX2 analytically ! ! D41 D(17,7,9,10) 65.9933 calculate D2E/DX2 analytically ! ! D42 D(17,7,9,11) -57.9631 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,12) -173.3078 calculate D2E/DX2 analytically ! ! D44 D(5,7,17,16) 59.3672 calculate D2E/DX2 analytically ! ! D45 D(5,7,17,18) 170.6902 calculate D2E/DX2 analytically ! ! D46 D(5,7,17,21) -68.4953 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,16) -179.3924 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -68.0694 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,21) 52.7451 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,16) -61.3991 calculate D2E/DX2 analytically ! ! D51 D(9,7,17,18) 49.9239 calculate D2E/DX2 analytically ! ! D52 D(9,7,17,21) 170.7384 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(7,9,10,13) -124.0762 calculate D2E/DX2 analytically ! ! D55 D(7,9,10,14) 119.6554 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,1) 124.0762 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) -116.2684 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,1) -119.6554 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) 116.2684 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,1) 111.1104 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) -0.5686 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -153.6435 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,1) -69.0569 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,17) 179.2641 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,20) 26.1891 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) 0.9242 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,18) -178.9436 calculate D2E/DX2 analytically ! ! D70 D(1,16,17,7) 0.0 calculate D2E/DX2 analytically ! ! D71 D(1,16,17,18) -106.1724 calculate D2E/DX2 analytically ! ! D72 D(1,16,17,21) 102.683 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,7) 106.1724 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -151.1447 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,7) -102.683 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 151.1447 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) 0.0 calculate D2E/DX2 analytically ! ! D79 D(7,17,18,19) -111.1104 calculate D2E/DX2 analytically ! ! D80 D(7,17,18,23) 69.0569 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 0.5686 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) -179.2641 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 153.6436 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,23) -26.1891 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) -0.9242 calculate D2E/DX2 analytically ! ! D86 D(23,18,19,15) 178.9436 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370822 -1.355441 0.134004 2 1 0 1.212086 -2.441267 0.030385 3 6 0 2.306712 -0.698109 -0.663685 4 1 0 2.915146 -1.254231 -1.391290 5 6 0 2.306574 0.698652 -0.663473 6 1 0 2.914898 1.255116 -1.390909 7 6 0 1.370553 1.355557 0.134416 8 1 0 1.211602 2.441383 0.031126 9 6 0 0.965877 0.760860 1.439010 10 6 0 0.966028 -0.761221 1.438779 11 1 0 -0.044927 1.145620 1.745036 12 1 0 1.692845 1.130363 2.215693 13 1 0 -0.044700 -1.146274 1.744688 14 1 0 1.693069 -1.130815 2.215350 15 6 0 -1.424931 -1.139981 -0.238527 16 6 0 -0.292006 -0.704975 -1.099899 17 6 0 -0.292146 0.705136 -1.099685 18 6 0 -1.425157 1.139656 -0.238181 19 8 0 -2.077176 -0.000304 0.274097 20 1 0 0.066221 -1.346722 -1.908330 21 1 0 0.065954 1.347199 -1.907922 22 8 0 -1.885655 -2.219039 0.097734 23 8 0 -1.886094 2.218522 0.098407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102249 0.000000 3 C 1.394376 2.172220 0.000000 4 H 2.172948 2.516074 1.099487 0.000000 5 C 2.393930 3.396827 1.396761 2.171135 0.000000 6 H 3.394781 4.310788 2.171135 2.509347 1.099487 7 C 2.710998 3.801553 2.393930 3.394781 1.394376 8 H 3.801553 4.882650 3.396827 4.310788 2.172220 9 C 2.519078 3.506916 2.889249 3.983823 2.494349 10 C 1.489763 2.206054 2.494349 3.471515 2.889249 11 H 3.294704 4.169636 3.838161 4.935368 3.395623 12 H 3.258274 4.214646 3.465683 4.493399 2.975338 13 H 2.154473 2.489047 3.395623 4.313549 3.838161 14 H 2.118089 2.592817 2.975338 3.810059 3.465683 15 C 2.828681 2.952883 3.781690 4.492014 4.181541 16 C 2.170396 2.560184 2.635084 3.266867 2.985508 17 C 2.921203 3.666009 2.985507 3.769731 2.635084 18 C 3.765837 4.455355 4.181541 5.089066 3.781689 19 O 3.707386 4.103284 4.537052 5.410095 4.537052 20 H 2.423466 2.503927 2.643793 2.896940 3.279086 21 H 3.629931 4.407167 3.279086 3.892588 2.643793 22 O 3.369237 3.106432 4.524261 5.118178 5.164024 23 O 4.835491 5.596157 5.164024 6.109920 4.524260 6 7 8 9 10 6 H 0.000000 7 C 2.172948 0.000000 8 H 2.516074 1.102249 0.000000 9 C 3.471515 1.489763 2.206054 0.000000 10 C 3.983823 2.519078 3.506916 1.522081 0.000000 11 H 4.313549 2.154473 2.489047 1.124018 2.179877 12 H 3.810059 2.118089 2.592817 1.126166 2.170241 13 H 4.935368 3.294704 4.169636 2.179877 1.124018 14 H 4.493399 3.258274 4.214646 2.170241 1.126166 15 C 5.089066 3.765837 4.455354 3.484722 2.945081 16 C 3.769732 2.921203 3.666009 3.190141 2.833849 17 C 3.266867 2.170396 2.560184 2.833849 3.190141 18 C 4.492014 2.828681 2.952883 2.945081 3.484723 19 O 5.410095 3.707385 4.103283 3.346127 3.346127 20 H 3.892589 3.629931 4.407167 4.056596 3.515054 21 H 2.896940 2.423466 2.503928 3.515055 4.056596 22 O 6.109920 4.835491 5.596157 4.337056 3.472136 23 O 5.118177 3.369237 3.106431 3.472137 4.337057 11 12 13 14 15 11 H 0.000000 12 H 1.800445 0.000000 13 H 2.291894 2.902410 0.000000 14 H 2.902410 2.261178 1.800445 0.000000 15 C 3.326094 4.571453 2.416240 3.967810 0.000000 16 C 3.402852 4.277996 2.889217 3.887510 1.488191 17 C 2.889217 3.887510 3.402852 4.277996 2.330075 18 C 2.416240 3.967810 3.326094 4.571453 2.279637 19 O 2.758050 4.388765 2.758050 4.388766 1.409634 20 H 4.423935 5.078329 3.660194 4.438241 2.248226 21 H 3.660195 4.438242 4.423935 5.078329 3.345995 22 O 4.174064 5.339467 2.693027 4.298348 1.220535 23 O 2.693028 4.298348 4.174065 5.339467 3.406719 16 17 18 19 20 16 C 0.000000 17 C 1.410111 0.000000 18 C 2.330075 1.488191 0.000000 19 O 2.360350 2.360350 1.409634 0.000000 20 H 1.092578 2.234380 3.345995 3.342151 0.000000 21 H 2.234380 1.092578 2.248226 3.342151 2.693920 22 O 2.503284 3.538910 3.406719 2.233958 2.931732 23 O 3.538910 2.503284 1.220535 2.233958 4.533154 21 22 23 21 H 0.000000 22 O 4.533154 0.000000 23 O 2.931732 4.437561 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 -1.370637 1.355519 0.133980 2 1 0 -1.211794 2.441329 0.030360 3 6 0 -2.306593 0.698279 -0.663710 4 1 0 -2.914972 1.254462 -1.391314 5 6 0 -2.306593 -0.698481 -0.663497 6 1 0 -2.914972 -1.254885 -1.390933 7 6 0 -1.370637 -1.355478 0.134391 8 1 0 -1.211793 -2.441320 0.031102 9 6 0 -0.965902 -0.760822 1.438986 10 6 0 -0.965902 0.761259 1.438755 11 1 0 0.044864 -1.145682 1.745011 12 1 0 -1.692906 -1.130253 2.215669 13 1 0 0.044864 1.146212 1.744663 14 1 0 -1.692907 1.130926 2.215325 15 6 0 1.425095 1.139782 -0.238551 16 6 0 0.292127 0.704889 -1.099923 17 6 0 0.292127 -0.705222 -1.099709 18 6 0 1.425095 -1.139854 -0.238205 19 8 0 2.077226 0.000042 0.274072 20 1 0 -0.066037 1.346671 -1.908355 21 1 0 -0.066037 -1.347250 -1.907946 22 8 0 1.885925 2.218795 0.097710 23 8 0 1.885925 -2.218766 0.098383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200797 0.8808633 0.6754181 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5604842757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\EXO TS opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198513925E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080715 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148966 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859923 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148966 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.080715 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151514 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892504 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897100 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892504 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677298 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205188 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205188 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677298 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264536 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829378 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829378 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263258 Mulliken charges: 1 1 C -0.080715 2 H 0.138113 3 C -0.148966 4 H 0.140077 5 C -0.148966 6 H 0.140077 7 C -0.080715 8 H 0.138113 9 C -0.151514 10 C -0.151514 11 H 0.107496 12 H 0.102900 13 H 0.107496 14 H 0.102900 15 C 0.322702 16 C -0.205188 17 C -0.205188 18 C 0.322702 19 O -0.264536 20 H 0.170622 21 H 0.170622 22 O -0.263258 23 O -0.263258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057398 3 C -0.008889 5 C -0.008889 7 C 0.057398 9 C 0.058882 10 C 0.058882 15 C 0.322702 16 C -0.034566 17 C -0.034566 18 C 0.322702 19 O -0.264536 22 O -0.263258 23 O -0.263258 APT charges: 1 1 C -0.119444 2 H 0.098365 3 C -0.157084 4 H 0.140653 5 C -0.157084 6 H 0.140653 7 C -0.119444 8 H 0.098365 9 C -0.063176 10 C -0.063176 11 H 0.057113 12 H 0.058142 13 H 0.057113 14 H 0.058142 15 C 1.154993 16 C -0.136068 17 C -0.136068 18 C 1.154993 19 O -0.819598 20 H 0.094450 21 H 0.094450 22 O -0.718154 23 O -0.718154 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021079 3 C -0.016432 5 C -0.016432 7 C -0.021079 9 C 0.052079 10 C 0.052079 15 C 1.154993 16 C -0.041618 17 C -0.041618 18 C 1.154993 19 O -0.819598 22 O -0.718154 23 O -0.718154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= -0.0003 Z= -1.7790 Tot= 5.5639 N-N= 4.705604842757D+02 E-N=-8.432724374962D+02 KE=-4.715048368325D+01 Exact polarizability: 112.808 0.001 122.737 7.072 -0.008 70.265 Approx polarizability: 87.612 0.001 117.866 8.110 -0.010 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1934 -1.4059 -1.3167 -0.0047 0.2259 1.0571 Low frequencies --- 2.1797 60.8550 123.8669 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3341098 16.5304509 8.9832179 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1934 60.8550 123.8668 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8965 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 2 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 5 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 6 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 7 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 8 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 9 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 10 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 11 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 12 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 13 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 14 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 6 -0.25 -0.12 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2146 167.4988 218.9231 Red. masses -- 8.3667 14.3972 4.4335 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1511 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 2 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 3 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 4 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 5 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 6 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 7 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 10 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 11 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 12 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 13 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 14 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 19 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 20 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 22 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 23 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 7 8 9 A A A Frequencies -- 234.7601 257.8344 359.4500 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3483 0.1318 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 2 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 3 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 4 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 5 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 6 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 7 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 8 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 10 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 11 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 12 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 13 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 14 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 15 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 18 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 19 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 20 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 21 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 22 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 23 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6281 446.5993 500.8202 Red. masses -- 11.0336 7.0441 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 2 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 3 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 4 1 -0.15 0.00 0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 5 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 6 1 -0.15 0.00 0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 7 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 8 1 0.12 0.03 -0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 9 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 10 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 11 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 12 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 13 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 14 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 15 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 16 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 17 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 18 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 19 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 20 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 21 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 22 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 23 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 554.9207 581.9276 601.5120 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4598 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 2 1 0.01 -0.01 -0.02 0.01 0.07 0.10 0.03 0.30 -0.06 3 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 4 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 5 6 -0.05 -0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 6 1 -0.15 0.00 0.08 0.19 0.03 0.21 -0.03 0.19 0.13 7 6 -0.01 0.00 -0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 8 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 9 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 10 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 11 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 12 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 13 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 14 1 0.05 0.05 0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 15 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 16 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 -0.04 -0.01 0.04 17 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 -0.04 0.01 0.04 18 6 0.23 0.13 0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 19 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 20 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 21 1 0.35 -0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 22 8 0.18 -0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 23 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.2425 698.0952 734.5365 Red. masses -- 6.7830 12.1762 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2672 0.8738 4.8198 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 2 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 3 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 4 1 0.07 0.06 -0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 5 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 6 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 7 6 0.02 0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 8 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 9 6 0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 10 6 0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 11 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 13 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 15 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 16 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 17 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 18 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 19 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 20 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 21 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 22 8 0.05 -0.05 -0.08 0.13 0.37 0.07 0.09 0.11 -0.02 23 8 0.05 0.05 -0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5546 802.3415 819.7736 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5754 72.0889 0.3781 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 2 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 3 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 4 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.04 5 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 6 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 7 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 8 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 9 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 10 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 11 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 12 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 13 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 14 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 15 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 18 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 21 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5844 891.9308 971.0806 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2851 13.6385 1.0185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 2 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 3 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 4 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 5 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 6 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 7 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 8 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 9 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 10 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 11 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 12 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 13 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 14 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 15 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 16 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 18 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 21 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7601 984.8494 996.8593 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7323 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 2 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 3 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 4 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 5 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 6 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 7 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 8 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 9 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 10 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 11 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 12 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 13 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 14 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 15 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 18 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 21 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1427 1063.8560 1068.9950 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0560 1.9137 19.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 2 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 3 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 4 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 5 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 6 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 7 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 8 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 9 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 10 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 11 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 12 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 13 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 14 1 0.21 0.04 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 15 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 16 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 17 6 0.00 0.00 0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 18 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 19 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 20 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 21 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 22 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9803 1099.5858 1101.8409 Red. masses -- 1.1732 5.1426 1.6995 Frc consts -- 0.8303 3.6634 1.2156 IR Inten -- 3.2123 2.8594 9.3833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 2 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 4 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 5 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 6 1 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 7 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 8 1 0.13 0.01 0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 9 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 10 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 11 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 0.07 0.26 0.12 12 1 0.01 0.11 0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 13 1 -0.02 0.03 -0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 14 1 0.01 -0.11 0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 15 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 16 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 17 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.04 0.02 -0.01 18 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 19 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 20 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 21 1 0.32 -0.56 0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 22 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 23 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6180 1167.5002 1182.3578 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3472 3.2308 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 2 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.38 3 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 4 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 5 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 6 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 7 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 8 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 9 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 10 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 11 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 12 1 0.09 0.39 0.29 0.01 0.51 0.17 0.05 0.10 0.12 13 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 14 1 0.09 -0.38 0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 20 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 21 1 -0.09 0.03 0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6997 1203.0922 1208.2666 Red. masses -- 1.4778 1.5013 2.0267 Frc consts -- 1.2511 1.2803 1.7433 IR Inten -- 92.0918 0.8586 162.6557 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 2 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 3 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 4 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 5 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 6 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 7 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 8 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.25 -0.01 0.42 9 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 10 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 11 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 12 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 13 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 14 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 15 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 16 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 17 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 18 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 19 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 21 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7586 1303.9939 1335.8898 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 2 1 -0.12 0.01 -0.23 0.03 0.00 0.00 0.20 0.02 0.31 3 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 4 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 0.18 0.39 0.14 5 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 6 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 7 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 8 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 9 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 10 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 11 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 12 1 0.07 0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 13 1 0.06 -0.40 0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 14 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 15 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 16 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 17 6 0.01 -0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.05 0.00 0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 21 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5397 1401.5410 1409.4236 Red. masses -- 8.1498 1.1166 3.5019 Frc consts -- 9.2979 1.2923 4.0986 IR Inten -- 220.4130 5.3842 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 2 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 3 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 4 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 5 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 6 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 7 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 8 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 9 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 10 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 11 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 12 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 13 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 14 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 15 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 21 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1974 1442.3963 1470.7317 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2347 2.8755 95.6576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 -0.07 0.08 0.02 0.06 0.18 2 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 3 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 4 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 5 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 6 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 7 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 8 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 9 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 10 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 11 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 12 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 13 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 14 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 21 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1335 1665.6960 1691.7640 Red. masses -- 4.5785 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9071 14.3371 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 0.26 0.13 0.31 2 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 3 6 -0.09 0.23 -0.08 0.14 0.44 0.12 -0.25 -0.19 -0.23 4 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 5 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 0.25 -0.19 0.23 6 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 7 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 -0.26 0.13 -0.31 8 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 9 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 0.01 0.08 10 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 11 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 -0.01 0.05 0.15 12 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 13 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 14 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 0.00 -0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 21 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6477 2176.0252 2980.7305 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3483 202.3303 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 11 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 12 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 0.18 -0.38 13 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 0.38 15 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4054 3071.9412 3073.1781 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0989 11.7113 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 10 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 11 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 0.49 -0.18 0.13 12 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 -0.31 -0.14 0.31 13 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 -0.49 -0.18 -0.13 14 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.31 -0.14 -0.31 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2083 3166.3757 3186.6602 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6935 4.6756 32.5312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 2 1 0.10 0.69 -0.07 0.10 0.68 -0.07 -0.02 -0.11 0.01 3 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 4 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 5 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 6 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 7 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 8 1 -0.10 0.69 0.07 0.10 -0.68 -0.07 0.02 -0.11 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8604 3224.5033 3230.5993 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2446 46.3274 82.8253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 21 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.199462048.832302672.03577 X 1.00000 0.00000 0.00250 Y 0.00000 1.00000 0.00015 Z -0.00250 -0.00015 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.6 (Joules/Mol) 116.27787 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.15 1922.05 2002.11 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.56 2434.07 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165089D-68 -68.782283 -158.377059 Total V=0 0.281766D+17 16.449888 37.877267 Vib (Bot) 0.173527D-82 -82.760633 -190.563399 Vib (Bot) 1 0.339302D+01 0.530586 1.221720 Vib (Bot) 2 0.164832D+01 0.217040 0.499754 Vib (Bot) 3 0.146090D+01 0.164621 0.379053 Vib (Bot) 4 0.120412D+01 0.080671 0.185752 Vib (Bot) 5 0.903938D+00 -0.043861 -0.100995 Vib (Bot) 6 0.837215D+00 -0.077163 -0.177675 Vib (Bot) 7 0.754119D+00 -0.122560 -0.282205 Vib (Bot) 8 0.510106D+00 -0.292339 -0.673136 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777857 Vib (Bot) 10 0.385042D+00 -0.414491 -0.954402 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114958 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341888 Vib (Bot) 14 0.247855D+00 -0.605803 -1.394913 Vib (V=0) 0.296168D+03 2.471538 5.690927 Vib (V=0) 1 0.392966D+01 0.594355 1.368554 Vib (V=0) 2 0.222248D+01 0.346838 0.798625 Vib (V=0) 3 0.204410D+01 0.310501 0.714955 Vib (V=0) 4 0.180381D+01 0.256190 0.589900 Vib (V=0) 5 0.153301D+01 0.185544 0.427231 Vib (V=0) 6 0.147516D+01 0.168838 0.388764 Vib (V=0) 7 0.140482D+01 0.147620 0.339908 Vib (V=0) 8 0.121429D+01 0.084322 0.194159 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000036 -0.000000006 0.000000007 2 1 0.000000001 -0.000000002 -0.000000001 3 6 0.000000014 0.000000034 -0.000000021 4 1 0.000000001 0.000000000 0.000000002 5 6 0.000000023 -0.000000035 -0.000000016 6 1 0.000000002 0.000000000 0.000000000 7 6 -0.000000043 0.000000005 -0.000000001 8 1 0.000000002 0.000000000 0.000000000 9 6 0.000000006 0.000000001 0.000000003 10 6 0.000000007 0.000000000 0.000000002 11 1 0.000000002 0.000000000 0.000000002 12 1 0.000000000 0.000000000 0.000000001 13 1 0.000000003 0.000000002 0.000000004 14 1 0.000000001 -0.000000001 0.000000000 15 6 -0.000000001 -0.000000004 -0.000000009 16 6 0.000000024 -0.000000037 0.000000017 17 6 0.000000038 0.000000036 0.000000021 18 6 0.000000006 0.000000021 0.000000000 19 8 -0.000000031 -0.000000011 -0.000000008 20 1 -0.000000005 -0.000000001 -0.000000003 21 1 -0.000000005 0.000000001 -0.000000004 22 8 0.000000000 -0.000000005 0.000000002 23 8 -0.000000009 0.000000002 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000043 RMS 0.000000015 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000037 RMS 0.000000007 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06892 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12008 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38878 0.39481 0.40226 Eigenvalues --- 0.40625 0.43481 0.50259 0.53255 0.60944 Eigenvalues --- 0.67506 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D77 D75 1 -0.56834 -0.56834 0.14907 -0.13628 0.13628 R2 R8 R6 D30 D4 1 0.13099 0.13099 -0.12990 0.11395 -0.11395 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R2 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R3 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R4 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R7 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R8 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R11 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R12 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R13 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R18 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R19 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R20 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R23 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R24 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A2 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A3 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A4 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A5 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A6 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A7 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A8 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A9 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A10 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A11 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A12 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A13 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A14 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A15 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A16 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A17 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A18 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A19 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A20 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A21 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A22 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A23 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A24 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A25 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A27 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A31 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A32 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A33 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A34 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A35 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A36 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A37 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A38 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A39 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A40 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A41 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A42 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A43 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A44 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A45 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A46 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A47 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A48 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D2 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D3 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D4 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D5 -1.77605 0.00000 0.00000 0.00000 0.00000 -1.77605 D6 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D7 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D8 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D9 1.21990 0.00000 0.00000 0.00000 0.00000 1.21990 D10 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D11 2.73730 0.00000 0.00000 0.00000 0.00000 2.73730 D12 -1.53274 0.00000 0.00000 0.00000 0.00000 -1.53274 D13 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D14 1.01165 0.00000 0.00000 0.00000 0.00000 1.01165 D15 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D16 1.18804 0.00000 0.00000 0.00000 0.00000 1.18804 D17 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D18 -0.92058 0.00000 0.00000 0.00000 0.00000 -0.92058 D19 -2.97911 0.00000 0.00000 0.00000 0.00000 -2.97911 D20 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D21 1.19547 0.00000 0.00000 0.00000 0.00000 1.19547 D22 -0.87134 0.00000 0.00000 0.00000 0.00000 -0.87134 D23 1.07162 0.00000 0.00000 0.00000 0.00000 1.07162 D24 -2.97995 0.00000 0.00000 0.00000 0.00000 -2.97995 D25 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D29 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D30 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D31 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D32 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D33 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D34 1.77605 0.00000 0.00000 0.00000 0.00000 1.77605 D35 -0.57385 0.00000 0.00000 0.00000 0.00000 -0.57385 D36 -2.73730 0.00000 0.00000 0.00000 0.00000 -2.73730 D37 1.53274 0.00000 0.00000 0.00000 0.00000 1.53274 D38 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D39 0.79324 0.00000 0.00000 0.00000 0.00000 0.79324 D40 -1.21990 0.00000 0.00000 0.00000 0.00000 -1.21990 D41 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D42 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D43 -3.02479 0.00000 0.00000 0.00000 0.00000 -3.02479 D44 1.03615 0.00000 0.00000 0.00000 0.00000 1.03615 D45 2.97911 0.00000 0.00000 0.00000 0.00000 2.97911 D46 -1.19547 0.00000 0.00000 0.00000 0.00000 -1.19547 D47 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D48 -1.18804 0.00000 0.00000 0.00000 0.00000 -1.18804 D49 0.92058 0.00000 0.00000 0.00000 0.00000 0.92058 D50 -1.07162 0.00000 0.00000 0.00000 0.00000 -1.07162 D51 0.87134 0.00000 0.00000 0.00000 0.00000 0.87134 D52 2.97995 0.00000 0.00000 0.00000 0.00000 2.97995 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D55 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 D56 2.16554 0.00000 0.00000 0.00000 0.00000 2.16554 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02927 D59 -2.08838 0.00000 0.00000 0.00000 0.00000 -2.08838 D60 2.02927 0.00000 0.00000 0.00000 0.00000 2.02927 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D63 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D64 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D65 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D66 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D67 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D68 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D69 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85306 0.00000 0.00000 0.00000 0.00000 -1.85306 D72 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 D73 1.85306 0.00000 0.00000 0.00000 0.00000 1.85306 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D76 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79216 D77 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D80 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D81 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D82 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D83 2.68159 0.00000 0.00000 0.00000 0.00000 2.68159 D84 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D85 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D86 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000001 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-2.273567D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4898 -DE/DX = 0.0 ! ! R4 R(1,16) 2.1704 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3968 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3944 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1022 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4898 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1704 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5221 -DE/DX = 0.0 ! ! R13 R(9,11) 1.124 -DE/DX = 0.0 ! ! R14 R(9,12) 1.1262 -DE/DX = 0.0 ! ! R15 R(10,13) 1.124 -DE/DX = 0.0 ! ! R16 R(10,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4823 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.8572 -DE/DX = 0.0 ! ! A3 A(2,1,16) 97.5538 -DE/DX = 0.0 ! ! A4 A(3,1,10) 119.6948 -DE/DX = 0.0 ! ! A5 A(3,1,16) 92.7345 -DE/DX = 0.0 ! ! A6 A(10,1,16) 99.7998 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.7678 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.1163 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3949 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.3949 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.1163 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7678 -DE/DX = 0.0 ! ! A13 A(5,7,8) 120.4823 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.6948 -DE/DX = 0.0 ! ! A15 A(5,7,17) 92.7345 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.8572 -DE/DX = 0.0 ! ! A17 A(8,7,17) 97.5538 -DE/DX = 0.0 ! ! A18 A(9,7,17) 99.7999 -DE/DX = 0.0 ! ! A19 A(7,9,10) 113.5175 -DE/DX = 0.0 ! ! A20 A(7,9,11) 110.246 -DE/DX = 0.0 ! ! A21 A(7,9,12) 107.3148 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.0255 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1564 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.2854 -DE/DX = 0.0 ! ! A25 A(1,10,9) 113.5175 -DE/DX = 0.0 ! ! A26 A(1,10,13) 110.246 -DE/DX = 0.0 ! ! A27 A(1,10,14) 107.3148 -DE/DX = 0.0 ! ! A28 A(9,10,13) 110.0255 -DE/DX = 0.0 ! ! A29 A(9,10,14) 109.1564 -DE/DX = 0.0 ! ! A30 A(13,10,14) 106.2854 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0508 -DE/DX = 0.0 ! ! A32 A(16,15,22) 134.8497 -DE/DX = 0.0 ! ! A33 A(19,15,22) 116.0992 -DE/DX = 0.0 ! ! A34 A(1,16,15) 99.5892 -DE/DX = 0.0 ! ! A35 A(1,16,17) 107.4389 -DE/DX = 0.0 ! ! A36 A(1,16,20) 89.6236 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9862 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.4101 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.9808 -DE/DX = 0.0 ! ! A40 A(7,17,16) 107.4389 -DE/DX = 0.0 ! ! A41 A(7,17,18) 99.5891 -DE/DX = 0.0 ! ! A42 A(7,17,21) 89.6236 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9862 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.9808 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.4102 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.0508 -DE/DX = 0.0 ! ! A47 A(17,18,23) 134.8497 -DE/DX = 0.0 ! ! A48 A(19,18,23) 116.0992 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9172 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.3419 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 168.9677 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 155.3313 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -34.3591 -DE/DX = 0.0 ! ! D5 D(16,1,3,4) -101.7599 -DE/DX = 0.0 ! ! D6 D(16,1,3,5) 68.5497 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) -169.4057 -DE/DX = 0.0 ! ! D8 D(2,1,10,13) -45.4493 -DE/DX = 0.0 ! ! D9 D(2,1,10,14) 69.8954 -DE/DX = 0.0 ! ! D10 D(3,1,10,9) 32.8791 -DE/DX = 0.0 ! ! D11 D(3,1,10,13) 156.8355 -DE/DX = 0.0 ! ! D12 D(3,1,10,14) -87.8198 -DE/DX = 0.0 ! ! D13 D(16,1,10,9) -65.9933 -DE/DX = 0.0 ! ! D14 D(16,1,10,13) 57.9631 -DE/DX = 0.0 ! ! D15 D(16,1,10,14) 173.3078 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) 68.0694 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 179.3924 -DE/DX = 0.0 ! ! D18 D(2,1,16,20) -52.7451 -DE/DX = 0.0 ! ! D19 D(3,1,16,15) -170.6902 -DE/DX = 0.0 ! ! D20 D(3,1,16,17) -59.3672 -DE/DX = 0.0 ! ! D21 D(3,1,16,20) 68.4953 -DE/DX = 0.0 ! ! D22 D(10,1,16,15) -49.9238 -DE/DX = 0.0 ! ! D23 D(10,1,16,17) 61.3992 -DE/DX = 0.0 ! ! D24 D(10,1,16,20) -170.7383 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -170.3472 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 170.3472 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -168.9677 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) 34.3591 -DE/DX = 0.0 ! ! D31 D(3,5,7,17) -68.5497 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 1.3419 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) -155.3313 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) 101.7599 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) -32.8791 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -156.8355 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 87.8198 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) 169.4057 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 45.4493 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -69.8954 -DE/DX = 0.0 ! ! D41 D(17,7,9,10) 65.9933 -DE/DX = 0.0 ! ! D42 D(17,7,9,11) -57.9631 -DE/DX = 0.0 ! ! D43 D(17,7,9,12) -173.3078 -DE/DX = 0.0 ! ! D44 D(5,7,17,16) 59.3672 -DE/DX = 0.0 ! ! D45 D(5,7,17,18) 170.6902 -DE/DX = 0.0 ! ! D46 D(5,7,17,21) -68.4953 -DE/DX = 0.0 ! ! D47 D(8,7,17,16) -179.3924 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -68.0694 -DE/DX = 0.0 ! ! D49 D(8,7,17,21) 52.7451 -DE/DX = 0.0 ! ! D50 D(9,7,17,16) -61.3991 -DE/DX = 0.0 ! ! D51 D(9,7,17,18) 49.9239 -DE/DX = 0.0 ! ! D52 D(9,7,17,21) 170.7384 -DE/DX = 0.0 ! ! D53 D(7,9,10,1) 0.0 -DE/DX = 0.0 ! ! D54 D(7,9,10,13) -124.0762 -DE/DX = 0.0 ! ! D55 D(7,9,10,14) 119.6554 -DE/DX = 0.0 ! ! D56 D(11,9,10,1) 124.0762 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 0.0 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) -116.2684 -DE/DX = 0.0 ! ! D59 D(12,9,10,1) -119.6554 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) 116.2684 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) 0.0 -DE/DX = 0.0 ! ! D62 D(19,15,16,1) 111.1104 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -0.5686 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -153.6435 -DE/DX = 0.0 ! ! D65 D(22,15,16,1) -69.0569 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 179.2641 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 26.1891 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 0.9242 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -178.9436 -DE/DX = 0.0 ! ! D70 D(1,16,17,7) 0.0 -DE/DX = 0.0 ! ! D71 D(1,16,17,18) -106.1724 -DE/DX = 0.0 ! ! D72 D(1,16,17,21) 102.683 -DE/DX = 0.0 ! ! D73 D(15,16,17,7) 106.1724 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -151.1447 -DE/DX = 0.0 ! ! D76 D(20,16,17,7) -102.683 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 151.1447 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.0 -DE/DX = 0.0 ! ! D79 D(7,17,18,19) -111.1104 -DE/DX = 0.0 ! ! D80 D(7,17,18,23) 69.0569 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 0.5686 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -179.2641 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 153.6436 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -26.1891 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -0.9242 -DE/DX = 0.0 ! ! D86 D(23,18,19,15) 178.9436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RAM1|ZDO|C10H10O3|OC113|07-Mar-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,1.370821613,-1.3554408795,0.1340039252|H,1.21 20859623,-2.4412669181,0.0303847338|C,2.3067123631,-0.6981085046,-0.66 36851661|H,2.9151464788,-1.2542307282,-1.3912897144|C,2.3065739312,0.6 986521885,-0.6634730527|H,2.9148977796,1.2551159725,-1.3909086379|C,1. 370552949,1.3555567354,0.1344156357|H,1.2116020181,2.4413827043,0.0311 262247|C,0.9658767566,0.7608599457,1.4390104621|C,0.9660276318,-0.7612 206014,1.4387793265|H,-0.044927426,1.1456199238,1.7450356135|H,1.69284 48937,1.1303629589,2.215692945|H,-0.0447002263,-1.1462739082,1.7446876 102|H,1.6930690617,-1.1308153538,2.2153495449|C,-1.4249314426,-1.13998 05017,-0.2385265288|C,-0.292006325,-0.704974885,-1.0998986865|C,-0.292 1458874,0.7051358775,-1.0996848595|C,-1.425157019,1.1396560293,-0.2381 808567|O,-2.0771759092,-0.0003044527,0.2740966916|H,0.066220688,-1.346 7216537,-1.9083302278|H,0.0659542211,1.3471987101,-1.9079216371|O,-1.8 856550731,-2.2190393921,0.0977343446|O,-1.8860940394,2.218521733,0.098 4073098||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504199|RMSD=1.673e- 009|RMSF=1.452e-008|ZeroPoint=0.1853006|Thermal=0.1953013|Dipole=2.074 1139,0.0003113,-0.6999003|DipoleDeriv=-0.5232171,0.0917518,-0.230157,- 0.0721312,-0.0286205,-0.0353046,0.149414,-0.1790617,0.1935055,0.066806 9,0.0282083,0.016287,-0.0320221,0.1960357,-0.0245038,0.0139851,0.00878 75,0.0322515,0.0368782,0.0885885,0.0368799,0.4655382,-0.1856161,0.2488 431,-0.263091,0.181319,-0.3225149,0.1904597,-0.0589154,0.0029069,-0.07 12508,0.0912019,0.0393303,-0.0094421,0.034236,0.1402963,0.0369881,-0.0 885556,0.0369022,-0.4654142,-0.1855953,-0.2487941,-0.2631965,-0.181329 6,-0.3226455,0.1904339,0.0589342,0.0029326,0.0712733,0.09125,-0.039344 7,-0.0094137,-0.0342529,0.1402739,-0.5232134,-0.0917801,-0.2301918,0.0 719878,-0.0286896,0.0351915,0.1494004,0.1790238,0.1935707,0.0668061,-0 .0282388,0.0162736,0.0319922,0.1960317,0.0245567,0.0139966,-0.008735,0 .0322563,-0.0168833,-0.0124302,0.0014726,0.0296668,-0.0855734,-0.03270 66,0.0377725,-0.0647429,-0.08707,-0.0168799,0.0124434,0.0014699,-0.029 6646,-0.0856064,0.0327074,0.0377507,0.0647509,-0.0870403,0.0690213,-0. 0152355,-0.0131538,-0.0150609,0.0423489,0.0205921,-0.0210389,0.0248216 ,0.0599685,0.056931,0.0161851,0.0285544,0.0127203,0.0611141,0.0413739, 0.0237121,0.0022116,0.0563806,0.0690153,0.0152447,-0.0131451,0.0150726 ,0.0423687,-0.0206001,-0.0210294,-0.0248311,0.0599546,0.0569367,-0.016 1945,0.0285577,-0.0127283,0.0611216,-0.0413668,0.0237087,-0.0022055,0. 0563674,1.1393849,0.0917422,-0.1144408,0.3828752,1.9136667,0.0832733,- 0.6594798,-0.0793939,0.4119285,-0.1041592,-0.2574564,0.1559613,-0.6607 395,-0.2226194,-0.2716128,0.3500807,0.0165055,-0.0814248,-0.1043411,0. 2574328,0.1559857,0.6606568,-0.2225147,0.271601,0.3502846,-0.0164788,- 0.0813473,1.1394789,-0.0918606,-0.114452,-0.3828284,1.9135734,-0.08283 99,-0.6596118,0.0797187,0.4119274,-0.5834141,0.0000616,0.1773951,0.000 0503,-1.4777749,-0.0001464,0.2521571,-0.0001384,-0.3976035,-0.0092359, -0.0099687,-0.0540975,-0.0000357,0.1336495,0.0946842,0.0026933,0.09564 23,0.158936,-0.0092378,0.0099567,-0.0540758,0.0000066,0.1337092,-0.094 7026,0.0027122,-0.0956495,0.1588783,-0.6141797,-0.3184756,0.081058,-0. 3915875,-1.1768637,0.015991,0.2492786,0.2244776,-0.3634195,-0.6143202, 0.3185621,0.0811579,0.3916232,-1.17665,-0.016222,0.2494418,-0.2246749, -0.3634926|Polar=112.8079321,0.0000894,122.7369393,-7.0718511,0.007286 4,70.2653447|HyperPolar=-615.4425063,-0.0238517,54.8074649,0.0173816,- 315.9399526,-0.0061779,-2.3595771,-109.4800207,0.0060306,-116.0802104| PG=C01 [X(C10H10O3)]|NImag=1||0.28126946,0.16488486,0.68290864,-0.2810 7639,-0.00528029,0.57121772,-0.03872465,-0.03664925,-0.00043831,0.0433 3030,-0.04268313,-0.30304394,-0.02568218,0.04852013,0.34664929,-0.0007 5541,-0.02586455,-0.03738633,-0.00602080,0.03119347,0.05039916,-0.1949 2849,-0.14063374,0.17767128,-0.00452188,-0.01000602,0.00577560,0.46562 816,-0.01963190,-0.15929352,0.10716835,-0.02697810,-0.01969945,0.01667 361,0.00375672,0.75695384,0.12467578,0.11333295,-0.20932947,0.00395059 ,0.00440944,0.00165707,-0.30071886,0.02730249,0.46429080,-0.01013162,0 .00639230,0.02437730,-0.00116704,0.00005322,-0.00050585,-0.12751339,0. 07210935,0.10019814,0.13412081,-0.00741033,0.00761201,0.00851145,-0.00 009031,0.00017230,0.00048304,0.07634438,-0.10741514,-0.09342868,-0.085 26030,0.13316335,0.02382734,-0.00408478,-0.01636872,-0.00084866,0.0005 1595,-0.00064375,0.09763746,-0.09746309,-0.15849236,-0.12844853,0.1044 3435,0.17305341,0.03883847,-0.03176520,0.00809355,0.00009449,-0.001235 21,0.00300141,-0.08440530,-0.05147211,0.02006548,0.00187940,0.01799257 ,0.00317790,0.46562965,-0.13124987,-0.06756637,0.02754068,0.00033794,- 0.00128097,0.00135708,0.05152530,-0.38355566,-0.04715694,0.00959641,-0 .02870151,-0.00357514,-0.00372313,0.75696893,-0.02795119,0.02919329,0. 00167944,0.00576194,-0.00063706,0.00160961,0.02007178,0.04707153,-0.08 922290,0.00358873,-0.02163375,0.00212941,-0.30071459,-0.02727321,0.464 27423,0.00569941,0.00078635,0.00270836,-0.00005633,0.00008837,-0.00022 418,0.00188487,-0.00959144,0.00358152,-0.00057746,0.00008953,-0.001011 13,-0.12748396,-0.07214375,0.10015771,0.13408700,0.00101610,-0.0034989 6,-0.00036762,-0.00069573,-0.00013021,0.00025026,-0.01798747,-0.028714 63,0.02162510,-0.00008925,-0.00044521,0.00006347,-0.07637800,-0.107502 57,0.09346403,0.08529948,0.13326061,0.00512005,0.00002833,0.00242333,- 0.00024007,0.00009184,-0.00015953,0.00317173,0.00356641,0.00213706,-0. 00101114,-0.00006366,-0.00046284,0.09759494,0.09749793,-0.15843437,-0. 12840193,-0.10447190,0.17298996,-0.09638760,-0.00475814,-0.00296127,0. 00119817,-0.00159377,0.00053057,0.03880614,0.13127943,-0.02790553,0.00 569977,-0.00101583,0.00511975,-0.19496025,0.01958697,0.12470421,-0.010 13182,0.00739958,0.02382878,0.28133489,0.00474175,-0.00914393,-0.00238 103,0.00071863,0.00005687,0.00061281,0.03178382,-0.06751682,-0.0292198 5,-0.00078535,-0.00349942,-0.00002911,0.14057270,-0.15919481,-0.113293 02,-0.00640323,0.00761355,0.00409678,-0.16487908,0.68284007,-0.0029603 1,0.00237936,-0.00560686,0.00057915,-0.00066855,0.00002701,0.00810866, -0.02756009,0.00166220,0.00270805,0.00036635,0.00242344,0.17773524,-0. 10711791,-0.20939644,0.02437704,-0.00849934,-0.01637006,-0.28112752,0. 00525849,0.57122091,0.00119799,-0.00071858,0.00057879,-0.00037116,0.00 027176,-0.00021235,0.00009431,-0.00033942,0.00576171,-0.00005645,0.000 69581,-0.00023984,-0.00452921,0.02697991,0.00395966,-0.00116705,0.0000 9030,-0.00084853,-0.03874039,0.03670179,-0.00043225,0.04334955,0.00159 383,0.00005702,0.00066868,-0.00027177,0.00000564,-0.00019794,0.0012345 8,-0.00128057,0.00063733,-0.00008829,-0.00012999,-0.00009187,0.0100072 7,-0.01968572,-0.00441514,-0.00005333,0.00017261,-0.00051587,0.0427357 5,-0.30304383,0.02560141,-0.04857843,0.34664896,0.00053118,-0.00061269 ,0.00002702,-0.00021248,0.00019795,-0.00014598,0.00300206,-0.00135736, 0.00160939,-0.00022415,-0.00025029,-0.00015963,0.00578194,-0.01667895, 0.00165066,-0.00050577,-0.00048289,-0.00064406,-0.00074756,0.02578371, -0.03737069,-0.00602937,-0.03110468,0.05038024,0.01072114,0.01128581,0 .00187238,0.00044612,0.00033731,0.00130431,-0.00621812,-0.00866912,0.0 0305778,-0.00043971,-0.00002913,-0.00049127,-0.01871908,0.00763422,0.0 3771478,0.00114038,0.00148814,0.00388688,-0.06787319,-0.02681996,0.056 54604,0.00530688,-0.00055902,0.00133886,0.53003358,0.00792964,-0.03231 570,-0.02325588,0.00131635,-0.00005761,-0.00002149,-0.00242152,-0.0040 2735,-0.00008907,0.00006891,-0.00005348,0.00024262,0.00043430,0.013906 70,-0.00658620,0.00256282,-0.00085021,0.00053116,-0.02185599,-0.106425 70,0.07944180,-0.00588292,-0.01789730,0.02818499,-0.00080471,0.5662611 2,0.00761432,-0.03360498,-0.00422974,0.00042437,-0.00076654,-0.0032025 7,-0.00143364,-0.00344154,-0.00008235,-0.00040248,0.00007560,-0.000323 12,0.02441236,0.00596508,-0.03709751,0.00153493,-0.00077564,0.00102135 ,0.06798748,0.08289058,-0.23458194,0.00228042,0.01192429,-0.00832275,- 0.04010837,-0.01598165,0.56855825,-0.06788282,0.02681041,0.05656992,0. 00530560,0.00056321,0.00134462,-0.01871748,-0.00765215,0.03771115,0.00 114118,-0.00148893,0.00388653,-0.00622032,0.00866776,0.00306040,-0.000 43971,0.00002921,-0.00049121,0.01072495,-0.01127784,0.00186434,0.00044 645,-0.00033761,0.00130420,-0.07014172,0.00024139,0.00110767,0.5300332 6,0.02184296,-0.10636676,-0.07939165,0.00588683,-0.01788383,-0.0281876 3,-0.00044818,0.01390490,0.00660916,-0.00256289,-0.00085109,-0.0005309 5,0.00242152,-0.00402622,0.00008847,-0.00006887,-0.00005339,-0.0002426 4,-0.00792342,-0.03233678,0.02324771,-0.00131638,-0.00005818,0.0000227 0,-0.00020755,-0.24251023,-0.00098193,0.00080972,0.56625173,0.06801054 ,-0.08283816,-0.23463124,0.00228457,-0.01192674,-0.00833493,0.02441341 ,-0.00594475,-0.03709731,0.00153400,0.00077538,0.00102143,-0.00143359, 0.00344006,-0.00008127,-0.00040248,-0.00007560,-0.00032321,0.00760525, 0.03359795,-0.00421247,0.00042382,0.00076757,-0.00320233,0.00110742,0. 00092886,-0.06703107,-0.04011129,0.01597300,0.56856797,-0.00017361,-0. 00033618,-0.00017231,0.00005976,-0.00001507,-0.00007677,-0.00002293,-0 .00002478,-0.00009423,0.00000294,0.00000575,-0.00000633,-0.00009353,-0 .00043906,0.00032449,0.00003208,0.00003810,0.00012896,-0.01247832,0.00 021003,0.01514587,-0.00011374,-0.00027470,0.00026941,-0.23229307,0.072 58715,0.05782973,-0.00227714,0.01047318,0.00199912,0.27732922,0.000315 92,-0.00206970,0.00028751,0.00018429,-0.00017213,-0.00030098,-0.000314 59,-0.00054796,0.00021125,-0.00007914,0.00000043,-0.00007289,-0.000425 74,0.00039995,0.00200203,-0.00006647,0.00016771,0.00018485,-0.00695921 ,0.00580164,0.00215498,-0.00042101,-0.00009910,0.00045717,0.07185872,- 0.06631049,-0.02057969,0.02636527,-0.02438200,-0.00726100,-0.08598279, 0.08472720,-0.00056587,0.00003428,-0.00017263,-0.00001268,-0.00002451, 0.00002761,0.00028935,0.00064986,-0.00001860,0.00004115,-0.00000392,0. 00003918,0.00147015,0.00126204,-0.00253250,0.00015479,-0.00036129,-0.0 0057634,0.02847282,-0.00280049,-0.01900060,0.00016364,0.00022195,-0.00 019133,0.05678865,-0.02134144,-0.05355874,0.00311442,-0.00386595,0.003 54394,-0.06958137,0.02348354,0.07231004,-0.00041752,0.00015081,0.00009 132,0.00005729,-0.00006499,0.00004628,0.00024603,0.00010976,-0.0000445 5,0.00003755,-0.00001904,0.00004072,-0.00021910,-0.00033225,0.00075846 ,-0.00019587,0.00006272,-0.00021844,0.00540265,0.00128947,-0.00276004, -0.00000432,0.00003096,0.00000193,-0.13795433,-0.04993934,-0.10429161, 0.00098336,-0.00696763,-0.00374160,-0.02967776,-0.00426608,-0.01723471 ,0.16021531,-0.00055359,-0.00216647,0.00110066,-0.00027030,-0.00003937 ,-0.00062554,0.00064531,0.00074931,-0.00011668,-0.00002242,-0.00001865 ,-0.00001177,0.00043375,-0.00106091,0.00030855,-0.00024193,0.00004588, -0.00027406,0.00255538,0.00573638,0.00581823,-0.00008160,-0.00020234,0 .00024222,-0.04775780,-0.05994957,-0.05036902,-0.01918950,-0.02611839, -0.02037081,0.00420203,0.00548430,0.00262989,0.05952308,0.08095010,0.0 0127004,0.00048357,-0.00021869,-0.00005944,0.00007611,0.00008454,-0.00 098506,-0.00162134,0.00055328,-0.00004042,0.00002639,-0.00005799,-0.00 128719,0.00258062,0.00022643,0.00046237,0.00000522,0.00053893,-0.01117 803,-0.00082325,-0.03867831,-0.00000857,0.00035255,-0.00029720,-0.1059 3602,-0.05343967,-0.14746678,-0.00458973,-0.00925990,-0.00014922,-0.00 304754,0.00019278,0.00435761,0.12663845,0.06076457,0.18263364,-0.01247 965,-0.00021826,0.01514623,-0.00011388,0.00027462,0.00026959,-0.000093 70,0.00043886,0.00032502,0.00003208,-0.00003816,0.00012898,-0.00002300 ,0.00002492,-0.00009418,0.00000292,-0.00000575,-0.00000635,-0.00017361 ,0.00033661,-0.00017215,0.00005979,0.00001514,-0.00007683,-0.00226983, -0.01046940,0.00199450,-0.23226442,-0.07263761,0.05780360,0.00074795,0 .00027284,-0.00006520,0.00008851,0.00015536,0.00012748,0.27729511,0.00 694693,0.00580277,-0.00214444,0.00042096,-0.00009875,-0.00045709,0.000 42519,0.00040111,-0.00200108,0.00006640,0.00016766,-0.00018460,0.00031 461,-0.00054763,-0.00021143,0.00007913,0.00000042,0.00007288,-0.000315 37,-0.00206960,-0.00028812,-0.00018424,-0.00017226,0.00030091,-0.02636 183,-0.02439267,0.00725291,-0.07190886,-0.06635187,0.02058728,-0.00027 237,-0.00152916,0.00027488,0.00015517,-0.00198463,-0.00005643,0.086042 10,0.08477558,0.02847438,0.00281366,-0.01900040,0.00016381,-0.00022189 ,-0.00019153,0.00147053,-0.00126086,-0.00253349,0.00015474,0.00036154, -0.00057629,0.00028957,-0.00064996,-0.00001886,0.00004117,0.00000392,0 .00003920,-0.00056596,-0.00003497,-0.00017273,-0.00001274,0.00002445,0 .00002771,0.00310565,0.00385809,0.00354732,0.05676260,0.02134882,-0.05 354601,-0.00006523,-0.00027552,0.00053278,-0.00001740,0.00014526,-0.00 012685,-0.06955059,-0.02349356,0.07229578,0.00540341,-0.00128870,-0.00 275928,-0.00000433,-0.00003092,0.00000196,-0.00021908,0.00033219,0.000 75862,-0.00019591,-0.00006270,-0.00021852,0.00024618,-0.00010985,-0.00 004461,0.00003754,0.00001904,0.00004072,-0.00041760,-0.00015049,0.0000 9149,0.00005722,0.00006500,0.00004617,0.00097817,0.00697414,-0.0037435 2,-0.13797371,0.04995555,-0.10428642,0.00008858,-0.00015475,-0.0000174 2,0.00083747,-0.00017434,0.00010190,-0.02967777,0.00426435,-0.01723289 ,0.16023893,-0.00255205,0.00573713,-0.00580529,0.00008164,-0.00020215, -0.00024219,-0.00043320,-0.00106005,-0.00030879,0.00024175,0.00004583, 0.00027387,-0.00064511,0.00074863,0.00011673,0.00002245,-0.00001864,0. 00001179,0.00055355,-0.00216591,-0.00110124,0.00027034,-0.00003947,0.0 0062551,0.01919626,-0.02612220,0.02036218,0.04777451,-0.05996173,0.050 37492,-0.00015499,-0.00198466,-0.00014583,0.00017479,-0.00160807,0.000 54992,-0.00420807,0.00548517,-0.00263296,-0.05954583,0.08096341,-0.011 17898,0.00083452,-0.03867982,-0.00000848,-0.00035253,-0.00029738,-0.00 128681,-0.00258127,0.00022555,0.00046244,-0.00000528,0.00053902,-0.000 98558,0.00162121,0.00055380,-0.00004041,-0.00002638,-0.00005799,0.0012 7030,-0.00048391,-0.00021917,-0.00005935,-0.00007616,0.00008471,-0.004 58574,0.00925110,-0.00014023,-0.10593211,0.05344524,-0.14743524,0.0001 2742,0.00005589,-0.00012688,0.00010207,-0.00055063,0.00078888,-0.00304 877,-0.00019304,0.00435675,0.12663242,-0.06077033,0.18259671,-0.020247 54,0.00227649,-0.00610560,0.00050954,0.00085471,0.00055622,0.00041129, 0.00408283,-0.00120942,0.00000591,0.00016413,0.00016842,0.00190786,-0. 00176316,-0.00014527,-0.00039625,-0.00023911,0.00052641,0.00178707,-0. 00013720,0.00019358,-0.00007997,-0.00042667,-0.00023962,-0.00062626,-0 .00049455,-0.00011756,-0.00031854,-0.00127026,-0.00023230,0.00044131,- 0.00008836,-0.00005152,0.00000015,-0.00003075,-0.00007643,-0.00037438, 0.00046408,-0.00365711,-0.00031688,0.00039898,0.00025590,0.53278982,0. 00360471,0.00201970,-0.00344305,0.00206418,0.00092228,0.00018931,-0.00 086056,-0.00558832,0.00296795,-0.00033979,0.00022784,0.00014836,-0.002 32053,0.00363510,0.00162980,-0.00034019,-0.00025943,-0.00009764,0.0040 0569,-0.00189740,-0.00024531,-0.00057072,-0.00018943,-0.00004109,-0.00 079361,-0.00006544,-0.00042416,-0.00023150,-0.00035315,0.00012279,-0.0 0077511,-0.00014127,-0.00048046,0.00019340,-0.00021576,-0.00017188,0.0 0079529,0.00192543,0.00028668,-0.00007056,0.00022872,0.00012100,0.3234 7775,1.18444759,-0.00805794,-0.00272623,0.00701920,-0.00061893,-0.0006 6320,-0.00044926,0.00528240,0.00894811,-0.00532536,0.00047653,-0.00007 407,0.00041561,0.00278358,-0.01221099,-0.00566044,0.00093725,0.0003514 6,-0.00013654,-0.01812906,0.00035928,-0.00114966,0.00058999,0.00057917 ,0.00038728,0.00155969,-0.00011992,0.00106311,-0.00080364,-0.00009398, 0.00024138,-0.00034726,-0.00010340,-0.00026030,-0.00004696,0.00001182, 0.00025956,-0.00316195,-0.00000530,-0.00417475,0.00031953,-0.00033279, -0.00021137,-0.27117829,-0.23006428,0.38145912,0.07469032,-0.00117716, 0.01284746,-0.00539950,0.00395756,-0.00390838,-0.04859983,-0.05869332, 0.02216348,-0.00236851,0.00027906,-0.00151687,-0.02848310,0.04454067,0 .01629233,-0.00107990,0.00008619,-0.00192918,0.04487331,-0.00593712,0. 00311090,-0.00130466,-0.00092724,-0.00063548,-0.00336583,-0.00042259,- 0.00338935,-0.00758976,0.00089860,-0.01166037,-0.00002414,-0.00006622, 0.00020573,0.00008895,0.00016968,-0.00054899,-0.00001158,-0.00009825,0 .00107650,0.00076770,-0.00085677,-0.00123925,-0.17009121,-0.05193153,0 .08074216,0.34961242,-0.10018302,-0.01348810,-0.01301045,0.00831645,-0 .00570347,0.00550075,0.04015885,0.07607971,-0.03308465,0.00306347,-0.0 0055126,0.00264974,0.03253281,-0.07542268,-0.03132435,0.00287688,0.000 59085,0.00202959,-0.09869329,-0.00412013,-0.01452571,0.00232338,0.0016 9367,0.00123213,0.00716188,0.00066665,0.00624316,0.00715719,0.00050554 ,0.00772710,-0.00010545,0.00017458,-0.00067185,-0.00042867,-0.00040182 ,0.00140230,-0.00019507,-0.00011047,-0.00058058,-0.00039674,0.00044441 ,0.00104165,-0.04531124,-0.06693028,0.01076857,0.02844825,0.70598819,0 .05996264,0.00014516,-0.00400217,-0.00341436,0.00293325,-0.00176195,-0 .03003383,-0.04543911,0.02031217,-0.00171953,0.00019407,-0.00165699,-0 .01773932,0.04219149,0.01705034,-0.00172453,-0.00037479,-0.00116796,0. 04652691,-0.00558551,0.00438415,-0.00191887,-0.00110842,-0.00118961,-0 .00452013,-0.00081527,-0.00396462,-0.01067929,0.00118045,-0.01475234,0 .00008832,-0.00005624,0.00038678,0.00018768,0.00026975,-0.00066550,-0. 00044839,0.00019120,-0.00006474,0.00044088,-0.00099482,-0.00175693,0.0 9175635,0.03586228,-0.13930613,-0.27590466,0.17025984,0.42611332,0.044 85258,0.00594588,0.00310982,-0.00130438,0.00092684,-0.00063495,-0.0284 6783,-0.04453631,0.01627259,-0.00107931,-0.00008593,-0.00192881,-0.048 60351,0.05866187,0.02217474,-0.00236784,-0.00027896,-0.00151643,0.0746 7020,0.00119072,0.01284524,-0.00539706,-0.00395631,-0.00390849,-0.0075 8816,-0.00089666,-0.01165911,-0.00336450,0.00042282,-0.00338798,-0.000 01163,0.00009794,0.00107642,0.00076745,0.00085721,-0.00123878,-0.00002 417,0.00006612,0.00020562,0.00008889,-0.00016942,-0.00054876,-0.019625 78,-0.04180997,0.03068700,-0.08112035,0.05335454,-0.02206799,0.3496237 9,0.09868888,-0.00410550,0.01452374,-0.00232340,0.00169343,-0.00123138 ,-0.03251812,-0.07543465,0.03129950,-0.00287668,0.00059077,-0.00202944 ,-0.04017444,0.07605953,0.03310598,-0.00306331,-0.00055105,-0.00264970 ,0.10018226,-0.01347192,0.01301012,-0.00831535,-0.00570334,-0.00550272 ,-0.00715555,0.00050665,-0.00772477,-0.00716131,0.00066697,-0.00624243 ,0.00019522,-0.00011054,0.00058078,0.00039667,0.00044468,-0.00104123,0 .00010539,0.00017439,0.00067182,0.00042871,-0.00040126,-0.00140233,-0. 03918287,-0.05826312,0.04723256,-0.05329072,-0.36983904,-0.05648132,-0 .02843508,0.70608022,0.04655576,0.00559216,0.00439025,-0.00191980,0.00 110891,-0.00118965,-0.01774083,-0.04222308,0.01704703,-0.00172548,0.00 037499,-0.00116846,-0.03005504,0.04545008,0.02033601,-0.00172042,-0.00 019408,-0.00165785,0.05999306,-0.00013615,-0.00399826,-0.00341630,-0.0 0293512,-0.00176451,-0.01068123,-0.00117793,-0.01475503,-0.00452247,0. 00081578,-0.00396627,-0.00044830,-0.00019131,-0.00006462,0.00044080,0. 00099558,-0.00175694,0.00008834,0.00005620,0.00038700,0.00018786,-0.00 026963,-0.00066601,0.01830267,0.02954989,0.00019044,-0.02209535,0.0563 9274,-0.09211736,-0.27587965,-0.17022953,0.42601003,0.00178784,0.00013 787,0.00019357,-0.00008016,0.00042677,-0.00023950,0.00190705,0.0017628 6,-0.00014441,-0.00039636,0.00023893,0.00052646,0.00041193,-0.00408128 ,-0.00121007,0.00000587,-0.00016422,0.00016840,-0.02024637,-0.00227905 ,-0.00610699,0.00051011,-0.00085496,0.00055600,-0.00031883,0.00127033, -0.00023189,-0.00062652,0.00049448,-0.00011750,-0.00037413,-0.00046342 ,-0.00365719,-0.00031682,-0.00039917,0.00025580,0.00044114,0.00008850, -0.00005159,0.00000018,0.00003082,-0.00007646,0.03508560,-0.02442295,- 0.03235505,-0.01964181,0.03918495,0.01832041,-0.17011046,0.04526301,0. 09177721,0.53291781,-0.00399946,-0.00189813,0.00024512,0.00057057,-0.0 0018907,0.00004086,0.00231934,0.00363269,-0.00162701,0.00033988,-0.000 25924,0.00009771,0.00086015,-0.00558535,-0.00296827,0.00033960,0.00022 790,-0.00014838,-0.00360667,0.00201666,0.00344033,-0.00206408,0.000921 56,-0.00018879,0.00023175,-0.00035284,-0.00012302,0.00079303,-0.000065 35,0.00042380,-0.00079478,0.00192526,-0.00028555,0.00007035,0.00022859 ,-0.00012081,0.00077533,-0.00014128,0.00048048,-0.00019334,-0.00021584 ,0.00017172,0.02447071,-0.15673622,-0.02203368,0.04180830,-0.05822380, -0.02956399,0.05188664,-0.06689691,-0.03582217,-0.32352430,1.18418004, -0.01813021,-0.00036310,-0.00114970,0.00059028,-0.00057923,0.00038712, 0.00278186,0.01221437,-0.00565723,0.00093742,-0.00035131,-0.00013662,0 .00528444,-0.00894715,-0.00532898,0.00047662,0.00007410,0.00041558,-0. 00805959,0.00272311,0.00702107,-0.00061969,0.00066349,-0.00044911,-0.0 0080358,0.00009364,0.00024137,0.00155991,0.00011989,0.00106328,-0.0031 6219,0.00000653,-0.00417483,0.00031949,0.00033298,-0.00021131,-0.00034 705,0.00010337,-0.00026013,-0.00004701,-0.00001197,0.00025961,-0.03235 198,0.02197360,0.02028970,0.03070903,-0.04724420,0.00016716,0.08076006 ,-0.01073064,-0.13932027,-0.27132197,0.23025409,0.38159877,0.00216735, 0.00020259,0.00042127,-0.00007947,-0.00011896,0.00002210,-0.00087052,- 0.00160091,0.00056557,0.00010100,-0.00004714,-0.00006766,-0.00087106,0 .00160022,0.00056590,0.00010102,0.00004720,-0.00006770,0.00216651,-0.0 0020243,0.00042099,-0.00007957,0.00011898,0.00002219,-0.00090968,-0.00 025589,-0.00054406,-0.00090984,0.00025590,-0.00054401,-0.00031299,0.00 008864,-0.00015124,0.00002781,0.00006130,-0.00002431,-0.00031290,-0.00 008856,-0.00015124,0.00002782,-0.00006131,-0.00002432,-0.15024079,0.10 440814,0.07739526,-0.04129784,0.02816752,0.04559318,-0.04128614,-0.028 18821,0.04558062,-0.15020248,-0.10443279,0.07734995,0.35329794,-0.0044 8124,0.00071611,-0.00106744,-0.00037357,-0.00022878,0.00027334,-0.0011 2353,0.00175028,-0.00082614,0.00014442,-0.00007166,-0.00027413,0.00112 320,0.00174993,0.00082635,-0.00014431,-0.00007175,0.00027411,0.0044806 9,0.00071674,0.00106809,0.00037364,-0.00022854,-0.00027341,-0.00055992 ,-0.00016364,-0.00016212,0.00056001,-0.00016355,0.00016204,0.00033784, -0.00046630,0.00014447,-0.00000413,0.00011471,-0.00000104,-0.00033799, -0.00046624,-0.00014463,0.00000415,0.00011468,0.00000106,0.08926793,-0 .14433359,-0.06906287,0.03095434,-0.00662625,-0.02032911,-0.03097451,- 0.00664886,0.02034196,-0.08929255,-0.14441819,0.06906752,0.00001587,0. 55955212,0.00276716,0.00036266,-0.00115907,-0.00012721,0.00019678,0.00 000827,-0.00061044,-0.00212915,0.00142378,-0.00026029,0.00004325,-0.00 005473,-0.00061052,0.00212913,0.00142468,-0.00026033,-0.00004331,-0.00 005466,0.00276859,-0.00036155,-0.00115885,-0.00012706,-0.00019688,0.00 000813,-0.00079873,-0.00006792,-0.00027167,-0.00079857,0.00006779,-0.0 0027160,0.00059372,0.00033146,-0.00002807,-0.00011843,-0.00003193,0.00 003214,0.00059368,-0.00033148,-0.00002821,-0.00011844,0.00003193,0.000 03215,0.07732428,-0.08324517,-0.10914118,0.04389991,-0.01561363,-0.019 26220,0.04388743,0.01562614,-0.01925131,0.07728075,0.08324979,-0.10909 500,-0.23897236,0.00002661,0.22796033,-0.01538395,-0.00067173,-0.01007 849,0.00008309,-0.00001729,-0.00033184,0.00202798,0.00747224,-0.005573 37,0.00033251,-0.00005618,0.00023347,0.00362538,-0.00756753,-0.0028468 7,0.00024232,0.00004364,0.00014501,-0.00950976,-0.00019062,-0.00134858 ,0.00022363,0.00018731,0.00014090,0.00071017,0.00010177,0.00068490,0.0 0026454,0.00022077,0.00048289,-0.00003623,0.00000770,-0.00008513,-0.00 004376,-0.00002759,0.00014717,-0.00006495,0.00002931,-0.00009062,-0.00 002416,-0.00004267,-0.00000033,-0.01033488,0.00819730,0.02035285,-0.05 219184,0.04090185,0.07776816,0.00903588,0.01315015,0.00454930,0.001584 05,-0.00199180,0.00229175,-0.00275506,0.00167342,0.00158089,0.07416613 ,0.00225505,0.00134222,-0.00016051,0.00035490,-0.00002470,0.00055977,- 0.00171313,-0.00205077,0.00073644,-0.00008394,0.00008527,-0.00003952,- 0.00075885,0.00226198,0.00097078,-0.00015488,-0.00006840,-0.00003171,0 .00311395,-0.00051866,0.00023474,-0.00016408,-0.00009741,-0.00011363,- 0.00022457,-0.00007100,-0.00022236,-0.00001602,-0.00016899,-0.00000945 ,-0.00001068,-0.00002686,0.00001953,0.00000860,0.00000685,-0.00004458, 0.00001960,0.00002051,0.00001578,-0.00001121,0.00005270,0.00002044,0.0 0054102,0.00757325,0.00411431,0.05351798,-0.13316837,-0.12705937,0.008 71441,-0.02876990,-0.02210420,-0.00140363,-0.00395469,-0.00015375,-0.0 0286881,0.00150732,0.00135291,-0.06140824,0.15736530,-0.01707625,-0.00 049691,-0.01212820,-0.00011930,0.00037765,-0.00039973,0.00187112,0.006 61636,-0.00379739,0.00021639,0.00002555,0.00028813,0.00324480,-0.00612 683,-0.00232012,0.00012747,0.00000708,0.00029240,-0.00674015,0.0000103 2,-0.00087907,0.00013012,0.00004950,0.00007190,0.00050318,0.00005535,0 .00047094,0.00035576,0.00007011,0.00040450,0.00000888,0.00001512,-0.00 007260,-0.00003284,-0.00003401,0.00008900,-0.00002358,0.00002891,-0.00 011793,-0.00007492,0.00005161,0.00003847,0.01198725,-0.00807434,-0.015 48085,0.08588284,-0.13905638,-0.18824436,0.00304063,0.00393103,0.00548 340,0.00372422,0.00150393,-0.00028838,0.00143423,-0.00124627,-0.000326 41,-0.08645127,0.14214905,0.21631939,-0.00950918,0.00018925,-0.0013484 8,0.00022363,-0.00018729,0.00014082,0.00362372,0.00756866,-0.00284438, 0.00024230,-0.00004363,0.00014499,0.00202912,-0.00746973,-0.00557550,0 .00033248,0.00005616,0.00023347,-0.01538362,0.00067147,-0.01007832,0.0 0008315,0.00001741,-0.00033172,0.00026458,-0.00022083,0.00048282,0.000 71015,-0.00010182,0.00068482,-0.00006494,-0.00002930,-0.00009062,-0.00 002417,0.00004266,-0.00000032,-0.00003623,-0.00000767,-0.00008513,-0.0 0004377,0.00002753,0.00014717,0.00158338,0.00199220,0.00229233,0.00904 021,-0.01314404,0.00454094,-0.05217319,-0.04090943,0.07773063,-0.01033 315,-0.00820702,0.02035117,-0.00275529,-0.00167474,0.00158065,-0.00124 060,0.00037846,-0.00105323,0.07414185,-0.00311368,-0.00051916,-0.00023 490,0.00016410,-0.00009744,0.00011361,0.00075814,0.00226206,-0.0009699 5,0.00015490,-0.00006839,0.00003163,0.00171337,-0.00204967,-0.00073701 ,0.00008392,0.00008530,0.00003951,-0.00225318,0.00134171,0.00016260,-0 .00035485,-0.00002448,-0.00055972,0.00001599,-0.00016901,0.00000937,0. 00022457,-0.00007102,0.00022233,-0.00001961,0.00002052,-0.00001575,0.0 0001122,0.00005274,-0.00002043,0.00001067,-0.00002684,-0.00001954,-0.0 0000860,0.00000683,0.00004459,0.00140360,-0.00395361,0.00015310,-0.008 70785,-0.02877973,0.02209470,-0.05352801,-0.13326779,0.12709143,-0.000 54819,0.00757032,-0.00410329,0.00286753,0.00150759,-0.00135204,-0.0003 7842,0.00017542,-0.00037086,0.06141799,0.15747585,-0.00674109,-0.00001 155,-0.00087914,0.00013018,-0.00004952,0.00007192,0.00324381,0.0061288 6,-0.00231855,0.00012752,-0.00000717,0.00029241,0.00187294,-0.00661546 ,-0.00379962,0.00021642,-0.00002557,0.00028814,-0.01707702,0.00049761, -0.01212800,-0.00011933,-0.00037756,-0.00040001,0.00035578,-0.00007022 ,0.00040448,0.00050326,-0.00005541,0.00047099,-0.00002358,-0.00002887, -0.00011794,-0.00007491,-0.00005162,0.00003845,0.00000889,-0.00001511, -0.00007261,-0.00003285,0.00003397,0.00008903,0.00372494,-0.00150431,- 0.00028879,0.00303877,-0.00394082,0.00548890,0.08583910,0.13909004,-0. 18816361,0.01198548,0.00808371,-0.01547965,0.00143485,0.00124711,-0.00 032644,-0.00105342,0.00037079,-0.00025515,-0.08640453,-0.14218400,0.21 623312,0.00035208,-0.00081124,0.00089660,0.00052533,-0.00015426,-0.000 07030,0.00003556,-0.00007260,-0.00016401,0.00014518,-0.00007889,-0.000 04711,-0.00008699,-0.00034702,-0.00038716,0.00018501,0.00008344,-0.000 06718,-0.00071116,0.00003456,0.00036139,-0.00001059,0.00016729,-0.0000 1335,-0.00000049,-0.00005881,-0.00008072,-0.00088399,-0.00023743,-0.00 035077,-0.00007798,0.00002440,0.00007233,0.00001606,0.00004922,0.00002 407,-0.00066931,-0.00010137,-0.00033626,0.00008549,-0.00005367,-0.0000 0671,-0.20056616,-0.32253635,0.10742219,-0.01422830,-0.03496605,0.0215 5626,-0.00227539,0.00021986,0.00342779,-0.00130329,0.00173121,0.003861 25,0.01749613,0.00077145,-0.00473624,-0.00062879,-0.00091823,-0.000072 64,-0.00008064,-0.00083177,-0.00088195,0.20200671,-0.00137608,-0.00130 470,0.00246099,-0.00105278,-0.00084527,-0.00011682,0.00072178,0.002984 51,-0.00163404,0.00026280,-0.00018199,-0.00007033,0.00121369,-0.002533 81,-0.00133167,0.00030639,0.00018139,0.00000010,-0.00341672,0.00058570 ,0.00028135,0.00023206,0.00019704,0.00000288,0.00029975,-0.00002469,0. 00017917,-0.00043303,0.00041811,-0.00025490,0.00026188,0.00006727,0.00 020134,-0.00006643,0.00011913,0.00010390,-0.00089474,-0.00092901,-0.00 049493,0.00008855,-0.00016709,-0.00006283,-0.34115385,-0.77741825,0.25 048829,-0.02371286,-0.02761476,0.01661551,-0.00115970,0.00483700,0.004 13184,0.01729473,0.01537228,-0.01447442,-0.00294446,-0.13192047,0.0012 8693,-0.00020679,-0.00140283,0.00009758,-0.00057297,-0.00006885,-0.000 41696,0.35719442,0.92885683,0.00202864,0.00054435,-0.00165719,0.000233 70,0.00030383,-0.00012020,-0.00114182,-0.00246294,0.00147291,-0.000220 44,0.00004333,-0.00008479,-0.00083713,0.00284927,0.00148203,-0.0002639 4,-0.00010283,-0.00001514,0.00365000,-0.00013690,-0.00015797,-0.000077 55,-0.00016671,0.00001092,-0.00047477,0.00004787,-0.00018198,-0.000741 49,-0.00033093,-0.00009653,0.00002055,-0.00001525,-0.00004388,0.000021 65,-0.00006719,-0.00005167,0.00048826,0.00049810,-0.00025802,-0.000067 48,0.00011582,0.00007802,0.10655062,0.23399646,-0.13080590,0.02250539, 0.03014578,-0.00076647,0.00035711,-0.00365339,-0.00322175,0.00402400,- 0.00093642,0.00106446,-0.00513001,-0.00197447,0.01476793,-0.00023966,- 0.00020630,0.00056301,-0.00027848,0.00039883,0.00028926,-0.12939260,-0 .25793773,0.11772442,-0.00071183,-0.00003493,0.00036144,-0.00001051,-0 .00016732,-0.00001340,-0.00008682,0.00034762,-0.00038732,0.00018509,-0 .00008342,-0.00006721,0.00003569,0.00007207,-0.00016431,0.00014522,0.0 0007897,-0.00004710,0.00035165,0.00081129,0.00089733,0.00052509,0.0001 5456,-0.00007028,-0.00088412,0.00023728,-0.00035075,-0.00000044,0.0000 5884,-0.00008067,-0.00066950,0.00010153,-0.00033633,0.00008549,0.00005 372,-0.00000671,-0.00007792,-0.00002445,0.00007236,0.00001606,-0.00004 925,0.00002408,-0.00129952,-0.00173568,0.00385786,-0.00227557,-0.00022 231,0.00342853,-0.01423991,0.03496216,0.02157016,-0.20069743,0.3226177 8,0.10756959,0.01749570,-0.00074046,-0.00473622,-0.00008092,0.00083203 ,-0.00088178,-0.00062901,0.00091840,-0.00007234,0.00067241,-0.00088676 ,-0.00101618,0.20214802,0.00341536,0.00058642,-0.00028105,-0.00023208, 0.00019692,-0.00000283,-0.00121295,-0.00253352,0.00133037,-0.00030631, 0.00018129,-0.00000005,-0.00072201,0.00298314,0.00163447,-0.00026267,- 0.00018204,0.00007029,0.00137580,-0.00130336,-0.00246071,0.00105298,-0 .00084498,0.00011658,0.00043299,0.00041806,0.00025498,-0.00029961,-0.0 0002467,-0.00017914,0.00089464,-0.00092881,0.00049466,-0.00008848,-0.0 0016708,0.00006275,-0.00026192,0.00006727,-0.00020129,0.00006640,0.000 11914,-0.00010384,-0.01729925,0.01536384,0.01447952,0.00115818,0.00483 733,-0.00412872,0.02370868,-0.02758898,-0.01661939,0.34123554,-0.77713 994,-0.25066310,0.00297558,-0.13192022,-0.00133235,0.00057305,-0.00006 858,0.00041668,0.00020702,-0.00140264,-0.00009819,0.00088902,-0.009207 04,-0.00095055,-0.35729886,0.92855895,0.00365101,0.00013785,-0.0001580 1,-0.00007766,0.00016675,0.00001097,-0.00083694,-0.00285066,0.00148157 ,-0.00026406,0.00010284,-0.00001511,-0.00114253,0.00246317,0.00147416, -0.00022051,-0.00004340,-0.00008478,0.00202917,-0.00054384,-0.00165810 ,0.00023408,-0.00030400,-0.00012026,-0.00074142,0.00033094,-0.00009635 ,-0.00047485,-0.00004792,-0.00018205,0.00048863,-0.00049821,-0.0002580 2,-0.00006749,-0.00011591,0.00007800,0.00002047,0.00001528,-0.00004394 ,0.00002165,0.00006725,-0.00005168,0.00401857,0.00094156,0.00106913,0. 00035674,0.00365591,-0.00322189,0.02251855,-0.03014947,-0.00078066,0.1 0670040,-0.23417144,-0.13095291,-0.00512950,0.00192896,0.01476812,-0.0 0027823,-0.00039900,0.00028926,-0.00023964,0.00020566,0.00056305,-0.00 101610,0.00094755,0.00000570,-0.12955200,0.25815809,0.11788097||0.0000 0004,0.,0.,0.,0.,0.,-0.00000001,-0.00000003,0.00000002,0.,0.,0.,-0.000 00002,0.00000004,0.00000002,0.,0.,0.,0.00000004,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,-0.00000002,0. 00000004,-0.00000002,-0.00000004,-0.00000004,-0.00000002,0.,-0.0000000 2,0.,0.00000003,0.00000001,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 16:50:01 2016.