Entering Link 1 = C:\G09W\l1.exe PID= 7588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2014 ****************************************** --------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity opt=noeigen --------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00623 -1.11035 0.43895 C 1.35728 1.18019 0.42819 C -0.65364 0.64872 -0.97742 C -1.76203 1.21032 -0.22264 C -2.44564 0.23227 0.4154 C -1.87396 -1.11108 0.03612 C -0.62421 -0.75363 -0.77438 H -0.15527 1.16765 -1.78411 C 2.26486 0.58329 -0.44179 C 2.10075 -0.81171 -0.40238 H 2.93184 1.11509 -1.11395 H 2.60792 -1.52189 -1.04751 C 0.81083 0.10702 1.32289 H -0.20602 0.27474 1.68741 H 1.46576 0.00203 2.20511 H -0.31631 -1.43 -1.56334 H 1.30347 2.23985 0.65282 H 0.79919 -2.11494 0.79966 H -2.57394 -1.65749 -0.61585 H -1.69139 -1.76429 0.8996 H -1.97586 2.27374 -0.16274 H -3.27224 0.36523 1.1053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0634 estimate D2E/DX2 ! ! R2 R(1,10) 1.4124 estimate D2E/DX2 ! ! R3 R(1,13) 1.5171 estimate D2E/DX2 ! ! R4 R(1,16) 2.4208 estimate D2E/DX2 ! ! R5 R(1,18) 1.0873 estimate D2E/DX2 ! ! R6 R(2,3) 2.5104 estimate D2E/DX2 ! ! R7 R(2,8) 2.68 estimate D2E/DX2 ! ! R8 R(2,9) 1.3917 estimate D2E/DX2 ! ! R9 R(2,13) 1.5003 estimate D2E/DX2 ! ! R10 R(2,17) 1.0845 estimate D2E/DX2 ! ! R11 R(3,4) 1.4538 estimate D2E/DX2 ! ! R12 R(3,7) 1.4173 estimate D2E/DX2 ! ! R13 R(3,8) 1.0809 estimate D2E/DX2 ! ! R14 R(4,5) 1.3531 estimate D2E/DX2 ! ! R15 R(4,14) 2.6353 estimate D2E/DX2 ! ! R16 R(4,21) 1.0864 estimate D2E/DX2 ! ! R17 R(5,6) 1.5084 estimate D2E/DX2 ! ! R18 R(5,14) 2.576 estimate D2E/DX2 ! ! R19 R(5,22) 1.0849 estimate D2E/DX2 ! ! R20 R(6,7) 1.5318 estimate D2E/DX2 ! ! R21 R(6,19) 1.1016 estimate D2E/DX2 ! ! R22 R(6,20) 1.098 estimate D2E/DX2 ! ! R23 R(7,16) 1.0839 estimate D2E/DX2 ! ! R24 R(7,18) 2.5213 estimate D2E/DX2 ! ! R25 R(9,10) 1.4052 estimate D2E/DX2 ! ! R26 R(9,11) 1.086 estimate D2E/DX2 ! ! R27 R(10,12) 1.0853 estimate D2E/DX2 ! ! R28 R(13,14) 1.0932 estimate D2E/DX2 ! ! R29 R(13,15) 1.1037 estimate D2E/DX2 ! ! A1 A(7,1,10) 103.0319 estimate D2E/DX2 ! ! A2 A(7,1,13) 95.8609 estimate D2E/DX2 ! ! A3 A(10,1,13) 106.0937 estimate D2E/DX2 ! ! A4 A(10,1,16) 87.6268 estimate D2E/DX2 ! ! A5 A(10,1,18) 122.7194 estimate D2E/DX2 ! ! A6 A(13,1,16) 121.1655 estimate D2E/DX2 ! ! A7 A(13,1,18) 121.5737 estimate D2E/DX2 ! ! A8 A(16,1,18) 92.772 estimate D2E/DX2 ! ! A9 A(3,2,9) 94.6789 estimate D2E/DX2 ! ! A10 A(3,2,13) 83.7256 estimate D2E/DX2 ! ! A11 A(3,2,17) 106.4446 estimate D2E/DX2 ! ! A12 A(8,2,9) 81.3743 estimate D2E/DX2 ! ! A13 A(8,2,13) 106.462 estimate D2E/DX2 ! ! A14 A(8,2,17) 98.4853 estimate D2E/DX2 ! ! A15 A(9,2,13) 107.6691 estimate D2E/DX2 ! ! A16 A(9,2,17) 125.5129 estimate D2E/DX2 ! ! A17 A(13,2,17) 123.8707 estimate D2E/DX2 ! ! A18 A(2,3,4) 103.7824 estimate D2E/DX2 ! ! A19 A(2,3,7) 96.4671 estimate D2E/DX2 ! ! A20 A(4,3,7) 108.8856 estimate D2E/DX2 ! ! A21 A(4,3,8) 123.6082 estimate D2E/DX2 ! ! A22 A(7,3,8) 124.9147 estimate D2E/DX2 ! ! A23 A(3,4,5) 110.5332 estimate D2E/DX2 ! ! A24 A(3,4,14) 77.8188 estimate D2E/DX2 ! ! A25 A(3,4,21) 123.837 estimate D2E/DX2 ! ! A26 A(5,4,21) 125.5977 estimate D2E/DX2 ! ! A27 A(14,4,21) 115.0733 estimate D2E/DX2 ! ! A28 A(4,5,6) 109.492 estimate D2E/DX2 ! ! A29 A(4,5,22) 126.5989 estimate D2E/DX2 ! ! A30 A(6,5,14) 79.0086 estimate D2E/DX2 ! ! A31 A(6,5,22) 123.906 estimate D2E/DX2 ! ! A32 A(14,5,22) 110.2677 estimate D2E/DX2 ! ! A33 A(5,6,7) 103.5578 estimate D2E/DX2 ! ! A34 A(5,6,19) 110.4701 estimate D2E/DX2 ! ! A35 A(5,6,20) 113.2712 estimate D2E/DX2 ! ! A36 A(7,6,19) 108.7233 estimate D2E/DX2 ! ! A37 A(7,6,20) 114.7877 estimate D2E/DX2 ! ! A38 A(19,6,20) 106.0217 estimate D2E/DX2 ! ! A39 A(1,7,3) 105.7657 estimate D2E/DX2 ! ! A40 A(1,7,6) 107.0488 estimate D2E/DX2 ! ! A41 A(3,7,6) 106.843 estimate D2E/DX2 ! ! A42 A(3,7,16) 121.2714 estimate D2E/DX2 ! ! A43 A(3,7,18) 129.4499 estimate D2E/DX2 ! ! A44 A(6,7,16) 118.1175 estimate D2E/DX2 ! ! A45 A(6,7,18) 90.245 estimate D2E/DX2 ! ! A46 A(16,7,18) 87.5425 estimate D2E/DX2 ! ! A47 A(2,9,10) 109.3964 estimate D2E/DX2 ! ! A48 A(2,9,11) 125.2661 estimate D2E/DX2 ! ! A49 A(10,9,11) 125.1141 estimate D2E/DX2 ! ! A50 A(1,10,9) 108.4884 estimate D2E/DX2 ! ! A51 A(1,10,12) 125.3003 estimate D2E/DX2 ! ! A52 A(9,10,12) 125.3386 estimate D2E/DX2 ! ! A53 A(1,13,2) 100.3474 estimate D2E/DX2 ! ! A54 A(1,13,14) 115.9268 estimate D2E/DX2 ! ! A55 A(1,13,15) 108.2378 estimate D2E/DX2 ! ! A56 A(2,13,14) 115.3354 estimate D2E/DX2 ! ! A57 A(2,13,15) 109.1831 estimate D2E/DX2 ! ! A58 A(14,13,15) 107.4582 estimate D2E/DX2 ! ! A59 A(4,14,13) 111.224 estimate D2E/DX2 ! ! A60 A(5,14,13) 129.907 estimate D2E/DX2 ! ! D1 D(10,1,7,3) -68.7567 estimate D2E/DX2 ! ! D2 D(10,1,7,6) 177.5718 estimate D2E/DX2 ! ! D3 D(13,1,7,3) 39.29 estimate D2E/DX2 ! ! D4 D(13,1,7,6) -74.3816 estimate D2E/DX2 ! ! D5 D(7,1,10,9) 79.5653 estimate D2E/DX2 ! ! D6 D(7,1,10,12) -90.1831 estimate D2E/DX2 ! ! D7 D(13,1,10,9) -20.5639 estimate D2E/DX2 ! ! D8 D(13,1,10,12) 169.6877 estimate D2E/DX2 ! ! D9 D(16,1,10,9) 101.2476 estimate D2E/DX2 ! ! D10 D(16,1,10,12) -68.5008 estimate D2E/DX2 ! ! D11 D(18,1,10,9) -166.9814 estimate D2E/DX2 ! ! D12 D(18,1,10,12) 23.2702 estimate D2E/DX2 ! ! D13 D(7,1,13,2) -77.9153 estimate D2E/DX2 ! ! D14 D(7,1,13,14) 47.0049 estimate D2E/DX2 ! ! D15 D(7,1,13,15) 167.7634 estimate D2E/DX2 ! ! D16 D(10,1,13,2) 27.4838 estimate D2E/DX2 ! ! D17 D(10,1,13,14) 152.404 estimate D2E/DX2 ! ! D18 D(10,1,13,15) -86.8375 estimate D2E/DX2 ! ! D19 D(16,1,13,2) -69.6466 estimate D2E/DX2 ! ! D20 D(16,1,13,14) 55.2735 estimate D2E/DX2 ! ! D21 D(16,1,13,15) 176.0321 estimate D2E/DX2 ! ! D22 D(18,1,13,2) 174.3751 estimate D2E/DX2 ! ! D23 D(18,1,13,14) -60.7047 estimate D2E/DX2 ! ! D24 D(18,1,13,15) 60.0538 estimate D2E/DX2 ! ! D25 D(9,2,3,4) -179.867 estimate D2E/DX2 ! ! D26 D(9,2,3,7) 68.8351 estimate D2E/DX2 ! ! D27 D(13,2,3,4) 72.8332 estimate D2E/DX2 ! ! D28 D(13,2,3,7) -38.4646 estimate D2E/DX2 ! ! D29 D(17,2,3,4) -50.6807 estimate D2E/DX2 ! ! D30 D(17,2,3,7) -161.9785 estimate D2E/DX2 ! ! D31 D(3,2,9,10) -70.4156 estimate D2E/DX2 ! ! D32 D(3,2,9,11) 104.3716 estimate D2E/DX2 ! ! D33 D(8,2,9,10) -90.1474 estimate D2E/DX2 ! ! D34 D(8,2,9,11) 84.6398 estimate D2E/DX2 ! ! D35 D(13,2,9,10) 14.4775 estimate D2E/DX2 ! ! D36 D(13,2,9,11) -170.7352 estimate D2E/DX2 ! ! D37 D(17,2,9,10) 175.5459 estimate D2E/DX2 ! ! D38 D(17,2,9,11) -9.6669 estimate D2E/DX2 ! ! D39 D(3,2,13,1) 67.5559 estimate D2E/DX2 ! ! D40 D(3,2,13,14) -57.7676 estimate D2E/DX2 ! ! D41 D(3,2,13,15) -178.8432 estimate D2E/DX2 ! ! D42 D(8,2,13,1) 60.6125 estimate D2E/DX2 ! ! D43 D(8,2,13,14) -64.7111 estimate D2E/DX2 ! ! D44 D(8,2,13,15) 174.2133 estimate D2E/DX2 ! ! D45 D(9,2,13,1) -25.3733 estimate D2E/DX2 ! ! D46 D(9,2,13,14) -150.6968 estimate D2E/DX2 ! ! D47 D(9,2,13,15) 88.2276 estimate D2E/DX2 ! ! D48 D(17,2,13,1) 173.1727 estimate D2E/DX2 ! ! D49 D(17,2,13,14) 47.8492 estimate D2E/DX2 ! ! D50 D(17,2,13,15) -73.2265 estimate D2E/DX2 ! ! D51 D(2,3,4,5) -103.3585 estimate D2E/DX2 ! ! D52 D(2,3,4,14) -37.4791 estimate D2E/DX2 ! ! D53 D(2,3,4,21) 74.6832 estimate D2E/DX2 ! ! D54 D(7,3,4,5) -1.442 estimate D2E/DX2 ! ! D55 D(7,3,4,14) 64.4374 estimate D2E/DX2 ! ! D56 D(7,3,4,21) 176.5998 estimate D2E/DX2 ! ! D57 D(8,3,4,5) 161.0535 estimate D2E/DX2 ! ! D58 D(8,3,4,14) -133.0672 estimate D2E/DX2 ! ! D59 D(8,3,4,21) -20.9048 estimate D2E/DX2 ! ! D60 D(2,3,7,1) -0.6537 estimate D2E/DX2 ! ! D61 D(2,3,7,6) 113.1604 estimate D2E/DX2 ! ! D62 D(2,3,7,16) -107.3787 estimate D2E/DX2 ! ! D63 D(2,3,7,18) 8.3928 estimate D2E/DX2 ! ! D64 D(4,3,7,1) -107.6423 estimate D2E/DX2 ! ! D65 D(4,3,7,6) 6.1718 estimate D2E/DX2 ! ! D66 D(4,3,7,16) 145.6327 estimate D2E/DX2 ! ! D67 D(4,3,7,18) -98.5958 estimate D2E/DX2 ! ! D68 D(8,3,7,1) 90.1454 estimate D2E/DX2 ! ! D69 D(8,3,7,6) -156.0405 estimate D2E/DX2 ! ! D70 D(8,3,7,16) -16.5796 estimate D2E/DX2 ! ! D71 D(8,3,7,18) 99.1919 estimate D2E/DX2 ! ! D72 D(3,4,5,6) -4.0888 estimate D2E/DX2 ! ! D73 D(3,4,5,22) 175.2887 estimate D2E/DX2 ! ! D74 D(21,4,5,6) 177.9116 estimate D2E/DX2 ! ! D75 D(21,4,5,22) -2.7108 estimate D2E/DX2 ! ! D76 D(3,4,14,13) 18.2848 estimate D2E/DX2 ! ! D77 D(21,4,14,13) -103.5808 estimate D2E/DX2 ! ! D78 D(4,5,6,7) 7.5202 estimate D2E/DX2 ! ! D79 D(4,5,6,19) -108.7415 estimate D2E/DX2 ! ! D80 D(4,5,6,20) 132.4924 estimate D2E/DX2 ! ! D81 D(14,5,6,7) -64.742 estimate D2E/DX2 ! ! D82 D(14,5,6,19) 178.9963 estimate D2E/DX2 ! ! D83 D(14,5,6,20) 60.2302 estimate D2E/DX2 ! ! D84 D(22,5,6,7) -171.8777 estimate D2E/DX2 ! ! D85 D(22,5,6,19) 71.8606 estimate D2E/DX2 ! ! D86 D(22,5,6,20) -46.9055 estimate D2E/DX2 ! ! D87 D(6,5,14,13) 53.2341 estimate D2E/DX2 ! ! D88 D(22,5,14,13) 175.513 estimate D2E/DX2 ! ! D89 D(5,6,7,1) 104.7637 estimate D2E/DX2 ! ! D90 D(5,6,7,3) -8.1763 estimate D2E/DX2 ! ! D91 D(5,6,7,16) -149.1354 estimate D2E/DX2 ! ! D92 D(5,6,7,18) 123.5201 estimate D2E/DX2 ! ! D93 D(19,6,7,1) -137.7474 estimate D2E/DX2 ! ! D94 D(19,6,7,3) 109.3126 estimate D2E/DX2 ! ! D95 D(19,6,7,16) -31.6465 estimate D2E/DX2 ! ! D96 D(19,6,7,18) -118.991 estimate D2E/DX2 ! ! D97 D(20,6,7,1) -19.2239 estimate D2E/DX2 ! ! D98 D(20,6,7,3) -132.164 estimate D2E/DX2 ! ! D99 D(20,6,7,16) 86.8769 estimate D2E/DX2 ! ! D100 D(20,6,7,18) -0.4675 estimate D2E/DX2 ! ! D101 D(2,9,10,1) 4.0499 estimate D2E/DX2 ! ! D102 D(2,9,10,12) 173.7934 estimate D2E/DX2 ! ! D103 D(11,9,10,1) -170.7471 estimate D2E/DX2 ! ! D104 D(11,9,10,12) -1.0036 estimate D2E/DX2 ! ! D105 D(1,13,14,4) -74.8106 estimate D2E/DX2 ! ! D106 D(1,13,14,5) -47.1179 estimate D2E/DX2 ! ! D107 D(2,13,14,4) 42.0063 estimate D2E/DX2 ! ! D108 D(2,13,14,5) 69.699 estimate D2E/DX2 ! ! D109 D(15,13,14,4) 164.0125 estimate D2E/DX2 ! ! D110 D(15,13,14,5) -168.2947 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 132 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006234 -1.110349 0.438951 2 6 0 1.357275 1.180192 0.428187 3 6 0 -0.653640 0.648721 -0.977419 4 6 0 -1.762027 1.210323 -0.222640 5 6 0 -2.445639 0.232271 0.415401 6 6 0 -1.873956 -1.111084 0.036116 7 6 0 -0.624210 -0.753625 -0.774383 8 1 0 -0.155265 1.167649 -1.784109 9 6 0 2.264856 0.583287 -0.441789 10 6 0 2.100748 -0.811708 -0.402379 11 1 0 2.931837 1.115085 -1.113952 12 1 0 2.607915 -1.521894 -1.047510 13 6 0 0.810833 0.107020 1.322889 14 1 0 -0.206022 0.274744 1.687412 15 1 0 1.465758 0.002032 2.205107 16 1 0 -0.316311 -1.430003 -1.563344 17 1 0 1.303474 2.239847 0.652822 18 1 0 0.799191 -2.114944 0.799657 19 1 0 -2.573936 -1.657487 -0.615854 20 1 0 -1.691385 -1.764287 0.899600 21 1 0 -1.975863 2.273736 -0.162735 22 1 0 -3.272239 0.365231 1.105303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317310 0.000000 3 C 2.802787 2.510372 0.000000 4 C 3.672396 3.186617 1.453826 0.000000 5 C 3.703864 3.919295 2.307518 1.353147 0.000000 6 C 2.908225 3.980517 2.369248 2.338464 1.508404 7 C 2.063439 3.018626 1.417273 2.335838 2.388552 8 H 3.388267 2.679960 1.080931 2.240913 3.310376 9 C 2.286533 1.391710 2.967962 4.081297 4.800703 10 C 1.412439 2.282599 3.170201 4.363708 4.735852 11 H 3.327463 2.204921 3.618257 4.778689 5.659994 12 H 2.223582 3.323109 3.918447 5.219369 5.545774 13 C 1.517075 1.500263 2.780205 3.197741 3.382873 14 H 2.224118 2.202131 2.727920 2.635291 2.575985 15 H 2.137255 2.134777 3.877954 4.215747 4.307561 16 H 2.420845 3.685133 2.185908 3.295285 3.348526 17 H 3.370149 1.084539 3.003275 3.350172 4.259411 18 H 1.087284 3.362643 3.592570 4.319992 4.023182 19 H 3.772213 4.959523 3.022724 3.006351 2.156648 20 H 2.813713 4.264565 3.228424 3.180050 2.188514 21 H 4.550490 3.557364 2.247812 1.086352 2.173134 22 H 4.574570 4.749215 3.357850 2.181365 1.084855 6 7 8 9 10 6 C 0.000000 7 C 1.531845 0.000000 8 H 3.385224 2.220529 0.000000 9 C 4.497672 3.200727 2.828478 0.000000 10 C 4.010009 2.750847 3.304032 1.405167 0.000000 11 H 5.419791 4.031483 3.159442 1.086037 2.215756 12 H 4.629274 3.333387 3.925733 2.217290 1.085254 13 C 3.216777 2.683022 3.422238 2.335616 2.341899 14 H 2.725675 2.700529 3.584873 3.276268 3.296785 15 H 4.134881 3.717034 4.460967 2.825327 2.804348 16 H 2.255269 1.083858 2.611986 3.460296 2.751782 17 H 4.658876 3.835851 3.035813 2.206042 3.325821 18 H 2.955748 2.521282 4.285120 3.312071 2.199401 19 H 1.101632 2.154885 3.898228 5.335286 4.755374 20 H 1.098003 2.227671 4.261245 4.791896 4.121023 21 H 3.392187 3.371349 2.677099 4.573750 5.118218 22 H 2.297360 3.434693 4.325286 5.753300 5.703269 11 12 13 14 15 11 H 0.000000 12 H 2.657630 0.000000 13 C 3.384235 3.391409 0.000000 14 H 4.289519 4.315779 1.093162 0.000000 15 H 3.795316 3.769137 1.103747 1.771222 0.000000 16 H 4.150890 2.970796 3.458791 3.672294 4.407688 17 H 2.652950 4.329364 2.289244 2.685253 2.728322 18 H 4.317773 2.652398 2.282768 2.740287 2.627011 19 H 6.184561 5.201566 4.281223 3.826953 5.199130 20 H 5.806837 4.725883 3.153103 2.642839 3.846009 21 H 5.131550 6.016698 3.829806 3.248284 4.755215 22 H 6.631586 6.540035 4.097010 3.122295 4.877509 16 17 18 19 20 16 H 0.000000 17 H 4.582891 0.000000 18 H 2.701345 4.386350 0.000000 19 H 2.458934 5.642079 3.686587 0.000000 20 H 2.840540 5.006313 2.517125 1.756959 0.000000 21 H 4.293425 3.379398 5.280874 4.002190 4.185106 22 H 4.368301 4.965488 4.777157 2.746160 2.660124 21 22 21 H 0.000000 22 H 2.632661 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.006234 -1.110349 0.438951 2 6 0 1.357275 1.180192 0.428187 3 6 0 -0.653640 0.648721 -0.977419 4 6 0 -1.762027 1.210323 -0.222640 5 6 0 -2.445639 0.232271 0.415401 6 6 0 -1.873956 -1.111084 0.036116 7 6 0 -0.624210 -0.753625 -0.774383 8 1 0 -0.155265 1.167649 -1.784109 9 6 0 2.264856 0.583287 -0.441789 10 6 0 2.100748 -0.811708 -0.402379 11 1 0 2.931837 1.115085 -1.113952 12 1 0 2.607915 -1.521894 -1.047510 13 6 0 0.810833 0.107020 1.322889 14 1 0 -0.206022 0.274744 1.687412 15 1 0 1.465758 0.002032 2.205107 16 1 0 -0.316311 -1.430003 -1.563344 17 1 0 1.303474 2.239847 0.652822 18 1 0 0.799191 -2.114944 0.799657 19 1 0 -2.573936 -1.657487 -0.615854 20 1 0 -1.691385 -1.764287 0.899600 21 1 0 -1.975863 2.273736 -0.162735 22 1 0 -3.272239 0.365231 1.105303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7050783 1.1682489 1.0559106 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 512.3730610422 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.166729283 A.U. after 15 cycles Convg = 0.4668D-08 -V/T = 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19016 -10.18513 -10.18432 -10.18201 -10.17700 Alpha occ. eigenvalues -- -10.17684 -10.17648 -10.17440 -10.17349 -10.16908 Alpha occ. eigenvalues -- -0.85612 -0.83116 -0.70408 -0.69439 -0.68942 Alpha occ. eigenvalues -- -0.67887 -0.54899 -0.54093 -0.52263 -0.51515 Alpha occ. eigenvalues -- -0.50291 -0.49651 -0.45189 -0.40340 -0.38341 Alpha occ. eigenvalues -- -0.37436 -0.36628 -0.36233 -0.35707 -0.35366 Alpha occ. eigenvalues -- -0.34390 -0.33719 -0.30054 -0.27344 -0.23378 Alpha occ. eigenvalues -- -0.17421 Alpha virt. eigenvalues -- -0.02468 0.02277 0.06238 0.10432 0.12753 Alpha virt. eigenvalues -- 0.12811 0.14269 0.15409 0.16201 0.16779 Alpha virt. eigenvalues -- 0.17038 0.17564 0.18383 0.18610 0.20619 Alpha virt. eigenvalues -- 0.21259 0.22707 0.23138 0.23838 0.25776 Alpha virt. eigenvalues -- 0.31384 0.33258 0.36174 0.37144 0.41427 Alpha virt. eigenvalues -- 0.43897 0.51568 0.53658 0.54860 0.55717 Alpha virt. eigenvalues -- 0.56228 0.58179 0.58796 0.59179 0.60318 Alpha virt. eigenvalues -- 0.60861 0.61891 0.62506 0.64846 0.65928 Alpha virt. eigenvalues -- 0.66703 0.67627 0.69633 0.72145 0.74933 Alpha virt. eigenvalues -- 0.78700 0.78862 0.79694 0.82847 0.84093 Alpha virt. eigenvalues -- 0.84591 0.85160 0.85846 0.86897 0.88186 Alpha virt. eigenvalues -- 0.88334 0.89074 0.90024 0.92104 0.93179 Alpha virt. eigenvalues -- 0.94589 0.95719 0.97188 0.99670 1.03954 Alpha virt. eigenvalues -- 1.06812 1.11744 1.13860 1.15413 1.19268 Alpha virt. eigenvalues -- 1.22336 1.26494 1.35175 1.37889 1.40151 Alpha virt. eigenvalues -- 1.43290 1.44220 1.45404 1.47569 1.48621 Alpha virt. eigenvalues -- 1.51624 1.53978 1.61563 1.64257 1.68041 Alpha virt. eigenvalues -- 1.73997 1.80400 1.84706 1.87249 1.87857 Alpha virt. eigenvalues -- 1.91577 1.95206 1.96135 1.97311 2.00741 Alpha virt. eigenvalues -- 2.02400 2.04654 2.06276 2.09711 2.12570 Alpha virt. eigenvalues -- 2.13779 2.14695 2.20666 2.22857 2.25213 Alpha virt. eigenvalues -- 2.27917 2.29891 2.32217 2.36112 2.39337 Alpha virt. eigenvalues -- 2.41877 2.44754 2.46311 2.47053 2.52411 Alpha virt. eigenvalues -- 2.52991 2.62105 2.63073 2.64181 2.66724 Alpha virt. eigenvalues -- 2.69882 2.71316 2.72541 2.75047 2.93588 Alpha virt. eigenvalues -- 2.95426 2.97366 2.98742 4.17943 4.19437 Alpha virt. eigenvalues -- 4.20643 4.24926 4.36053 4.43096 4.52629 Alpha virt. eigenvalues -- 4.56653 4.58984 4.67797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061788 -0.080553 -0.027391 -0.002749 0.001695 -0.009337 2 C -0.080553 5.031509 0.074722 -0.003671 -0.002923 0.000404 3 C -0.027391 0.074722 4.984023 0.446406 -0.044013 -0.077090 4 C -0.002749 -0.003671 0.446406 4.820578 0.644410 -0.062314 5 C 0.001695 -0.002923 -0.044013 0.644410 4.992819 0.370941 6 C -0.009337 0.000404 -0.077090 -0.062314 0.370941 5.100141 7 C 0.122101 -0.016140 0.524150 -0.040646 -0.078806 0.364565 8 H 0.001387 -0.007185 0.367792 -0.044351 0.004876 0.007447 9 C -0.043356 0.551320 0.005458 0.000109 -0.000097 0.000579 10 C 0.523569 -0.047333 -0.027239 0.000630 0.000273 0.000950 11 H 0.006505 -0.053995 0.000045 -0.000030 0.000000 0.000003 12 H -0.052194 0.006509 -0.000295 0.000003 0.000003 -0.000037 13 C 0.374631 0.385601 -0.007864 -0.008194 -0.006459 -0.004867 14 H -0.027869 -0.031100 -0.010732 0.008225 0.014702 0.000020 15 H -0.030637 -0.034416 0.002846 0.000115 -0.000380 -0.000012 16 H -0.021648 0.000978 -0.037875 0.005499 0.004060 -0.046114 17 H 0.004928 0.365123 -0.006938 0.000593 0.000092 0.000008 18 H 0.358763 0.005096 0.001914 0.000055 -0.000213 -0.001263 19 H 0.001890 -0.000085 0.000996 -0.002355 -0.029760 0.355675 20 H -0.004812 0.000273 0.004461 0.002268 -0.030088 0.355475 21 H -0.000027 0.000068 -0.050262 0.363581 -0.053541 0.008128 22 H 0.000015 -0.000008 0.006031 -0.039295 0.361727 -0.048642 7 8 9 10 11 12 1 C 0.122101 0.001387 -0.043356 0.523569 0.006505 -0.052194 2 C -0.016140 -0.007185 0.551320 -0.047333 -0.053995 0.006509 3 C 0.524150 0.367792 0.005458 -0.027239 0.000045 -0.000295 4 C -0.040646 -0.044351 0.000109 0.000630 -0.000030 0.000003 5 C -0.078806 0.004876 -0.000097 0.000273 0.000000 0.000003 6 C 0.364565 0.007447 0.000579 0.000950 0.000003 -0.000037 7 C 5.080374 -0.047622 -0.015841 -0.027088 -0.000089 -0.000858 8 H -0.047622 0.590222 -0.001278 0.001587 0.000511 0.000010 9 C -0.015841 -0.001278 4.864207 0.519927 0.365396 -0.048786 10 C -0.027088 0.001587 0.519927 4.955552 -0.051903 0.366005 11 H -0.000089 0.000511 0.365396 -0.051903 0.614013 -0.003484 12 H -0.000858 0.000010 -0.048786 0.366005 -0.003484 0.610761 13 C -0.014958 0.000002 -0.066431 -0.072906 0.007321 0.006772 14 H -0.009947 0.000232 0.004220 0.005174 -0.000134 -0.000121 15 H 0.003950 -0.000020 -0.001455 -0.000640 -0.000186 -0.000207 16 H 0.373210 -0.003512 0.000251 -0.005685 0.000000 0.001192 17 H 0.000527 0.000135 -0.044295 0.007535 -0.004035 -0.000134 18 H -0.018338 -0.000062 0.007659 -0.041986 -0.000130 -0.003704 19 H -0.027989 -0.000146 -0.000022 0.000038 0.000000 0.000002 20 H -0.035088 -0.000147 0.000006 0.000214 0.000000 0.000000 21 H 0.005837 -0.002058 0.000050 -0.000008 0.000000 0.000000 22 H 0.004461 -0.000156 0.000001 0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.374631 -0.027869 -0.030637 -0.021648 0.004928 0.358763 2 C 0.385601 -0.031100 -0.034416 0.000978 0.365123 0.005096 3 C -0.007864 -0.010732 0.002846 -0.037875 -0.006938 0.001914 4 C -0.008194 0.008225 0.000115 0.005499 0.000593 0.000055 5 C -0.006459 0.014702 -0.000380 0.004060 0.000092 -0.000213 6 C -0.004867 0.000020 -0.000012 -0.046114 0.000008 -0.001263 7 C -0.014958 -0.009947 0.003950 0.373210 0.000527 -0.018338 8 H 0.000002 0.000232 -0.000020 -0.003512 0.000135 -0.000062 9 C -0.066431 0.004220 -0.001455 0.000251 -0.044295 0.007659 10 C -0.072906 0.005174 -0.000640 -0.005685 0.007535 -0.041986 11 H 0.007321 -0.000134 -0.000186 0.000000 -0.004035 -0.000130 12 H 0.006772 -0.000121 -0.000207 0.001192 -0.000134 -0.003704 13 C 5.084546 0.356238 0.352865 0.002030 -0.047090 -0.043755 14 H 0.356238 0.567724 -0.036604 0.000282 -0.000516 -0.000591 15 H 0.352865 -0.036604 0.585883 -0.000055 0.000248 -0.000364 16 H 0.002030 0.000282 -0.000055 0.591859 -0.000019 -0.000301 17 H -0.047090 -0.000516 0.000248 -0.000019 0.601274 -0.000158 18 H -0.043755 -0.000591 -0.000364 -0.000301 -0.000158 0.608709 19 H 0.000139 0.000221 0.000000 -0.002410 0.000001 -0.000118 20 H 0.000878 -0.000042 -0.000203 0.001586 0.000001 0.003433 21 H -0.000093 0.000186 -0.000003 -0.000143 0.000309 0.000002 22 H -0.000006 -0.000031 -0.000001 -0.000110 0.000000 0.000002 19 20 21 22 1 C 0.001890 -0.004812 -0.000027 0.000015 2 C -0.000085 0.000273 0.000068 -0.000008 3 C 0.000996 0.004461 -0.050262 0.006031 4 C -0.002355 0.002268 0.363581 -0.039295 5 C -0.029760 -0.030088 -0.053541 0.361727 6 C 0.355675 0.355475 0.008128 -0.048642 7 C -0.027989 -0.035088 0.005837 0.004461 8 H -0.000146 -0.000147 -0.002058 -0.000156 9 C -0.000022 0.000006 0.000050 0.000001 10 C 0.000038 0.000214 -0.000008 0.000002 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000002 0.000000 0.000000 0.000000 13 C 0.000139 0.000878 -0.000093 -0.000006 14 H 0.000221 -0.000042 0.000186 -0.000031 15 H 0.000000 -0.000203 -0.000003 -0.000001 16 H -0.002410 0.001586 -0.000143 -0.000110 17 H 0.000001 0.000001 0.000309 0.000000 18 H -0.000118 0.003433 0.000002 0.000002 19 H 0.579375 -0.036789 -0.000191 0.000795 20 H -0.036789 0.590089 -0.000158 0.000154 21 H -0.000191 -0.000158 0.610685 -0.004080 22 H 0.000795 0.000154 -0.004080 0.594275 Mulliken atomic charges: 1 1 C -0.156698 2 C -0.144192 3 C -0.129145 4 C -0.088868 5 C -0.149319 6 C -0.314663 7 C -0.145764 8 H 0.132338 9 C -0.097621 10 C -0.106668 11 H 0.120192 12 H 0.118564 13 C -0.298401 14 H 0.160465 15 H 0.159275 16 H 0.136927 17 H 0.122413 18 H 0.125352 19 H 0.160734 20 H 0.148491 21 H 0.121719 22 H 0.124868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031347 2 C -0.021779 3 C 0.003193 4 C 0.032852 5 C -0.024451 6 C -0.005438 7 C -0.008837 9 C 0.022571 10 C 0.011896 13 C 0.021340 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1272.7301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2426 Y= -0.2849 Z= 0.0954 Tot= 0.3862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9847 YY= -56.3676 ZZ= -59.0380 XY= 0.9440 XZ= -2.6383 YZ= 0.0727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1879 YY= 2.4292 ZZ= -0.2413 XY= 0.9440 XZ= -2.6383 YZ= 0.0727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0556 YYY= 2.2608 ZZZ= 0.9047 XYY= -0.9594 XXY= -0.3299 XXZ= -0.9764 XZZ= 2.7031 YZZ= -1.1571 YYZ= -1.4783 XYZ= -0.5808 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1082.7021 YYYY= -387.9022 ZZZZ= -275.4565 XXXY= 8.2375 XXXZ= -37.0061 YYYX= -2.6445 YYYZ= 0.8365 ZZZX= -2.7010 ZZZY= -0.9006 XXYY= -236.7621 XXZZ= -219.0254 YYZZ= -110.6347 XXYZ= 4.3926 YYXZ= -2.8425 ZZXY= 2.2669 N-N= 5.123730610422D+02 E-N=-1.923120316925D+03 KE= 3.843523765101D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000205 -0.000000168 -0.000001803 2 6 0.000003747 -0.000001400 -0.000006179 3 6 -0.000002665 -0.000002788 0.000001347 4 6 -0.000000121 0.000000214 0.000005180 5 6 0.000003470 0.000008827 0.000004811 6 6 -0.000001565 0.000003257 0.000007479 7 6 -0.000003856 0.000002012 0.000002509 8 1 -0.000002507 -0.000002579 -0.000001840 9 6 -0.000000133 -0.000005019 -0.000008113 10 6 -0.000004111 -0.000006037 -0.000004285 11 1 -0.000001213 -0.000007905 -0.000010472 12 1 -0.000006206 -0.000006814 -0.000005113 13 6 0.000004949 -0.000000966 -0.000003419 14 1 0.000005138 0.000003280 0.000000375 15 1 0.000006381 0.000000466 -0.000004671 16 1 -0.000007740 -0.000002074 0.000003057 17 1 0.000006112 -0.000001876 -0.000007872 18 1 -0.000001659 -0.000000419 0.000000940 19 1 -0.000005264 0.000003782 0.000010044 20 1 -0.000000969 0.000004866 0.000007496 21 1 0.000003994 0.000003083 0.000001874 22 1 0.000004013 0.000008260 0.000008655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010472 RMS 0.000004770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003653 RMS 0.000000360 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01053 0.01362 0.01624 0.01736 0.01986 Eigenvalues --- 0.02150 0.02296 0.02460 0.02770 0.02834 Eigenvalues --- 0.03150 0.03458 0.03500 0.03586 0.03679 Eigenvalues --- 0.04262 0.04516 0.04726 0.04951 0.05552 Eigenvalues --- 0.05898 0.06170 0.06693 0.07190 0.07491 Eigenvalues --- 0.08284 0.08821 0.09323 0.10012 0.10727 Eigenvalues --- 0.10918 0.11770 0.12536 0.13262 0.15476 Eigenvalues --- 0.15885 0.16452 0.17850 0.23021 0.25339 Eigenvalues --- 0.25643 0.26642 0.28450 0.30020 0.30098 Eigenvalues --- 0.32154 0.33271 0.33502 0.33903 0.33904 Eigenvalues --- 0.34952 0.35238 0.35275 0.35367 0.35414 Eigenvalues --- 0.35451 0.38515 0.40666 0.45514 0.46356 RFO step: Lambda= 0.00000000D+00 EMin= 1.05315250D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89933 0.00000 0.00000 0.00000 0.00000 3.89934 R2 2.66912 0.00000 0.00000 0.00000 0.00000 2.66912 R3 2.86686 0.00000 0.00000 0.00000 0.00000 2.86685 R4 4.57473 0.00000 0.00000 0.00000 0.00000 4.57474 R5 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 R6 4.74392 0.00000 0.00000 0.00000 0.00000 4.74392 R7 5.06439 0.00000 0.00000 0.00000 0.00000 5.06439 R8 2.62995 0.00000 0.00000 0.00000 0.00000 2.62995 R9 2.83509 0.00000 0.00000 0.00000 0.00000 2.83509 R10 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R11 2.74733 0.00000 0.00000 0.00000 0.00000 2.74733 R12 2.67826 0.00000 0.00000 -0.00001 -0.00001 2.67825 R13 2.04266 0.00000 0.00000 0.00000 0.00000 2.04267 R14 2.55708 0.00000 0.00000 -0.00001 -0.00001 2.55707 R15 4.97998 0.00000 0.00000 0.00000 0.00000 4.97998 R16 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R17 2.85047 0.00000 0.00000 0.00000 0.00000 2.85047 R18 4.86791 0.00000 0.00000 0.00000 0.00000 4.86791 R19 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R20 2.89477 0.00000 0.00000 0.00000 0.00000 2.89477 R21 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 R22 2.07493 0.00000 0.00000 0.00000 0.00000 2.07492 R23 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R24 4.76453 0.00000 0.00000 0.00000 0.00000 4.76454 R25 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R26 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R27 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.08578 0.00000 0.00000 0.00000 0.00000 2.08578 A1 1.79825 0.00000 0.00000 0.00000 0.00000 1.79825 A2 1.67309 0.00000 0.00000 0.00000 0.00000 1.67309 A3 1.85168 0.00000 0.00000 0.00000 0.00000 1.85168 A4 1.52938 0.00000 0.00000 0.00000 0.00000 1.52938 A5 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A6 2.11474 0.00000 0.00000 0.00000 0.00000 2.11474 A7 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A8 1.61918 0.00000 0.00000 0.00000 0.00000 1.61918 A9 1.65246 0.00000 0.00000 0.00000 0.00000 1.65246 A10 1.46129 0.00000 0.00000 0.00000 0.00000 1.46129 A11 1.85781 0.00000 0.00000 0.00000 0.00000 1.85781 A12 1.42025 0.00000 0.00000 0.00000 0.00000 1.42025 A13 1.85811 0.00000 0.00000 0.00000 0.00000 1.85811 A14 1.71889 0.00000 0.00000 0.00000 0.00000 1.71889 A15 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A16 2.19061 0.00000 0.00000 0.00000 0.00000 2.19062 A17 2.16195 0.00000 0.00000 0.00000 0.00000 2.16195 A18 1.81135 0.00000 0.00000 0.00000 0.00000 1.81134 A19 1.68367 0.00000 0.00000 0.00000 0.00000 1.68367 A20 1.90041 0.00000 0.00000 0.00000 0.00000 1.90041 A21 2.15737 0.00000 0.00000 0.00000 0.00000 2.15737 A22 2.18017 0.00000 0.00000 0.00000 0.00000 2.18017 A23 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A24 1.35819 0.00000 0.00000 0.00000 0.00000 1.35819 A25 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A26 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 A27 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A28 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A29 2.20957 0.00000 0.00000 0.00000 0.00000 2.20957 A30 1.37896 0.00000 0.00000 0.00000 0.00000 1.37896 A31 2.16257 0.00000 0.00000 0.00000 0.00000 2.16257 A32 1.92453 0.00000 0.00000 0.00000 0.00000 1.92454 A33 1.80742 0.00000 0.00000 0.00000 0.00000 1.80742 A34 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A35 1.97695 0.00000 0.00000 0.00000 0.00000 1.97696 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A38 1.85043 0.00000 0.00000 0.00000 0.00000 1.85043 A39 1.84596 0.00000 0.00000 0.00000 0.00000 1.84596 A40 1.86835 0.00000 0.00000 0.00000 0.00000 1.86835 A41 1.86476 0.00000 0.00000 0.00000 0.00000 1.86476 A42 2.11659 0.00000 0.00000 0.00000 0.00000 2.11659 A43 2.25933 0.00000 0.00000 0.00000 0.00000 2.25933 A44 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 A45 1.57507 0.00000 0.00000 0.00000 0.00000 1.57507 A46 1.52790 0.00000 0.00000 0.00000 0.00000 1.52791 A47 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A48 2.18631 0.00000 0.00000 0.00000 0.00000 2.18631 A49 2.18365 0.00000 0.00000 0.00000 0.00000 2.18365 A50 1.89348 0.00000 0.00000 0.00000 0.00000 1.89348 A51 2.18690 0.00000 0.00000 0.00000 0.00000 2.18690 A52 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 A53 1.75139 0.00000 0.00000 0.00000 0.00000 1.75139 A54 2.02330 0.00000 0.00000 0.00000 0.00000 2.02330 A55 1.88911 0.00000 0.00000 0.00000 0.00000 1.88911 A56 2.01298 0.00000 0.00000 0.00000 0.00000 2.01298 A57 1.90561 0.00000 0.00000 0.00000 0.00000 1.90561 A58 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A59 1.94122 0.00000 0.00000 0.00000 0.00000 1.94122 A60 2.26730 0.00000 0.00000 0.00000 0.00000 2.26730 D1 -1.20003 0.00000 0.00000 0.00000 0.00000 -1.20003 D2 3.09921 0.00000 0.00000 0.00000 0.00000 3.09921 D3 0.68574 0.00000 0.00000 0.00000 0.00000 0.68574 D4 -1.29820 0.00000 0.00000 0.00000 0.00000 -1.29820 D5 1.38868 0.00000 0.00000 0.00000 0.00000 1.38867 D6 -1.57399 0.00000 0.00000 0.00000 0.00000 -1.57400 D7 -0.35891 0.00000 0.00000 0.00000 0.00000 -0.35891 D8 2.96161 0.00000 0.00000 0.00000 0.00000 2.96161 D9 1.76710 0.00000 0.00000 0.00000 0.00000 1.76710 D10 -1.19556 0.00000 0.00000 0.00000 0.00000 -1.19557 D11 -2.91437 0.00000 0.00000 0.00000 0.00000 -2.91437 D12 0.40614 0.00000 0.00000 0.00000 0.00000 0.40614 D13 -1.35988 0.00000 0.00000 0.00000 0.00000 -1.35988 D14 0.82039 0.00000 0.00000 0.00000 0.00000 0.82039 D15 2.92802 0.00000 0.00000 0.00000 0.00000 2.92802 D16 0.47968 0.00000 0.00000 0.00000 0.00000 0.47968 D17 2.65995 0.00000 0.00000 0.00000 0.00000 2.65995 D18 -1.51560 0.00000 0.00000 0.00000 0.00000 -1.51560 D19 -1.21556 0.00000 0.00000 0.00000 0.00000 -1.21556 D20 0.96471 0.00000 0.00000 0.00000 0.00000 0.96470 D21 3.07234 0.00000 0.00000 0.00000 0.00000 3.07234 D22 3.04342 0.00000 0.00000 0.00000 0.00000 3.04342 D23 -1.05950 0.00000 0.00000 0.00000 0.00000 -1.05950 D24 1.04814 0.00000 0.00000 0.00000 0.00000 1.04814 D25 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D26 1.20140 0.00000 0.00000 0.00000 0.00000 1.20140 D27 1.27118 0.00000 0.00000 0.00000 0.00000 1.27118 D28 -0.67133 0.00000 0.00000 0.00000 0.00000 -0.67133 D29 -0.88455 0.00000 0.00000 0.00000 0.00000 -0.88454 D30 -2.82706 0.00000 0.00000 0.00000 0.00000 -2.82706 D31 -1.22898 0.00000 0.00000 0.00000 0.00000 -1.22898 D32 1.82163 0.00000 0.00000 0.00000 0.00000 1.82163 D33 -1.57337 0.00000 0.00000 0.00000 0.00000 -1.57337 D34 1.47724 0.00000 0.00000 0.00000 0.00000 1.47725 D35 0.25268 0.00000 0.00000 0.00000 0.00000 0.25268 D36 -2.97989 0.00000 0.00000 0.00000 0.00000 -2.97989 D37 3.06385 0.00000 0.00000 0.00000 0.00000 3.06385 D38 -0.16872 0.00000 0.00000 0.00000 0.00000 -0.16872 D39 1.17907 0.00000 0.00000 0.00000 0.00000 1.17907 D40 -1.00824 0.00000 0.00000 0.00000 0.00000 -1.00824 D41 -3.12140 0.00000 0.00000 0.00000 0.00000 -3.12140 D42 1.05789 0.00000 0.00000 0.00000 0.00000 1.05789 D43 -1.12942 0.00000 0.00000 0.00000 0.00000 -1.12942 D44 3.04060 0.00000 0.00000 0.00000 0.00000 3.04059 D45 -0.44285 0.00000 0.00000 0.00000 0.00000 -0.44285 D46 -2.63016 0.00000 0.00000 0.00000 0.00000 -2.63016 D47 1.53986 0.00000 0.00000 0.00000 0.00000 1.53986 D48 3.02243 0.00000 0.00000 0.00000 0.00000 3.02243 D49 0.83513 0.00000 0.00000 0.00000 0.00000 0.83512 D50 -1.27804 0.00000 0.00000 0.00000 0.00000 -1.27804 D51 -1.80395 0.00000 0.00000 0.00000 0.00000 -1.80395 D52 -0.65413 0.00000 0.00000 0.00000 0.00000 -0.65413 D53 1.30347 0.00000 0.00000 0.00000 0.00000 1.30347 D54 -0.02517 0.00000 0.00000 0.00000 0.00000 -0.02517 D55 1.12464 0.00000 0.00000 0.00000 0.00000 1.12464 D56 3.08225 0.00000 0.00000 0.00000 0.00000 3.08225 D57 2.81091 0.00000 0.00000 0.00000 0.00000 2.81091 D58 -2.32246 0.00000 0.00000 0.00000 0.00000 -2.32246 D59 -0.36486 0.00000 0.00000 0.00000 0.00000 -0.36485 D60 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D61 1.97502 0.00000 0.00000 0.00000 0.00000 1.97502 D62 -1.87411 0.00000 0.00000 0.00000 0.00000 -1.87411 D63 0.14648 0.00000 0.00000 0.00000 0.00000 0.14648 D64 -1.87871 0.00000 0.00000 0.00000 0.00000 -1.87871 D65 0.10772 0.00000 0.00000 0.00000 0.00000 0.10772 D66 2.54177 0.00000 0.00000 0.00000 0.00000 2.54177 D67 -1.72082 0.00000 0.00000 0.00000 0.00000 -1.72082 D68 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 D69 -2.72342 0.00000 0.00000 0.00000 0.00000 -2.72342 D70 -0.28937 0.00000 0.00000 0.00000 0.00000 -0.28937 D71 1.73122 0.00000 0.00000 0.00000 0.00000 1.73122 D72 -0.07136 0.00000 0.00000 0.00000 0.00000 -0.07136 D73 3.05937 0.00000 0.00000 0.00000 0.00000 3.05937 D74 3.10514 0.00000 0.00000 0.00000 0.00000 3.10514 D75 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D76 0.31913 0.00000 0.00000 0.00000 0.00000 0.31913 D77 -1.80783 0.00000 0.00000 0.00000 0.00000 -1.80783 D78 0.13125 0.00000 0.00000 0.00000 0.00000 0.13125 D79 -1.89790 0.00000 0.00000 0.00000 0.00000 -1.89790 D80 2.31243 0.00000 0.00000 0.00000 0.00000 2.31243 D81 -1.12996 0.00000 0.00000 0.00000 0.00000 -1.12996 D82 3.12408 0.00000 0.00000 0.00000 0.00000 3.12407 D83 1.05122 0.00000 0.00000 0.00000 0.00000 1.05121 D84 -2.99983 0.00000 0.00000 0.00000 0.00000 -2.99983 D85 1.25420 0.00000 0.00000 0.00000 0.00000 1.25420 D86 -0.81866 0.00000 0.00000 0.00000 0.00000 -0.81866 D87 0.92911 0.00000 0.00000 0.00000 0.00000 0.92911 D88 3.06328 0.00000 0.00000 0.00000 0.00000 3.06328 D89 1.82847 0.00000 0.00000 0.00000 0.00000 1.82847 D90 -0.14270 0.00000 0.00000 0.00000 0.00000 -0.14270 D91 -2.60290 0.00000 0.00000 0.00000 0.00000 -2.60290 D92 2.15583 0.00000 0.00000 0.00000 0.00000 2.15583 D93 -2.40415 0.00000 0.00000 0.00000 0.00000 -2.40414 D94 1.90786 0.00000 0.00000 0.00000 0.00000 1.90787 D95 -0.55234 0.00000 0.00000 0.00000 0.00000 -0.55233 D96 -2.07678 0.00000 0.00000 0.00000 0.00000 -2.07678 D97 -0.33552 0.00000 0.00000 0.00000 0.00000 -0.33552 D98 -2.30670 0.00000 0.00000 0.00000 0.00000 -2.30669 D99 1.51629 0.00000 0.00000 0.00000 0.00000 1.51629 D100 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D101 0.07068 0.00000 0.00000 0.00000 0.00000 0.07069 D102 3.03327 0.00000 0.00000 0.00000 0.00000 3.03327 D103 -2.98010 0.00000 0.00000 0.00000 0.00000 -2.98010 D104 -0.01752 0.00000 0.00000 0.00000 0.00000 -0.01752 D105 -1.30569 0.00000 0.00000 0.00000 0.00000 -1.30569 D106 -0.82236 0.00000 0.00000 0.00000 0.00000 -0.82236 D107 0.73315 0.00000 0.00000 0.00000 0.00000 0.73315 D108 1.21648 0.00000 0.00000 0.00000 0.00000 1.21648 D109 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 D110 -2.93730 0.00000 0.00000 0.00000 0.00000 -2.93730 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.610291D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0634 -DE/DX = 0.0 ! ! R2 R(1,10) 1.4124 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5171 -DE/DX = 0.0 ! ! R4 R(1,16) 2.4208 -DE/DX = 0.0 ! ! R5 R(1,18) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,3) 2.5104 -DE/DX = 0.0 ! ! R7 R(2,8) 2.68 -DE/DX = 0.0 ! ! R8 R(2,9) 1.3917 -DE/DX = 0.0 ! ! R9 R(2,13) 1.5003 -DE/DX = 0.0 ! ! R10 R(2,17) 1.0845 -DE/DX = 0.0 ! ! R11 R(3,4) 1.4538 -DE/DX = 0.0 ! ! R12 R(3,7) 1.4173 -DE/DX = 0.0 ! ! R13 R(3,8) 1.0809 -DE/DX = 0.0 ! ! R14 R(4,5) 1.3531 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6353 -DE/DX = 0.0 ! ! R16 R(4,21) 1.0864 -DE/DX = 0.0 ! ! R17 R(5,6) 1.5084 -DE/DX = 0.0 ! ! R18 R(5,14) 2.576 -DE/DX = 0.0 ! ! R19 R(5,22) 1.0849 -DE/DX = 0.0 ! ! R20 R(6,7) 1.5318 -DE/DX = 0.0 ! ! R21 R(6,19) 1.1016 -DE/DX = 0.0 ! ! R22 R(6,20) 1.098 -DE/DX = 0.0 ! ! R23 R(7,16) 1.0839 -DE/DX = 0.0 ! ! R24 R(7,18) 2.5213 -DE/DX = 0.0 ! ! R25 R(9,10) 1.4052 -DE/DX = 0.0 ! ! R26 R(9,11) 1.086 -DE/DX = 0.0 ! ! R27 R(10,12) 1.0853 -DE/DX = 0.0 ! ! R28 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R29 R(13,15) 1.1037 -DE/DX = 0.0 ! ! A1 A(7,1,10) 103.0319 -DE/DX = 0.0 ! ! A2 A(7,1,13) 95.8609 -DE/DX = 0.0 ! ! A3 A(10,1,13) 106.0937 -DE/DX = 0.0 ! ! A4 A(10,1,16) 87.6268 -DE/DX = 0.0 ! ! A5 A(10,1,18) 122.7194 -DE/DX = 0.0 ! ! A6 A(13,1,16) 121.1655 -DE/DX = 0.0 ! ! A7 A(13,1,18) 121.5737 -DE/DX = 0.0 ! ! A8 A(16,1,18) 92.772 -DE/DX = 0.0 ! ! A9 A(3,2,9) 94.6789 -DE/DX = 0.0 ! ! A10 A(3,2,13) 83.7256 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.4446 -DE/DX = 0.0 ! ! A12 A(8,2,9) 81.3743 -DE/DX = 0.0 ! ! A13 A(8,2,13) 106.462 -DE/DX = 0.0 ! ! A14 A(8,2,17) 98.4853 -DE/DX = 0.0 ! ! A15 A(9,2,13) 107.6691 -DE/DX = 0.0 ! ! A16 A(9,2,17) 125.5129 -DE/DX = 0.0 ! ! A17 A(13,2,17) 123.8707 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.7824 -DE/DX = 0.0 ! ! A19 A(2,3,7) 96.4671 -DE/DX = 0.0 ! ! A20 A(4,3,7) 108.8856 -DE/DX = 0.0 ! ! A21 A(4,3,8) 123.6082 -DE/DX = 0.0 ! ! A22 A(7,3,8) 124.9147 -DE/DX = 0.0 ! ! A23 A(3,4,5) 110.5332 -DE/DX = 0.0 ! ! A24 A(3,4,14) 77.8188 -DE/DX = 0.0 ! ! A25 A(3,4,21) 123.837 -DE/DX = 0.0 ! ! A26 A(5,4,21) 125.5977 -DE/DX = 0.0 ! ! A27 A(14,4,21) 115.0733 -DE/DX = 0.0 ! ! A28 A(4,5,6) 109.492 -DE/DX = 0.0 ! ! A29 A(4,5,22) 126.5989 -DE/DX = 0.0 ! ! A30 A(6,5,14) 79.0086 -DE/DX = 0.0 ! ! A31 A(6,5,22) 123.906 -DE/DX = 0.0 ! ! A32 A(14,5,22) 110.2677 -DE/DX = 0.0 ! ! A33 A(5,6,7) 103.5578 -DE/DX = 0.0 ! ! A34 A(5,6,19) 110.4701 -DE/DX = 0.0 ! ! A35 A(5,6,20) 113.2712 -DE/DX = 0.0 ! ! A36 A(7,6,19) 108.7233 -DE/DX = 0.0 ! ! A37 A(7,6,20) 114.7877 -DE/DX = 0.0 ! ! A38 A(19,6,20) 106.0217 -DE/DX = 0.0 ! ! A39 A(1,7,3) 105.7657 -DE/DX = 0.0 ! ! A40 A(1,7,6) 107.0488 -DE/DX = 0.0 ! ! A41 A(3,7,6) 106.843 -DE/DX = 0.0 ! ! A42 A(3,7,16) 121.2714 -DE/DX = 0.0 ! ! A43 A(3,7,18) 129.4499 -DE/DX = 0.0 ! ! A44 A(6,7,16) 118.1175 -DE/DX = 0.0 ! ! A45 A(6,7,18) 90.245 -DE/DX = 0.0 ! ! A46 A(16,7,18) 87.5425 -DE/DX = 0.0 ! ! A47 A(2,9,10) 109.3964 -DE/DX = 0.0 ! ! A48 A(2,9,11) 125.2661 -DE/DX = 0.0 ! ! A49 A(10,9,11) 125.1141 -DE/DX = 0.0 ! ! A50 A(1,10,9) 108.4884 -DE/DX = 0.0 ! ! A51 A(1,10,12) 125.3003 -DE/DX = 0.0 ! ! A52 A(9,10,12) 125.3386 -DE/DX = 0.0 ! ! A53 A(1,13,2) 100.3474 -DE/DX = 0.0 ! ! A54 A(1,13,14) 115.9268 -DE/DX = 0.0 ! ! A55 A(1,13,15) 108.2378 -DE/DX = 0.0 ! ! A56 A(2,13,14) 115.3354 -DE/DX = 0.0 ! ! A57 A(2,13,15) 109.1831 -DE/DX = 0.0 ! ! A58 A(14,13,15) 107.4582 -DE/DX = 0.0 ! ! A59 A(4,14,13) 111.224 -DE/DX = 0.0 ! ! A60 A(5,14,13) 129.907 -DE/DX = 0.0 ! ! D1 D(10,1,7,3) -68.7567 -DE/DX = 0.0 ! ! D2 D(10,1,7,6) 177.5718 -DE/DX = 0.0 ! ! D3 D(13,1,7,3) 39.29 -DE/DX = 0.0 ! ! D4 D(13,1,7,6) -74.3816 -DE/DX = 0.0 ! ! D5 D(7,1,10,9) 79.5653 -DE/DX = 0.0 ! ! D6 D(7,1,10,12) -90.1831 -DE/DX = 0.0 ! ! D7 D(13,1,10,9) -20.5639 -DE/DX = 0.0 ! ! D8 D(13,1,10,12) 169.6877 -DE/DX = 0.0 ! ! D9 D(16,1,10,9) 101.2476 -DE/DX = 0.0 ! ! D10 D(16,1,10,12) -68.5008 -DE/DX = 0.0 ! ! D11 D(18,1,10,9) -166.9814 -DE/DX = 0.0 ! ! D12 D(18,1,10,12) 23.2702 -DE/DX = 0.0 ! ! D13 D(7,1,13,2) -77.9153 -DE/DX = 0.0 ! ! D14 D(7,1,13,14) 47.0049 -DE/DX = 0.0 ! ! D15 D(7,1,13,15) 167.7634 -DE/DX = 0.0 ! ! D16 D(10,1,13,2) 27.4838 -DE/DX = 0.0 ! ! D17 D(10,1,13,14) 152.404 -DE/DX = 0.0 ! ! D18 D(10,1,13,15) -86.8375 -DE/DX = 0.0 ! ! D19 D(16,1,13,2) -69.6466 -DE/DX = 0.0 ! ! D20 D(16,1,13,14) 55.2735 -DE/DX = 0.0 ! ! D21 D(16,1,13,15) 176.0321 -DE/DX = 0.0 ! ! D22 D(18,1,13,2) 174.3751 -DE/DX = 0.0 ! ! D23 D(18,1,13,14) -60.7047 -DE/DX = 0.0 ! ! D24 D(18,1,13,15) 60.0538 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) -179.867 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) 68.8351 -DE/DX = 0.0 ! ! D27 D(13,2,3,4) 72.8332 -DE/DX = 0.0 ! ! D28 D(13,2,3,7) -38.4646 -DE/DX = 0.0 ! ! D29 D(17,2,3,4) -50.6807 -DE/DX = 0.0 ! ! D30 D(17,2,3,7) -161.9785 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) -70.4156 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) 104.3716 -DE/DX = 0.0 ! ! D33 D(8,2,9,10) -90.1474 -DE/DX = 0.0 ! ! D34 D(8,2,9,11) 84.6398 -DE/DX = 0.0 ! ! D35 D(13,2,9,10) 14.4775 -DE/DX = 0.0 ! ! D36 D(13,2,9,11) -170.7352 -DE/DX = 0.0 ! ! D37 D(17,2,9,10) 175.5459 -DE/DX = 0.0 ! ! D38 D(17,2,9,11) -9.6669 -DE/DX = 0.0 ! ! D39 D(3,2,13,1) 67.5559 -DE/DX = 0.0 ! ! D40 D(3,2,13,14) -57.7676 -DE/DX = 0.0 ! ! D41 D(3,2,13,15) -178.8432 -DE/DX = 0.0 ! ! D42 D(8,2,13,1) 60.6125 -DE/DX = 0.0 ! ! D43 D(8,2,13,14) -64.7111 -DE/DX = 0.0 ! ! D44 D(8,2,13,15) 174.2133 -DE/DX = 0.0 ! ! D45 D(9,2,13,1) -25.3733 -DE/DX = 0.0 ! ! D46 D(9,2,13,14) -150.6968 -DE/DX = 0.0 ! ! D47 D(9,2,13,15) 88.2276 -DE/DX = 0.0 ! ! D48 D(17,2,13,1) 173.1727 -DE/DX = 0.0 ! ! D49 D(17,2,13,14) 47.8492 -DE/DX = 0.0 ! ! D50 D(17,2,13,15) -73.2265 -DE/DX = 0.0 ! ! D51 D(2,3,4,5) -103.3585 -DE/DX = 0.0 ! ! D52 D(2,3,4,14) -37.4791 -DE/DX = 0.0 ! ! D53 D(2,3,4,21) 74.6832 -DE/DX = 0.0 ! ! D54 D(7,3,4,5) -1.442 -DE/DX = 0.0 ! ! D55 D(7,3,4,14) 64.4374 -DE/DX = 0.0 ! ! D56 D(7,3,4,21) 176.5998 -DE/DX = 0.0 ! ! D57 D(8,3,4,5) 161.0535 -DE/DX = 0.0 ! ! D58 D(8,3,4,14) -133.0672 -DE/DX = 0.0 ! ! D59 D(8,3,4,21) -20.9048 -DE/DX = 0.0 ! ! D60 D(2,3,7,1) -0.6537 -DE/DX = 0.0 ! ! D61 D(2,3,7,6) 113.1604 -DE/DX = 0.0 ! ! D62 D(2,3,7,16) -107.3787 -DE/DX = 0.0 ! ! D63 D(2,3,7,18) 8.3928 -DE/DX = 0.0 ! ! D64 D(4,3,7,1) -107.6423 -DE/DX = 0.0 ! ! D65 D(4,3,7,6) 6.1718 -DE/DX = 0.0 ! ! D66 D(4,3,7,16) 145.6327 -DE/DX = 0.0 ! ! D67 D(4,3,7,18) -98.5958 -DE/DX = 0.0 ! ! D68 D(8,3,7,1) 90.1454 -DE/DX = 0.0 ! ! D69 D(8,3,7,6) -156.0405 -DE/DX = 0.0 ! ! D70 D(8,3,7,16) -16.5796 -DE/DX = 0.0 ! ! D71 D(8,3,7,18) 99.1919 -DE/DX = 0.0 ! ! D72 D(3,4,5,6) -4.0888 -DE/DX = 0.0 ! ! D73 D(3,4,5,22) 175.2887 -DE/DX = 0.0 ! ! D74 D(21,4,5,6) 177.9116 -DE/DX = 0.0 ! ! D75 D(21,4,5,22) -2.7108 -DE/DX = 0.0 ! ! D76 D(3,4,14,13) 18.2848 -DE/DX = 0.0 ! ! D77 D(21,4,14,13) -103.5808 -DE/DX = 0.0 ! ! D78 D(4,5,6,7) 7.5202 -DE/DX = 0.0 ! ! D79 D(4,5,6,19) -108.7415 -DE/DX = 0.0 ! ! D80 D(4,5,6,20) 132.4924 -DE/DX = 0.0 ! ! D81 D(14,5,6,7) -64.742 -DE/DX = 0.0 ! ! D82 D(14,5,6,19) 178.9963 -DE/DX = 0.0 ! ! D83 D(14,5,6,20) 60.2302 -DE/DX = 0.0 ! ! D84 D(22,5,6,7) -171.8777 -DE/DX = 0.0 ! ! D85 D(22,5,6,19) 71.8606 -DE/DX = 0.0 ! ! D86 D(22,5,6,20) -46.9055 -DE/DX = 0.0 ! ! D87 D(6,5,14,13) 53.2341 -DE/DX = 0.0 ! ! D88 D(22,5,14,13) 175.513 -DE/DX = 0.0 ! ! D89 D(5,6,7,1) 104.7637 -DE/DX = 0.0 ! ! D90 D(5,6,7,3) -8.1763 -DE/DX = 0.0 ! ! D91 D(5,6,7,16) -149.1354 -DE/DX = 0.0 ! ! D92 D(5,6,7,18) 123.5201 -DE/DX = 0.0 ! ! D93 D(19,6,7,1) -137.7474 -DE/DX = 0.0 ! ! D94 D(19,6,7,3) 109.3126 -DE/DX = 0.0 ! ! D95 D(19,6,7,16) -31.6465 -DE/DX = 0.0 ! ! D96 D(19,6,7,18) -118.991 -DE/DX = 0.0 ! ! D97 D(20,6,7,1) -19.2239 -DE/DX = 0.0 ! ! D98 D(20,6,7,3) -132.164 -DE/DX = 0.0 ! ! D99 D(20,6,7,16) 86.8769 -DE/DX = 0.0 ! ! D100 D(20,6,7,18) -0.4675 -DE/DX = 0.0 ! ! D101 D(2,9,10,1) 4.0499 -DE/DX = 0.0 ! ! D102 D(2,9,10,12) 173.7934 -DE/DX = 0.0 ! ! D103 D(11,9,10,1) -170.7471 -DE/DX = 0.0 ! ! D104 D(11,9,10,12) -1.0036 -DE/DX = 0.0 ! ! D105 D(1,13,14,4) -74.8106 -DE/DX = 0.0 ! ! D106 D(1,13,14,5) -47.1179 -DE/DX = 0.0 ! ! D107 D(2,13,14,4) 42.0063 -DE/DX = 0.0 ! ! D108 D(2,13,14,5) 69.699 -DE/DX = 0.0 ! ! D109 D(15,13,14,4) 164.0125 -DE/DX = 0.0 ! ! D110 D(15,13,14,5) -168.2947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006234 -1.110349 0.438951 2 6 0 1.357275 1.180192 0.428187 3 6 0 -0.653640 0.648721 -0.977419 4 6 0 -1.762027 1.210323 -0.222640 5 6 0 -2.445639 0.232271 0.415401 6 6 0 -1.873956 -1.111084 0.036116 7 6 0 -0.624210 -0.753625 -0.774383 8 1 0 -0.155265 1.167649 -1.784109 9 6 0 2.264856 0.583287 -0.441789 10 6 0 2.100748 -0.811708 -0.402379 11 1 0 2.931837 1.115085 -1.113952 12 1 0 2.607915 -1.521894 -1.047510 13 6 0 0.810833 0.107020 1.322889 14 1 0 -0.206022 0.274744 1.687412 15 1 0 1.465758 0.002032 2.205107 16 1 0 -0.316311 -1.430003 -1.563344 17 1 0 1.303474 2.239847 0.652822 18 1 0 0.799191 -2.114944 0.799657 19 1 0 -2.573936 -1.657487 -0.615854 20 1 0 -1.691385 -1.764287 0.899600 21 1 0 -1.975863 2.273736 -0.162735 22 1 0 -3.272239 0.365231 1.105303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317310 0.000000 3 C 2.802787 2.510372 0.000000 4 C 3.672396 3.186617 1.453826 0.000000 5 C 3.703864 3.919295 2.307518 1.353147 0.000000 6 C 2.908225 3.980517 2.369248 2.338464 1.508404 7 C 2.063439 3.018626 1.417273 2.335838 2.388552 8 H 3.388267 2.679960 1.080931 2.240913 3.310376 9 C 2.286533 1.391710 2.967962 4.081297 4.800703 10 C 1.412439 2.282599 3.170201 4.363708 4.735852 11 H 3.327463 2.204921 3.618257 4.778689 5.659994 12 H 2.223582 3.323109 3.918447 5.219369 5.545774 13 C 1.517075 1.500263 2.780205 3.197741 3.382873 14 H 2.224118 2.202131 2.727920 2.635291 2.575985 15 H 2.137255 2.134777 3.877954 4.215747 4.307561 16 H 2.420845 3.685133 2.185908 3.295285 3.348526 17 H 3.370149 1.084539 3.003275 3.350172 4.259411 18 H 1.087284 3.362643 3.592570 4.319992 4.023182 19 H 3.772213 4.959523 3.022724 3.006351 2.156648 20 H 2.813713 4.264565 3.228424 3.180050 2.188514 21 H 4.550490 3.557364 2.247812 1.086352 2.173134 22 H 4.574570 4.749215 3.357850 2.181365 1.084855 6 7 8 9 10 6 C 0.000000 7 C 1.531845 0.000000 8 H 3.385224 2.220529 0.000000 9 C 4.497672 3.200727 2.828478 0.000000 10 C 4.010009 2.750847 3.304032 1.405167 0.000000 11 H 5.419791 4.031483 3.159442 1.086037 2.215756 12 H 4.629274 3.333387 3.925733 2.217290 1.085254 13 C 3.216777 2.683022 3.422238 2.335616 2.341899 14 H 2.725675 2.700529 3.584873 3.276268 3.296785 15 H 4.134881 3.717034 4.460967 2.825327 2.804348 16 H 2.255269 1.083858 2.611986 3.460296 2.751782 17 H 4.658876 3.835851 3.035813 2.206042 3.325821 18 H 2.955748 2.521282 4.285120 3.312071 2.199401 19 H 1.101632 2.154885 3.898228 5.335286 4.755374 20 H 1.098003 2.227671 4.261245 4.791896 4.121023 21 H 3.392187 3.371349 2.677099 4.573750 5.118218 22 H 2.297360 3.434693 4.325286 5.753300 5.703269 11 12 13 14 15 11 H 0.000000 12 H 2.657630 0.000000 13 C 3.384235 3.391409 0.000000 14 H 4.289519 4.315779 1.093162 0.000000 15 H 3.795316 3.769137 1.103747 1.771222 0.000000 16 H 4.150890 2.970796 3.458791 3.672294 4.407688 17 H 2.652950 4.329364 2.289244 2.685253 2.728322 18 H 4.317773 2.652398 2.282768 2.740287 2.627011 19 H 6.184561 5.201566 4.281223 3.826953 5.199130 20 H 5.806837 4.725883 3.153103 2.642839 3.846009 21 H 5.131550 6.016698 3.829806 3.248284 4.755215 22 H 6.631586 6.540035 4.097010 3.122295 4.877509 16 17 18 19 20 16 H 0.000000 17 H 4.582891 0.000000 18 H 2.701345 4.386350 0.000000 19 H 2.458934 5.642079 3.686587 0.000000 20 H 2.840540 5.006313 2.517125 1.756959 0.000000 21 H 4.293425 3.379398 5.280874 4.002190 4.185106 22 H 4.368301 4.965488 4.777157 2.746160 2.660124 21 22 21 H 0.000000 22 H 2.632661 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.006234 -1.110349 0.438951 2 6 0 1.357275 1.180192 0.428187 3 6 0 -0.653640 0.648721 -0.977419 4 6 0 -1.762027 1.210323 -0.222640 5 6 0 -2.445639 0.232271 0.415401 6 6 0 -1.873956 -1.111084 0.036116 7 6 0 -0.624210 -0.753625 -0.774383 8 1 0 -0.155265 1.167649 -1.784109 9 6 0 2.264856 0.583287 -0.441789 10 6 0 2.100748 -0.811708 -0.402379 11 1 0 2.931837 1.115085 -1.113952 12 1 0 2.607915 -1.521894 -1.047510 13 6 0 0.810833 0.107020 1.322889 14 1 0 -0.206022 0.274744 1.687412 15 1 0 1.465758 0.002032 2.205107 16 1 0 -0.316311 -1.430003 -1.563344 17 1 0 1.303474 2.239847 0.652822 18 1 0 0.799191 -2.114944 0.799657 19 1 0 -2.573936 -1.657487 -0.615854 20 1 0 -1.691385 -1.764287 0.899600 21 1 0 -1.975863 2.273736 -0.162735 22 1 0 -3.272239 0.365231 1.105303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7050783 1.1682489 1.0559106 1|1|UNPC-JAKE-PC|FOpt|RB3LYP|6-31G(d)|C10H12|JAKE|11-Mar-2014|0||# fre q b3lyp/6-31g(d) geom=connectivity opt=noeigen||Title Card Required||0 ,1|C,1.006234,-1.110349,0.438951|C,1.357275,1.180192,0.428187|C,-0.653 64,0.648721,-0.977419|C,-1.762027,1.210323,-0.22264|C,-2.445639,0.2322 71,0.415401|C,-1.873956,-1.111084,0.036116|C,-0.62421,-0.753625,-0.774 383|H,-0.155265,1.167649,-1.784109|C,2.264856,0.583287,-0.441789|C,2.1 00748,-0.811708,-0.402379|H,2.931837,1.115085,-1.113952|H,2.607915,-1. 521894,-1.04751|C,0.810833,0.10702,1.322889|H,-0.206022,0.274744,1.687 412|H,1.465758,0.002032,2.205107|H,-0.316311,-1.430003,-1.563344|H,1.3 03474,2.239847,0.652822|H,0.799191,-2.114944,0.799657|H,-2.573936,-1.6 57487,-0.615854|H,-1.691385,-1.764287,0.8996|H,-1.975863,2.273736,-0.1 62735|H,-3.272239,0.365231,1.105303||Version=IA32W-G09RevB.01|State=1- A|HF=-388.1667293|RMSD=4.668e-009|RMSF=4.770e-006|Dipole=-0.0954597,-0 .1120754,0.0375523|Quadrupole=-1.6266491,1.8060181,-0.1793689,0.701851 4,-1.9614968,0.0540859|PG=C01 [X(C10H12)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 2 minutes 47.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 20:39:32 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\G09W\Scratch\gxx.chk Charge = 0 Multiplicity = 1 C,0,1.006234,-1.110349,0.438951 C,0,1.357275,1.180192,0.428187 C,0,-0.65364,0.648721,-0.977419 C,0,-1.762027,1.210323,-0.22264 C,0,-2.445639,0.232271,0.415401 C,0,-1.873956,-1.111084,0.036116 C,0,-0.62421,-0.753625,-0.774383 H,0,-0.155265,1.167649,-1.784109 C,0,2.264856,0.583287,-0.441789 C,0,2.100748,-0.811708,-0.402379 H,0,2.931837,1.115085,-1.113952 H,0,2.607915,-1.521894,-1.04751 C,0,0.810833,0.10702,1.322889 H,0,-0.206022,0.274744,1.687412 H,0,1.465758,0.002032,2.205107 H,0,-0.316311,-1.430003,-1.563344 H,0,1.303474,2.239847,0.652822 H,0,0.799191,-2.114944,0.799657 H,0,-2.573936,-1.657487,-0.615854 H,0,-1.691385,-1.764287,0.8996 H,0,-1.975863,2.273736,-0.162735 H,0,-3.272239,0.365231,1.105303 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0634 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.4124 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.5171 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.4208 calculate D2E/DX2 analytically ! ! R5 R(1,18) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(2,3) 2.5104 calculate D2E/DX2 analytically ! ! R7 R(2,8) 2.68 calculate D2E/DX2 analytically ! ! R8 R(2,9) 1.3917 calculate D2E/DX2 analytically ! ! R9 R(2,13) 1.5003 calculate D2E/DX2 analytically ! ! R10 R(2,17) 1.0845 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.4538 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.4173 calculate D2E/DX2 analytically ! ! R13 R(3,8) 1.0809 calculate D2E/DX2 analytically ! ! R14 R(4,5) 1.3531 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.6353 calculate D2E/DX2 analytically ! ! R16 R(4,21) 1.0864 calculate D2E/DX2 analytically ! ! R17 R(5,6) 1.5084 calculate D2E/DX2 analytically ! ! R18 R(5,14) 2.576 calculate D2E/DX2 analytically ! ! R19 R(5,22) 1.0849 calculate D2E/DX2 analytically ! ! R20 R(6,7) 1.5318 calculate D2E/DX2 analytically ! ! R21 R(6,19) 1.1016 calculate D2E/DX2 analytically ! ! R22 R(6,20) 1.098 calculate D2E/DX2 analytically ! ! R23 R(7,16) 1.0839 calculate D2E/DX2 analytically ! ! R24 R(7,18) 2.5213 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.4052 calculate D2E/DX2 analytically ! ! R26 R(9,11) 1.086 calculate D2E/DX2 analytically ! ! R27 R(10,12) 1.0853 calculate D2E/DX2 analytically ! ! R28 R(13,14) 1.0932 calculate D2E/DX2 analytically ! ! R29 R(13,15) 1.1037 calculate D2E/DX2 analytically ! ! A1 A(7,1,10) 103.0319 calculate D2E/DX2 analytically ! ! A2 A(7,1,13) 95.8609 calculate D2E/DX2 analytically ! ! A3 A(10,1,13) 106.0937 calculate D2E/DX2 analytically ! ! A4 A(10,1,16) 87.6268 calculate D2E/DX2 analytically ! ! A5 A(10,1,18) 122.7194 calculate D2E/DX2 analytically ! ! A6 A(13,1,16) 121.1655 calculate D2E/DX2 analytically ! ! A7 A(13,1,18) 121.5737 calculate D2E/DX2 analytically ! ! A8 A(16,1,18) 92.772 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 94.6789 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 83.7256 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 106.4446 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 81.3743 calculate D2E/DX2 analytically ! ! A13 A(8,2,13) 106.462 calculate D2E/DX2 analytically ! ! A14 A(8,2,17) 98.4853 calculate D2E/DX2 analytically ! ! A15 A(9,2,13) 107.6691 calculate D2E/DX2 analytically ! ! A16 A(9,2,17) 125.5129 calculate D2E/DX2 analytically ! ! A17 A(13,2,17) 123.8707 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.7824 calculate D2E/DX2 analytically ! ! A19 A(2,3,7) 96.4671 calculate D2E/DX2 analytically ! ! A20 A(4,3,7) 108.8856 calculate D2E/DX2 analytically ! ! A21 A(4,3,8) 123.6082 calculate D2E/DX2 analytically ! ! A22 A(7,3,8) 124.9147 calculate D2E/DX2 analytically ! ! A23 A(3,4,5) 110.5332 calculate D2E/DX2 analytically ! ! A24 A(3,4,14) 77.8188 calculate D2E/DX2 analytically ! ! A25 A(3,4,21) 123.837 calculate D2E/DX2 analytically ! ! A26 A(5,4,21) 125.5977 calculate D2E/DX2 analytically ! ! A27 A(14,4,21) 115.0733 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 109.492 calculate D2E/DX2 analytically ! ! A29 A(4,5,22) 126.5989 calculate D2E/DX2 analytically ! ! A30 A(6,5,14) 79.0086 calculate D2E/DX2 analytically ! ! A31 A(6,5,22) 123.906 calculate D2E/DX2 analytically ! ! A32 A(14,5,22) 110.2677 calculate D2E/DX2 analytically ! ! A33 A(5,6,7) 103.5578 calculate D2E/DX2 analytically ! ! A34 A(5,6,19) 110.4701 calculate D2E/DX2 analytically ! ! A35 A(5,6,20) 113.2712 calculate D2E/DX2 analytically ! ! A36 A(7,6,19) 108.7233 calculate D2E/DX2 analytically ! ! A37 A(7,6,20) 114.7877 calculate D2E/DX2 analytically ! ! A38 A(19,6,20) 106.0217 calculate D2E/DX2 analytically ! ! A39 A(1,7,3) 105.7657 calculate D2E/DX2 analytically ! ! A40 A(1,7,6) 107.0488 calculate D2E/DX2 analytically ! ! A41 A(3,7,6) 106.843 calculate D2E/DX2 analytically ! ! A42 A(3,7,16) 121.2714 calculate D2E/DX2 analytically ! ! A43 A(3,7,18) 129.4499 calculate D2E/DX2 analytically ! ! A44 A(6,7,16) 118.1175 calculate D2E/DX2 analytically ! ! A45 A(6,7,18) 90.245 calculate D2E/DX2 analytically ! ! A46 A(16,7,18) 87.5425 calculate D2E/DX2 analytically ! ! A47 A(2,9,10) 109.3964 calculate D2E/DX2 analytically ! ! A48 A(2,9,11) 125.2661 calculate D2E/DX2 analytically ! ! A49 A(10,9,11) 125.1141 calculate D2E/DX2 analytically ! ! A50 A(1,10,9) 108.4884 calculate D2E/DX2 analytically ! ! A51 A(1,10,12) 125.3003 calculate D2E/DX2 analytically ! ! A52 A(9,10,12) 125.3386 calculate D2E/DX2 analytically ! ! A53 A(1,13,2) 100.3474 calculate D2E/DX2 analytically ! ! A54 A(1,13,14) 115.9268 calculate D2E/DX2 analytically ! ! A55 A(1,13,15) 108.2378 calculate D2E/DX2 analytically ! ! A56 A(2,13,14) 115.3354 calculate D2E/DX2 analytically ! ! A57 A(2,13,15) 109.1831 calculate D2E/DX2 analytically ! ! A58 A(14,13,15) 107.4582 calculate D2E/DX2 analytically ! ! A59 A(4,14,13) 111.224 calculate D2E/DX2 analytically ! ! A60 A(5,14,13) 129.907 calculate D2E/DX2 analytically ! ! D1 D(10,1,7,3) -68.7567 calculate D2E/DX2 analytically ! ! D2 D(10,1,7,6) 177.5718 calculate D2E/DX2 analytically ! ! D3 D(13,1,7,3) 39.29 calculate D2E/DX2 analytically ! ! D4 D(13,1,7,6) -74.3816 calculate D2E/DX2 analytically ! ! D5 D(7,1,10,9) 79.5653 calculate D2E/DX2 analytically ! ! D6 D(7,1,10,12) -90.1831 calculate D2E/DX2 analytically ! ! D7 D(13,1,10,9) -20.5639 calculate D2E/DX2 analytically ! ! D8 D(13,1,10,12) 169.6877 calculate D2E/DX2 analytically ! ! D9 D(16,1,10,9) 101.2476 calculate D2E/DX2 analytically ! ! D10 D(16,1,10,12) -68.5008 calculate D2E/DX2 analytically ! ! D11 D(18,1,10,9) -166.9814 calculate D2E/DX2 analytically ! ! D12 D(18,1,10,12) 23.2702 calculate D2E/DX2 analytically ! ! D13 D(7,1,13,2) -77.9153 calculate D2E/DX2 analytically ! ! D14 D(7,1,13,14) 47.0049 calculate D2E/DX2 analytically ! ! D15 D(7,1,13,15) 167.7634 calculate D2E/DX2 analytically ! ! D16 D(10,1,13,2) 27.4838 calculate D2E/DX2 analytically ! ! D17 D(10,1,13,14) 152.404 calculate D2E/DX2 analytically ! ! D18 D(10,1,13,15) -86.8375 calculate D2E/DX2 analytically ! ! D19 D(16,1,13,2) -69.6466 calculate D2E/DX2 analytically ! ! D20 D(16,1,13,14) 55.2735 calculate D2E/DX2 analytically ! ! D21 D(16,1,13,15) 176.0321 calculate D2E/DX2 analytically ! ! D22 D(18,1,13,2) 174.3751 calculate D2E/DX2 analytically ! ! D23 D(18,1,13,14) -60.7047 calculate D2E/DX2 analytically ! ! D24 D(18,1,13,15) 60.0538 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) -179.867 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) 68.8351 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,4) 72.8332 calculate D2E/DX2 analytically ! ! D28 D(13,2,3,7) -38.4646 calculate D2E/DX2 analytically ! ! D29 D(17,2,3,4) -50.6807 calculate D2E/DX2 analytically ! ! D30 D(17,2,3,7) -161.9785 calculate D2E/DX2 analytically ! ! D31 D(3,2,9,10) -70.4156 calculate D2E/DX2 analytically ! ! D32 D(3,2,9,11) 104.3716 calculate D2E/DX2 analytically ! ! D33 D(8,2,9,10) -90.1474 calculate D2E/DX2 analytically ! ! D34 D(8,2,9,11) 84.6398 calculate D2E/DX2 analytically ! ! D35 D(13,2,9,10) 14.4775 calculate D2E/DX2 analytically ! ! D36 D(13,2,9,11) -170.7352 calculate D2E/DX2 analytically ! ! D37 D(17,2,9,10) 175.5459 calculate D2E/DX2 analytically ! ! D38 D(17,2,9,11) -9.6669 calculate D2E/DX2 analytically ! ! D39 D(3,2,13,1) 67.5559 calculate D2E/DX2 analytically ! ! D40 D(3,2,13,14) -57.7676 calculate D2E/DX2 analytically ! ! D41 D(3,2,13,15) -178.8432 calculate D2E/DX2 analytically ! ! D42 D(8,2,13,1) 60.6125 calculate D2E/DX2 analytically ! ! D43 D(8,2,13,14) -64.7111 calculate D2E/DX2 analytically ! ! D44 D(8,2,13,15) 174.2133 calculate D2E/DX2 analytically ! ! D45 D(9,2,13,1) -25.3733 calculate D2E/DX2 analytically ! ! D46 D(9,2,13,14) -150.6968 calculate D2E/DX2 analytically ! ! D47 D(9,2,13,15) 88.2276 calculate D2E/DX2 analytically ! ! D48 D(17,2,13,1) 173.1727 calculate D2E/DX2 analytically ! ! D49 D(17,2,13,14) 47.8492 calculate D2E/DX2 analytically ! ! D50 D(17,2,13,15) -73.2265 calculate D2E/DX2 analytically ! ! D51 D(2,3,4,5) -103.3585 calculate D2E/DX2 analytically ! ! D52 D(2,3,4,14) -37.4791 calculate D2E/DX2 analytically ! ! D53 D(2,3,4,21) 74.6832 calculate D2E/DX2 analytically ! ! D54 D(7,3,4,5) -1.442 calculate D2E/DX2 analytically ! ! D55 D(7,3,4,14) 64.4374 calculate D2E/DX2 analytically ! ! D56 D(7,3,4,21) 176.5998 calculate D2E/DX2 analytically ! ! D57 D(8,3,4,5) 161.0535 calculate D2E/DX2 analytically ! ! D58 D(8,3,4,14) -133.0672 calculate D2E/DX2 analytically ! ! D59 D(8,3,4,21) -20.9048 calculate D2E/DX2 analytically ! ! D60 D(2,3,7,1) -0.6537 calculate D2E/DX2 analytically ! ! D61 D(2,3,7,6) 113.1604 calculate D2E/DX2 analytically ! ! D62 D(2,3,7,16) -107.3787 calculate D2E/DX2 analytically ! ! D63 D(2,3,7,18) 8.3928 calculate D2E/DX2 analytically ! ! D64 D(4,3,7,1) -107.6423 calculate D2E/DX2 analytically ! ! D65 D(4,3,7,6) 6.1718 calculate D2E/DX2 analytically ! ! D66 D(4,3,7,16) 145.6327 calculate D2E/DX2 analytically ! ! D67 D(4,3,7,18) -98.5958 calculate D2E/DX2 analytically ! ! D68 D(8,3,7,1) 90.1454 calculate D2E/DX2 analytically ! ! D69 D(8,3,7,6) -156.0405 calculate D2E/DX2 analytically ! ! D70 D(8,3,7,16) -16.5796 calculate D2E/DX2 analytically ! ! D71 D(8,3,7,18) 99.1919 calculate D2E/DX2 analytically ! ! D72 D(3,4,5,6) -4.0888 calculate D2E/DX2 analytically ! ! D73 D(3,4,5,22) 175.2887 calculate D2E/DX2 analytically ! ! D74 D(21,4,5,6) 177.9116 calculate D2E/DX2 analytically ! ! D75 D(21,4,5,22) -2.7108 calculate D2E/DX2 analytically ! ! D76 D(3,4,14,13) 18.2848 calculate D2E/DX2 analytically ! ! D77 D(21,4,14,13) -103.5808 calculate D2E/DX2 analytically ! ! D78 D(4,5,6,7) 7.5202 calculate D2E/DX2 analytically ! ! D79 D(4,5,6,19) -108.7415 calculate D2E/DX2 analytically ! ! D80 D(4,5,6,20) 132.4924 calculate D2E/DX2 analytically ! ! D81 D(14,5,6,7) -64.742 calculate D2E/DX2 analytically ! ! D82 D(14,5,6,19) 178.9963 calculate D2E/DX2 analytically ! ! D83 D(14,5,6,20) 60.2302 calculate D2E/DX2 analytically ! ! D84 D(22,5,6,7) -171.8777 calculate D2E/DX2 analytically ! ! D85 D(22,5,6,19) 71.8606 calculate D2E/DX2 analytically ! ! D86 D(22,5,6,20) -46.9055 calculate D2E/DX2 analytically ! ! D87 D(6,5,14,13) 53.2341 calculate D2E/DX2 analytically ! ! D88 D(22,5,14,13) 175.513 calculate D2E/DX2 analytically ! ! D89 D(5,6,7,1) 104.7637 calculate D2E/DX2 analytically ! ! D90 D(5,6,7,3) -8.1763 calculate D2E/DX2 analytically ! ! D91 D(5,6,7,16) -149.1354 calculate D2E/DX2 analytically ! ! D92 D(5,6,7,18) 123.5201 calculate D2E/DX2 analytically ! ! D93 D(19,6,7,1) -137.7474 calculate D2E/DX2 analytically ! ! D94 D(19,6,7,3) 109.3126 calculate D2E/DX2 analytically ! ! D95 D(19,6,7,16) -31.6465 calculate D2E/DX2 analytically ! ! D96 D(19,6,7,18) -118.991 calculate D2E/DX2 analytically ! ! D97 D(20,6,7,1) -19.2239 calculate D2E/DX2 analytically ! ! D98 D(20,6,7,3) -132.164 calculate D2E/DX2 analytically ! ! D99 D(20,6,7,16) 86.8769 calculate D2E/DX2 analytically ! ! D100 D(20,6,7,18) -0.4675 calculate D2E/DX2 analytically ! ! D101 D(2,9,10,1) 4.0499 calculate D2E/DX2 analytically ! ! D102 D(2,9,10,12) 173.7934 calculate D2E/DX2 analytically ! ! D103 D(11,9,10,1) -170.7471 calculate D2E/DX2 analytically ! ! D104 D(11,9,10,12) -1.0036 calculate D2E/DX2 analytically ! ! D105 D(1,13,14,4) -74.8106 calculate D2E/DX2 analytically ! ! D106 D(1,13,14,5) -47.1179 calculate D2E/DX2 analytically ! ! D107 D(2,13,14,4) 42.0063 calculate D2E/DX2 analytically ! ! D108 D(2,13,14,5) 69.699 calculate D2E/DX2 analytically ! ! D109 D(15,13,14,4) 164.0125 calculate D2E/DX2 analytically ! ! D110 D(15,13,14,5) -168.2947 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006234 -1.110349 0.438951 2 6 0 1.357275 1.180192 0.428187 3 6 0 -0.653640 0.648721 -0.977419 4 6 0 -1.762027 1.210323 -0.222640 5 6 0 -2.445639 0.232271 0.415401 6 6 0 -1.873956 -1.111084 0.036116 7 6 0 -0.624210 -0.753625 -0.774383 8 1 0 -0.155265 1.167649 -1.784109 9 6 0 2.264856 0.583287 -0.441789 10 6 0 2.100748 -0.811708 -0.402379 11 1 0 2.931837 1.115085 -1.113952 12 1 0 2.607915 -1.521894 -1.047510 13 6 0 0.810833 0.107020 1.322889 14 1 0 -0.206022 0.274744 1.687412 15 1 0 1.465758 0.002032 2.205107 16 1 0 -0.316311 -1.430003 -1.563344 17 1 0 1.303474 2.239847 0.652822 18 1 0 0.799191 -2.114944 0.799657 19 1 0 -2.573936 -1.657487 -0.615854 20 1 0 -1.691385 -1.764287 0.899600 21 1 0 -1.975863 2.273736 -0.162735 22 1 0 -3.272239 0.365231 1.105303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317310 0.000000 3 C 2.802787 2.510372 0.000000 4 C 3.672396 3.186617 1.453826 0.000000 5 C 3.703864 3.919295 2.307518 1.353147 0.000000 6 C 2.908225 3.980517 2.369248 2.338464 1.508404 7 C 2.063439 3.018626 1.417273 2.335838 2.388552 8 H 3.388267 2.679960 1.080931 2.240913 3.310376 9 C 2.286533 1.391710 2.967962 4.081297 4.800703 10 C 1.412439 2.282599 3.170201 4.363708 4.735852 11 H 3.327463 2.204921 3.618257 4.778689 5.659994 12 H 2.223582 3.323109 3.918447 5.219369 5.545774 13 C 1.517075 1.500263 2.780205 3.197741 3.382873 14 H 2.224118 2.202131 2.727920 2.635291 2.575985 15 H 2.137255 2.134777 3.877954 4.215747 4.307561 16 H 2.420845 3.685133 2.185908 3.295285 3.348526 17 H 3.370149 1.084539 3.003275 3.350172 4.259411 18 H 1.087284 3.362643 3.592570 4.319992 4.023182 19 H 3.772213 4.959523 3.022724 3.006351 2.156648 20 H 2.813713 4.264565 3.228424 3.180050 2.188514 21 H 4.550490 3.557364 2.247812 1.086352 2.173134 22 H 4.574570 4.749215 3.357850 2.181365 1.084855 6 7 8 9 10 6 C 0.000000 7 C 1.531845 0.000000 8 H 3.385224 2.220529 0.000000 9 C 4.497672 3.200727 2.828478 0.000000 10 C 4.010009 2.750847 3.304032 1.405167 0.000000 11 H 5.419791 4.031483 3.159442 1.086037 2.215756 12 H 4.629274 3.333387 3.925733 2.217290 1.085254 13 C 3.216777 2.683022 3.422238 2.335616 2.341899 14 H 2.725675 2.700529 3.584873 3.276268 3.296785 15 H 4.134881 3.717034 4.460967 2.825327 2.804348 16 H 2.255269 1.083858 2.611986 3.460296 2.751782 17 H 4.658876 3.835851 3.035813 2.206042 3.325821 18 H 2.955748 2.521282 4.285120 3.312071 2.199401 19 H 1.101632 2.154885 3.898228 5.335286 4.755374 20 H 1.098003 2.227671 4.261245 4.791896 4.121023 21 H 3.392187 3.371349 2.677099 4.573750 5.118218 22 H 2.297360 3.434693 4.325286 5.753300 5.703269 11 12 13 14 15 11 H 0.000000 12 H 2.657630 0.000000 13 C 3.384235 3.391409 0.000000 14 H 4.289519 4.315779 1.093162 0.000000 15 H 3.795316 3.769137 1.103747 1.771222 0.000000 16 H 4.150890 2.970796 3.458791 3.672294 4.407688 17 H 2.652950 4.329364 2.289244 2.685253 2.728322 18 H 4.317773 2.652398 2.282768 2.740287 2.627011 19 H 6.184561 5.201566 4.281223 3.826953 5.199130 20 H 5.806837 4.725883 3.153103 2.642839 3.846009 21 H 5.131550 6.016698 3.829806 3.248284 4.755215 22 H 6.631586 6.540035 4.097010 3.122295 4.877509 16 17 18 19 20 16 H 0.000000 17 H 4.582891 0.000000 18 H 2.701345 4.386350 0.000000 19 H 2.458934 5.642079 3.686587 0.000000 20 H 2.840540 5.006313 2.517125 1.756959 0.000000 21 H 4.293425 3.379398 5.280874 4.002190 4.185106 22 H 4.368301 4.965488 4.777157 2.746160 2.660124 21 22 21 H 0.000000 22 H 2.632661 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.006234 -1.110349 0.438951 2 6 0 1.357275 1.180192 0.428187 3 6 0 -0.653640 0.648721 -0.977419 4 6 0 -1.762027 1.210323 -0.222640 5 6 0 -2.445639 0.232271 0.415401 6 6 0 -1.873956 -1.111084 0.036116 7 6 0 -0.624210 -0.753625 -0.774383 8 1 0 -0.155265 1.167649 -1.784109 9 6 0 2.264856 0.583287 -0.441789 10 6 0 2.100748 -0.811708 -0.402379 11 1 0 2.931837 1.115085 -1.113952 12 1 0 2.607915 -1.521894 -1.047510 13 6 0 0.810833 0.107020 1.322889 14 1 0 -0.206022 0.274744 1.687412 15 1 0 1.465758 0.002032 2.205107 16 1 0 -0.316311 -1.430003 -1.563344 17 1 0 1.303474 2.239847 0.652822 18 1 0 0.799191 -2.114944 0.799657 19 1 0 -2.573936 -1.657487 -0.615854 20 1 0 -1.691385 -1.764287 0.899600 21 1 0 -1.975863 2.273736 -0.162735 22 1 0 -3.272239 0.365231 1.105303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7050783 1.1682489 1.0559106 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 512.3730610422 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Initial guess read from the checkpoint file: C:\G09W\Scratch\gxx.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -388.166729283 A.U. after 1 cycles Convg = 0.3783D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 174 NOA= 36 NOB= 36 NVA= 138 NVB= 138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 7.20D-15 1.45D-09 XBig12= 3.00D+02 1.52D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.20D-15 1.45D-09 XBig12= 4.03D+01 9.28D-01. 66 vectors produced by pass 2 Test12= 7.20D-15 1.45D-09 XBig12= 2.48D-01 6.06D-02. 66 vectors produced by pass 3 Test12= 7.20D-15 1.45D-09 XBig12= 4.58D-04 2.29D-03. 66 vectors produced by pass 4 Test12= 7.20D-15 1.45D-09 XBig12= 4.57D-07 6.93D-05. 40 vectors produced by pass 5 Test12= 7.20D-15 1.45D-09 XBig12= 3.27D-10 1.70D-06. 3 vectors produced by pass 6 Test12= 7.20D-15 1.45D-09 XBig12= 2.50D-13 4.92D-08. Inverted reduced A of dimension 373 with in-core refinement. Isotropic polarizability for W= 0.000000 108.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19016 -10.18513 -10.18432 -10.18201 -10.17700 Alpha occ. eigenvalues -- -10.17684 -10.17648 -10.17440 -10.17349 -10.16908 Alpha occ. eigenvalues -- -0.85612 -0.83116 -0.70408 -0.69439 -0.68942 Alpha occ. eigenvalues -- -0.67887 -0.54899 -0.54093 -0.52263 -0.51515 Alpha occ. eigenvalues -- -0.50291 -0.49651 -0.45189 -0.40340 -0.38341 Alpha occ. eigenvalues -- -0.37436 -0.36628 -0.36233 -0.35707 -0.35366 Alpha occ. eigenvalues -- -0.34390 -0.33719 -0.30054 -0.27344 -0.23378 Alpha occ. eigenvalues -- -0.17421 Alpha virt. eigenvalues -- -0.02468 0.02277 0.06238 0.10432 0.12753 Alpha virt. eigenvalues -- 0.12811 0.14269 0.15409 0.16201 0.16779 Alpha virt. eigenvalues -- 0.17038 0.17564 0.18383 0.18610 0.20619 Alpha virt. eigenvalues -- 0.21259 0.22707 0.23138 0.23838 0.25776 Alpha virt. eigenvalues -- 0.31384 0.33258 0.36174 0.37144 0.41427 Alpha virt. eigenvalues -- 0.43897 0.51568 0.53658 0.54860 0.55717 Alpha virt. eigenvalues -- 0.56228 0.58179 0.58796 0.59179 0.60318 Alpha virt. eigenvalues -- 0.60861 0.61891 0.62506 0.64846 0.65928 Alpha virt. eigenvalues -- 0.66703 0.67627 0.69633 0.72145 0.74933 Alpha virt. eigenvalues -- 0.78700 0.78862 0.79694 0.82847 0.84093 Alpha virt. eigenvalues -- 0.84591 0.85160 0.85846 0.86897 0.88186 Alpha virt. eigenvalues -- 0.88334 0.89074 0.90024 0.92104 0.93179 Alpha virt. eigenvalues -- 0.94589 0.95719 0.97188 0.99670 1.03954 Alpha virt. eigenvalues -- 1.06812 1.11744 1.13860 1.15413 1.19268 Alpha virt. eigenvalues -- 1.22336 1.26494 1.35175 1.37889 1.40151 Alpha virt. eigenvalues -- 1.43290 1.44220 1.45404 1.47569 1.48621 Alpha virt. eigenvalues -- 1.51624 1.53978 1.61563 1.64257 1.68041 Alpha virt. eigenvalues -- 1.73997 1.80400 1.84706 1.87249 1.87857 Alpha virt. eigenvalues -- 1.91577 1.95206 1.96135 1.97311 2.00741 Alpha virt. eigenvalues -- 2.02400 2.04654 2.06276 2.09711 2.12570 Alpha virt. eigenvalues -- 2.13779 2.14695 2.20666 2.22857 2.25213 Alpha virt. eigenvalues -- 2.27917 2.29891 2.32217 2.36112 2.39337 Alpha virt. eigenvalues -- 2.41877 2.44754 2.46311 2.47053 2.52411 Alpha virt. eigenvalues -- 2.52991 2.62105 2.63073 2.64181 2.66724 Alpha virt. eigenvalues -- 2.69882 2.71316 2.72541 2.75047 2.93588 Alpha virt. eigenvalues -- 2.95426 2.97366 2.98742 4.17943 4.19437 Alpha virt. eigenvalues -- 4.20643 4.24926 4.36053 4.43096 4.52629 Alpha virt. eigenvalues -- 4.56653 4.58984 4.67797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061788 -0.080553 -0.027391 -0.002749 0.001695 -0.009337 2 C -0.080553 5.031510 0.074722 -0.003671 -0.002923 0.000404 3 C -0.027391 0.074722 4.984023 0.446406 -0.044013 -0.077090 4 C -0.002749 -0.003671 0.446406 4.820579 0.644410 -0.062314 5 C 0.001695 -0.002923 -0.044013 0.644410 4.992819 0.370941 6 C -0.009337 0.000404 -0.077090 -0.062314 0.370941 5.100141 7 C 0.122101 -0.016140 0.524150 -0.040646 -0.078805 0.364565 8 H 0.001387 -0.007185 0.367792 -0.044351 0.004876 0.007447 9 C -0.043356 0.551320 0.005458 0.000109 -0.000097 0.000579 10 C 0.523569 -0.047333 -0.027239 0.000630 0.000273 0.000950 11 H 0.006505 -0.053995 0.000045 -0.000030 0.000000 0.000003 12 H -0.052194 0.006509 -0.000295 0.000003 0.000003 -0.000037 13 C 0.374631 0.385601 -0.007864 -0.008194 -0.006459 -0.004867 14 H -0.027869 -0.031100 -0.010732 0.008225 0.014702 0.000020 15 H -0.030637 -0.034416 0.002846 0.000115 -0.000380 -0.000012 16 H -0.021648 0.000978 -0.037875 0.005499 0.004060 -0.046114 17 H 0.004928 0.365123 -0.006938 0.000593 0.000092 0.000008 18 H 0.358763 0.005096 0.001914 0.000055 -0.000213 -0.001263 19 H 0.001890 -0.000085 0.000996 -0.002355 -0.029760 0.355675 20 H -0.004812 0.000273 0.004461 0.002268 -0.030088 0.355475 21 H -0.000027 0.000068 -0.050262 0.363580 -0.053541 0.008128 22 H 0.000015 -0.000008 0.006031 -0.039295 0.361727 -0.048642 7 8 9 10 11 12 1 C 0.122101 0.001387 -0.043356 0.523569 0.006505 -0.052194 2 C -0.016140 -0.007185 0.551320 -0.047333 -0.053995 0.006509 3 C 0.524150 0.367792 0.005458 -0.027239 0.000045 -0.000295 4 C -0.040646 -0.044351 0.000109 0.000630 -0.000030 0.000003 5 C -0.078805 0.004876 -0.000097 0.000273 0.000000 0.000003 6 C 0.364565 0.007447 0.000579 0.000950 0.000003 -0.000037 7 C 5.080373 -0.047622 -0.015841 -0.027088 -0.000089 -0.000858 8 H -0.047622 0.590222 -0.001278 0.001587 0.000511 0.000010 9 C -0.015841 -0.001278 4.864207 0.519927 0.365396 -0.048786 10 C -0.027088 0.001587 0.519927 4.955551 -0.051903 0.366005 11 H -0.000089 0.000511 0.365396 -0.051903 0.614013 -0.003484 12 H -0.000858 0.000010 -0.048786 0.366005 -0.003484 0.610761 13 C -0.014958 0.000002 -0.066431 -0.072906 0.007321 0.006772 14 H -0.009947 0.000232 0.004220 0.005174 -0.000134 -0.000121 15 H 0.003950 -0.000020 -0.001455 -0.000640 -0.000186 -0.000207 16 H 0.373210 -0.003512 0.000251 -0.005685 0.000000 0.001192 17 H 0.000527 0.000135 -0.044295 0.007535 -0.004035 -0.000134 18 H -0.018338 -0.000062 0.007659 -0.041986 -0.000130 -0.003704 19 H -0.027989 -0.000146 -0.000022 0.000038 0.000000 0.000002 20 H -0.035088 -0.000147 0.000006 0.000214 0.000000 0.000000 21 H 0.005837 -0.002058 0.000050 -0.000008 0.000000 0.000000 22 H 0.004461 -0.000156 0.000001 0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.374631 -0.027869 -0.030637 -0.021648 0.004928 0.358763 2 C 0.385601 -0.031100 -0.034416 0.000978 0.365123 0.005096 3 C -0.007864 -0.010732 0.002846 -0.037875 -0.006938 0.001914 4 C -0.008194 0.008225 0.000115 0.005499 0.000593 0.000055 5 C -0.006459 0.014702 -0.000380 0.004060 0.000092 -0.000213 6 C -0.004867 0.000020 -0.000012 -0.046114 0.000008 -0.001263 7 C -0.014958 -0.009947 0.003950 0.373210 0.000527 -0.018338 8 H 0.000002 0.000232 -0.000020 -0.003512 0.000135 -0.000062 9 C -0.066431 0.004220 -0.001455 0.000251 -0.044295 0.007659 10 C -0.072906 0.005174 -0.000640 -0.005685 0.007535 -0.041986 11 H 0.007321 -0.000134 -0.000186 0.000000 -0.004035 -0.000130 12 H 0.006772 -0.000121 -0.000207 0.001192 -0.000134 -0.003704 13 C 5.084546 0.356238 0.352865 0.002030 -0.047090 -0.043755 14 H 0.356238 0.567724 -0.036604 0.000282 -0.000516 -0.000591 15 H 0.352865 -0.036604 0.585883 -0.000055 0.000248 -0.000364 16 H 0.002030 0.000282 -0.000055 0.591859 -0.000019 -0.000301 17 H -0.047090 -0.000516 0.000248 -0.000019 0.601274 -0.000158 18 H -0.043755 -0.000591 -0.000364 -0.000301 -0.000158 0.608709 19 H 0.000139 0.000221 0.000000 -0.002410 0.000001 -0.000118 20 H 0.000878 -0.000042 -0.000203 0.001586 0.000001 0.003433 21 H -0.000093 0.000186 -0.000003 -0.000143 0.000309 0.000002 22 H -0.000006 -0.000031 -0.000001 -0.000110 0.000000 0.000002 19 20 21 22 1 C 0.001890 -0.004812 -0.000027 0.000015 2 C -0.000085 0.000273 0.000068 -0.000008 3 C 0.000996 0.004461 -0.050262 0.006031 4 C -0.002355 0.002268 0.363580 -0.039295 5 C -0.029760 -0.030088 -0.053541 0.361727 6 C 0.355675 0.355475 0.008128 -0.048642 7 C -0.027989 -0.035088 0.005837 0.004461 8 H -0.000146 -0.000147 -0.002058 -0.000156 9 C -0.000022 0.000006 0.000050 0.000001 10 C 0.000038 0.000214 -0.000008 0.000002 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000002 0.000000 0.000000 0.000000 13 C 0.000139 0.000878 -0.000093 -0.000006 14 H 0.000221 -0.000042 0.000186 -0.000031 15 H 0.000000 -0.000203 -0.000003 -0.000001 16 H -0.002410 0.001586 -0.000143 -0.000110 17 H 0.000001 0.000001 0.000309 0.000000 18 H -0.000118 0.003433 0.000002 0.000002 19 H 0.579375 -0.036789 -0.000191 0.000795 20 H -0.036789 0.590089 -0.000158 0.000154 21 H -0.000191 -0.000158 0.610685 -0.004080 22 H 0.000795 0.000154 -0.004080 0.594275 Mulliken atomic charges: 1 1 C -0.156698 2 C -0.144193 3 C -0.129145 4 C -0.088868 5 C -0.149318 6 C -0.314663 7 C -0.145764 8 H 0.132338 9 C -0.097621 10 C -0.106668 11 H 0.120192 12 H 0.118564 13 C -0.298401 14 H 0.160465 15 H 0.159275 16 H 0.136927 17 H 0.122413 18 H 0.125352 19 H 0.160734 20 H 0.148491 21 H 0.121719 22 H 0.124868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031346 2 C -0.021780 3 C 0.003193 4 C 0.032851 5 C -0.024450 6 C -0.005438 7 C -0.008837 9 C 0.022571 10 C 0.011896 13 C 0.021340 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126339 2 C 0.040590 3 C -0.017517 4 C 0.050634 5 C -0.111589 6 C 0.037223 7 C 0.029780 8 H -0.002288 9 C -0.006238 10 C -0.171328 11 H 0.022457 12 H 0.038124 13 C -0.050966 14 H 0.035578 15 H -0.005410 16 H -0.027607 17 H -0.004021 18 H -0.006450 19 H -0.018942 20 H -0.001508 21 H 0.015614 22 H 0.027526 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.119889 2 C 0.036569 3 C -0.019805 4 C 0.066248 5 C -0.084063 6 C 0.016773 7 C 0.002173 8 H 0.000000 9 C 0.016219 10 C -0.133205 11 H 0.000000 12 H 0.000000 13 C -0.020798 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1272.7301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2426 Y= -0.2849 Z= 0.0954 Tot= 0.3862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9846 YY= -56.3676 ZZ= -59.0380 XY= 0.9440 XZ= -2.6383 YZ= 0.0727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1879 YY= 2.4291 ZZ= -0.2413 XY= 0.9440 XZ= -2.6383 YZ= 0.0727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0556 YYY= 2.2608 ZZZ= 0.9047 XYY= -0.9594 XXY= -0.3299 XXZ= -0.9764 XZZ= 2.7031 YZZ= -1.1571 YYZ= -1.4783 XYZ= -0.5808 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1082.7020 YYYY= -387.9022 ZZZZ= -275.4565 XXXY= 8.2375 XXXZ= -37.0061 YYYX= -2.6445 YYYZ= 0.8365 ZZZX= -2.7010 ZZZY= -0.9006 XXYY= -236.7621 XXZZ= -219.0254 YYZZ= -110.6347 XXYZ= 4.3926 YYXZ= -2.8425 ZZXY= 2.2669 N-N= 5.123730610422D+02 E-N=-1.923120316048D+03 KE= 3.843523759752D+02 Exact polarizability: 142.763 1.008 101.072 -7.612 -0.660 80.200 Approx polarizability: 261.585 0.492 181.488 -11.852 -4.367 131.998 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 --- -456.7011 -7.9530 -0.0007 0.0002 0.0009 13.2705 Low frequencies --- 25.9932 122.9970 149.2038 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -456.6980 122.9752 149.1229 Red. masses -- 9.1380 3.2114 4.1439 Frc consts -- 1.1230 0.0286 0.0543 IR Inten -- 2.8446 0.1232 0.4579 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 -0.08 0.26 -0.08 0.07 0.08 -0.15 0.08 -0.14 2 6 0.25 0.02 0.14 0.12 0.04 -0.09 0.28 0.04 0.19 3 6 -0.24 -0.11 -0.20 -0.04 0.10 0.07 -0.12 -0.04 -0.09 4 6 -0.05 0.00 0.02 -0.07 -0.03 0.13 -0.12 -0.04 -0.13 5 6 -0.04 0.01 0.04 -0.04 -0.14 0.00 -0.04 -0.03 0.00 6 6 -0.07 0.03 -0.03 0.01 -0.07 -0.15 0.03 -0.02 0.11 7 6 -0.38 0.09 -0.32 0.03 0.08 -0.04 0.02 -0.02 0.06 8 1 0.08 0.04 0.09 -0.09 0.19 0.10 -0.01 -0.04 -0.02 9 6 0.01 0.07 0.03 0.07 -0.11 -0.05 0.14 0.00 0.08 10 6 0.02 -0.05 0.06 -0.04 -0.10 0.07 -0.07 0.02 -0.09 11 1 -0.07 0.05 -0.07 0.12 -0.23 -0.09 0.24 -0.02 0.16 12 1 0.00 -0.02 0.00 -0.10 -0.20 0.14 -0.18 0.02 -0.17 13 6 0.04 0.00 -0.01 0.03 0.16 -0.01 0.03 0.02 0.00 14 1 -0.03 -0.04 -0.19 0.05 0.26 -0.01 0.03 0.17 -0.05 15 1 -0.14 0.12 0.14 0.03 0.15 -0.01 -0.06 -0.23 0.04 16 1 0.13 -0.10 0.07 0.11 0.17 -0.08 -0.05 -0.05 0.05 17 1 0.10 0.02 0.06 0.23 0.06 -0.18 0.40 0.03 0.27 18 1 0.09 -0.07 0.04 -0.17 0.12 0.17 -0.17 0.08 -0.16 19 1 -0.17 -0.01 0.10 0.05 0.01 -0.26 0.07 -0.11 0.14 20 1 0.11 0.05 -0.06 -0.02 -0.18 -0.23 0.07 0.05 0.15 21 1 0.03 0.02 0.07 -0.11 -0.05 0.25 -0.20 -0.05 -0.24 22 1 0.03 0.01 0.11 -0.07 -0.25 0.00 -0.03 -0.01 0.01 4 5 6 A A A Frequencies -- 186.4311 252.4702 290.4238 Red. masses -- 3.7960 3.0325 3.5096 Frc consts -- 0.0777 0.1139 0.1744 IR Inten -- 0.0528 0.0699 0.7519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.04 -0.05 -0.04 0.06 0.05 -0.01 -0.03 0.12 2 6 -0.05 0.03 -0.01 0.07 0.06 0.10 -0.02 -0.04 0.09 3 6 -0.05 -0.03 -0.16 0.06 -0.12 -0.01 0.02 0.09 -0.06 4 6 0.12 -0.02 0.05 0.15 -0.04 0.02 -0.04 0.01 -0.10 5 6 0.25 -0.01 0.21 0.05 0.01 0.00 0.09 -0.03 -0.02 6 6 0.09 -0.02 0.00 -0.13 -0.03 -0.12 0.21 0.02 0.03 7 6 -0.01 -0.03 -0.14 0.00 -0.12 0.03 0.10 0.10 -0.06 8 1 -0.08 -0.02 -0.17 0.16 -0.14 0.05 0.01 0.13 -0.04 9 6 0.01 -0.01 0.08 -0.10 0.06 -0.06 -0.20 -0.04 -0.09 10 6 -0.03 0.00 0.07 -0.14 0.06 -0.08 -0.17 -0.05 -0.04 11 1 0.10 -0.03 0.15 -0.18 0.06 -0.14 -0.38 -0.04 -0.26 12 1 0.01 -0.02 0.13 -0.27 0.07 -0.20 -0.33 -0.05 -0.17 13 6 -0.19 0.05 -0.07 0.07 0.06 0.09 0.02 -0.03 0.12 14 1 -0.21 0.09 -0.17 0.09 0.09 0.13 0.03 -0.02 0.14 15 1 -0.29 0.02 0.00 0.10 -0.01 0.06 0.03 -0.02 0.11 16 1 -0.03 -0.05 -0.13 0.02 -0.16 0.07 0.17 0.10 -0.02 17 1 -0.05 0.03 -0.03 0.10 0.06 0.11 0.02 -0.04 0.09 18 1 -0.18 0.05 -0.04 0.01 0.07 0.09 -0.08 -0.03 0.09 19 1 -0.06 0.12 0.04 -0.14 0.21 -0.31 0.22 -0.13 0.14 20 1 0.16 -0.14 -0.10 -0.34 -0.22 -0.22 0.37 0.11 0.07 21 1 0.16 -0.01 0.11 0.29 -0.02 0.08 -0.17 -0.01 -0.16 22 1 0.41 0.00 0.39 0.09 0.07 0.03 0.10 -0.08 0.01 7 8 9 A A A Frequencies -- 395.1667 473.8312 545.9604 Red. masses -- 2.0652 1.9076 3.2132 Frc consts -- 0.1900 0.2523 0.5643 IR Inten -- 1.7700 3.2077 4.0173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.09 -0.02 0.03 0.06 0.00 0.08 2 6 0.02 0.03 0.01 0.07 -0.02 0.03 -0.10 0.02 -0.10 3 6 0.08 -0.02 0.05 0.05 0.01 0.09 0.14 0.02 0.12 4 6 0.13 -0.01 0.12 -0.01 0.00 -0.01 -0.06 -0.04 -0.10 5 6 -0.07 -0.02 -0.14 0.00 0.00 0.03 0.06 -0.01 0.07 6 6 0.04 -0.04 0.06 0.01 0.01 0.01 -0.01 -0.02 0.01 7 6 -0.06 -0.02 -0.08 0.06 0.01 0.09 -0.10 0.00 -0.08 8 1 0.11 0.01 0.09 0.10 0.01 0.13 0.18 0.00 0.13 9 6 0.00 0.01 0.00 -0.01 0.00 -0.06 0.15 -0.02 0.15 10 6 -0.06 0.01 -0.03 -0.01 -0.01 -0.07 -0.17 0.02 -0.15 11 1 0.02 -0.01 0.01 -0.07 0.02 -0.10 0.36 -0.05 0.34 12 1 -0.11 0.01 -0.06 -0.07 0.00 -0.12 -0.36 0.04 -0.33 13 6 -0.06 0.04 -0.03 -0.17 0.01 -0.09 0.02 0.04 0.00 14 1 -0.08 0.06 -0.09 -0.32 0.03 -0.51 0.03 -0.07 0.09 15 1 -0.13 0.01 0.01 -0.57 0.10 0.22 0.13 0.22 -0.06 16 1 -0.05 -0.03 -0.07 0.07 0.01 0.10 -0.02 0.00 -0.04 17 1 0.05 0.03 0.01 0.07 -0.02 0.03 -0.03 0.01 -0.04 18 1 -0.07 0.03 -0.03 0.10 -0.02 0.03 0.02 -0.01 0.02 19 1 0.08 -0.44 0.37 0.04 0.13 -0.13 -0.13 0.06 0.07 20 1 0.29 0.33 0.29 -0.12 -0.11 -0.05 0.08 -0.10 -0.07 21 1 0.27 0.01 0.29 -0.07 -0.01 -0.10 -0.21 -0.06 -0.28 22 1 -0.11 -0.01 -0.18 -0.06 -0.01 -0.05 -0.01 0.00 -0.03 10 11 12 A A A Frequencies -- 595.6433 704.9082 741.1010 Red. masses -- 2.8500 1.2947 1.2923 Frc consts -- 0.5957 0.3791 0.4182 IR Inten -- 2.6021 29.6546 22.5025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.07 -0.01 0.00 -0.01 0.03 -0.03 0.02 2 6 0.07 0.02 0.05 0.00 0.01 0.00 -0.03 0.06 0.00 3 6 0.16 0.02 0.16 -0.03 -0.04 -0.02 0.01 0.00 0.01 4 6 -0.04 -0.04 -0.10 0.05 -0.01 0.08 0.00 0.00 0.00 5 6 0.06 -0.01 0.08 0.00 0.02 0.05 0.01 -0.01 -0.01 6 6 -0.04 -0.03 0.02 0.07 0.05 0.03 0.01 -0.01 0.00 7 6 -0.13 -0.02 -0.13 0.02 -0.01 -0.03 0.00 0.01 0.02 8 1 0.30 0.07 0.29 -0.11 0.02 -0.04 -0.03 -0.03 -0.04 9 6 -0.08 0.02 -0.10 -0.01 0.00 0.01 -0.09 -0.01 -0.02 10 6 0.08 0.01 0.11 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 11 1 -0.20 0.01 -0.23 0.00 -0.01 0.01 0.23 -0.04 0.27 12 1 0.27 -0.03 0.30 -0.04 0.01 -0.02 0.22 -0.03 0.21 13 6 0.01 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.09 14 1 0.04 0.11 0.02 0.02 -0.01 0.05 0.03 -0.10 0.07 15 1 0.01 -0.20 -0.04 0.06 -0.02 -0.06 0.14 0.08 -0.19 16 1 -0.13 0.04 -0.18 0.02 -0.08 0.03 0.03 0.01 0.03 17 1 0.05 0.03 0.02 -0.02 0.01 0.00 0.62 -0.01 0.53 18 1 -0.06 0.03 -0.03 -0.06 0.00 -0.03 -0.02 0.00 0.06 19 1 -0.22 0.02 0.17 0.00 0.24 -0.06 0.02 0.01 -0.03 20 1 0.13 -0.07 -0.04 0.01 -0.13 -0.10 -0.03 -0.02 0.00 21 1 -0.22 -0.07 -0.33 -0.15 -0.03 -0.29 0.01 0.00 0.01 22 1 -0.07 0.03 -0.09 -0.58 -0.07 -0.63 0.03 0.00 0.00 13 14 15 A A A Frequencies -- 769.4995 799.5492 801.0002 Red. masses -- 1.8173 2.2383 2.3982 Frc consts -- 0.6340 0.8430 0.9066 IR Inten -- 5.1899 27.2435 20.9708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.01 -0.04 -0.04 0.05 0.07 -0.05 2 6 0.02 0.07 0.00 -0.01 0.11 0.01 -0.07 0.03 0.00 3 6 -0.06 -0.08 0.05 0.05 0.06 -0.06 -0.03 -0.08 0.07 4 6 -0.04 0.01 0.00 0.05 -0.04 -0.02 -0.06 0.03 0.00 5 6 -0.04 0.03 0.01 0.04 -0.05 -0.03 -0.05 0.05 0.03 6 6 0.08 0.08 -0.04 -0.05 -0.07 0.06 0.03 0.06 -0.05 7 6 0.06 -0.04 0.00 -0.06 0.11 0.09 0.07 -0.11 -0.09 8 1 0.48 0.13 0.53 0.12 0.01 -0.05 -0.07 0.00 0.10 9 6 -0.03 0.03 0.04 -0.05 -0.01 0.09 -0.06 -0.08 0.05 10 6 -0.07 -0.01 0.03 0.06 -0.07 0.09 0.16 -0.09 -0.01 11 1 0.00 -0.06 -0.01 -0.27 -0.08 -0.19 -0.18 0.01 -0.01 12 1 0.00 0.03 0.04 -0.35 0.16 -0.49 -0.29 0.06 -0.54 13 6 0.01 -0.01 -0.13 0.04 0.00 -0.11 0.00 0.08 0.07 14 1 0.08 -0.03 0.05 0.05 -0.09 -0.06 -0.06 -0.07 -0.01 15 1 0.15 -0.09 -0.24 0.07 0.03 -0.13 -0.06 0.15 0.12 16 1 0.18 -0.10 0.11 0.04 0.06 0.19 -0.01 -0.04 -0.18 17 1 -0.29 0.08 -0.15 -0.06 0.11 -0.01 0.42 0.03 0.16 18 1 -0.07 -0.04 0.04 -0.42 0.00 -0.18 -0.25 0.11 -0.13 19 1 0.11 0.05 -0.05 0.03 -0.01 -0.08 -0.05 0.00 0.09 20 1 0.05 0.09 -0.03 -0.12 -0.15 0.02 0.07 0.15 0.00 21 1 0.14 0.05 0.03 -0.05 -0.07 0.06 0.10 0.06 -0.04 22 1 0.10 -0.07 0.20 0.02 0.09 -0.08 0.02 -0.05 0.14 16 17 18 A A A Frequencies -- 813.6643 822.3459 843.9710 Red. masses -- 5.0609 1.8901 2.0745 Frc consts -- 1.9741 0.7531 0.8706 IR Inten -- 18.1273 4.9161 1.6057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.04 -0.11 0.06 0.04 -0.04 -0.05 2 6 0.00 0.02 0.01 0.05 0.04 -0.02 0.02 0.11 0.10 3 6 -0.20 -0.03 0.13 0.03 -0.02 0.08 0.04 0.01 0.03 4 6 -0.03 0.35 0.01 -0.03 0.03 0.01 0.01 -0.01 0.01 5 6 0.29 0.01 -0.15 -0.02 0.02 -0.01 -0.03 0.00 -0.02 6 6 0.05 -0.22 -0.05 0.03 0.02 -0.02 0.01 0.02 0.01 7 6 -0.10 -0.09 0.09 0.02 -0.06 -0.05 0.00 -0.01 -0.02 8 1 0.09 -0.28 0.16 -0.52 -0.23 -0.41 -0.33 -0.13 -0.30 9 6 -0.01 -0.01 0.03 0.06 0.06 -0.01 -0.09 -0.08 0.12 10 6 0.01 -0.02 -0.02 -0.04 0.08 0.12 -0.02 -0.09 -0.12 11 1 -0.02 -0.01 0.02 -0.06 -0.09 -0.24 -0.13 -0.07 0.09 12 1 0.02 0.01 -0.06 -0.29 0.17 -0.19 0.40 -0.03 0.14 13 6 0.01 0.02 -0.01 0.03 -0.06 -0.08 0.04 0.09 -0.04 14 1 0.01 0.01 -0.01 0.04 0.04 -0.11 0.03 0.05 -0.05 15 1 -0.02 -0.01 0.01 -0.02 -0.04 -0.04 -0.02 -0.08 -0.01 16 1 0.02 0.19 -0.10 -0.15 0.08 -0.24 -0.21 0.08 -0.19 17 1 -0.10 0.04 -0.11 0.01 0.00 0.17 -0.29 0.18 -0.32 18 1 0.08 0.00 0.08 0.05 -0.11 0.10 0.23 0.03 0.28 19 1 -0.12 -0.14 0.08 0.02 0.03 -0.01 0.05 0.05 -0.05 20 1 -0.04 -0.09 0.07 -0.03 0.04 0.01 -0.04 -0.02 -0.01 21 1 -0.22 0.31 -0.06 -0.03 0.04 -0.07 -0.05 -0.02 -0.07 22 1 0.02 -0.23 -0.42 0.10 -0.04 0.15 0.07 0.01 0.10 19 20 21 A A A Frequencies -- 892.2573 921.7490 932.3638 Red. masses -- 1.8818 1.7453 1.7189 Frc consts -- 0.8827 0.8737 0.8804 IR Inten -- 5.5750 1.9724 5.8483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.03 0.01 0.14 0.04 0.01 0.00 0.01 2 6 0.01 -0.02 -0.02 0.00 -0.11 0.07 0.01 0.00 -0.01 3 6 0.04 -0.07 0.08 0.01 0.01 0.01 -0.06 0.01 0.02 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.10 0.01 0.04 5 6 -0.03 -0.03 -0.08 -0.01 0.00 -0.01 -0.10 0.07 -0.04 6 6 0.15 0.07 0.03 0.00 0.00 0.01 0.02 -0.13 0.08 7 6 -0.14 0.03 0.03 -0.01 0.00 0.00 0.05 0.01 -0.06 8 1 -0.09 -0.33 -0.17 -0.04 -0.02 -0.05 0.03 0.16 0.17 9 6 0.00 0.02 -0.02 0.03 -0.02 0.00 -0.01 0.01 -0.03 10 6 -0.01 -0.02 0.00 0.05 -0.02 -0.01 0.00 0.00 0.01 11 1 0.01 0.06 0.02 -0.17 0.17 -0.05 0.13 0.01 0.12 12 1 0.02 -0.13 0.15 -0.26 -0.12 -0.14 -0.07 -0.02 -0.02 13 6 -0.04 -0.01 0.04 -0.09 0.01 -0.12 -0.02 0.00 0.02 14 1 -0.02 -0.05 0.11 0.06 -0.03 0.28 -0.01 -0.03 0.07 15 1 0.04 -0.05 -0.02 0.27 -0.22 -0.40 0.04 0.03 -0.01 16 1 -0.08 -0.09 0.17 0.00 0.00 0.00 0.00 0.22 -0.27 17 1 -0.01 -0.01 -0.10 -0.12 -0.14 0.12 -0.02 0.01 -0.07 18 1 -0.36 0.04 -0.38 0.22 0.26 0.48 -0.03 -0.02 -0.08 19 1 0.26 0.28 -0.29 0.01 0.01 -0.02 0.10 0.03 -0.15 20 1 -0.08 -0.19 -0.13 -0.02 -0.03 -0.01 -0.10 -0.33 -0.04 21 1 0.04 0.01 0.01 -0.04 0.00 -0.01 -0.11 0.00 -0.54 22 1 0.19 -0.15 0.20 0.04 0.01 0.05 0.19 0.37 0.26 22 23 24 A A A Frequencies -- 943.6024 948.0178 963.6541 Red. masses -- 1.5474 1.3552 1.4480 Frc consts -- 0.8117 0.7176 0.7922 IR Inten -- 2.4012 6.2799 4.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 2 6 0.01 0.01 0.01 0.05 -0.01 0.03 -0.02 -0.01 -0.01 3 6 0.02 -0.04 0.04 0.02 -0.01 0.01 -0.01 0.00 -0.02 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.08 -0.01 0.09 5 6 -0.02 0.08 0.09 0.02 -0.01 0.01 0.02 -0.06 -0.04 6 6 -0.04 -0.08 -0.10 -0.02 0.03 -0.04 -0.04 0.09 -0.07 7 6 0.03 0.04 0.03 -0.01 0.02 0.02 -0.02 0.00 0.05 8 1 -0.24 -0.18 -0.21 -0.08 -0.07 -0.10 0.04 0.04 0.04 9 6 0.01 0.01 0.01 -0.10 0.01 -0.09 0.02 0.00 0.02 10 6 -0.04 -0.02 -0.02 0.05 -0.01 0.04 0.00 0.00 -0.01 11 1 -0.07 0.00 -0.06 0.56 0.03 0.58 -0.12 0.03 -0.10 12 1 0.08 -0.13 0.20 -0.22 0.06 -0.26 0.06 0.00 0.03 13 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 14 1 0.00 -0.13 -0.03 0.01 0.05 0.02 0.00 0.03 -0.05 15 1 0.01 -0.06 -0.04 0.01 -0.02 -0.01 -0.02 0.06 0.02 16 1 0.47 0.08 0.18 0.04 0.01 0.05 -0.02 -0.06 0.11 17 1 -0.12 0.01 -0.03 -0.26 0.02 -0.22 0.05 -0.03 0.09 18 1 -0.34 0.07 -0.21 0.00 -0.01 0.01 -0.03 0.01 0.00 19 1 -0.02 -0.33 0.10 -0.03 -0.07 0.06 -0.07 -0.10 0.11 20 1 0.27 0.09 -0.03 0.07 0.13 0.02 0.06 0.29 0.07 21 1 0.09 0.04 -0.18 -0.06 -0.02 -0.06 -0.49 -0.09 -0.61 22 1 -0.09 0.17 0.00 0.01 -0.06 0.01 0.22 -0.22 0.22 25 26 27 A A A Frequencies -- 983.8710 988.2561 1001.9477 Red. masses -- 1.8259 1.7943 1.5438 Frc consts -- 1.0414 1.0325 0.9132 IR Inten -- 3.8069 8.0768 4.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.03 0.05 0.10 0.02 0.03 -0.05 0.02 2 6 -0.06 -0.06 0.02 0.02 0.13 -0.02 0.03 -0.07 0.03 3 6 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.00 0.02 4 6 -0.01 0.01 0.00 -0.02 0.01 0.02 -0.03 0.01 0.01 5 6 0.00 -0.01 -0.03 0.04 -0.04 -0.04 0.04 -0.03 -0.04 6 6 0.01 0.00 0.05 -0.06 0.03 0.06 -0.06 0.01 0.07 7 6 0.01 -0.03 -0.04 0.07 -0.04 -0.05 0.09 -0.03 -0.07 8 1 -0.02 0.08 0.04 -0.07 0.11 0.00 -0.15 0.06 -0.04 9 6 -0.02 0.02 0.00 0.01 -0.02 -0.03 0.00 0.03 0.00 10 6 -0.02 -0.03 0.01 -0.03 -0.01 0.01 -0.01 -0.01 -0.03 11 1 0.09 0.08 0.17 0.14 -0.22 -0.06 -0.08 0.19 0.05 12 1 -0.01 -0.11 0.11 -0.11 -0.15 0.11 0.11 -0.02 0.08 13 6 0.20 -0.03 -0.08 -0.04 -0.12 0.03 -0.04 0.07 -0.02 14 1 0.03 -0.01 -0.56 -0.09 -0.54 0.07 0.06 0.27 0.16 15 1 -0.25 0.05 0.25 -0.06 -0.37 0.01 0.18 0.25 -0.16 16 1 -0.01 -0.06 -0.03 0.10 -0.05 -0.03 0.23 0.01 -0.05 17 1 -0.29 -0.13 0.27 0.04 0.19 -0.24 -0.15 -0.08 0.01 18 1 -0.31 0.23 0.19 -0.05 0.11 -0.01 -0.39 -0.09 -0.34 19 1 -0.04 0.12 -0.01 -0.18 0.13 0.10 -0.19 0.13 0.10 20 1 -0.13 -0.06 0.02 -0.29 0.09 0.16 -0.35 0.10 0.20 21 1 0.00 0.01 0.05 -0.16 -0.02 0.07 -0.10 -0.01 0.11 22 1 0.03 -0.02 0.01 0.07 -0.12 0.00 0.05 -0.10 -0.02 28 29 30 A A A Frequencies -- 1028.8560 1071.8539 1093.0688 Red. masses -- 1.8469 1.3215 1.3093 Frc consts -- 1.1519 0.8945 0.9217 IR Inten -- 0.9973 0.4017 0.1563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.02 0.00 0.04 0.04 0.05 -0.09 2 6 0.00 0.00 0.00 0.01 0.02 0.02 -0.02 -0.01 0.01 3 6 0.13 0.03 -0.09 0.06 -0.03 -0.08 0.01 -0.03 0.00 4 6 -0.07 0.12 0.09 -0.04 0.05 0.04 0.00 0.00 0.01 5 6 -0.08 0.04 0.00 -0.03 0.01 0.05 0.00 -0.01 0.00 6 6 0.02 -0.07 0.03 -0.01 -0.01 -0.02 -0.02 0.01 0.01 7 6 0.00 -0.06 -0.06 0.04 -0.01 0.03 0.02 0.03 -0.01 8 1 0.17 -0.10 -0.16 0.42 -0.35 -0.07 0.09 -0.18 -0.03 9 6 -0.02 -0.02 0.00 0.02 0.02 -0.02 -0.03 -0.02 0.03 10 6 0.01 0.01 0.01 0.00 -0.02 -0.02 -0.05 -0.01 0.07 11 1 0.02 -0.05 0.02 0.01 0.06 0.00 -0.04 -0.04 0.02 12 1 0.04 0.12 -0.09 -0.03 -0.13 0.08 -0.38 -0.34 0.19 13 6 0.00 0.01 0.01 -0.01 -0.01 0.00 0.03 0.02 -0.02 14 1 0.01 0.11 -0.03 -0.01 -0.12 0.04 0.03 0.11 -0.09 15 1 -0.02 -0.05 0.02 0.04 0.11 -0.02 0.01 0.13 0.00 16 1 0.38 -0.44 0.42 -0.46 0.20 -0.37 0.14 0.18 -0.08 17 1 0.06 0.01 -0.01 -0.10 0.01 0.05 -0.02 -0.03 0.10 18 1 0.15 -0.04 0.04 -0.25 0.03 -0.05 0.58 -0.17 -0.37 19 1 -0.08 0.07 0.01 0.11 -0.13 -0.04 -0.06 0.05 0.03 20 1 0.07 -0.22 -0.10 0.02 0.02 0.00 -0.05 0.03 0.03 21 1 -0.39 0.07 0.10 -0.30 0.00 0.13 -0.03 -0.01 0.02 22 1 0.05 -0.02 0.18 -0.09 -0.02 -0.01 0.00 -0.05 0.00 31 32 33 A A A Frequencies -- 1100.9335 1111.9089 1128.6646 Red. masses -- 1.1992 1.2813 1.7765 Frc consts -- 0.8564 0.9333 1.3334 IR Inten -- 1.7721 1.0628 7.3553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 -0.02 -0.04 -0.01 -0.05 -0.08 0.00 2 6 0.01 -0.04 -0.07 0.02 0.05 0.00 -0.05 0.11 0.01 3 6 0.00 -0.03 0.00 0.01 0.05 0.01 0.00 -0.02 -0.01 4 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.01 0.00 -0.04 -0.02 -0.01 6 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.01 0.00 0.03 7 6 0.01 0.04 -0.01 -0.01 -0.06 0.01 -0.01 0.05 0.00 8 1 0.12 -0.21 -0.04 -0.20 0.30 0.03 0.10 -0.17 -0.04 9 6 -0.02 0.04 0.05 0.02 0.07 -0.01 0.08 0.07 -0.07 10 6 -0.01 0.00 0.01 0.01 -0.08 0.00 0.06 -0.11 -0.06 11 1 -0.21 0.48 0.22 -0.15 0.48 0.13 0.08 0.11 -0.07 12 1 -0.02 0.00 0.00 -0.26 -0.42 0.16 -0.08 -0.28 -0.01 13 6 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.01 0.06 14 1 0.01 0.06 -0.09 -0.01 -0.13 0.02 -0.01 0.12 0.08 15 1 -0.09 -0.34 0.04 0.02 0.18 0.01 -0.07 -0.13 0.07 16 1 0.18 0.21 -0.08 -0.22 -0.33 0.15 0.32 0.22 0.00 17 1 0.43 0.05 -0.38 0.05 0.07 -0.07 -0.24 0.03 0.40 18 1 -0.03 0.03 0.18 0.05 -0.07 -0.03 0.01 -0.02 0.25 19 1 -0.05 0.05 0.03 0.12 -0.11 -0.06 -0.25 0.19 0.14 20 1 -0.06 0.02 0.04 0.06 0.00 -0.03 0.05 -0.09 -0.05 21 1 -0.02 -0.01 0.02 -0.04 0.00 0.01 0.23 0.05 -0.11 22 1 -0.01 -0.04 0.00 0.01 0.13 -0.02 -0.01 -0.30 0.07 34 35 36 A A A Frequencies -- 1132.7534 1140.3639 1173.3202 Red. masses -- 1.2110 1.1381 1.2028 Frc consts -- 0.9155 0.8720 0.9756 IR Inten -- 3.2285 6.3384 4.6390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.06 -0.01 0.02 0.05 0.01 0.04 2 6 0.02 -0.02 0.00 -0.05 0.01 -0.02 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 0.01 0.01 -0.01 0.00 0.02 -0.02 4 6 0.00 0.06 -0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 5 6 -0.04 -0.01 0.05 0.02 0.01 0.03 -0.03 -0.01 -0.04 6 6 -0.02 -0.04 0.02 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 7 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.03 -0.03 0.07 8 1 0.01 0.10 -0.02 -0.03 0.12 0.03 -0.07 0.16 0.01 9 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 10 6 -0.01 0.02 0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 11 1 -0.03 0.02 0.03 0.07 -0.08 0.00 -0.02 0.01 0.04 12 1 0.00 0.04 0.01 -0.08 -0.08 0.02 -0.05 -0.04 0.06 13 6 0.00 -0.01 -0.01 0.00 0.05 0.01 0.00 0.01 -0.03 14 1 -0.01 -0.11 -0.01 0.06 0.43 0.00 0.03 0.12 -0.01 15 1 0.04 0.16 -0.02 -0.10 -0.68 -0.01 0.00 -0.25 -0.05 16 1 -0.11 -0.05 -0.01 -0.13 -0.11 0.02 -0.29 -0.03 -0.06 17 1 0.06 0.01 -0.12 -0.03 -0.02 0.15 0.03 0.00 -0.07 18 1 0.02 0.01 -0.02 -0.05 -0.05 -0.16 -0.11 -0.04 -0.22 19 1 0.09 -0.10 -0.05 0.27 -0.18 -0.17 -0.50 0.23 0.32 20 1 -0.17 0.01 0.10 -0.17 0.10 0.12 0.41 -0.22 -0.25 21 1 0.46 0.18 -0.34 0.01 0.02 -0.07 0.11 0.03 0.00 22 1 -0.11 -0.67 0.10 -0.03 -0.02 -0.02 0.03 -0.11 0.06 37 38 39 A A A Frequencies -- 1293.9438 1304.0506 1319.8537 Red. masses -- 1.7141 1.5857 1.5208 Frc consts -- 1.6909 1.5888 1.5609 IR Inten -- 1.0132 1.9537 0.5286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.01 0.02 0.02 2 6 0.00 0.00 0.01 0.01 -0.05 0.00 0.01 0.01 -0.01 3 6 0.00 0.06 -0.02 0.00 0.01 0.00 0.04 -0.01 -0.05 4 6 -0.01 -0.05 0.02 0.00 -0.01 0.00 0.05 -0.02 -0.05 5 6 -0.04 0.03 0.04 0.00 0.00 0.00 -0.03 0.10 0.02 6 6 0.17 -0.09 -0.11 0.01 -0.01 -0.01 0.04 -0.01 -0.01 7 6 -0.05 -0.01 0.03 0.00 0.00 0.00 -0.09 -0.10 0.07 8 1 0.11 -0.07 -0.04 0.01 -0.02 -0.01 -0.18 0.42 0.09 9 6 0.00 0.00 0.00 0.04 -0.02 -0.04 0.00 -0.02 0.00 10 6 0.01 0.01 0.00 -0.04 -0.01 0.05 0.00 0.00 -0.01 11 1 0.00 -0.02 -0.01 -0.05 0.20 0.05 -0.04 0.08 0.03 12 1 -0.03 -0.04 0.02 0.08 0.17 -0.05 0.05 0.04 -0.03 13 6 0.00 -0.02 0.00 0.03 0.20 -0.01 0.00 -0.01 -0.01 14 1 0.01 0.07 -0.01 -0.12 -0.78 0.01 0.00 0.01 0.00 15 1 0.01 0.04 -0.01 -0.08 -0.32 0.01 0.00 -0.01 0.00 16 1 -0.08 -0.03 0.04 0.01 -0.01 0.02 0.31 0.44 -0.22 17 1 0.03 0.02 -0.05 -0.13 -0.10 0.20 -0.04 0.00 0.03 18 1 -0.01 0.01 0.00 0.08 -0.12 -0.17 0.03 -0.03 -0.10 19 1 -0.39 0.21 0.24 -0.04 0.01 0.03 0.08 -0.01 -0.05 20 1 -0.59 0.31 0.35 -0.06 0.03 0.03 -0.05 0.00 0.02 21 1 0.08 -0.03 -0.08 0.01 0.00 -0.01 -0.36 -0.12 0.29 22 1 -0.03 0.24 0.01 0.00 0.02 0.00 -0.05 -0.35 0.08 40 41 42 A A A Frequencies -- 1323.9466 1382.1452 1420.6120 Red. masses -- 1.7161 2.9200 1.9964 Frc consts -- 1.7723 3.2865 2.3739 IR Inten -- 1.1976 3.8509 8.1616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 0.11 -0.09 -0.02 0.16 0.02 0.00 -0.02 2 6 0.07 0.08 -0.09 -0.08 0.02 0.13 0.02 -0.01 -0.03 3 6 -0.01 0.01 0.01 -0.08 0.17 0.02 -0.11 0.08 0.09 4 6 -0.01 0.00 0.01 0.05 -0.02 -0.02 0.15 -0.05 -0.10 5 6 0.00 -0.02 0.00 -0.02 -0.05 0.02 -0.04 0.11 0.02 6 6 0.00 0.00 0.00 -0.01 0.07 0.02 0.00 -0.04 -0.01 7 6 0.02 0.01 -0.02 -0.04 -0.13 -0.02 0.06 0.03 -0.05 8 1 0.05 -0.09 -0.02 0.26 -0.38 -0.13 0.12 -0.39 -0.05 9 6 -0.01 -0.07 0.01 0.04 -0.09 -0.04 -0.01 0.02 0.02 10 6 0.01 -0.07 -0.01 0.11 0.10 -0.08 -0.02 -0.02 0.01 11 1 -0.20 0.39 0.19 0.01 -0.02 -0.02 0.00 -0.02 0.00 12 1 0.30 0.32 -0.21 -0.13 -0.23 0.09 0.00 0.01 0.00 13 6 -0.01 -0.09 -0.01 0.05 0.02 -0.09 -0.01 0.00 0.01 14 1 0.02 0.13 0.00 0.05 -0.06 -0.03 0.00 0.02 0.03 15 1 0.00 -0.01 -0.01 -0.07 -0.04 -0.01 0.01 -0.02 0.00 16 1 -0.09 -0.07 0.01 0.30 0.04 -0.04 -0.19 -0.36 0.18 17 1 -0.26 -0.02 0.29 0.15 0.13 -0.31 -0.03 -0.03 0.06 18 1 0.31 -0.16 -0.38 0.02 -0.25 -0.38 -0.01 0.04 0.05 19 1 -0.01 0.00 0.00 0.17 -0.08 -0.05 -0.06 -0.09 0.08 20 1 -0.01 0.01 0.01 0.05 -0.07 -0.09 -0.04 -0.08 -0.02 21 1 0.07 0.02 -0.06 0.09 -0.01 -0.06 -0.37 -0.19 0.30 22 1 0.00 0.07 -0.02 -0.03 0.06 -0.01 -0.08 -0.48 0.09 43 44 45 A A A Frequencies -- 1432.4557 1478.0808 1484.3575 Red. masses -- 3.1869 1.7204 1.2521 Frc consts -- 3.8528 2.2145 1.6254 IR Inten -- 2.1988 4.0508 7.0725 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.13 -0.03 0.04 0.04 0.00 -0.02 -0.01 2 6 0.10 -0.01 -0.12 -0.03 -0.04 0.04 0.01 0.02 -0.01 3 6 -0.04 0.22 -0.01 0.00 0.02 0.00 0.01 -0.05 0.00 4 6 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 5 6 -0.03 -0.10 0.03 0.00 -0.02 0.01 0.01 0.00 0.00 6 6 0.00 0.09 0.01 0.02 0.05 -0.01 0.03 0.06 -0.01 7 6 -0.04 -0.22 0.04 0.00 -0.02 0.01 0.00 0.04 0.00 8 1 0.20 -0.22 -0.17 -0.02 0.01 -0.02 -0.05 0.06 0.04 9 6 -0.05 0.02 0.05 0.01 0.16 0.01 0.00 -0.08 -0.01 10 6 -0.09 -0.02 0.07 -0.02 -0.15 0.01 0.02 0.07 -0.01 11 1 -0.08 0.08 0.09 0.16 -0.22 -0.17 -0.07 0.10 0.07 12 1 -0.02 0.08 0.03 0.19 0.12 -0.16 -0.09 -0.06 0.07 13 6 -0.04 -0.01 0.07 0.00 0.01 0.02 0.00 0.00 -0.01 14 1 -0.03 0.07 0.06 -0.12 -0.01 -0.35 0.06 0.02 0.15 15 1 0.05 -0.02 0.00 0.27 -0.05 -0.22 -0.12 0.03 0.10 16 1 0.34 0.18 -0.18 0.01 0.03 -0.04 -0.02 0.00 0.03 17 1 -0.21 -0.12 0.27 0.19 0.01 -0.18 -0.07 0.00 0.07 18 1 -0.20 0.22 0.26 0.19 -0.08 -0.17 -0.06 0.02 0.07 19 1 0.10 -0.11 0.06 0.00 -0.31 0.28 0.00 -0.48 0.43 20 1 0.02 -0.10 -0.14 -0.26 -0.27 -0.18 -0.43 -0.43 -0.26 21 1 0.20 0.06 -0.14 0.01 0.02 -0.01 -0.02 0.00 0.01 22 1 -0.03 0.22 -0.04 -0.01 0.05 -0.01 0.01 0.02 0.00 46 47 48 A A A Frequencies -- 1503.3239 1523.7912 1617.2399 Red. masses -- 1.2619 3.3969 4.9465 Frc consts -- 1.6803 4.6471 7.6224 IR Inten -- 5.0512 7.6209 0.0864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.11 0.02 -0.09 0.00 0.00 0.00 2 6 -0.01 -0.03 0.00 -0.16 0.07 0.18 -0.02 0.01 0.01 3 6 0.00 0.01 0.00 -0.02 0.01 0.00 0.00 -0.10 0.03 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.23 0.28 -0.21 5 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.17 -0.33 0.17 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.02 -0.02 7 6 0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 0.04 -0.02 8 1 0.00 0.00 -0.02 0.04 -0.04 0.01 -0.23 0.19 0.09 9 6 0.00 0.08 0.01 0.18 -0.13 -0.18 0.01 -0.02 -0.01 10 6 -0.02 -0.08 0.01 -0.16 -0.07 0.13 0.00 0.01 0.00 11 1 0.08 -0.11 -0.07 -0.04 0.51 0.06 -0.01 0.03 0.01 12 1 0.10 0.08 -0.07 0.19 0.45 -0.13 0.00 0.01 0.01 13 6 0.02 0.00 -0.08 0.00 -0.04 -0.01 0.00 0.00 0.00 14 1 0.27 -0.01 0.66 0.05 0.31 -0.04 0.01 0.00 0.03 15 1 -0.52 0.07 0.35 0.03 0.10 -0.01 -0.01 0.00 0.01 16 1 0.00 0.01 -0.02 -0.02 -0.02 -0.01 0.01 -0.02 0.05 17 1 0.08 -0.02 -0.08 0.16 0.21 -0.22 0.01 0.01 0.00 18 1 0.08 -0.01 -0.08 -0.06 0.13 0.06 0.00 0.00 0.02 19 1 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.13 0.17 0.01 20 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.06 0.21 0.13 21 1 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.36 0.19 0.27 22 1 0.00 0.01 0.00 0.01 -0.03 0.00 -0.19 0.38 0.10 49 50 51 A A A Frequencies -- 3002.2359 3016.4916 3063.7316 Red. masses -- 1.0723 1.0696 1.0914 Frc consts -- 5.6944 5.7343 6.0359 IR Inten -- 32.0225 28.4690 18.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 0.03 -0.04 0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 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 6 -0.04 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.02 0.03 0.00 0.00 0.00 -0.02 0.00 0.01 15 1 0.59 -0.09 0.78 -0.02 0.00 -0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 19 1 0.02 0.01 0.01 0.61 0.47 0.58 -0.16 -0.14 -0.13 20 1 0.00 0.01 -0.01 -0.06 0.14 -0.22 -0.17 0.57 -0.76 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 52 53 54 A A A Frequencies -- 3115.8758 3187.2377 3202.2191 Red. masses -- 1.0888 1.0892 1.0871 Frc consts -- 6.2279 6.5189 6.5679 IR Inten -- 5.0127 11.1011 12.2137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.08 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.06 -0.08 9 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.07 -0.06 0.07 -0.03 -0.02 0.03 12 1 0.00 0.00 0.00 0.14 -0.20 -0.18 0.01 -0.01 -0.01 13 6 -0.08 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.92 -0.15 -0.32 0.03 -0.01 -0.01 0.00 0.00 0.00 15 1 0.06 -0.01 0.11 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.02 0.05 0.06 17 1 0.00 0.03 0.01 0.00 0.05 0.01 0.00 0.04 0.01 18 1 -0.01 -0.03 0.01 0.19 0.87 -0.31 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.17 -0.86 -0.05 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.34 0.06 0.28 55 56 57 A A A Frequencies -- 3203.7157 3210.8986 3222.2005 Red. masses -- 1.0885 1.0906 1.0946 Frc consts -- 6.5826 6.6248 6.6962 IR Inten -- 14.8980 11.7291 24.8448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.03 -0.05 -0.06 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.07 0.07 -0.11 0.00 0.00 0.01 9 6 -0.04 -0.04 0.04 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 11 1 0.52 0.41 -0.52 0.03 0.02 -0.03 -0.13 -0.11 0.13 12 1 -0.17 0.24 0.22 0.00 0.00 0.00 -0.37 0.52 0.47 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.03 -0.03 -0.30 0.61 0.70 0.00 0.00 0.01 17 1 0.02 -0.31 -0.06 0.00 -0.01 0.00 -0.03 0.51 0.11 18 1 0.05 0.21 -0.08 0.01 0.04 -0.01 0.04 0.18 -0.07 19 1 0.00 0.00 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.01 -0.05 0.00 -0.02 0.09 0.01 0.00 0.01 0.00 22 1 -0.02 0.00 0.02 0.02 0.00 -0.02 0.01 0.00 -0.01 58 59 60 A A A Frequencies -- 3229.6706 3233.6722 3261.4694 Red. masses -- 1.0999 1.1011 1.0950 Frc consts -- 6.7597 6.7836 6.8626 IR Inten -- 22.5585 12.5797 7.2719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.07 -0.02 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.04 0.04 -0.06 4 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.06 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 -0.06 -0.06 0.09 0.00 0.00 0.00 -0.46 -0.47 0.72 9 6 0.00 0.00 0.00 -0.03 -0.02 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 11 1 -0.02 -0.02 0.02 0.29 0.23 -0.29 0.00 0.00 0.00 12 1 -0.01 0.02 0.02 0.17 -0.24 -0.21 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.10 0.11 17 1 0.00 -0.04 -0.01 -0.05 0.77 0.16 0.00 0.00 0.00 18 1 0.00 0.01 0.00 -0.02 -0.09 0.03 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.08 0.42 0.02 -0.01 0.04 0.00 0.03 -0.14 -0.01 22 1 -0.68 0.11 0.56 -0.03 0.01 0.03 0.05 -0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 132.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 667.167821544.825921709.17995 X 0.99986 0.00942 -0.01389 Y -0.00937 0.99995 0.00367 Z 0.01392 -0.00354 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12982 0.05607 0.05068 Rotational constants (GHZ): 2.70508 1.16825 1.05591 1 imaginary frequencies ignored. Zero-point vibrational energy 495844.5 (Joules/Mol) 118.50968 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 176.93 214.55 268.23 363.25 417.85 (Kelvin) 568.56 681.74 785.51 857.00 1014.20 1066.28 1107.14 1150.37 1152.46 1170.68 1183.17 1214.28 1283.76 1326.19 1341.46 1357.63 1363.98 1386.48 1415.57 1421.88 1441.58 1480.29 1542.16 1572.68 1584.00 1599.79 1623.89 1629.78 1640.73 1688.14 1861.69 1876.24 1898.97 1904.86 1988.60 2043.94 2060.98 2126.63 2135.66 2162.95 2192.39 2326.84 4319.54 4340.05 4408.02 4483.04 4585.72 4607.27 4609.43 4619.76 4636.02 4646.77 4652.53 4692.52 Zero-point correction= 0.188857 (Hartree/Particle) Thermal correction to Energy= 0.196809 Thermal correction to Enthalpy= 0.197753 Thermal correction to Gibbs Free Energy= 0.156436 Sum of electronic and zero-point Energies= -387.977872 Sum of electronic and thermal Energies= -387.969920 Sum of electronic and thermal Enthalpies= -387.968976 Sum of electronic and thermal Free Energies= -388.010294 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.500 33.079 86.961 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.548 Rotational 0.889 2.981 28.956 Vibrational 121.722 27.117 17.457 Vibration 1 0.610 1.930 3.053 Vibration 2 0.618 1.904 2.683 Vibration 3 0.632 1.858 2.263 Vibration 4 0.664 1.759 1.713 Vibration 5 0.686 1.692 1.471 Vibration 6 0.762 1.480 0.981 Vibration 7 0.831 1.308 0.727 Vibration 8 0.901 1.149 0.553 Vibration 9 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.110860D-71 -71.955226 -165.683030 Total V=0 0.818215D+15 14.912868 34.338147 Vib (Bot) 0.391018D-85 -85.407803 -196.658733 Vib (Bot) 1 0.166062D+01 0.220270 0.507191 Vib (Bot) 2 0.136009D+01 0.133567 0.307549 Vib (Bot) 3 0.107492D+01 0.031375 0.072243 Vib (Bot) 4 0.772140D+00 -0.112304 -0.258589 Vib (Bot) 5 0.658311D+00 -0.181569 -0.418078 Vib (Bot) 6 0.452631D+00 -0.344256 -0.792678 Vib (Bot) 7 0.354829D+00 -0.449981 -1.036120 Vib (Bot) 8 0.288556D+00 -0.539769 -1.242864 Vib (Bot) 9 0.251809D+00 -0.598928 -1.379084 Vib (V=0) 0.288596D+02 1.460291 3.362444 Vib (V=0) 1 0.223426D+01 0.349134 0.803910 Vib (V=0) 2 0.194908D+01 0.289830 0.667358 Vib (V=0) 3 0.168551D+01 0.226733 0.522071 Vib (V=0) 4 0.141989D+01 0.152255 0.350581 Vib (V=0) 5 0.132666D+01 0.122761 0.282667 Vib (V=0) 6 0.117444D+01 0.069832 0.160795 Vib (V=0) 7 0.111311D+01 0.046538 0.107158 Vib (V=0) 8 0.107729D+01 0.032333 0.074450 Vib (V=0) 9 0.105983D+01 0.025236 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596732D+08 7.775779 17.904394 Rotational 0.475114D+06 5.676798 13.071310 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000295 -0.000000158 -0.000001860 2 6 0.000003747 -0.000001386 -0.000006206 3 6 -0.000002632 -0.000002815 0.000001326 4 6 -0.000000162 0.000000226 0.000005191 5 6 0.000003446 0.000008764 0.000004832 6 6 -0.000001567 0.000003283 0.000007462 7 6 -0.000003844 0.000001947 0.000002520 8 1 -0.000002499 -0.000002559 -0.000001856 9 6 -0.000000080 -0.000005179 -0.000008139 10 6 -0.000004186 -0.000005950 -0.000004258 11 1 -0.000001223 -0.000007893 -0.000010462 12 1 -0.000006220 -0.000006788 -0.000005095 13 6 0.000004970 -0.000001047 -0.000003382 14 1 0.000005112 0.000003299 0.000000379 15 1 0.000006368 0.000000476 -0.000004679 16 1 -0.000007750 -0.000002054 0.000003067 17 1 0.000006104 -0.000001826 -0.000007857 18 1 -0.000001661 -0.000000390 0.000000939 19 1 -0.000005257 0.000003791 0.000010053 20 1 -0.000000969 0.000004868 0.000007496 21 1 0.000003993 0.000003122 0.000001874 22 1 0.000004015 0.000008268 0.000008655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010462 RMS 0.000004769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003623 RMS 0.000000360 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01746 0.00195 0.00282 0.00433 0.00583 Eigenvalues --- 0.00759 0.00924 0.00935 0.01018 0.01095 Eigenvalues --- 0.01196 0.01240 0.01404 0.01466 0.01679 Eigenvalues --- 0.02205 0.02435 0.02827 0.02884 0.03356 Eigenvalues --- 0.03518 0.03841 0.03920 0.04534 0.04705 Eigenvalues --- 0.05322 0.05785 0.06125 0.06333 0.06729 Eigenvalues --- 0.07458 0.07585 0.10019 0.10483 0.10975 Eigenvalues --- 0.12191 0.15147 0.16870 0.18238 0.20944 Eigenvalues --- 0.21939 0.23991 0.26304 0.27539 0.29177 Eigenvalues --- 0.30481 0.32091 0.32229 0.32683 0.33203 Eigenvalues --- 0.33638 0.35013 0.36330 0.36348 0.36583 Eigenvalues --- 0.36719 0.36828 0.38219 0.43503 0.45786 Eigenvalue 1 is -1.75D-02 should be greater than 0.000000 Eigenvector: R1 R6 R24 R4 R7 1 -0.48574 -0.38292 -0.28933 -0.23090 -0.19481 D66 D62 D91 D58 D95 1 -0.16562 -0.14003 0.13876 -0.13400 0.12952 Angle between quadratic step and forces= 75.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89933 0.00000 0.00000 0.00002 0.00002 3.89936 R2 2.66912 0.00000 0.00000 -0.00001 -0.00001 2.66912 R3 2.86686 0.00000 0.00000 0.00000 0.00000 2.86685 R4 4.57473 0.00000 0.00000 0.00001 0.00001 4.57475 R5 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 R6 4.74392 0.00000 0.00000 0.00000 0.00000 4.74391 R7 5.06439 0.00000 0.00000 -0.00002 -0.00002 5.06438 R8 2.62995 0.00000 0.00000 0.00000 0.00000 2.62995 R9 2.83509 0.00000 0.00000 0.00000 0.00000 2.83509 R10 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R11 2.74733 0.00000 0.00000 0.00000 0.00000 2.74733 R12 2.67826 0.00000 0.00000 -0.00001 -0.00001 2.67825 R13 2.04266 0.00000 0.00000 0.00000 0.00000 2.04267 R14 2.55708 0.00000 0.00000 -0.00001 -0.00001 2.55707 R15 4.97998 0.00000 0.00000 0.00002 0.00002 4.98000 R16 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R17 2.85047 0.00000 0.00000 0.00000 0.00000 2.85047 R18 4.86791 0.00000 0.00000 0.00003 0.00003 4.86793 R19 2.05008 0.00000 0.00000 0.00000 0.00000 2.05008 R20 2.89477 0.00000 0.00000 0.00000 0.00000 2.89477 R21 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 R22 2.07493 0.00000 0.00000 0.00000 0.00000 2.07492 R23 2.04820 0.00000 0.00000 0.00000 0.00000 2.04819 R24 4.76453 0.00000 0.00000 0.00002 0.00002 4.76455 R25 2.65538 0.00000 0.00000 0.00000 0.00000 2.65538 R26 2.05231 0.00000 0.00000 0.00000 0.00000 2.05231 R27 2.05083 0.00000 0.00000 0.00000 0.00000 2.05083 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.08578 0.00000 0.00000 0.00000 0.00000 2.08578 A1 1.79825 0.00000 0.00000 0.00000 0.00000 1.79825 A2 1.67309 0.00000 0.00000 0.00000 0.00000 1.67308 A3 1.85168 0.00000 0.00000 0.00000 0.00000 1.85169 A4 1.52938 0.00000 0.00000 0.00000 0.00000 1.52938 A5 2.14186 0.00000 0.00000 0.00000 0.00000 2.14186 A6 2.11474 0.00000 0.00000 -0.00001 -0.00001 2.11473 A7 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A8 1.61918 0.00000 0.00000 0.00000 0.00000 1.61918 A9 1.65246 0.00000 0.00000 0.00000 0.00000 1.65246 A10 1.46129 0.00000 0.00000 0.00000 0.00000 1.46129 A11 1.85781 0.00000 0.00000 -0.00001 -0.00001 1.85780 A12 1.42025 0.00000 0.00000 0.00000 0.00000 1.42025 A13 1.85811 0.00000 0.00000 0.00000 0.00000 1.85812 A14 1.71889 0.00000 0.00000 0.00000 0.00000 1.71889 A15 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A16 2.19061 0.00000 0.00000 0.00000 0.00000 2.19062 A17 2.16195 0.00000 0.00000 0.00000 0.00000 2.16195 A18 1.81135 0.00000 0.00000 0.00000 0.00000 1.81135 A19 1.68367 0.00000 0.00000 0.00000 0.00000 1.68367 A20 1.90041 0.00000 0.00000 0.00000 0.00000 1.90041 A21 2.15737 0.00000 0.00000 0.00000 0.00000 2.15737 A22 2.18017 0.00000 0.00000 0.00000 0.00000 2.18017 A23 1.92917 0.00000 0.00000 0.00000 0.00000 1.92917 A24 1.35819 0.00000 0.00000 0.00000 0.00000 1.35819 A25 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A26 2.19209 0.00000 0.00000 0.00000 0.00000 2.19209 A27 2.00841 0.00000 0.00000 0.00000 0.00000 2.00841 A28 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A29 2.20957 0.00000 0.00000 0.00000 0.00000 2.20957 A30 1.37896 0.00000 0.00000 -0.00001 -0.00001 1.37895 A31 2.16257 0.00000 0.00000 0.00000 0.00000 2.16257 A32 1.92453 0.00000 0.00000 0.00001 0.00001 1.92454 A33 1.80742 0.00000 0.00000 0.00000 0.00000 1.80742 A34 1.92807 0.00000 0.00000 0.00000 0.00000 1.92807 A35 1.97695 0.00000 0.00000 0.00000 0.00000 1.97695 A36 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A37 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A38 1.85043 0.00000 0.00000 0.00000 0.00000 1.85043 A39 1.84596 0.00000 0.00000 0.00000 0.00000 1.84596 A40 1.86835 0.00000 0.00000 0.00000 0.00000 1.86836 A41 1.86476 0.00000 0.00000 0.00000 0.00000 1.86476 A42 2.11659 0.00000 0.00000 0.00000 0.00000 2.11659 A43 2.25933 0.00000 0.00000 0.00000 0.00000 2.25932 A44 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 A45 1.57507 0.00000 0.00000 0.00000 0.00000 1.57508 A46 1.52790 0.00000 0.00000 0.00000 0.00000 1.52790 A47 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A48 2.18631 0.00000 0.00000 0.00000 0.00000 2.18631 A49 2.18365 0.00000 0.00000 0.00000 0.00000 2.18365 A50 1.89348 0.00000 0.00000 0.00000 0.00000 1.89348 A51 2.18690 0.00000 0.00000 0.00000 0.00000 2.18690 A52 2.18757 0.00000 0.00000 0.00000 0.00000 2.18757 A53 1.75139 0.00000 0.00000 0.00000 0.00000 1.75139 A54 2.02330 0.00000 0.00000 0.00000 0.00000 2.02331 A55 1.88911 0.00000 0.00000 0.00000 0.00000 1.88910 A56 2.01298 0.00000 0.00000 0.00000 0.00000 2.01298 A57 1.90561 0.00000 0.00000 0.00000 0.00000 1.90560 A58 1.87550 0.00000 0.00000 0.00000 0.00000 1.87550 A59 1.94122 0.00000 0.00000 -0.00001 -0.00001 1.94122 A60 2.26730 0.00000 0.00000 -0.00001 -0.00001 2.26730 D1 -1.20003 0.00000 0.00000 0.00000 0.00000 -1.20003 D2 3.09921 0.00000 0.00000 0.00000 0.00000 3.09922 D3 0.68574 0.00000 0.00000 0.00000 0.00000 0.68574 D4 -1.29820 0.00000 0.00000 0.00000 0.00000 -1.29820 D5 1.38868 0.00000 0.00000 0.00000 0.00000 1.38867 D6 -1.57399 0.00000 0.00000 -0.00001 -0.00001 -1.57400 D7 -0.35891 0.00000 0.00000 0.00000 0.00000 -0.35891 D8 2.96161 0.00000 0.00000 0.00000 0.00000 2.96160 D9 1.76710 0.00000 0.00000 0.00000 0.00000 1.76710 D10 -1.19556 0.00000 0.00000 -0.00001 -0.00001 -1.19557 D11 -2.91437 0.00000 0.00000 0.00000 0.00000 -2.91438 D12 0.40614 0.00000 0.00000 -0.00001 -0.00001 0.40613 D13 -1.35988 0.00000 0.00000 0.00000 0.00000 -1.35988 D14 0.82039 0.00000 0.00000 0.00000 0.00000 0.82039 D15 2.92802 0.00000 0.00000 0.00000 0.00000 2.92803 D16 0.47968 0.00000 0.00000 0.00000 0.00000 0.47968 D17 2.65995 0.00000 0.00000 0.00000 0.00000 2.65996 D18 -1.51560 0.00000 0.00000 0.00000 0.00000 -1.51560 D19 -1.21556 0.00000 0.00000 0.00000 0.00000 -1.21556 D20 0.96471 0.00000 0.00000 0.00000 0.00000 0.96471 D21 3.07234 0.00000 0.00000 0.00000 0.00000 3.07234 D22 3.04342 0.00000 0.00000 0.00000 0.00000 3.04342 D23 -1.05950 0.00000 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-0.01141 D61 1.97502 0.00000 0.00000 0.00000 0.00000 1.97502 D62 -1.87411 0.00000 0.00000 0.00000 0.00000 -1.87411 D63 0.14648 0.00000 0.00000 -0.00001 -0.00001 0.14647 D64 -1.87871 0.00000 0.00000 -0.00001 -0.00001 -1.87872 D65 0.10772 0.00000 0.00000 0.00000 0.00000 0.10771 D66 2.54177 0.00000 0.00000 0.00000 0.00000 2.54177 D67 -1.72082 0.00000 0.00000 -0.00001 -0.00001 -1.72083 D68 1.57333 0.00000 0.00000 -0.00001 -0.00001 1.57333 D69 -2.72342 0.00000 0.00000 -0.00001 -0.00001 -2.72343 D70 -0.28937 0.00000 0.00000 0.00000 0.00000 -0.28937 D71 1.73122 0.00000 0.00000 -0.00001 -0.00001 1.73121 D72 -0.07136 0.00000 0.00000 0.00001 0.00001 -0.07136 D73 3.05937 0.00000 0.00000 0.00001 0.00001 3.05937 D74 3.10514 0.00000 0.00000 0.00000 0.00000 3.10514 D75 -0.04731 0.00000 0.00000 0.00000 0.00000 -0.04731 D76 0.31913 0.00000 0.00000 0.00000 0.00000 0.31913 D77 -1.80783 0.00000 0.00000 0.00000 0.00000 -1.80782 D78 0.13125 0.00000 0.00000 -0.00001 -0.00001 0.13124 D79 -1.89790 0.00000 0.00000 -0.00001 -0.00001 -1.89791 D80 2.31243 0.00000 0.00000 -0.00001 -0.00001 2.31242 D81 -1.12996 0.00000 0.00000 -0.00001 -0.00001 -1.12997 D82 3.12408 0.00000 0.00000 -0.00001 -0.00001 3.12407 D83 1.05122 0.00000 0.00000 -0.00001 -0.00001 1.05121 D84 -2.99983 0.00000 0.00000 -0.00001 -0.00001 -2.99984 D85 1.25420 0.00000 0.00000 -0.00001 -0.00001 1.25419 D86 -0.81866 0.00000 0.00000 -0.00001 -0.00001 -0.81867 D87 0.92911 0.00000 0.00000 0.00001 0.00001 0.92912 D88 3.06328 0.00000 0.00000 0.00001 0.00001 3.06329 D89 1.82847 0.00000 0.00000 0.00001 0.00001 1.82848 D90 -0.14270 0.00000 0.00000 0.00001 0.00001 -0.14270 D91 -2.60290 0.00000 0.00000 0.00000 0.00000 -2.60290 D92 2.15583 0.00000 0.00000 0.00001 0.00001 2.15584 D93 -2.40415 0.00000 0.00000 0.00001 0.00001 -2.40414 D94 1.90786 0.00000 0.00000 0.00001 0.00001 1.90787 D95 -0.55234 0.00000 0.00000 0.00000 0.00000 -0.55233 D96 -2.07678 0.00000 0.00000 0.00001 0.00001 -2.07678 D97 -0.33552 0.00000 0.00000 0.00001 0.00001 -0.33551 D98 -2.30670 0.00000 0.00000 0.00001 0.00001 -2.30669 D99 1.51629 0.00000 0.00000 0.00000 0.00000 1.51629 D100 -0.00816 0.00000 0.00000 0.00001 0.00001 -0.00815 D101 0.07068 0.00000 0.00000 0.00000 0.00000 0.07068 D102 3.03327 0.00000 0.00000 0.00000 0.00000 3.03327 D103 -2.98010 0.00000 0.00000 0.00000 0.00000 -2.98010 D104 -0.01752 0.00000 0.00000 0.00000 0.00000 -0.01751 D105 -1.30569 0.00000 0.00000 0.00000 0.00000 -1.30570 D106 -0.82236 0.00000 0.00000 -0.00001 -0.00001 -0.82238 D107 0.73315 0.00000 0.00000 0.00000 0.00000 0.73315 D108 1.21648 0.00000 0.00000 -0.00001 -0.00001 1.21647 D109 2.86256 0.00000 0.00000 0.00000 0.00000 2.86255 D110 -2.93730 0.00000 0.00000 -0.00001 -0.00001 -2.93731 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-6.657331D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0634 -DE/DX = 0.0 ! ! R2 R(1,10) 1.4124 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5171 -DE/DX = 0.0 ! ! R4 R(1,16) 2.4208 -DE/DX = 0.0 ! ! R5 R(1,18) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,3) 2.5104 -DE/DX = 0.0 ! ! R7 R(2,8) 2.68 -DE/DX = 0.0 ! ! R8 R(2,9) 1.3917 -DE/DX = 0.0 ! ! R9 R(2,13) 1.5003 -DE/DX = 0.0 ! ! R10 R(2,17) 1.0845 -DE/DX = 0.0 ! ! R11 R(3,4) 1.4538 -DE/DX = 0.0 ! ! R12 R(3,7) 1.4173 -DE/DX = 0.0 ! ! R13 R(3,8) 1.0809 -DE/DX = 0.0 ! ! R14 R(4,5) 1.3531 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6353 -DE/DX = 0.0 ! ! R16 R(4,21) 1.0864 -DE/DX = 0.0 ! ! R17 R(5,6) 1.5084 -DE/DX = 0.0 ! ! R18 R(5,14) 2.576 -DE/DX = 0.0 ! ! R19 R(5,22) 1.0849 -DE/DX = 0.0 ! ! R20 R(6,7) 1.5318 -DE/DX = 0.0 ! ! R21 R(6,19) 1.1016 -DE/DX = 0.0 ! ! R22 R(6,20) 1.098 -DE/DX = 0.0 ! ! R23 R(7,16) 1.0839 -DE/DX = 0.0 ! ! R24 R(7,18) 2.5213 -DE/DX = 0.0 ! ! R25 R(9,10) 1.4052 -DE/DX = 0.0 ! ! R26 R(9,11) 1.086 -DE/DX = 0.0 ! ! R27 R(10,12) 1.0853 -DE/DX = 0.0 ! ! R28 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R29 R(13,15) 1.1037 -DE/DX = 0.0 ! ! A1 A(7,1,10) 103.0319 -DE/DX = 0.0 ! ! A2 A(7,1,13) 95.8609 -DE/DX = 0.0 ! ! A3 A(10,1,13) 106.0937 -DE/DX = 0.0 ! ! A4 A(10,1,16) 87.6268 -DE/DX = 0.0 ! ! A5 A(10,1,18) 122.7194 -DE/DX = 0.0 ! ! A6 A(13,1,16) 121.1655 -DE/DX = 0.0 ! ! A7 A(13,1,18) 121.5737 -DE/DX = 0.0 ! ! A8 A(16,1,18) 92.772 -DE/DX = 0.0 ! ! A9 A(3,2,9) 94.6789 -DE/DX = 0.0 ! ! A10 A(3,2,13) 83.7256 -DE/DX = 0.0 ! ! A11 A(3,2,17) 106.4446 -DE/DX = 0.0 ! ! A12 A(8,2,9) 81.3743 -DE/DX = 0.0 ! ! A13 A(8,2,13) 106.462 -DE/DX = 0.0 ! ! A14 A(8,2,17) 98.4853 -DE/DX = 0.0 ! ! A15 A(9,2,13) 107.6691 -DE/DX = 0.0 ! ! A16 A(9,2,17) 125.5129 -DE/DX = 0.0 ! ! A17 A(13,2,17) 123.8707 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.7824 -DE/DX = 0.0 ! ! A19 A(2,3,7) 96.4671 -DE/DX = 0.0 ! ! A20 A(4,3,7) 108.8856 -DE/DX = 0.0 ! ! A21 A(4,3,8) 123.6082 -DE/DX = 0.0 ! ! A22 A(7,3,8) 124.9147 -DE/DX = 0.0 ! ! A23 A(3,4,5) 110.5332 -DE/DX = 0.0 ! ! A24 A(3,4,14) 77.8188 -DE/DX = 0.0 ! ! A25 A(3,4,21) 123.837 -DE/DX = 0.0 ! ! A26 A(5,4,21) 125.5977 -DE/DX = 0.0 ! ! A27 A(14,4,21) 115.0733 -DE/DX = 0.0 ! ! A28 A(4,5,6) 109.492 -DE/DX = 0.0 ! ! A29 A(4,5,22) 126.5989 -DE/DX = 0.0 ! ! A30 A(6,5,14) 79.0086 -DE/DX = 0.0 ! ! A31 A(6,5,22) 123.906 -DE/DX = 0.0 ! ! A32 A(14,5,22) 110.2677 -DE/DX = 0.0 ! ! A33 A(5,6,7) 103.5578 -DE/DX = 0.0 ! ! A34 A(5,6,19) 110.4701 -DE/DX = 0.0 ! ! A35 A(5,6,20) 113.2712 -DE/DX = 0.0 ! ! A36 A(7,6,19) 108.7233 -DE/DX = 0.0 ! ! A37 A(7,6,20) 114.7877 -DE/DX = 0.0 ! ! A38 A(19,6,20) 106.0217 -DE/DX = 0.0 ! ! A39 A(1,7,3) 105.7657 -DE/DX = 0.0 ! ! A40 A(1,7,6) 107.0488 -DE/DX = 0.0 ! ! A41 A(3,7,6) 106.843 -DE/DX = 0.0 ! ! A42 A(3,7,16) 121.2714 -DE/DX = 0.0 ! ! A43 A(3,7,18) 129.4499 -DE/DX = 0.0 ! ! A44 A(6,7,16) 118.1175 -DE/DX = 0.0 ! ! A45 A(6,7,18) 90.245 -DE/DX = 0.0 ! ! A46 A(16,7,18) 87.5425 -DE/DX = 0.0 ! ! A47 A(2,9,10) 109.3964 -DE/DX = 0.0 ! ! A48 A(2,9,11) 125.2661 -DE/DX = 0.0 ! ! A49 A(10,9,11) 125.1141 -DE/DX = 0.0 ! ! A50 A(1,10,9) 108.4884 -DE/DX = 0.0 ! ! A51 A(1,10,12) 125.3003 -DE/DX = 0.0 ! ! A52 A(9,10,12) 125.3386 -DE/DX = 0.0 ! ! A53 A(1,13,2) 100.3474 -DE/DX = 0.0 ! ! A54 A(1,13,14) 115.9268 -DE/DX = 0.0 ! ! A55 A(1,13,15) 108.2378 -DE/DX = 0.0 ! ! A56 A(2,13,14) 115.3354 -DE/DX = 0.0 ! ! A57 A(2,13,15) 109.1831 -DE/DX = 0.0 ! ! A58 A(14,13,15) 107.4582 -DE/DX = 0.0 ! ! A59 A(4,14,13) 111.224 -DE/DX = 0.0 ! ! A60 A(5,14,13) 129.907 -DE/DX = 0.0 ! ! D1 D(10,1,7,3) -68.7567 -DE/DX = 0.0 ! ! D2 D(10,1,7,6) 177.5718 -DE/DX = 0.0 ! ! D3 D(13,1,7,3) 39.29 -DE/DX = 0.0 ! ! D4 D(13,1,7,6) -74.3816 -DE/DX = 0.0 ! ! D5 D(7,1,10,9) 79.5653 -DE/DX = 0.0 ! ! D6 D(7,1,10,12) -90.1831 -DE/DX = 0.0 ! ! D7 D(13,1,10,9) -20.5639 -DE/DX = 0.0 ! ! D8 D(13,1,10,12) 169.6877 -DE/DX = 0.0 ! ! D9 D(16,1,10,9) 101.2476 -DE/DX = 0.0 ! ! D10 D(16,1,10,12) -68.5008 -DE/DX = 0.0 ! ! D11 D(18,1,10,9) -166.9814 -DE/DX = 0.0 ! ! D12 D(18,1,10,12) 23.2702 -DE/DX = 0.0 ! ! D13 D(7,1,13,2) -77.9153 -DE/DX = 0.0 ! ! D14 D(7,1,13,14) 47.0049 -DE/DX = 0.0 ! ! D15 D(7,1,13,15) 167.7634 -DE/DX = 0.0 ! ! D16 D(10,1,13,2) 27.4838 -DE/DX = 0.0 ! ! D17 D(10,1,13,14) 152.404 -DE/DX = 0.0 ! ! D18 D(10,1,13,15) -86.8375 -DE/DX = 0.0 ! ! D19 D(16,1,13,2) -69.6466 -DE/DX = 0.0 ! ! D20 D(16,1,13,14) 55.2735 -DE/DX = 0.0 ! ! D21 D(16,1,13,15) 176.0321 -DE/DX = 0.0 ! ! D22 D(18,1,13,2) 174.3751 -DE/DX = 0.0 ! ! D23 D(18,1,13,14) -60.7047 -DE/DX = 0.0 ! ! D24 D(18,1,13,15) 60.0538 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) -179.867 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) 68.8351 -DE/DX = 0.0 ! ! D27 D(13,2,3,4) 72.8332 -DE/DX = 0.0 ! ! D28 D(13,2,3,7) -38.4646 -DE/DX = 0.0 ! ! D29 D(17,2,3,4) -50.6807 -DE/DX = 0.0 ! ! D30 D(17,2,3,7) -161.9785 -DE/DX = 0.0 ! ! D31 D(3,2,9,10) -70.4156 -DE/DX = 0.0 ! ! D32 D(3,2,9,11) 104.3716 -DE/DX = 0.0 ! ! D33 D(8,2,9,10) -90.1474 -DE/DX = 0.0 ! ! D34 D(8,2,9,11) 84.6398 -DE/DX = 0.0 ! ! D35 D(13,2,9,10) 14.4775 -DE/DX = 0.0 ! ! D36 D(13,2,9,11) -170.7352 -DE/DX = 0.0 ! ! D37 D(17,2,9,10) 175.5459 -DE/DX = 0.0 ! ! D38 D(17,2,9,11) -9.6669 -DE/DX = 0.0 ! ! D39 D(3,2,13,1) 67.5559 -DE/DX = 0.0 ! ! D40 D(3,2,13,14) -57.7676 -DE/DX = 0.0 ! ! D41 D(3,2,13,15) -178.8432 -DE/DX = 0.0 ! ! D42 D(8,2,13,1) 60.6125 -DE/DX = 0.0 ! ! D43 D(8,2,13,14) -64.7111 -DE/DX = 0.0 ! ! D44 D(8,2,13,15) 174.2133 -DE/DX = 0.0 ! ! D45 D(9,2,13,1) -25.3733 -DE/DX = 0.0 ! ! D46 D(9,2,13,14) -150.6968 -DE/DX = 0.0 ! ! D47 D(9,2,13,15) 88.2276 -DE/DX = 0.0 ! ! D48 D(17,2,13,1) 173.1727 -DE/DX = 0.0 ! ! D49 D(17,2,13,14) 47.8492 -DE/DX = 0.0 ! ! D50 D(17,2,13,15) -73.2265 -DE/DX = 0.0 ! ! D51 D(2,3,4,5) -103.3585 -DE/DX = 0.0 ! ! D52 D(2,3,4,14) -37.4791 -DE/DX = 0.0 ! ! D53 D(2,3,4,21) 74.6832 -DE/DX = 0.0 ! ! D54 D(7,3,4,5) -1.442 -DE/DX = 0.0 ! ! D55 D(7,3,4,14) 64.4374 -DE/DX = 0.0 ! ! D56 D(7,3,4,21) 176.5998 -DE/DX = 0.0 ! ! D57 D(8,3,4,5) 161.0535 -DE/DX = 0.0 ! ! D58 D(8,3,4,14) -133.0672 -DE/DX = 0.0 ! ! D59 D(8,3,4,21) -20.9048 -DE/DX = 0.0 ! ! D60 D(2,3,7,1) -0.6537 -DE/DX = 0.0 ! ! D61 D(2,3,7,6) 113.1604 -DE/DX = 0.0 ! ! D62 D(2,3,7,16) -107.3787 -DE/DX = 0.0 ! ! D63 D(2,3,7,18) 8.3928 -DE/DX = 0.0 ! ! D64 D(4,3,7,1) -107.6423 -DE/DX = 0.0 ! ! D65 D(4,3,7,6) 6.1718 -DE/DX = 0.0 ! ! D66 D(4,3,7,16) 145.6327 -DE/DX = 0.0 ! ! D67 D(4,3,7,18) -98.5958 -DE/DX = 0.0 ! ! D68 D(8,3,7,1) 90.1454 -DE/DX = 0.0 ! ! D69 D(8,3,7,6) -156.0405 -DE/DX = 0.0 ! ! D70 D(8,3,7,16) -16.5796 -DE/DX = 0.0 ! ! D71 D(8,3,7,18) 99.1919 -DE/DX = 0.0 ! ! D72 D(3,4,5,6) -4.0888 -DE/DX = 0.0 ! ! D73 D(3,4,5,22) 175.2887 -DE/DX = 0.0 ! ! D74 D(21,4,5,6) 177.9116 -DE/DX = 0.0 ! ! D75 D(21,4,5,22) -2.7108 -DE/DX = 0.0 ! ! D76 D(3,4,14,13) 18.2848 -DE/DX = 0.0 ! ! D77 D(21,4,14,13) -103.5808 -DE/DX = 0.0 ! ! D78 D(4,5,6,7) 7.5202 -DE/DX = 0.0 ! ! D79 D(4,5,6,19) -108.7415 -DE/DX = 0.0 ! ! D80 D(4,5,6,20) 132.4924 -DE/DX = 0.0 ! ! D81 D(14,5,6,7) -64.742 -DE/DX = 0.0 ! ! D82 D(14,5,6,19) 178.9963 -DE/DX = 0.0 ! ! D83 D(14,5,6,20) 60.2302 -DE/DX = 0.0 ! ! D84 D(22,5,6,7) -171.8777 -DE/DX = 0.0 ! ! D85 D(22,5,6,19) 71.8606 -DE/DX = 0.0 ! ! D86 D(22,5,6,20) -46.9055 -DE/DX = 0.0 ! ! D87 D(6,5,14,13) 53.2341 -DE/DX = 0.0 ! ! D88 D(22,5,14,13) 175.513 -DE/DX = 0.0 ! ! D89 D(5,6,7,1) 104.7637 -DE/DX = 0.0 ! ! D90 D(5,6,7,3) -8.1763 -DE/DX = 0.0 ! ! D91 D(5,6,7,16) -149.1354 -DE/DX = 0.0 ! ! D92 D(5,6,7,18) 123.5201 -DE/DX = 0.0 ! ! D93 D(19,6,7,1) -137.7474 -DE/DX = 0.0 ! ! D94 D(19,6,7,3) 109.3126 -DE/DX = 0.0 ! ! D95 D(19,6,7,16) -31.6465 -DE/DX = 0.0 ! ! D96 D(19,6,7,18) -118.991 -DE/DX = 0.0 ! ! D97 D(20,6,7,1) -19.2239 -DE/DX = 0.0 ! ! D98 D(20,6,7,3) -132.164 -DE/DX = 0.0 ! ! D99 D(20,6,7,16) 86.8769 -DE/DX = 0.0 ! ! D100 D(20,6,7,18) -0.4675 -DE/DX = 0.0 ! ! D101 D(2,9,10,1) 4.0499 -DE/DX = 0.0 ! ! D102 D(2,9,10,12) 173.7934 -DE/DX = 0.0 ! ! D103 D(11,9,10,1) -170.7471 -DE/DX = 0.0 ! ! D104 D(11,9,10,12) -1.0036 -DE/DX = 0.0 ! ! D105 D(1,13,14,4) -74.8106 -DE/DX = 0.0 ! ! D106 D(1,13,14,5) -47.1179 -DE/DX = 0.0 ! ! D107 D(2,13,14,4) 42.0063 -DE/DX = 0.0 ! ! D108 D(2,13,14,5) 69.699 -DE/DX = 0.0 ! ! D109 D(15,13,14,4) 164.0125 -DE/DX = 0.0 ! ! 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0097,-0.00000487,-0.00000750,-0.00000399,-0.00000312,-0.00000187,-0.00 000402,-0.00000827,-0.00000865|||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 17 minutes 49.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 20:57:21 2014.