Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Extension\IRC_final.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------- IRC_final --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.56093 0.77499 0.63612 C 0.77341 0.62132 0.59954 C -0.84466 -0.7091 0.91648 H -1.24123 -0.90239 1.92768 C 0.72645 -0.89244 0.861 H 1.13861 -1.19197 1.83892 C -1.6095 1.75423 0.30632 H -1.87243 2.37411 1.18633 H -1.25026 2.4607 -0.46904 C -2.85187 0.98487 -0.19833 H -3.47363 1.64956 -0.82365 H -3.4782 0.69037 0.66484 C -2.46052 -0.27099 -0.99808 H -3.36186 -0.71393 -1.45895 H -1.79777 0.0274 -1.83417 C -1.74452 -1.33723 -0.14317 H -2.49242 -1.98966 0.34339 H -1.14687 -1.99841 -0.80651 C 1.99854 1.33964 0.21204 H 2.46501 1.83741 1.08536 H 1.76482 2.14651 -0.51128 C 2.98037 0.32103 -0.41223 H 3.67988 0.84332 -1.0884 H 3.59676 -0.13346 0.38621 C 2.23989 -0.78885 -1.18045 H 1.58989 -0.32342 -1.9475 H 2.96918 -1.41273 -1.72801 C 1.37914 -1.68652 -0.26716 H 0.59998 -2.19098 -0.87759 H 2.00309 -2.49341 0.15847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3437 estimate D2E/DX2 ! ! R2 R(1,3) 1.5368 estimate D2E/DX2 ! ! R3 R(1,7) 1.4721 estimate D2E/DX2 ! ! R4 R(2,5) 1.5369 estimate D2E/DX2 ! ! R5 R(2,19) 1.4721 estimate D2E/DX2 ! ! R6 R(3,4) 1.1032 estimate D2E/DX2 ! ! R7 R(3,5) 1.5827 estimate D2E/DX2 ! ! R8 R(3,16) 1.5255 estimate D2E/DX2 ! ! R9 R(5,6) 1.1027 estimate D2E/DX2 ! ! R10 R(5,28) 1.5262 estimate D2E/DX2 ! ! R11 R(7,8) 1.1081 estimate D2E/DX2 ! ! R12 R(7,9) 1.1087 estimate D2E/DX2 ! ! R13 R(7,10) 1.546 estimate D2E/DX2 ! ! R14 R(10,11) 1.1043 estimate D2E/DX2 ! ! R15 R(10,12) 1.1064 estimate D2E/DX2 ! ! R16 R(10,13) 1.5395 estimate D2E/DX2 ! ! R17 R(13,14) 1.105 estimate D2E/DX2 ! ! R18 R(13,15) 1.1078 estimate D2E/DX2 ! ! R19 R(13,16) 1.5429 estimate D2E/DX2 ! ! R20 R(16,17) 1.1053 estimate D2E/DX2 ! ! R21 R(16,18) 1.111 estimate D2E/DX2 ! ! R22 R(19,20) 1.1082 estimate D2E/DX2 ! ! R23 R(19,21) 1.1085 estimate D2E/DX2 ! ! R24 R(19,22) 1.5464 estimate D2E/DX2 ! ! R25 R(22,23) 1.1042 estimate D2E/DX2 ! ! R26 R(22,24) 1.1063 estimate D2E/DX2 ! ! R27 R(22,25) 1.5396 estimate D2E/DX2 ! ! R28 R(25,26) 1.1079 estimate D2E/DX2 ! ! R29 R(25,27) 1.1049 estimate D2E/DX2 ! ! R30 R(25,28) 1.543 estimate D2E/DX2 ! ! R31 R(28,29) 1.1109 estimate D2E/DX2 ! ! R32 R(28,30) 1.1052 estimate D2E/DX2 ! ! A1 A(2,1,3) 94.466 estimate D2E/DX2 ! ! A2 A(2,1,7) 141.0155 estimate D2E/DX2 ! ! A3 A(3,1,7) 123.4872 estimate D2E/DX2 ! ! A4 A(1,2,5) 94.4548 estimate D2E/DX2 ! ! A5 A(1,2,19) 141.0612 estimate D2E/DX2 ! ! A6 A(5,2,19) 123.4234 estimate D2E/DX2 ! ! A7 A(1,3,4) 113.7517 estimate D2E/DX2 ! ! A8 A(1,3,5) 85.538 estimate D2E/DX2 ! ! A9 A(1,3,16) 112.3231 estimate D2E/DX2 ! ! A10 A(4,3,5) 111.6323 estimate D2E/DX2 ! ! A11 A(4,3,16) 110.6399 estimate D2E/DX2 ! ! A12 A(5,3,16) 120.8969 estimate D2E/DX2 ! ! A13 A(2,5,3) 85.5376 estimate D2E/DX2 ! ! A14 A(2,5,6) 114.0161 estimate D2E/DX2 ! ! A15 A(2,5,28) 111.9409 estimate D2E/DX2 ! ! A16 A(3,5,6) 111.8025 estimate D2E/DX2 ! ! A17 A(3,5,28) 120.7099 estimate D2E/DX2 ! ! A18 A(6,5,28) 110.7553 estimate D2E/DX2 ! ! A19 A(1,7,8) 111.2978 estimate D2E/DX2 ! ! A20 A(1,7,9) 110.4703 estimate D2E/DX2 ! ! A21 A(1,7,10) 108.3303 estimate D2E/DX2 ! ! A22 A(8,7,9) 106.0101 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.3011 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.4383 estimate D2E/DX2 ! ! A25 A(7,10,11) 109.7412 estimate D2E/DX2 ! ! A26 A(7,10,12) 109.4347 estimate D2E/DX2 ! ! A27 A(7,10,13) 111.7935 estimate D2E/DX2 ! ! A28 A(11,10,12) 106.4551 estimate D2E/DX2 ! ! A29 A(11,10,13) 109.8762 estimate D2E/DX2 ! ! A30 A(12,10,13) 109.3942 estimate D2E/DX2 ! ! A31 A(10,13,14) 109.6525 estimate D2E/DX2 ! ! A32 A(10,13,15) 108.9304 estimate D2E/DX2 ! ! A33 A(10,13,16) 113.1964 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.3307 estimate D2E/DX2 ! ! A35 A(14,13,16) 109.4286 estimate D2E/DX2 ! ! A36 A(15,13,16) 109.0685 estimate D2E/DX2 ! ! A37 A(3,16,13) 111.9679 estimate D2E/DX2 ! ! A38 A(3,16,17) 109.6577 estimate D2E/DX2 ! ! A39 A(3,16,18) 110.0266 estimate D2E/DX2 ! ! A40 A(13,16,17) 109.7442 estimate D2E/DX2 ! ! A41 A(13,16,18) 109.2737 estimate D2E/DX2 ! ! A42 A(17,16,18) 105.9937 estimate D2E/DX2 ! ! A43 A(2,19,20) 111.2264 estimate D2E/DX2 ! ! A44 A(2,19,21) 110.5766 estimate D2E/DX2 ! ! A45 A(2,19,22) 108.2551 estimate D2E/DX2 ! ! A46 A(20,19,21) 106.023 estimate D2E/DX2 ! ! A47 A(20,19,22) 110.289 estimate D2E/DX2 ! ! A48 A(21,19,22) 110.4814 estimate D2E/DX2 ! ! A49 A(19,22,23) 109.7464 estimate D2E/DX2 ! ! A50 A(19,22,24) 109.4507 estimate D2E/DX2 ! ! A51 A(19,22,25) 111.7725 estimate D2E/DX2 ! ! A52 A(23,22,24) 106.4572 estimate D2E/DX2 ! ! A53 A(23,22,25) 109.8839 estimate D2E/DX2 ! ! A54 A(24,22,25) 109.3853 estimate D2E/DX2 ! ! A55 A(22,25,26) 108.9527 estimate D2E/DX2 ! ! A56 A(22,25,27) 109.6854 estimate D2E/DX2 ! ! A57 A(22,25,28) 113.1018 estimate D2E/DX2 ! ! A58 A(26,25,27) 106.3396 estimate D2E/DX2 ! ! A59 A(26,25,28) 109.081 estimate D2E/DX2 ! ! A60 A(27,25,28) 109.4527 estimate D2E/DX2 ! ! A61 A(5,28,25) 111.9251 estimate D2E/DX2 ! ! A62 A(5,28,29) 110.0284 estimate D2E/DX2 ! ! A63 A(5,28,30) 109.6701 estimate D2E/DX2 ! ! A64 A(25,28,29) 109.2806 estimate D2E/DX2 ! ! A65 A(25,28,30) 109.7395 estimate D2E/DX2 ! ! A66 A(29,28,30) 106.0241 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.4724 estimate D2E/DX2 ! ! D2 D(3,1,2,19) 167.7625 estimate D2E/DX2 ! ! D3 D(7,1,2,5) -167.0045 estimate D2E/DX2 ! ! D4 D(7,1,2,19) 0.2856 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 111.2353 estimate D2E/DX2 ! ! D6 D(2,1,3,5) -0.4587 estimate D2E/DX2 ! ! D7 D(2,1,3,16) -122.1096 estimate D2E/DX2 ! ! D8 D(7,1,3,4) -78.1784 estimate D2E/DX2 ! ! D9 D(7,1,3,5) 170.1276 estimate D2E/DX2 ! ! D10 D(7,1,3,16) 48.4767 estimate D2E/DX2 ! ! D11 D(2,1,7,8) -93.8059 estimate D2E/DX2 ! ! D12 D(2,1,7,9) 23.6781 estimate D2E/DX2 ! ! D13 D(2,1,7,10) 144.7648 estimate D2E/DX2 ! ! D14 D(3,1,7,8) 101.2167 estimate D2E/DX2 ! ! D15 D(3,1,7,9) -141.2993 estimate D2E/DX2 ! ! D16 D(3,1,7,10) -20.2126 estimate D2E/DX2 ! ! D17 D(1,2,5,3) -0.4586 estimate D2E/DX2 ! ! D18 D(1,2,5,6) -112.3638 estimate D2E/DX2 ! ! D19 D(1,2,5,28) 120.9277 estimate D2E/DX2 ! ! D20 D(19,2,5,3) -170.9222 estimate D2E/DX2 ! ! D21 D(19,2,5,6) 77.1727 estimate D2E/DX2 ! ! D22 D(19,2,5,28) -49.5358 estimate D2E/DX2 ! ! D23 D(1,2,19,20) 96.2308 estimate D2E/DX2 ! ! D24 D(1,2,19,21) -21.292 estimate D2E/DX2 ! ! D25 D(1,2,19,22) -142.4489 estimate D2E/DX2 ! ! D26 D(5,2,19,20) -99.0062 estimate D2E/DX2 ! ! D27 D(5,2,19,21) 143.471 estimate D2E/DX2 ! ! D28 D(5,2,19,22) 22.3141 estimate D2E/DX2 ! ! D29 D(1,3,5,2) 0.401 estimate D2E/DX2 ! ! D30 D(1,3,5,6) 114.5093 estimate D2E/DX2 ! ! D31 D(1,3,5,28) -112.5263 estimate D2E/DX2 ! ! D32 D(4,3,5,2) -113.4063 estimate D2E/DX2 ! ! D33 D(4,3,5,6) 0.702 estimate D2E/DX2 ! ! D34 D(4,3,5,28) 133.6664 estimate D2E/DX2 ! ! D35 D(16,3,5,2) 113.8101 estimate D2E/DX2 ! ! D36 D(16,3,5,6) -132.0817 estimate D2E/DX2 ! ! D37 D(16,3,5,28) 0.8828 estimate D2E/DX2 ! ! D38 D(1,3,16,13) -15.9427 estimate D2E/DX2 ! ! D39 D(1,3,16,17) -138.0095 estimate D2E/DX2 ! ! D40 D(1,3,16,18) 105.7833 estimate D2E/DX2 ! ! D41 D(4,3,16,13) 112.3683 estimate D2E/DX2 ! ! D42 D(4,3,16,17) -9.6985 estimate D2E/DX2 ! ! D43 D(4,3,16,18) -125.9057 estimate D2E/DX2 ! ! D44 D(5,3,16,13) -114.4365 estimate D2E/DX2 ! ! D45 D(5,3,16,17) 123.4968 estimate D2E/DX2 ! ! D46 D(5,3,16,18) 7.2895 estimate D2E/DX2 ! ! D47 D(2,5,28,25) 15.2262 estimate D2E/DX2 ! ! D48 D(2,5,28,29) -106.4809 estimate D2E/DX2 ! ! D49 D(2,5,28,30) 137.2669 estimate D2E/DX2 ! ! D50 D(3,5,28,25) 113.3732 estimate D2E/DX2 ! ! D51 D(3,5,28,29) -8.3338 estimate D2E/DX2 ! ! D52 D(3,5,28,30) -124.5861 estimate D2E/DX2 ! ! D53 D(6,5,28,25) -113.2278 estimate D2E/DX2 ! ! D54 D(6,5,28,29) 125.0652 estimate D2E/DX2 ! ! D55 D(6,5,28,30) 8.8129 estimate D2E/DX2 ! ! D56 D(1,7,10,11) -156.9392 estimate D2E/DX2 ! ! D57 D(1,7,10,12) 86.5892 estimate D2E/DX2 ! ! D58 D(1,7,10,13) -34.764 estimate D2E/DX2 ! ! D59 D(8,7,10,11) 81.0194 estimate D2E/DX2 ! ! D60 D(8,7,10,12) -35.4523 estimate D2E/DX2 ! ! D61 D(8,7,10,13) -156.8054 estimate D2E/DX2 ! ! D62 D(9,7,10,11) -35.8327 estimate D2E/DX2 ! ! D63 D(9,7,10,12) -152.3043 estimate D2E/DX2 ! ! D64 D(9,7,10,13) 86.3426 estimate D2E/DX2 ! ! D65 D(7,10,13,14) -172.1621 estimate D2E/DX2 ! ! D66 D(7,10,13,15) -56.1778 estimate D2E/DX2 ! ! D67 D(7,10,13,16) 65.3375 estimate D2E/DX2 ! ! D68 D(11,10,13,14) -50.0643 estimate D2E/DX2 ! ! D69 D(11,10,13,15) 65.92 estimate D2E/DX2 ! ! D70 D(11,10,13,16) -172.5647 estimate D2E/DX2 ! ! D71 D(12,10,13,14) 66.4613 estimate D2E/DX2 ! ! D72 D(12,10,13,15) -177.5544 estimate D2E/DX2 ! ! D73 D(12,10,13,16) -56.0391 estimate D2E/DX2 ! ! D74 D(10,13,16,3) -35.4789 estimate D2E/DX2 ! ! D75 D(10,13,16,17) 86.5384 estimate D2E/DX2 ! ! D76 D(10,13,16,18) -157.6361 estimate D2E/DX2 ! ! D77 D(14,13,16,3) -158.1037 estimate D2E/DX2 ! ! D78 D(14,13,16,17) -36.0865 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 79.739 estimate D2E/DX2 ! ! D80 D(15,13,16,3) 85.9588 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -152.024 estimate D2E/DX2 ! ! D82 D(15,13,16,18) -36.1985 estimate D2E/DX2 ! ! D83 D(2,19,22,23) 155.5021 estimate D2E/DX2 ! ! D84 D(2,19,22,24) -88.0114 estimate D2E/DX2 ! ! D85 D(2,19,22,25) 33.3276 estimate D2E/DX2 ! ! D86 D(20,19,22,23) -82.6002 estimate D2E/DX2 ! ! D87 D(20,19,22,24) 33.8862 estimate D2E/DX2 ! ! D88 D(20,19,22,25) 155.2253 estimate D2E/DX2 ! ! D89 D(21,19,22,23) 34.2863 estimate D2E/DX2 ! ! D90 D(21,19,22,24) 150.7727 estimate D2E/DX2 ! ! D91 D(21,19,22,25) -87.8882 estimate D2E/DX2 ! ! D92 D(19,22,25,26) 56.0749 estimate D2E/DX2 ! ! D93 D(19,22,25,27) 172.1008 estimate D2E/DX2 ! ! D94 D(19,22,25,28) -65.4094 estimate D2E/DX2 ! ! D95 D(23,22,25,26) -66.0207 estimate D2E/DX2 ! ! D96 D(23,22,25,27) 50.0052 estimate D2E/DX2 ! ! D97 D(23,22,25,28) 172.495 estimate D2E/DX2 ! ! D98 D(24,22,25,26) 177.4518 estimate D2E/DX2 ! ! D99 D(24,22,25,27) -66.5222 estimate D2E/DX2 ! ! D100 D(24,22,25,28) 55.9676 estimate D2E/DX2 ! ! D101 D(22,25,28,5) 36.6323 estimate D2E/DX2 ! ! D102 D(22,25,28,29) 158.7682 estimate D2E/DX2 ! ! D103 D(22,25,28,30) -85.3686 estimate D2E/DX2 ! ! D104 D(26,25,28,5) -84.7796 estimate D2E/DX2 ! ! D105 D(26,25,28,29) 37.3562 estimate D2E/DX2 ! ! D106 D(26,25,28,30) 153.2195 estimate D2E/DX2 ! ! D107 D(27,25,28,5) 159.2517 estimate D2E/DX2 ! ! D108 D(27,25,28,29) -78.6125 estimate D2E/DX2 ! ! D109 D(27,25,28,30) 37.2508 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560927 0.774986 0.636118 2 6 0 0.773408 0.621318 0.599544 3 6 0 -0.844656 -0.709098 0.916475 4 1 0 -1.241227 -0.902385 1.927675 5 6 0 0.726452 -0.892442 0.860995 6 1 0 1.138613 -1.191969 1.838921 7 6 0 -1.609498 1.754228 0.306316 8 1 0 -1.872429 2.374113 1.186334 9 1 0 -1.250256 2.460699 -0.469035 10 6 0 -2.851867 0.984871 -0.198327 11 1 0 -3.473628 1.649557 -0.823646 12 1 0 -3.478201 0.690370 0.664843 13 6 0 -2.460518 -0.270990 -0.998081 14 1 0 -3.361862 -0.713926 -1.458946 15 1 0 -1.797771 0.027401 -1.834167 16 6 0 -1.744515 -1.337232 -0.143173 17 1 0 -2.492415 -1.989657 0.343388 18 1 0 -1.146870 -1.998409 -0.806507 19 6 0 1.998538 1.339644 0.212041 20 1 0 2.465012 1.837414 1.085359 21 1 0 1.764816 2.146507 -0.511279 22 6 0 2.980374 0.321032 -0.412230 23 1 0 3.679882 0.843320 -1.088400 24 1 0 3.596755 -0.133459 0.386205 25 6 0 2.239890 -0.788853 -1.180446 26 1 0 1.589885 -0.323422 -1.947500 27 1 0 2.969179 -1.412725 -1.728005 28 6 0 1.379139 -1.686521 -0.267164 29 1 0 0.599983 -2.190978 -0.877590 30 1 0 2.003092 -2.493408 0.158474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343652 0.000000 3 C 1.536752 2.118628 0.000000 4 H 2.223623 2.853832 1.103247 0.000000 5 C 2.118544 1.536890 1.582742 2.238228 0.000000 6 H 2.864277 2.226531 2.239961 2.399036 1.102693 7 C 1.472136 2.654752 2.650519 3.134010 3.573401 8 H 2.140089 3.227548 3.261186 3.418105 4.186933 9 H 2.130297 2.936052 3.483068 4.129726 4.113382 10 C 2.447194 3.729797 2.853281 3.267381 4.177420 11 H 3.373368 4.595657 3.937355 4.366439 5.190419 12 H 2.918642 4.252671 2.992890 3.022526 4.496985 13 C 2.715349 3.715763 2.543319 3.231931 3.741543 14 H 3.801498 4.808401 3.461065 4.000226 4.704073 15 H 2.861988 3.589798 3.002814 3.914805 3.805484 16 C 2.543549 3.275284 1.525501 2.175041 2.704047 17 H 3.385201 4.189082 2.164109 2.292945 3.439899 18 H 3.180600 3.539409 2.173091 2.947189 2.740996 19 C 2.655097 1.472105 3.574538 4.297228 2.649821 20 H 3.238345 2.139259 4.179372 4.685318 3.244232 21 H 2.933713 2.131436 4.123385 4.927528 3.492355 22 C 3.721011 2.446335 4.178215 4.979339 2.858983 23 H 4.578547 3.368387 5.186614 6.030050 3.941543 24 H 4.263103 2.930271 4.509842 5.135508 3.006679 25 C 3.686472 2.703242 3.730665 4.668135 2.543365 26 H 3.536605 2.836653 3.778636 4.833981 2.992815 27 H 4.778787 3.791599 4.694007 5.599282 3.464598 28 C 3.261716 2.538546 2.702151 3.506923 1.526206 29 H 3.526467 3.181353 2.738908 3.594445 2.173676 30 H 4.181475 3.377600 3.444996 4.023311 2.164818 6 7 8 9 10 6 H 0.000000 7 C 4.310576 0.000000 8 H 4.712662 1.108071 0.000000 9 H 4.937139 1.108749 1.770549 0.000000 10 C 4.981259 1.545980 2.192391 2.194655 0.000000 11 H 6.036249 2.182373 2.669989 2.393133 1.104273 12 H 5.122171 2.179997 2.384418 3.063247 1.106385 13 C 4.674455 2.554837 3.480530 3.034262 1.539463 14 H 5.599886 3.504100 4.330347 3.939168 2.176044 15 H 4.858064 2.756637 3.825710 2.843290 2.168834 16 C 3.501746 3.126883 3.944367 3.843795 2.573214 17 H 4.007155 3.846764 4.487475 4.691339 3.044746 18 H 3.587766 3.941406 4.859712 4.473055 3.489535 19 C 3.129740 3.633000 4.123561 3.503611 4.880645 20 H 3.391807 4.149152 4.371686 4.075272 5.535692 21 H 4.130495 3.494043 4.020354 3.031693 4.770859 22 C 3.278557 4.861819 5.506382 4.741269 5.873795 23 H 4.378317 5.545496 6.192407 5.225494 6.593634 24 H 3.045208 5.538485 6.069604 5.563686 6.570926 25 C 3.239119 4.847217 5.702383 4.821495 5.480570 26 H 3.910883 4.430843 5.393072 4.243064 4.949788 27 H 4.015304 5.927254 6.802550 5.864474 6.478654 28 C 2.176701 4.593428 5.401305 4.914662 5.004247 29 H 2.944074 4.674194 5.586829 5.022788 4.739481 30 H 2.294552 5.578089 6.306260 5.959968 5.983006 11 12 13 14 15 11 H 0.000000 12 H 1.770780 0.000000 13 C 2.178376 2.173754 0.000000 14 H 2.449928 2.548737 1.104993 0.000000 15 H 2.541857 3.083573 1.107841 1.771084 0.000000 16 C 3.517639 2.787423 1.542854 2.176139 2.173596 17 H 3.945710 2.873613 2.180452 2.373149 3.048409 18 H 4.326864 3.850910 2.178611 2.642303 2.362978 19 C 5.577929 5.533648 4.893027 5.978565 4.507872 20 H 6.240756 6.067481 5.748646 6.850933 5.474587 21 H 5.271226 5.567120 4.892312 5.946678 4.351169 22 C 6.602150 6.558177 5.504273 6.510815 4.993876 23 H 7.203667 7.371255 6.241343 7.221390 5.588074 24 H 7.391428 7.128207 6.214959 7.222456 5.835824 25 C 6.222334 6.187872 4.732365 5.609171 4.170891 26 H 5.549311 5.791166 4.160518 4.991090 3.407658 27 H 7.190633 7.191484 5.596245 6.375170 4.980868 28 C 5.915102 5.487440 4.157034 4.984313 3.935198 29 H 5.598833 5.226170 3.614905 4.268006 3.403743 30 H 6.937087 6.359043 5.118650 5.879229 4.977113 16 17 18 19 20 16 C 0.000000 17 H 1.105330 0.000000 18 H 1.111012 1.769979 0.000000 19 C 4.615440 5.591972 4.698258 0.000000 20 H 5.413667 6.306590 5.598070 1.108177 0.000000 21 H 4.958563 5.996860 5.073993 1.108533 1.770612 22 C 5.014659 5.988461 4.750727 1.546379 2.192666 23 H 5.922191 6.940679 5.608246 2.182751 2.681298 24 H 5.500770 6.365948 5.234747 2.180519 2.377814 25 C 4.153569 5.114559 3.615660 2.554950 3.475893 26 H 3.924491 4.968871 3.405477 2.756157 3.825349 27 H 4.973560 5.869628 4.258409 3.504491 4.328118 28 C 3.145567 3.931106 2.601708 3.125855 3.927666 29 H 2.600946 3.330802 1.758872 3.950765 4.853807 30 H 3.933483 4.527421 3.331437 3.833429 4.452921 21 22 23 24 25 21 H 0.000000 22 C 2.195393 0.000000 23 H 2.387225 1.104220 0.000000 24 H 3.059366 1.106339 1.770725 0.000000 25 C 3.047920 1.539583 2.178540 2.173711 0.000000 26 H 2.862496 2.169294 2.543114 3.083795 1.107928 27 H 3.949563 2.176535 2.450292 2.549560 1.104943 28 C 3.860109 2.572016 3.516809 2.785088 1.542979 29 H 4.506084 3.491850 4.328647 3.848533 2.178755 30 H 4.694055 3.033456 3.937013 2.856743 2.180433 26 27 28 29 30 26 H 0.000000 27 H 1.771217 0.000000 28 C 2.173932 2.176522 0.000000 29 H 2.369046 2.634762 1.110937 0.000000 30 H 3.052000 2.379076 1.105238 1.770200 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.663829 0.818070 0.497618 2 6 0 0.679774 0.813432 0.508151 3 6 0 -0.792679 -0.614811 1.037857 4 1 0 -1.200147 -0.668728 2.061682 5 6 0 0.790032 -0.624837 1.038486 6 1 0 1.198730 -0.696351 2.060143 7 6 0 -1.801451 1.596882 -0.018574 8 1 0 -2.160767 2.329591 0.730993 9 1 0 -1.495392 2.190145 -0.903839 10 6 0 -2.933981 0.613418 -0.393048 11 1 0 -3.603006 1.080774 -1.136958 12 1 0 -3.553521 0.408013 0.500297 13 6 0 -2.380162 -0.711938 -0.946819 14 1 0 -3.211193 -1.329700 -1.332522 15 1 0 -1.725805 -0.493755 -1.813723 16 6 0 -1.581394 -1.520112 0.096841 17 1 0 -2.269552 -2.156307 0.682886 18 1 0 -0.892489 -2.216420 -0.427479 19 6 0 1.831385 1.586078 0.014283 20 1 0 2.210261 2.281369 0.789577 21 1 0 1.535615 2.219154 -0.846286 22 6 0 2.939766 0.591168 -0.401568 23 1 0 3.600619 1.060868 -1.151207 24 1 0 3.574474 0.359487 0.474477 25 6 0 2.352161 -0.714887 -0.966595 26 1 0 1.681776 -0.470753 -1.814231 27 1 0 3.163778 -1.339101 -1.381967 28 6 0 1.564128 -1.527597 0.081875 29 1 0 0.866350 -2.218214 -0.438062 30 1 0 2.257765 -2.169269 0.655178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7194424 0.7253126 0.6140614 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.254455274587 1.545928140505 0.940361140587 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.284586369924 1.537164090707 0.960266561146 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.497946178110 -1.161823532442 1.961265959964 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -2.267948344644 -1.263712553518 3.896014179994 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 1.492943179234 -1.180771542094 1.962453480371 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.265271549141 -1.315912938075 3.893105977794 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.404248507014 3.017669761317 -0.035100424842 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -4.083256933651 4.402289545012 1.381376510222 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -2.825881636905 4.138773539901 -1.708007571438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -5.544419941173 1.159192963379 -0.742753847436 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -6.808694807308 2.042367743866 -2.148539176495 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -6.715181513437 0.771033701953 0.945424408287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -4.497853494802 -1.345368108287 -1.789228029028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -6.068275299350 -2.512768720829 -2.518101507783 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -3.261298276638 -0.933061656970 -3.427440543775 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -2.988401864954 -2.872594530377 0.183003694900 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -4.288832380096 -4.074829076283 1.290467809236 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -1.686560096226 -4.188426236522 -0.807817468144 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 3.460816012482 2.997252201412 0.026991858224 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 4.176787388931 4.311163190652 1.492084056119 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 2.901892468475 4.193592867894 -1.599249563993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 49 - 52 5.555353312566 1.117146122264 -0.758854334202 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 53 - 53 6.804184351847 2.004750512803 -2.175465162636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 6.754777114649 0.679331362714 0.896631808245 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C25 Shell 25 SP 6 bf 55 - 58 4.444939681038 -1.350941364114 -1.826600459350 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H26 Shell 26 S 6 bf 59 - 59 3.178095679024 -0.889594971767 -3.428400523061 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 60 - 60 5.978674654009 -2.530533850373 -2.611540056127 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C28 Shell 28 SP 6 bf 61 - 64 2.955773925506 -2.886740905856 0.154722248593 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H29 Shell 29 S 6 bf 65 - 65 1.637164543935 -4.191817041720 -0.827818029942 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 4.266558217581 -4.099325197216 1.238107759938 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.7288468831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.108731340492E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0002 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.11727 -1.05299 -1.00394 -0.96732 -0.92973 Alpha occ. eigenvalues -- -0.85738 -0.81854 -0.80593 -0.74147 -0.69461 Alpha occ. eigenvalues -- -0.67075 -0.61675 -0.60047 -0.58687 -0.56432 Alpha occ. eigenvalues -- -0.56069 -0.52392 -0.51336 -0.50662 -0.50153 Alpha occ. eigenvalues -- -0.46807 -0.46782 -0.46145 -0.45159 -0.44103 Alpha occ. eigenvalues -- -0.43177 -0.43143 -0.41795 -0.40207 -0.40110 Alpha occ. eigenvalues -- -0.38893 -0.37181 -0.32020 Alpha virt. eigenvalues -- 0.05921 0.13509 0.13626 0.15034 0.15716 Alpha virt. eigenvalues -- 0.16080 0.16231 0.16454 0.16867 0.17858 Alpha virt. eigenvalues -- 0.17947 0.18405 0.19755 0.19953 0.20576 Alpha virt. eigenvalues -- 0.21150 0.21262 0.21657 0.22415 0.22571 Alpha virt. eigenvalues -- 0.22673 0.23129 0.23153 0.23225 0.23869 Alpha virt. eigenvalues -- 0.23995 0.24059 0.24242 0.24289 0.24556 Alpha virt. eigenvalues -- 0.24606 0.25213 0.25552 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11727 -1.05299 -1.00394 -0.96732 -0.92973 1 1 C 1S 0.37710 0.14338 -0.16370 -0.27120 -0.10239 2 1PX 0.08830 -0.12728 -0.15534 -0.02758 0.09689 3 1PY -0.10272 -0.00330 0.10001 -0.10807 -0.07769 4 1PZ 0.01756 -0.02345 -0.07720 0.03484 0.03205 5 2 C 1S 0.37759 -0.14377 -0.16240 -0.26962 0.10563 6 1PX -0.08891 -0.12655 0.15818 0.02758 0.09785 7 1PY -0.10237 0.00426 0.09915 -0.10770 0.07843 8 1PZ 0.01537 0.02274 -0.07529 0.03432 -0.02913 9 3 C 1S 0.37223 0.13403 -0.21444 0.12310 0.11219 10 1PX 0.07690 -0.08402 -0.11707 -0.03167 -0.07274 11 1PY 0.07224 0.00808 -0.06837 -0.14102 -0.07340 12 1PZ -0.06221 -0.04496 -0.02521 -0.03119 -0.03458 13 4 H 1S 0.12912 0.05697 -0.08195 0.05246 0.05082 14 5 C 1S 0.37272 -0.13256 -0.21380 0.12248 -0.11139 15 1PX -0.07570 -0.08346 0.11640 0.02931 -0.07207 16 1PY 0.07354 -0.00819 -0.06916 -0.14008 0.07514 17 1PZ -0.06283 0.04488 -0.02547 -0.03201 0.03702 18 6 H 1S 0.12884 -0.05622 -0.08134 0.05252 -0.04994 19 7 C 1S 0.15985 0.27330 0.20397 -0.31167 -0.33392 20 1PX 0.03515 -0.02802 -0.08269 -0.04201 0.01701 21 1PY -0.06257 -0.07351 -0.03016 0.00468 -0.00476 22 1PZ 0.01314 -0.00577 -0.03935 -0.01459 -0.00390 23 8 H 1S 0.05531 0.10352 0.08222 -0.13776 -0.15608 24 9 H 1S 0.06056 0.10295 0.08899 -0.14123 -0.14557 25 10 C 1S 0.13838 0.32106 0.33457 -0.09734 -0.14209 26 1PX 0.04821 0.06515 0.03207 -0.03543 -0.03121 27 1PY -0.01782 -0.02289 -0.01946 -0.10113 -0.13235 28 1PZ 0.00840 0.00258 -0.01754 -0.02749 -0.03509 29 11 H 1S 0.04573 0.12423 0.14608 -0.04631 -0.07162 30 12 H 1S 0.05861 0.13433 0.13802 -0.03447 -0.05507 31 13 C 1S 0.15830 0.29907 0.28817 0.17663 0.21949 32 1PX 0.03086 0.00664 -0.02828 0.03884 0.04211 33 1PY 0.01359 0.04323 0.05069 -0.09008 -0.10810 34 1PZ 0.04404 0.05457 0.02065 0.03110 0.03136 35 14 H 1S 0.05308 0.11570 0.12568 0.08627 0.10993 36 15 H 1S 0.07046 0.12307 0.12024 0.06885 0.08594 37 16 C 1S 0.21314 0.22444 0.09170 0.32960 0.33298 38 1PX 0.03817 -0.03527 -0.07754 0.00951 -0.03348 39 1PY 0.06576 0.06419 0.00949 -0.01144 0.00580 40 1PZ 0.01591 -0.02008 -0.07091 -0.01028 -0.01979 41 17 H 1S 0.07525 0.09205 0.04483 0.14764 0.15619 42 18 H 1S 0.09577 0.07121 0.03377 0.17249 0.13092 43 19 C 1S 0.16051 -0.27202 0.20622 -0.30765 0.33742 44 1PX -0.03618 -0.02583 0.08191 0.04245 0.01638 45 1PY -0.06273 0.07346 -0.03124 0.00429 0.00454 46 1PZ 0.01145 0.00773 -0.04072 -0.01358 0.00402 47 20 H 1S 0.05569 -0.10330 0.08305 -0.13548 0.15766 48 21 H 1S 0.06050 -0.10219 0.08973 -0.14002 0.14741 49 22 C 1S 0.13949 -0.31854 0.33694 -0.09492 0.14237 50 1PX -0.04879 0.06514 -0.03302 0.03294 -0.02863 51 1PY -0.01746 0.02158 -0.01857 -0.10007 0.13338 52 1PZ 0.00877 -0.00355 -0.01674 -0.02935 0.03854 53 23 H 1S 0.04616 -0.12322 0.14697 -0.04526 0.07176 54 24 H 1S 0.05886 -0.13323 0.13931 -0.03328 0.05516 55 25 C 1S 0.16030 -0.29634 0.28912 0.17538 -0.22188 56 1PX -0.03033 0.00475 0.03007 -0.03885 0.04336 57 1PY 0.01350 -0.04228 0.05024 -0.08901 0.10857 58 1PZ 0.04520 -0.05511 0.02146 0.03037 -0.03067 59 26 H 1S 0.07169 -0.12187 0.12023 0.06806 -0.08691 60 27 H 1S 0.05368 -0.11451 0.12609 0.08572 -0.11109 61 28 C 1S 0.21489 -0.22201 0.09227 0.32698 -0.33579 62 1PX -0.03755 -0.03546 0.07721 -0.01001 -0.03305 63 1PY 0.06659 -0.06375 0.00960 -0.01139 -0.00560 64 1PZ 0.01655 0.01973 -0.07155 -0.01036 0.02101 65 29 H 1S 0.09630 -0.06996 0.03384 0.17158 -0.13268 66 30 H 1S 0.07583 -0.09127 0.04543 0.14633 -0.15723 6 7 8 9 10 O O O O O Eigenvalues -- -0.85738 -0.81854 -0.80593 -0.74147 -0.69461 1 1 C 1S -0.18688 -0.03098 -0.25387 0.06787 0.21754 2 1PX 0.13527 -0.12589 -0.14966 -0.05618 -0.13136 3 1PY 0.01351 0.14115 -0.10940 0.10527 -0.09535 4 1PZ -0.00597 -0.07983 0.06886 -0.05563 0.03922 5 2 C 1S 0.18609 -0.03082 -0.25460 -0.06825 -0.21354 6 1PX 0.13590 0.12825 0.14731 -0.05905 -0.13425 7 1PY -0.01562 0.13982 -0.11045 -0.10721 0.09715 8 1PZ 0.00899 -0.07633 0.07054 0.05243 -0.03965 9 3 C 1S -0.25131 -0.03366 0.26310 -0.20088 0.20678 10 1PX 0.13023 -0.09241 0.03086 0.10462 -0.07791 11 1PY 0.00273 -0.14553 -0.09924 0.03708 0.15690 12 1PZ 0.02290 -0.05149 0.10643 -0.03766 0.03195 13 4 H 1S -0.12938 -0.01371 0.17506 -0.13778 0.12550 14 5 C 1S 0.25257 -0.03164 0.26215 0.20251 -0.21185 15 1PX 0.13018 0.09163 -0.03243 0.10302 -0.07855 16 1PY -0.00353 -0.14583 -0.09966 -0.03865 -0.15407 17 1PZ -0.02233 -0.05172 0.10644 0.03728 -0.03888 18 6 H 1S 0.13050 -0.01166 0.17511 0.13844 -0.13070 19 7 C 1S -0.16457 0.27428 0.03768 0.17211 -0.11860 20 1PX -0.10296 0.05498 -0.18400 0.14313 0.13099 21 1PY -0.01173 0.08728 -0.00360 0.08136 -0.16330 22 1PZ -0.06646 0.01946 -0.02069 0.00821 0.06527 23 8 H 1S -0.08288 0.15193 0.04198 0.08516 -0.12028 24 9 H 1S -0.06107 0.14921 -0.00422 0.12102 -0.11695 25 10 C 1S 0.24852 -0.18889 0.22306 -0.27128 -0.04698 26 1PX -0.07674 0.08104 -0.05729 0.13947 0.06208 27 1PY -0.07962 0.12053 0.10305 -0.03240 -0.14364 28 1PZ -0.08040 0.06906 0.05160 -0.05354 -0.03314 29 11 H 1S 0.15023 -0.11115 0.12578 -0.16128 -0.06924 30 12 H 1S 0.10573 -0.09039 0.13281 -0.19327 -0.04390 31 13 C 1S 0.23661 -0.18604 -0.22790 0.22120 0.12342 32 1PX -0.10226 0.10494 -0.04279 0.06635 -0.01928 33 1PY 0.07509 -0.10103 0.10159 -0.11631 0.10237 34 1PZ -0.06963 0.05975 0.05938 -0.11513 -0.06648 35 14 H 1S 0.14015 -0.10895 -0.12932 0.13430 0.04435 36 15 H 1S 0.11015 -0.08384 -0.13375 0.16372 0.09147 37 16 C 1S -0.20259 0.26247 -0.03546 -0.02205 -0.24086 38 1PX -0.06606 0.05316 0.08467 -0.05820 0.03271 39 1PY -0.00567 -0.09238 0.01445 -0.02276 0.20253 40 1PZ -0.11298 0.03951 0.16225 -0.18031 0.01621 41 17 H 1S -0.10001 0.14080 -0.00064 -0.03879 -0.19039 42 18 H 1S -0.07324 0.17362 -0.03698 0.02619 -0.16423 43 19 C 1S 0.16452 0.27341 0.03774 -0.17319 0.11571 44 1PX -0.10144 -0.05275 0.18382 0.14205 0.13411 45 1PY 0.01201 0.08738 -0.00532 -0.08401 0.16044 46 1PZ 0.06817 0.02253 -0.02107 -0.01322 -0.06155 47 20 H 1S 0.08353 0.15121 0.04289 -0.08587 0.11722 48 21 H 1S 0.06073 0.14905 -0.00385 -0.12089 0.11581 49 22 C 1S -0.24810 -0.18870 0.22305 0.27275 0.05070 50 1PX -0.07373 -0.07722 0.06062 0.14161 0.06867 51 1PY 0.07937 0.12026 0.10041 0.02931 0.14186 52 1PZ 0.08291 0.07323 0.05217 0.05055 0.03805 53 23 H 1S -0.14989 -0.11116 0.12581 0.16239 0.07072 54 24 H 1S -0.10585 -0.08996 0.13304 0.19379 0.04883 55 25 C 1S -0.23644 -0.18660 -0.22557 -0.22170 -0.12818 56 1PX -0.10189 -0.10468 0.04607 0.07085 -0.01811 57 1PY -0.07398 -0.10024 0.09892 0.11440 -0.10401 58 1PZ 0.07014 0.06072 0.05953 0.11505 0.07003 59 26 H 1S -0.10977 -0.08442 -0.13277 -0.16340 -0.09658 60 27 H 1S -0.14019 -0.10911 -0.12777 -0.13486 -0.04686 61 28 C 1S 0.20167 0.26276 -0.03507 0.02069 0.24526 62 1PX -0.06454 -0.05311 -0.08137 -0.05586 0.03146 63 1PY 0.00543 -0.09235 0.01277 0.02155 -0.20516 64 1PZ 0.11431 0.04046 0.16213 0.18186 -0.01857 65 29 H 1S 0.07254 0.17359 -0.03656 -0.02694 0.16793 66 30 H 1S 0.09965 0.14109 -0.00003 0.03855 0.19298 11 12 13 14 15 O O O O O Eigenvalues -- -0.67075 -0.61675 -0.60047 -0.58687 -0.56432 1 1 C 1S -0.15540 0.08251 0.00408 0.16726 0.00876 2 1PX -0.18523 -0.04750 -0.24348 -0.12922 -0.01313 3 1PY -0.00760 0.13570 -0.11106 0.04778 -0.05601 4 1PZ 0.04007 0.11704 -0.08026 -0.01885 -0.04920 5 2 C 1S -0.16076 0.08297 0.00322 -0.16664 -0.01457 6 1PX 0.18149 0.04704 0.24315 -0.12812 -0.00381 7 1PY -0.00655 0.13255 -0.11298 -0.04291 0.02898 8 1PZ 0.04313 0.11820 -0.07723 0.01449 0.09213 9 3 C 1S 0.18666 -0.02357 0.00828 -0.19073 -0.06615 10 1PX 0.03953 -0.17724 -0.16355 0.09201 0.05102 11 1PY -0.02225 0.05579 0.05863 0.10144 -0.00005 12 1PZ 0.18762 0.22605 -0.17222 -0.11442 -0.18670 13 4 H 1S 0.19034 0.17175 -0.06388 -0.18964 -0.16763 14 5 C 1S 0.18124 -0.02283 0.00879 0.19219 0.05925 15 1PX -0.04191 0.17813 0.16437 0.09234 0.02633 16 1PY -0.02672 0.05268 0.05824 -0.10750 0.03542 17 1PZ 0.18768 0.22540 -0.17036 0.11470 0.17514 18 6 H 1S 0.18761 0.17132 -0.06255 0.19230 0.14797 19 7 C 1S 0.14267 -0.00983 0.00155 -0.04946 -0.02875 20 1PX 0.02319 0.06588 0.01644 0.08733 -0.03188 21 1PY 0.10379 -0.00208 -0.24350 -0.20621 -0.19584 22 1PZ -0.01484 0.19489 0.05009 0.20927 -0.16643 23 8 H 1S 0.09782 0.06686 -0.08778 -0.03995 -0.17439 24 9 H 1S 0.11344 -0.09601 -0.11211 -0.19408 -0.00152 25 10 C 1S -0.19057 -0.02544 -0.01093 0.04745 0.06905 26 1PX 0.14979 -0.06405 0.21588 -0.02592 0.16782 27 1PY -0.02422 -0.12362 -0.09397 -0.11473 0.08733 28 1PZ -0.07480 0.14626 0.13216 0.23331 -0.07596 29 11 H 1S -0.12089 -0.08621 -0.18093 -0.10764 0.02438 30 12 H 1S -0.17411 0.10873 -0.00453 0.17030 -0.08821 31 13 C 1S 0.19514 0.02777 0.00849 -0.03926 -0.05188 32 1PX 0.02196 -0.15516 0.14554 -0.02552 0.27855 33 1PY -0.01920 -0.10799 0.11052 -0.06090 0.16273 34 1PZ -0.15780 0.13440 0.16657 0.20040 0.03008 35 14 H 1S 0.12200 0.10038 -0.15085 -0.03022 -0.24316 36 15 H 1S 0.17178 -0.13344 -0.01256 -0.14189 0.09339 37 16 C 1S -0.15220 0.02593 0.00496 0.05251 0.08756 38 1PX -0.01353 -0.28167 -0.01966 -0.11223 0.16445 39 1PY 0.11330 -0.02661 0.25015 -0.04994 0.04939 40 1PZ -0.01063 0.10949 0.01863 -0.10813 -0.12067 41 17 H 1S -0.10850 0.17904 -0.08083 0.05233 -0.09454 42 18 H 1S -0.12732 -0.14318 -0.12897 0.03196 0.11657 43 19 C 1S 0.14456 -0.01171 0.00172 0.04899 0.03585 44 1PX -0.01720 -0.06598 -0.01772 0.08647 0.01515 45 1PY 0.10938 -0.00746 -0.24276 0.20873 0.20546 46 1PZ -0.00929 0.19317 0.04905 -0.20347 0.22228 47 20 H 1S 0.10191 0.06526 -0.08215 0.03642 0.21784 48 21 H 1S 0.11459 -0.09553 -0.11619 0.19445 -0.02271 49 22 C 1S -0.18868 -0.02439 -0.01141 -0.04721 -0.07391 50 1PX -0.14779 0.06451 -0.21415 -0.02747 0.17977 51 1PY -0.01740 -0.12941 -0.09251 0.11879 -0.07822 52 1PZ -0.07044 0.14090 0.13496 -0.23080 0.11247 53 23 H 1S -0.11834 -0.08575 -0.18089 0.10831 -0.03778 54 24 H 1S -0.17156 0.10841 -0.00469 -0.16982 0.11095 55 25 C 1S 0.19339 0.02748 0.00896 0.04031 0.05548 56 1PX -0.02494 0.15656 -0.14021 -0.02794 0.26332 57 1PY -0.02018 -0.10979 0.11017 0.06499 -0.19965 58 1PZ -0.15646 0.13022 0.16982 -0.20121 -0.04302 59 26 H 1S 0.16930 -0.13385 -0.01110 0.14302 -0.09044 60 27 H 1S 0.12287 0.09883 -0.15039 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H 1S -0.10379 0.18432 0.28949 0.26001 -0.04819 30 12 H 1S 0.12429 -0.01343 -0.21596 -0.20014 0.11051 31 13 C 1S 0.06234 -0.06989 -0.07784 -0.06519 -0.00805 32 1PX 0.26025 0.29147 0.00276 -0.16479 -0.10456 33 1PY 0.17362 0.17447 0.08086 -0.04362 -0.12970 34 1PZ 0.05408 -0.01889 -0.00610 0.00109 0.07805 35 14 H 1S 0.25722 0.33391 0.09065 -0.09609 -0.11191 36 15 H 1S -0.21639 -0.18730 0.02974 0.15388 0.13557 37 16 C 1S -0.12922 -0.19115 -0.00092 0.04073 -0.17016 38 1PX 0.16441 -0.14895 -0.00279 0.06484 0.05001 39 1PY -0.09600 0.07335 0.02049 0.06573 0.17599 40 1PZ -0.14584 0.03143 -0.08435 -0.07702 0.05827 41 17 H 1S 0.22560 0.05772 0.04967 0.08231 0.18639 42 18 H 1S -0.16595 0.23390 -0.02780 -0.06091 0.15302 43 19 C 1S -0.05295 -0.04661 0.12521 -0.07188 -0.02408 44 1PX 0.02707 0.03333 0.03719 -0.06769 0.01306 45 1PY 0.08019 -0.07904 0.13231 0.04176 0.00061 46 1PZ 0.06717 -0.07918 0.20505 -0.27411 0.04632 47 20 H 1S -0.06004 0.11458 -0.30265 0.23048 -0.02067 48 21 H 1S 0.05290 0.01844 0.01598 -0.19232 0.05118 49 22 C 1S 0.08411 -0.11524 0.06061 -0.01289 -0.01364 50 1PX -0.10154 -0.01202 0.01258 -0.07227 -0.05176 51 1PY -0.07658 -0.09038 0.11250 -0.12299 0.02460 52 1PZ 0.11865 0.07811 -0.25879 0.31776 -0.11143 53 23 H 1S 0.10665 0.16722 -0.25432 0.29595 -0.04449 54 24 H 1S -0.12229 0.00016 0.18247 -0.22851 0.11375 55 25 C 1S -0.06478 -0.06573 0.07029 -0.07701 -0.02104 56 1PX 0.25184 -0.29730 0.03943 0.15375 0.05140 57 1PY -0.17590 0.18104 -0.09371 -0.02935 -0.09925 58 1PZ -0.06408 -0.00779 0.00454 -0.00604 0.06106 59 26 H 1S 0.21464 -0.19528 0.00217 0.14982 0.09746 60 27 H 1S -0.25267 0.33852 -0.11855 -0.07347 -0.05482 61 28 C 1S 0.12340 -0.19347 0.01666 0.04255 -0.16188 62 1PX 0.17964 0.14769 -0.01734 -0.05811 0.00858 63 1PY 0.09760 0.06837 -0.01630 0.06731 0.16643 64 1PZ 0.15084 0.03120 0.06936 -0.08248 0.08973 65 29 H 1S 0.18095 0.23245 0.00651 -0.06033 0.19545 66 30 H 1S -0.23189 0.05783 -0.04107 0.07991 0.12913 56 57 58 59 60 V V V V V Eigenvalues -- 0.23153 0.23225 0.23869 0.23995 0.24059 1 1 C 1S -0.05515 -0.23058 -0.03767 0.01711 0.05764 2 1PX -0.08777 -0.28228 0.07014 -0.02039 0.06093 3 1PY -0.07363 0.02451 -0.05769 0.03968 -0.01157 4 1PZ 0.04651 0.01218 0.02893 -0.02539 -0.04395 5 2 C 1S 0.04951 0.22914 -0.04067 0.01763 -0.05744 6 1PX -0.09380 -0.28357 -0.06767 0.01977 0.06110 7 1PY 0.08283 -0.02272 -0.05647 0.04050 0.00933 8 1PZ -0.05565 -0.01717 0.02659 -0.02272 0.04677 9 3 C 1S -0.12406 0.14954 0.05032 0.15874 0.14697 10 1PX -0.06697 0.05404 -0.05964 -0.11296 -0.10455 11 1PY 0.00189 0.04447 -0.03662 -0.03774 -0.02046 12 1PZ -0.03659 0.08226 0.03479 0.11384 0.27663 13 4 H 1S 0.09728 -0.15786 -0.08506 -0.23816 -0.35405 14 5 C 1S 0.18115 -0.15249 0.05093 0.15393 -0.15577 15 1PX -0.03376 0.05127 0.05748 0.11091 -0.11023 16 1PY 0.00194 -0.04260 -0.03621 -0.03985 0.02510 17 1PZ 0.08697 -0.08496 0.03269 0.10556 -0.28376 18 6 H 1S -0.18660 0.16245 -0.08351 -0.22863 0.36822 19 7 C 1S 0.00396 0.18068 0.34098 -0.20124 -0.03936 20 1PX 0.09216 0.05109 0.01311 0.00428 0.03661 21 1PY 0.03344 0.17214 0.16105 -0.10044 0.00718 22 1PZ -0.06930 -0.18626 -0.02243 0.02589 0.01155 23 8 H 1S 0.04990 -0.07920 -0.27768 0.16200 0.03154 24 9 H 1S -0.09087 -0.34550 -0.29126 0.17934 0.02714 25 10 C 1S 0.04291 -0.06730 -0.08469 0.06448 0.25283 26 1PX 0.01658 0.04912 -0.01047 -0.00568 -0.14977 27 1PY 0.05492 -0.08259 -0.05281 0.06833 0.02434 28 1PZ 0.02514 0.12190 0.01663 -0.02834 0.06568 29 11 H 1S -0.02024 0.17849 0.08752 -0.08484 -0.19425 30 12 H 1S -0.03249 -0.03215 0.03733 -0.01947 -0.26672 31 13 C 1S 0.07245 -0.02444 0.14277 0.05467 0.03751 32 1PX -0.23948 0.00466 0.01373 -0.05930 0.02414 33 1PY -0.14407 0.02468 -0.03700 -0.08368 -0.03693 34 1PZ 0.05182 -0.02316 -0.05690 0.04218 -0.06025 35 14 H 1S -0.26819 0.02098 -0.11917 -0.10557 -0.03607 36 15 H 1S 0.15683 -0.00385 -0.12901 0.03051 -0.06621 37 16 C 1S -0.01988 -0.02651 -0.18213 -0.26155 -0.02033 38 1PX 0.25801 -0.03720 0.05713 0.11760 0.08325 39 1PY 0.02169 0.04416 0.08047 0.11931 0.03570 40 1PZ -0.14136 -0.00850 -0.03800 -0.12616 -0.07135 41 17 H 1S 0.24271 0.02640 0.20625 0.34809 0.12051 42 18 H 1S -0.20857 0.06903 0.09228 0.08758 -0.05134 43 19 C 1S 0.00204 -0.17815 0.34095 -0.19972 0.04546 44 1PX 0.09274 0.05122 -0.00988 -0.00431 0.03539 45 1PY -0.03952 -0.17863 0.16296 -0.10270 -0.00267 46 1PZ 0.06853 0.19201 -0.01657 0.02167 -0.01485 47 20 H 1S -0.05350 0.06762 -0.27791 0.16122 -0.03570 48 21 H 1S 0.08866 0.35308 -0.29225 0.17906 -0.03497 49 22 C 1S -0.03909 0.06735 -0.08289 0.05067 -0.24661 50 1PX 0.02824 0.04834 0.01026 -0.00053 -0.14760 51 1PY -0.05694 0.08938 -0.05356 0.06837 -0.02356 52 1PZ -0.01238 -0.13203 0.01467 -0.02709 -0.06087 53 23 H 1S 0.02080 -0.18749 0.08596 -0.07304 0.19102 54 24 H 1S 0.01476 0.04101 0.03640 -0.00804 0.25929 55 25 C 1S -0.06800 0.02868 0.13927 0.05967 -0.04246 56 1PX -0.25554 0.00703 -0.01725 0.06097 0.02293 57 1PY 0.17266 -0.02853 -0.03498 -0.08314 0.03597 58 1PZ -0.05798 0.02311 -0.05561 0.03853 0.06054 59 26 H 1S -0.18276 0.00356 -0.12699 0.02736 0.06826 60 27 H 1S 0.28537 -0.02671 -0.11511 -0.10933 0.04168 61 28 C 1S 0.05812 0.02559 -0.18188 -0.26043 0.02583 62 1PX 0.26375 -0.03830 -0.05518 -0.11830 0.08793 63 1PY -0.06421 -0.04360 0.08112 0.11888 -0.03823 64 1PZ 0.12218 0.01182 -0.03552 -0.12233 0.07467 65 29 H 1S 0.16805 -0.06766 0.09418 0.08711 0.05108 66 30 H 1S -0.28021 -0.02651 0.20440 0.34555 -0.12958 61 62 63 64 65 V V V V V Eigenvalues -- 0.24242 0.24289 0.24556 0.24606 0.25213 1 1 C 1S -0.00950 -0.08218 -0.01053 0.02757 0.20536 2 1PX 0.01610 -0.08960 0.01001 0.07328 0.31526 3 1PY -0.03608 -0.03926 0.01232 -0.07369 -0.12612 4 1PZ 0.02061 0.04310 -0.00789 0.04239 0.03914 5 2 C 1S -0.01025 0.08107 -0.00520 -0.03007 -0.20492 6 1PX -0.01740 -0.09095 -0.02766 0.06883 0.31740 7 1PY -0.03980 0.03733 -0.00991 0.07364 0.12430 8 1PZ 0.02048 -0.04296 0.00647 -0.04024 -0.03343 9 3 C 1S -0.00883 -0.09363 0.08704 -0.11534 -0.06295 10 1PX -0.00601 0.05911 -0.04973 0.01175 -0.09557 11 1PY -0.02633 0.01303 -0.02306 0.00896 -0.07474 12 1PZ -0.01024 -0.13505 0.07034 -0.06966 0.11595 13 4 H 1S 0.01345 0.19522 -0.12816 0.14110 -0.07354 14 5 C 1S -0.01260 0.09334 0.04480 0.13541 0.06218 15 1PX 0.00500 0.05937 0.04185 0.02605 -0.09516 16 1PY -0.02558 -0.01608 -0.01873 -0.01682 0.07650 17 1PZ -0.01191 0.13539 0.04051 0.08648 -0.11689 18 6 H 1S 0.01759 -0.19542 -0.07234 -0.17188 0.07535 19 7 C 1S 0.08613 0.05047 0.06401 0.13948 0.27670 20 1PX 0.06730 0.07525 -0.05924 0.04787 -0.02379 21 1PY 0.08110 0.06582 0.02629 0.05044 0.08350 22 1PZ -0.01103 -0.03214 0.04811 -0.04206 0.02894 23 8 H 1S -0.05978 -0.01844 -0.09685 -0.07020 -0.22069 24 9 H 1S -0.10050 -0.09268 -0.01324 -0.13850 -0.17687 25 10 C 1S 0.34187 0.27977 -0.15208 0.04776 -0.08941 26 1PX -0.20076 -0.14817 0.12169 -0.08581 0.00620 27 1PY -0.02348 -0.02277 -0.05487 0.00003 -0.07192 28 1PZ 0.02346 0.01111 -0.13412 0.09152 -0.03420 29 11 H 1S -0.27807 -0.22562 0.08249 -0.00847 0.06112 30 12 H 1S -0.32599 -0.25592 0.22399 -0.12006 0.07328 31 13 C 1S -0.17827 -0.24843 -0.35416 0.22567 -0.12001 32 1PX 0.09303 0.06756 -0.06718 0.05718 -0.02319 33 1PY -0.02523 0.00940 0.04317 0.00654 0.04457 34 1PZ 0.06175 0.09964 0.25616 -0.17887 0.06213 35 14 H 1S 0.17524 0.22876 0.24544 -0.13494 0.08792 36 15 H 1S 0.11514 0.19602 0.40683 -0.28306 0.12073 37 16 C 1S -0.06112 0.07943 -0.02198 0.11549 0.12581 38 1PX -0.02511 -0.05983 0.02049 -0.00685 0.06301 39 1PY 0.05529 -0.02935 0.03095 -0.09179 -0.05267 40 1PZ -0.01292 0.01756 -0.13311 0.08249 -0.08495 41 17 H 1S 0.05535 -0.10830 0.08719 -0.14655 -0.03162 42 18 H 1S 0.05686 -0.03777 -0.03509 -0.08778 -0.19566 43 19 C 1S 0.08900 -0.03788 0.10301 -0.11449 -0.27906 44 1PX -0.07007 0.07277 0.04157 0.06092 -0.02585 45 1PY 0.08542 -0.06037 0.03939 -0.04240 -0.08399 46 1PZ -0.00847 0.03098 0.03316 0.05198 -0.03376 47 20 H 1S -0.06037 0.00648 -0.11303 0.03884 0.22407 48 21 H 1S -0.10430 0.08233 -0.05576 0.12756 0.17799 49 22 C 1S 0.35945 -0.27183 -0.12598 -0.08152 0.08914 50 1PX 0.21227 -0.14301 -0.09097 -0.11609 0.00835 51 1PY -0.02695 0.02184 -0.04913 -0.01212 0.07112 52 1PZ 0.02193 -0.00911 -0.09874 -0.12435 0.03636 53 23 H 1S -0.29223 0.21901 0.07270 0.02511 -0.06057 54 24 H 1S -0.34412 0.24893 0.17291 0.17225 -0.07398 55 25 C 1S -0.17931 0.23436 -0.27448 -0.32716 0.12117 56 1PX -0.09689 0.06208 0.05115 0.07991 -0.02513 57 1PY -0.02527 -0.00716 0.03937 -0.00028 -0.04345 58 1PZ 0.06039 -0.09483 0.19222 0.24893 -0.06249 59 26 H 1S 0.11200 -0.18485 0.30715 0.39825 -0.12129 60 27 H 1S 0.17845 -0.21589 0.19760 0.20626 -0.08896 61 28 C 1S -0.05584 -0.07751 0.01641 -0.11909 -0.12704 62 1PX 0.02616 -0.05785 -0.01796 -0.01422 0.06413 63 1PY 0.05254 0.03033 0.00169 0.10050 0.05177 64 1PZ -0.01066 -0.01803 -0.10091 -0.11829 0.08439 65 29 H 1S 0.05295 0.03713 -0.06133 0.07512 0.19617 66 30 H 1S 0.04984 0.10645 0.03585 0.16893 0.03240 66 V Eigenvalues -- 0.25552 1 1 C 1S -0.10539 2 1PX -0.15300 3 1PY 0.08659 4 1PZ -0.06045 5 2 C 1S 0.10534 6 1PX -0.15429 7 1PY -0.08547 8 1PZ 0.05726 9 3 C 1S 0.07576 10 1PX 0.04816 11 1PY 0.11825 12 1PZ 0.08468 13 4 H 1S -0.08206 14 5 C 1S -0.07532 15 1PX 0.04675 16 1PY -0.11774 17 1PZ -0.08468 18 6 H 1S 0.08094 19 7 C 1S -0.13689 20 1PX -0.01637 21 1PY -0.04185 22 1PZ -0.00398 23 8 H 1S 0.09366 24 9 H 1S 0.09448 25 10 C 1S -0.04519 26 1PX 0.05244 27 1PY 0.02518 28 1PZ 0.02181 29 11 H 1S 0.04683 30 12 H 1S 0.04126 31 13 C 1S -0.02648 32 1PX -0.06028 33 1PY 0.05935 34 1PZ -0.01602 35 14 H 1S 0.00753 36 15 H 1S 0.02957 37 16 C 1S 0.33265 38 1PX 0.06679 39 1PY -0.19650 40 1PZ -0.05346 41 17 H 1S -0.21286 42 18 H 1S -0.39911 43 19 C 1S 0.13668 44 1PX -0.01517 45 1PY 0.04230 46 1PZ 0.00610 47 20 H 1S -0.09399 48 21 H 1S -0.09420 49 22 C 1S 0.04521 50 1PX 0.05126 51 1PY -0.02533 52 1PZ -0.02384 53 23 H 1S -0.04710 54 24 H 1S -0.04089 55 25 C 1S 0.02629 56 1PX -0.05992 57 1PY -0.05919 58 1PZ 0.01679 59 26 H 1S -0.02869 60 27 H 1S -0.00807 61 28 C 1S -0.33280 62 1PX 0.06780 63 1PY 0.19636 64 1PZ 0.05378 65 29 H 1S 0.39926 66 30 H 1S 0.21346 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10761 2 1PX -0.02237 0.96045 3 1PY 0.01730 0.00933 0.96572 4 1PZ 0.01349 -0.02522 0.01363 1.01835 5 2 C 1S 0.31966 0.50576 0.11314 -0.00933 1.10755 6 1PX -0.50476 -0.56431 -0.08415 0.06105 0.02233 7 1PY 0.11628 0.08516 0.25706 0.31036 0.01742 8 1PZ -0.01780 -0.08050 0.31345 0.81176 0.01467 9 3 C 1S 0.19673 -0.10494 -0.36966 0.15034 -0.02365 10 1PX -0.04730 0.05762 0.03800 -0.00053 -0.00290 11 1PY 0.43307 -0.17685 -0.60015 0.29914 -0.01543 12 1PZ -0.16005 0.06581 0.27338 0.01510 0.00831 13 4 H 1S -0.00132 0.00729 0.01881 0.00584 0.02539 14 5 C 1S -0.02345 0.00293 -0.00984 -0.01353 0.19666 15 1PX 0.00300 -0.01725 0.00963 -0.01285 0.05249 16 1PY -0.01574 0.00155 -0.03024 -0.00904 0.43402 17 1PZ 0.00805 0.00097 -0.00244 -0.01508 -0.15552 18 6 H 1S 0.02664 0.01744 -0.04469 -0.07263 -0.00144 19 7 C 1S 0.26066 -0.31114 0.23393 -0.14095 -0.00685 20 1PX 0.40889 -0.34329 0.35121 -0.20070 -0.02342 21 1PY -0.28274 0.30425 -0.11870 0.15118 -0.00126 22 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0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.244251 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.879850 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.865795 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.266326 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873389 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865497 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.256507 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859279 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860690 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.239948 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.878229 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868764 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.244327 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.865324 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879949 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.266015 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.865561 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873393 Mulliken charges: 1 1 C -0.052133 2 C -0.053191 3 C -0.115058 4 H 0.125859 5 C -0.115065 6 H 0.125675 7 C -0.256650 8 H 0.140675 9 H 0.139744 10 C -0.239967 11 H 0.121738 12 H 0.131466 13 C -0.244251 14 H 0.120150 15 H 0.134205 16 C -0.266326 17 H 0.126611 18 H 0.134503 19 C -0.256507 20 H 0.140721 21 H 0.139310 22 C -0.239948 23 H 0.121771 24 H 0.131236 25 C -0.244327 26 H 0.134676 27 H 0.120051 28 C -0.266015 29 H 0.134439 30 H 0.126607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052133 2 C -0.053191 3 C 0.010801 5 C 0.010610 7 C 0.023769 10 C 0.013237 13 C 0.010104 16 C -0.005212 19 C 0.023524 22 C 0.013059 25 C 0.010401 28 C -0.004969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0043 Y= -0.1319 Z= -0.5801 Tot= 0.5949 N-N= 4.207288468831D+02 E-N=-7.575350813328D+02 KE=-4.372149015655D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117273 -1.183130 2 O -1.052994 -1.123242 3 O -1.003942 -1.062830 4 O -0.967319 -1.037651 5 O -0.929728 -0.999392 6 O -0.857379 -0.921384 7 O -0.818537 -0.875663 8 O -0.805932 -0.860137 9 O -0.741467 -0.805572 10 O -0.694610 -0.755641 11 O -0.670753 -0.741964 12 O -0.616752 -0.662548 13 O -0.600471 -0.629001 14 O -0.586866 -0.638929 15 O -0.564319 -0.616943 16 O -0.560694 -0.594438 17 O -0.523920 -0.568477 18 O -0.513362 -0.556828 19 O -0.506618 -0.554267 20 O -0.501534 -0.534995 21 O -0.468071 -0.515165 22 O -0.467820 -0.513585 23 O -0.461450 -0.510741 24 O -0.451587 -0.480228 25 O -0.441031 -0.477561 26 O -0.431767 -0.483353 27 O -0.431427 -0.493875 28 O -0.417954 -0.475110 29 O -0.402075 -0.466314 30 O -0.401098 -0.457050 31 O -0.388930 -0.441087 32 O -0.371810 -0.418884 33 O -0.320197 -0.404759 34 V 0.059214 -0.305588 35 V 0.135092 -0.247172 36 V 0.136261 -0.244869 37 V 0.150337 -0.220729 38 V 0.157155 -0.223421 39 V 0.160799 -0.209869 40 V 0.162308 -0.228222 41 V 0.164537 -0.233496 42 V 0.168673 -0.223667 43 V 0.178581 -0.220559 44 V 0.179473 -0.231530 45 V 0.184047 -0.245706 46 V 0.197551 -0.238052 47 V 0.199532 -0.249246 48 V 0.205757 -0.271685 49 V 0.211501 -0.257055 50 V 0.212621 -0.262363 51 V 0.216575 -0.259856 52 V 0.224152 -0.263284 53 V 0.225714 -0.251073 54 V 0.226735 -0.250206 55 V 0.231294 -0.271161 56 V 0.231531 -0.251652 57 V 0.232252 -0.250829 58 V 0.238693 -0.280892 59 V 0.239949 -0.273303 60 V 0.240587 -0.265526 61 V 0.242416 -0.270140 62 V 0.242885 -0.272133 63 V 0.245558 -0.266099 64 V 0.246056 -0.264124 65 V 0.252132 -0.232297 66 V 0.255517 -0.254686 Total kinetic energy from orbitals=-4.372149015655D+01 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 -0.000020441 0.000013744 0.000003259 2 6 -0.000025813 0.000021649 -0.000070018 3 6 -0.000002333 -0.000006766 -0.000030096 4 1 -0.000000121 -0.000003470 -0.000006882 5 6 0.000005928 0.000019360 -0.000028326 6 1 -0.000001675 0.000007464 -0.000005265 7 6 -0.000047883 0.000003685 0.000107218 8 1 -0.000000042 -0.000015034 0.000002447 9 1 -0.000011860 -0.000003309 0.000023698 10 6 -0.000041676 -0.000002960 0.000072514 11 1 -0.000003775 -0.000002166 0.000012125 12 1 0.000002252 -0.000004291 -0.000000984 13 6 -0.000012756 0.000063138 0.000001049 14 1 0.000000992 0.000007108 -0.000000698 15 1 -0.000006471 0.000009038 0.000007474 16 6 0.000024523 0.000029865 -0.000073818 17 1 0.000009389 0.000002960 -0.000014452 18 1 -0.000000022 0.000014189 -0.000003645 19 6 -0.000029397 0.000021880 -0.000143377 20 1 -0.000023175 -0.000004934 -0.000051746 21 1 0.000005224 -0.000041882 0.000003494 22 6 0.000016683 -0.000008521 0.000056855 23 1 0.000000721 -0.000006904 0.000015463 24 1 -0.000021623 0.000015841 -0.000005586 25 6 0.000119595 -0.000086285 0.000055563 26 1 0.000032348 -0.000023628 0.000014231 27 1 -0.000000798 0.000004449 0.000029296 28 6 0.000033772 -0.000026626 0.000025426 29 1 0.000005481 0.000000105 0.000001079 30 1 -0.000007049 0.000002299 0.000003702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143377 RMS 0.000034063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188206 RMS 0.000047150 Search for a local minimum. Step number 1 out of a maximum of 180 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 --- 0.00366 0.00407 0.00501 0.00506 0.00729 Eigenvalues --- 0.01236 0.01486 0.02220 0.02305 0.02497 Eigenvalues --- 0.02578 0.02839 0.03228 0.03817 0.03839 Eigenvalues --- 0.04165 0.04173 0.04678 0.04702 0.04797 Eigenvalues --- 0.04847 0.05074 0.05230 0.05430 0.05569 Eigenvalues --- 0.05897 0.05972 0.06989 0.07068 0.07288 Eigenvalues --- 0.07446 0.08136 0.08140 0.08222 0.08232 Eigenvalues --- 0.08355 0.08371 0.08440 0.08906 0.08936 Eigenvalues --- 0.08958 0.09147 0.10891 0.11825 0.12183 Eigenvalues --- 0.12191 0.12982 0.17909 0.18715 0.18972 Eigenvalues --- 0.20798 0.21707 0.23774 0.24560 0.25673 Eigenvalues --- 0.27131 0.27166 0.27280 0.27484 0.27758 Eigenvalues --- 0.28494 0.29330 0.29388 0.32493 0.32501 Eigenvalues --- 0.32733 0.32756 0.32794 0.32805 0.32820 Eigenvalues --- 0.32830 0.32986 0.32991 0.33100 0.33109 Eigenvalues --- 0.33136 0.33141 0.33214 0.33220 0.33326 Eigenvalues --- 0.33386 0.34328 0.34346 0.49999 RFO step: Lambda=-2.66592942D-05 EMin= 3.66138260D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01069652 RMS(Int)= 0.00003467 Iteration 2 RMS(Cart)= 0.00005169 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53913 0.00007 0.00000 0.00017 0.00018 2.53931 R2 2.90404 -0.00003 0.00000 -0.00033 -0.00034 2.90370 R3 2.78193 0.00002 0.00000 -0.00007 -0.00007 2.78186 R4 2.90430 0.00006 0.00000 0.00022 0.00021 2.90451 R5 2.78188 0.00005 0.00000 0.00010 0.00010 2.78197 R6 2.08483 -0.00001 0.00000 -0.00002 -0.00002 2.08482 R7 2.99095 0.00006 0.00000 0.00011 0.00011 2.99106 R8 2.88278 0.00004 0.00000 0.00009 0.00008 2.88286 R9 2.08379 -0.00001 0.00000 -0.00002 -0.00002 2.08377 R10 2.88411 0.00003 0.00000 0.00012 0.00011 2.88422 R11 2.09395 -0.00001 0.00000 -0.00002 -0.00002 2.09393 R12 2.09523 -0.00002 0.00000 -0.00007 -0.00007 2.09516 R13 2.92148 -0.00005 0.00000 -0.00014 -0.00013 2.92135 R14 2.08677 -0.00001 0.00000 -0.00002 -0.00002 2.08675 R15 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 R16 2.90916 -0.00003 0.00000 0.00007 0.00007 2.90923 R17 2.08813 0.00000 0.00000 -0.00001 -0.00001 2.08812 R18 2.09352 -0.00001 0.00000 -0.00002 -0.00002 2.09349 R19 2.91557 0.00003 0.00000 0.00025 0.00025 2.91582 R20 2.08877 -0.00001 0.00000 -0.00004 -0.00004 2.08873 R21 2.09951 -0.00001 0.00000 -0.00002 -0.00002 2.09949 R22 2.09415 -0.00005 0.00000 -0.00016 -0.00016 2.09399 R23 2.09482 -0.00003 0.00000 -0.00010 -0.00010 2.09472 R24 2.92223 0.00002 0.00000 0.00010 0.00011 2.92234 R25 2.08667 -0.00001 0.00000 -0.00004 -0.00004 2.08664 R26 2.09068 -0.00002 0.00000 -0.00007 -0.00007 2.09061 R27 2.90939 -0.00006 0.00000 -0.00020 -0.00020 2.90919 R28 2.09368 -0.00004 0.00000 -0.00012 -0.00012 2.09356 R29 2.08804 -0.00002 0.00000 -0.00005 -0.00005 2.08799 R30 2.91581 -0.00007 0.00000 -0.00016 -0.00015 2.91565 R31 2.09937 0.00000 0.00000 -0.00001 -0.00001 2.09935 R32 2.08860 0.00000 0.00000 -0.00001 -0.00001 2.08858 A1 1.64874 -0.00003 0.00000 -0.00001 -0.00003 1.64872 A2 2.46118 0.00009 0.00000 0.00093 0.00096 2.46214 A3 2.15526 -0.00004 0.00000 -0.00111 -0.00112 2.15414 A4 1.64855 0.00003 0.00000 0.00007 0.00004 1.64859 A5 2.46198 0.00008 0.00000 0.00066 0.00068 2.46266 A6 2.15414 -0.00010 0.00000 0.00025 0.00024 2.15439 A7 1.98534 -0.00003 0.00000 0.00019 0.00019 1.98554 A8 1.49292 0.00006 0.00000 0.00025 0.00024 1.49316 A9 1.96041 -0.00004 0.00000 -0.00148 -0.00148 1.95893 A10 1.94835 -0.00010 0.00000 -0.00065 -0.00065 1.94770 A11 1.93103 0.00004 0.00000 0.00011 0.00011 1.93114 A12 2.11005 0.00007 0.00000 0.00152 0.00153 2.11158 A13 1.49291 -0.00005 0.00000 -0.00017 -0.00019 1.49272 A14 1.98996 0.00004 0.00000 -0.00026 -0.00026 1.98970 A15 1.95374 0.00006 0.00000 0.00175 0.00175 1.95549 A16 1.95132 0.00001 0.00000 -0.00059 -0.00059 1.95073 A17 2.10679 0.00011 0.00000 0.00069 0.00070 2.10749 A18 1.93305 -0.00013 0.00000 -0.00107 -0.00108 1.93197 A19 1.94251 -0.00004 0.00000 -0.00001 -0.00001 1.94250 A20 1.92807 0.00000 0.00000 0.00040 0.00040 1.92847 A21 1.89072 0.00006 0.00000 -0.00089 -0.00090 1.88982 A22 1.85022 0.00001 0.00000 0.00015 0.00015 1.85038 A23 1.92512 -0.00002 0.00000 0.00025 0.00025 1.92537 A24 1.92751 -0.00001 0.00000 0.00015 0.00015 1.92767 A25 1.91534 0.00001 0.00000 0.00012 0.00012 1.91546 A26 1.91000 0.00002 0.00000 0.00033 0.00033 1.91032 A27 1.95116 -0.00005 0.00000 -0.00098 -0.00098 1.95018 A28 1.85799 -0.00001 0.00000 0.00015 0.00015 1.85814 A29 1.91770 0.00001 0.00000 0.00014 0.00014 1.91784 A30 1.90929 0.00002 0.00000 0.00031 0.00030 1.90959 A31 1.91380 -0.00001 0.00000 0.00019 0.00019 1.91399 A32 1.90119 0.00001 0.00000 -0.00020 -0.00020 1.90100 A33 1.97565 -0.00003 0.00000 -0.00026 -0.00027 1.97538 A34 1.85582 0.00000 0.00000 0.00006 0.00006 1.85588 A35 1.90989 0.00000 0.00000 0.00014 0.00014 1.91003 A36 1.90360 0.00002 0.00000 0.00009 0.00009 1.90370 A37 1.95421 0.00002 0.00000 -0.00053 -0.00055 1.95366 A38 1.91389 0.00002 0.00000 -0.00028 -0.00027 1.91361 A39 1.92033 -0.00003 0.00000 0.00058 0.00058 1.92091 A40 1.91540 -0.00006 0.00000 -0.00059 -0.00058 1.91481 A41 1.90719 0.00004 0.00000 0.00075 0.00075 1.90793 A42 1.84994 0.00000 0.00000 0.00012 0.00011 1.85005 A43 1.94127 -0.00002 0.00000 -0.00087 -0.00087 1.94040 A44 1.92993 -0.00001 0.00000 0.00053 0.00053 1.93046 A45 1.88941 0.00006 0.00000 0.00096 0.00095 1.89036 A46 1.85045 0.00001 0.00000 -0.00015 -0.00015 1.85030 A47 1.92491 -0.00010 0.00000 -0.00167 -0.00167 1.92324 A48 1.92826 0.00006 0.00000 0.00117 0.00117 1.92944 A49 1.91544 0.00001 0.00000 -0.00006 -0.00006 1.91538 A50 1.91028 -0.00005 0.00000 -0.00048 -0.00048 1.90979 A51 1.95080 0.00004 0.00000 0.00100 0.00099 1.95179 A52 1.85803 0.00001 0.00000 -0.00020 -0.00020 1.85783 A53 1.91784 -0.00002 0.00000 -0.00016 -0.00016 1.91768 A54 1.90913 0.00000 0.00000 -0.00016 -0.00016 1.90897 A55 1.90158 -0.00001 0.00000 -0.00020 -0.00020 1.90138 A56 1.91437 0.00002 0.00000 -0.00010 -0.00010 1.91427 A57 1.97400 -0.00001 0.00000 0.00061 0.00061 1.97461 A58 1.85598 0.00000 0.00000 -0.00008 -0.00008 1.85589 A59 1.90382 -0.00001 0.00000 -0.00013 -0.00013 1.90369 A60 1.91031 0.00001 0.00000 -0.00014 -0.00014 1.91017 A61 1.95346 0.00004 0.00000 0.00097 0.00096 1.95442 A62 1.92036 0.00001 0.00000 0.00017 0.00017 1.92053 A63 1.91410 -0.00004 0.00000 -0.00062 -0.00061 1.91349 A64 1.90731 0.00000 0.00000 0.00009 0.00009 1.90739 A65 1.91532 -0.00002 0.00000 -0.00048 -0.00047 1.91484 A66 1.85047 0.00001 0.00000 -0.00019 -0.00019 1.85028 D1 0.00824 -0.00007 0.00000 -0.00946 -0.00946 -0.00122 D2 2.92801 -0.00004 0.00000 -0.00371 -0.00371 2.92430 D3 -2.91478 -0.00011 0.00000 -0.00810 -0.00810 -2.92288 D4 0.00499 -0.00008 0.00000 -0.00235 -0.00234 0.00264 D5 1.94142 -0.00001 0.00000 0.00861 0.00860 1.95002 D6 -0.00801 0.00007 0.00000 0.00919 0.00919 0.00118 D7 -2.13121 -0.00002 0.00000 0.00766 0.00765 -2.12356 D8 -1.36447 0.00004 0.00000 0.00790 0.00790 -1.35657 D9 2.96929 0.00012 0.00000 0.00849 0.00849 2.97778 D10 0.84608 0.00004 0.00000 0.00696 0.00696 0.85303 D11 -1.63722 0.00003 0.00000 -0.00257 -0.00257 -1.63979 D12 0.41326 0.00001 0.00000 -0.00214 -0.00214 0.41112 D13 2.52662 0.00004 0.00000 -0.00228 -0.00228 2.52434 D14 1.76657 -0.00003 0.00000 -0.00112 -0.00112 1.76544 D15 -2.46614 -0.00004 0.00000 -0.00069 -0.00069 -2.46682 D16 -0.35278 -0.00002 0.00000 -0.00083 -0.00083 -0.35361 D17 -0.00800 0.00007 0.00000 0.00919 0.00919 0.00118 D18 -1.96112 0.00008 0.00000 0.00994 0.00995 -1.95117 D19 2.11059 0.00017 0.00000 0.01014 0.01014 2.12073 D20 -2.98315 0.00002 0.00000 0.00479 0.00479 -2.97836 D21 1.34692 0.00003 0.00000 0.00555 0.00555 1.35247 D22 -0.86456 0.00012 0.00000 0.00574 0.00575 -0.85882 D23 1.67954 -0.00009 0.00000 -0.01318 -0.01318 1.66637 D24 -0.37162 -0.00009 0.00000 -0.01278 -0.01278 -0.38440 D25 -2.48620 -0.00019 0.00000 -0.01517 -0.01517 -2.50137 D26 -1.72798 -0.00003 0.00000 -0.00627 -0.00627 -1.73426 D27 2.50404 -0.00002 0.00000 -0.00588 -0.00588 2.49816 D28 0.38945 -0.00013 0.00000 -0.00826 -0.00826 0.38119 D29 0.00700 -0.00006 0.00000 -0.00803 -0.00803 -0.00104 D30 1.99856 -0.00004 0.00000 -0.00844 -0.00844 1.99012 D31 -1.96395 -0.00011 0.00000 -0.01010 -0.01010 -1.97405 D32 -1.97931 -0.00004 0.00000 -0.00828 -0.00828 -1.98759 D33 0.01225 -0.00002 0.00000 -0.00869 -0.00869 0.00356 D34 2.33292 -0.00009 0.00000 -0.01035 -0.01034 2.32258 D35 1.98636 -0.00007 0.00000 -0.00936 -0.00936 1.97700 D36 -2.30526 -0.00004 0.00000 -0.00977 -0.00977 -2.31503 D37 0.01541 -0.00012 0.00000 -0.01142 -0.01142 0.00398 D38 -0.27825 -0.00003 0.00000 -0.00776 -0.00776 -0.28601 D39 -2.40872 0.00001 0.00000 -0.00645 -0.00645 -2.41517 D40 1.84627 0.00001 0.00000 -0.00676 -0.00677 1.83950 D41 1.96120 -0.00008 0.00000 -0.00860 -0.00859 1.95260 D42 -0.16927 -0.00003 0.00000 -0.00729 -0.00729 -0.17656 D43 -2.19747 -0.00003 0.00000 -0.00760 -0.00761 -2.20508 D44 -1.99729 -0.00011 0.00000 -0.00786 -0.00784 -2.00514 D45 2.15543 -0.00006 0.00000 -0.00655 -0.00654 2.14889 D46 0.12723 -0.00007 0.00000 -0.00687 -0.00686 0.12037 D47 0.26575 0.00003 0.00000 0.00198 0.00198 0.26773 D48 -1.85844 -0.00001 0.00000 0.00110 0.00110 -1.85734 D49 2.39576 0.00000 0.00000 0.00159 0.00159 2.39735 D50 1.97874 0.00005 0.00000 0.00325 0.00324 1.98198 D51 -0.14545 0.00001 0.00000 0.00237 0.00236 -0.14309 D52 -2.17444 0.00002 0.00000 0.00287 0.00286 -2.17158 D53 -1.97620 0.00003 0.00000 0.00180 0.00180 -1.97440 D54 2.18280 -0.00001 0.00000 0.00092 0.00092 2.18372 D55 0.15381 0.00000 0.00000 0.00141 0.00141 0.15523 D56 -2.73911 -0.00002 0.00000 -0.00272 -0.00272 -2.74182 D57 1.51127 -0.00002 0.00000 -0.00315 -0.00315 1.50812 D58 -0.60675 -0.00003 0.00000 -0.00311 -0.00311 -0.60986 D59 1.41405 0.00000 0.00000 -0.00228 -0.00228 1.41178 D60 -0.61876 0.00000 0.00000 -0.00271 -0.00271 -0.62147 D61 -2.73677 -0.00001 0.00000 -0.00268 -0.00267 -2.73945 D62 -0.62540 0.00001 0.00000 -0.00271 -0.00271 -0.62810 D63 -2.65821 0.00001 0.00000 -0.00314 -0.00314 -2.66135 D64 1.50696 0.00000 0.00000 -0.00310 -0.00310 1.50386 D65 -3.00480 0.00001 0.00000 0.00188 0.00188 -3.00292 D66 -0.98049 0.00001 0.00000 0.00194 0.00194 -0.97855 D67 1.14035 0.00003 0.00000 0.00174 0.00174 1.14209 D68 -0.87379 -0.00001 0.00000 0.00147 0.00147 -0.87232 D69 1.15052 -0.00001 0.00000 0.00153 0.00153 1.15205 D70 -3.01182 0.00001 0.00000 0.00133 0.00133 -3.01050 D71 1.15997 0.00000 0.00000 0.00190 0.00190 1.16187 D72 -3.09891 0.00000 0.00000 0.00196 0.00196 -3.09695 D73 -0.97807 0.00002 0.00000 0.00176 0.00176 -0.97630 D74 -0.61922 -0.00002 0.00000 0.00437 0.00437 -0.61485 D75 1.51038 -0.00003 0.00000 0.00324 0.00325 1.51363 D76 -2.75127 -0.00003 0.00000 0.00347 0.00348 -2.74779 D77 -2.75943 0.00000 0.00000 0.00421 0.00421 -2.75522 D78 -0.62983 0.00000 0.00000 0.00308 0.00308 -0.62675 D79 1.39171 -0.00001 0.00000 0.00331 0.00331 1.39502 D80 1.50026 -0.00001 0.00000 0.00401 0.00401 1.50427 D81 -2.65332 -0.00001 0.00000 0.00288 0.00288 -2.65044 D82 -0.63178 -0.00002 0.00000 0.00311 0.00312 -0.62867 D83 2.71402 0.00005 0.00000 0.00462 0.00462 2.71865 D84 -1.53609 0.00004 0.00000 0.00407 0.00407 -1.53202 D85 0.58168 0.00004 0.00000 0.00419 0.00419 0.58587 D86 -1.44165 0.00001 0.00000 0.00313 0.00313 -1.43852 D87 0.59143 -0.00001 0.00000 0.00258 0.00258 0.59400 D88 2.70919 0.00000 0.00000 0.00270 0.00270 2.71189 D89 0.59841 -0.00001 0.00000 0.00264 0.00264 0.60105 D90 2.63148 -0.00002 0.00000 0.00209 0.00209 2.63357 D91 -1.53394 -0.00002 0.00000 0.00221 0.00221 -1.53173 D92 0.97869 0.00003 0.00000 0.00264 0.00264 0.98133 D93 3.00373 0.00003 0.00000 0.00237 0.00237 3.00610 D94 -1.14161 0.00005 0.00000 0.00255 0.00255 -1.13906 D95 -1.15228 0.00000 0.00000 0.00215 0.00215 -1.15013 D96 0.87276 0.00000 0.00000 0.00188 0.00188 0.87464 D97 3.01061 0.00002 0.00000 0.00206 0.00206 3.01266 D98 3.09712 0.00000 0.00000 0.00257 0.00257 3.09969 D99 -1.16103 0.00000 0.00000 0.00231 0.00230 -1.15873 D100 0.97682 0.00002 0.00000 0.00248 0.00248 0.97930 D101 0.63935 -0.00007 0.00000 -0.00526 -0.00526 0.63410 D102 2.77103 -0.00002 0.00000 -0.00434 -0.00434 2.76668 D103 -1.48996 -0.00002 0.00000 -0.00479 -0.00479 -1.49475 D104 -1.47968 -0.00004 0.00000 -0.00531 -0.00531 -1.48500 D105 0.65199 0.00001 0.00000 -0.00439 -0.00440 0.64759 D106 2.67418 0.00000 0.00000 -0.00485 -0.00484 2.66934 D107 2.77947 -0.00004 0.00000 -0.00506 -0.00506 2.77440 D108 -1.37205 0.00001 0.00000 -0.00415 -0.00415 -1.37619 D109 0.65015 0.00000 0.00000 -0.00460 -0.00460 0.64555 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.040332 0.001800 NO RMS Displacement 0.010694 0.001200 NO Predicted change in Energy=-1.336328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563056 0.775837 0.635692 2 6 0 0.771153 0.622258 0.591539 3 6 0 -0.845405 -0.709439 0.910084 4 1 0 -1.244920 -0.906953 1.919296 5 6 0 0.726212 -0.890451 0.859992 6 1 0 1.135483 -1.184270 1.840846 7 6 0 -1.614258 1.755360 0.315415 8 1 0 -1.874595 2.369997 1.199861 9 1 0 -1.259609 2.466518 -0.457711 10 6 0 -2.856927 0.985829 -0.188006 11 1 0 -3.484182 1.652947 -0.805178 12 1 0 -3.477672 0.682659 0.676198 13 6 0 -2.464607 -0.262444 -0.999153 14 1 0 -3.366115 -0.704604 -1.460429 15 1 0 -1.805723 0.044828 -1.835060 16 6 0 -1.742122 -1.333032 -0.154958 17 1 0 -2.486588 -1.993275 0.326241 18 1 0 -1.141641 -1.985370 -0.824436 19 6 0 1.994690 1.340372 0.198455 20 1 0 2.457958 1.847592 1.067925 21 1 0 1.759999 2.139854 -0.532622 22 6 0 2.982355 0.319156 -0.412360 23 1 0 3.684159 0.837751 -1.088961 24 1 0 3.595671 -0.126638 0.393257 25 6 0 2.250049 -0.799607 -1.175310 26 1 0 1.604957 -0.342820 -1.951562 27 1 0 2.984784 -1.426895 -1.711512 28 6 0 1.384231 -1.690847 -0.260661 29 1 0 0.608124 -2.199194 -0.871730 30 1 0 2.005973 -2.495133 0.173042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343745 0.000000 3 C 1.536573 2.118525 0.000000 4 H 2.223592 2.857617 1.103238 0.000000 5 C 2.118735 1.537003 1.582799 2.237802 0.000000 6 H 2.859974 2.226443 2.239576 2.397786 1.102682 7 C 1.472097 2.655250 2.649529 3.129978 3.574169 8 H 2.140039 3.228720 3.259774 3.413573 4.184523 9 H 2.130521 2.937042 3.482690 4.126825 4.116925 10 C 2.446307 3.728651 2.850606 3.259128 4.178231 11 H 3.373189 4.595761 3.935243 4.357768 5.193176 12 H 2.916386 4.250098 2.986883 3.009542 4.492337 13 C 2.714156 3.712566 2.542991 3.228061 3.745949 14 H 3.800338 4.805011 3.460251 3.995368 4.708082 15 H 2.860631 3.586377 3.004487 3.913513 3.814282 16 C 2.542174 3.270622 1.525544 2.175152 2.705304 17 H 3.385811 4.186200 2.163929 2.293395 3.438487 18 H 3.176633 3.530367 2.173549 2.949868 2.743177 19 C 2.655549 1.472156 3.574112 4.301957 2.650140 20 H 3.234503 2.138620 4.180374 4.692937 3.246393 21 H 2.936339 2.131819 4.121650 4.931985 3.491539 22 C 3.725173 2.447263 4.178350 4.980945 2.858708 23 H 4.584441 3.369884 5.187189 6.032365 3.941390 24 H 4.262422 2.928833 4.508871 5.135076 3.005836 25 C 3.698015 2.707506 3.733474 4.669359 2.544167 26 H 3.556059 2.844990 3.785194 4.839792 2.996152 27 H 4.790466 3.795159 4.696579 5.598527 3.464326 28 C 3.268013 2.540191 2.702792 3.504160 1.526266 29 H 3.534798 3.182504 2.739887 3.590751 2.173848 30 H 4.184877 3.379060 3.444167 4.017464 2.164415 6 7 8 9 10 6 H 0.000000 7 C 4.304584 0.000000 8 H 4.701515 1.108061 0.000000 9 H 4.934378 1.108713 1.770613 0.000000 10 C 4.976435 1.545910 2.192504 2.194677 0.000000 11 H 6.032624 2.182391 2.669291 2.394025 1.104263 12 H 5.111069 2.180175 2.385621 3.063936 1.106383 13 C 4.677179 2.553961 3.480449 3.031899 1.539500 14 H 5.602936 3.503434 4.330698 3.936854 2.176211 15 H 4.865559 2.754473 3.823860 2.838999 2.168710 16 C 3.505136 3.126622 3.945314 3.842012 2.573129 17 H 4.008481 3.848810 4.491757 4.691461 3.045761 18 H 3.595940 3.938996 4.858418 4.468524 3.489308 19 C 3.132012 3.634612 4.127264 3.505598 4.879881 20 H 3.396842 4.142189 4.365928 4.065826 5.528834 21 H 4.131969 3.500374 4.032957 3.038150 4.771430 22 C 3.278439 4.870441 5.513182 4.754733 5.881497 23 H 4.378137 5.557653 6.203728 5.243301 6.604503 24 H 3.044113 5.539976 6.066927 5.569771 6.573543 25 C 3.238428 4.866518 5.718437 4.847703 5.499433 26 H 3.912902 4.461490 5.422004 4.281321 4.978338 27 H 4.012235 5.948644 6.819534 5.894536 6.501376 28 C 2.175966 4.604254 5.407729 4.930761 5.015705 29 H 2.943850 4.689009 5.597579 5.042689 4.755884 30 H 2.292964 5.585073 6.307349 5.973262 5.991264 11 12 13 14 15 11 H 0.000000 12 H 1.770868 0.000000 13 C 2.178505 2.174011 0.000000 14 H 2.449763 2.549925 1.104988 0.000000 15 H 2.542426 3.083612 1.107829 1.771107 0.000000 16 C 3.517616 2.786748 1.542986 2.176357 2.173772 17 H 3.945913 2.874950 2.180121 2.372010 3.047731 18 H 4.327264 3.850626 2.179274 2.644454 2.363063 19 C 5.578801 5.532411 4.887598 5.972609 4.500751 20 H 6.233413 6.061537 5.740794 6.842961 5.464088 21 H 5.273785 5.569369 4.882211 5.935387 4.335880 22 C 6.614334 6.561177 5.509263 6.515337 5.002502 23 H 7.220124 7.377782 6.247065 7.226563 5.596802 24 H 7.397803 7.125110 6.219663 7.227493 5.845498 25 C 6.247674 6.199354 4.748427 5.624200 4.194953 26 H 5.585393 5.812904 4.180298 5.008359 3.434615 27 H 7.221799 7.205186 5.617763 6.396770 5.013001 28 C 5.931181 5.490842 4.171242 4.997791 3.958170 29 H 5.620533 5.234013 3.634407 4.286601 3.433700 30 H 6.950200 6.357821 5.132740 5.893518 5.001290 16 17 18 19 20 16 C 0.000000 17 H 1.105307 0.000000 18 H 1.111001 1.770029 0.000000 19 C 4.608226 5.586715 4.684383 0.000000 20 H 5.408556 6.304831 5.588358 1.108092 0.000000 21 H 4.946556 5.987813 5.051945 1.108478 1.770400 22 C 5.011653 5.983494 4.742151 1.546435 2.191428 23 H 5.918546 6.935101 5.597172 2.182745 2.678714 24 H 5.499814 6.362601 5.232570 2.180185 2.376374 25 C 4.154887 5.110306 3.610084 2.555768 3.476060 26 H 3.925715 4.965191 3.392961 2.758188 3.826594 27 H 4.977480 5.865930 4.257485 3.505143 4.327249 28 C 3.148538 3.926724 2.604730 3.125978 3.929197 29 H 2.605313 3.324873 1.763416 3.949227 4.853930 30 H 3.937801 4.523100 3.341002 3.835606 4.456947 21 22 23 24 25 21 H 0.000000 22 C 2.196260 0.000000 23 H 2.389012 1.104201 0.000000 24 H 3.060053 1.106303 1.770549 0.000000 25 C 3.048546 1.539479 2.178318 2.173473 0.000000 26 H 2.863757 2.169005 2.541832 3.083480 1.107865 27 H 3.951149 2.176349 2.450575 2.548314 1.104915 28 C 3.858684 2.572378 3.517038 2.786544 1.542897 29 H 4.502128 3.491430 4.328073 3.849821 2.178744 30 H 4.694845 3.035826 3.939172 2.861015 2.180008 26 27 28 29 30 26 H 0.000000 27 H 1.771091 0.000000 28 C 2.173716 2.176329 0.000000 29 H 2.367665 2.636321 1.110930 0.000000 30 H 3.050771 2.377131 1.105232 1.770059 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.668992 0.816464 0.496946 2 6 0 0.674746 0.815220 0.500856 3 6 0 -0.791486 -0.618730 1.031988 4 1 0 -1.201784 -0.678528 2.054345 5 6 0 0.791300 -0.619958 1.038498 6 1 0 1.195983 -0.683928 2.062239 7 6 0 -1.811971 1.592801 -0.010963 8 1 0 -2.171292 2.320491 0.743460 9 1 0 -1.512586 2.191245 -0.894976 10 6 0 -2.941162 0.605287 -0.384568 11 1 0 -3.617358 1.073235 -1.121575 12 1 0 -3.554056 0.390420 0.511131 13 6 0 -2.381879 -0.712840 -0.950081 14 1 0 -3.210752 -1.332956 -1.336633 15 1 0 -1.732583 -0.484438 -1.818143 16 6 0 -1.573659 -1.523257 0.084718 17 1 0 -2.255488 -2.169822 0.666753 18 1 0 -0.879971 -2.209482 -0.446523 19 6 0 1.822617 1.590296 0.001963 20 1 0 2.194473 2.295345 0.771702 21 1 0 1.525339 2.213327 -0.865322 22 6 0 2.940314 0.599638 -0.399047 23 1 0 3.602715 1.067950 -1.148158 24 1 0 3.570990 0.379893 0.482920 25 6 0 2.366542 -0.715426 -0.957068 26 1 0 1.702027 -0.483433 -1.812618 27 1 0 3.185974 -1.337634 -1.359841 28 6 0 1.574872 -1.524568 0.091301 29 1 0 0.883315 -2.221347 -0.428711 30 1 0 2.267597 -2.159902 0.672696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7226054 0.7238721 0.6125843 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6325517445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000179 0.000261 -0.001592 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.108587350520E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0002 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 0.000222946 0.000027105 -0.000397933 2 6 -0.000053890 0.000007747 0.000286942 3 6 0.000082011 -0.000025266 0.000589976 4 1 -0.000067818 -0.000043908 0.000000331 5 6 -0.000054537 -0.000051074 -0.000833592 6 1 -0.000004813 0.000088850 0.000053261 7 6 -0.000007374 0.000052868 0.000047945 8 1 0.000006102 -0.000017758 -0.000000348 9 1 -0.000013538 0.000009755 0.000023820 10 6 -0.000082286 0.000025478 -0.000028780 11 1 -0.000013944 -0.000009278 0.000016661 12 1 0.000006896 0.000004201 -0.000016750 13 6 -0.000027826 0.000004804 -0.000015507 14 1 0.000015120 0.000005373 0.000010988 15 1 -0.000011213 -0.000013602 -0.000009274 16 6 0.000059141 -0.000011724 -0.000051077 17 1 0.000023879 -0.000057581 -0.000005175 18 1 -0.000011390 0.000085572 0.000033662 19 6 0.000034698 -0.000135259 0.000050168 20 1 -0.000005500 0.000135505 0.000028540 21 1 -0.000005893 -0.000135668 -0.000048118 22 6 -0.000056651 0.000030285 0.000044293 23 1 0.000000246 0.000017291 -0.000005026 24 1 -0.000001238 -0.000010287 0.000024606 25 6 -0.000035958 0.000050495 0.000073589 26 1 0.000006094 0.000002537 -0.000004402 27 1 0.000019288 -0.000005101 0.000014586 28 6 -0.000035178 -0.000044146 0.000095990 29 1 0.000010803 0.000061405 0.000016174 30 1 0.000001822 -0.000048618 0.000004450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833592 RMS 0.000129155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142170 RMS 0.000042299 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.44D-05 DEPred=-1.34D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 5.0454D-01 1.7977D-01 Trust test= 1.08D+00 RLast= 5.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00275 0.00383 0.00491 0.00517 0.00823 Eigenvalues --- 0.01225 0.01472 0.02157 0.02307 0.02571 Eigenvalues --- 0.02601 0.02843 0.03205 0.03819 0.03880 Eigenvalues --- 0.04170 0.04185 0.04677 0.04725 0.04802 Eigenvalues --- 0.04859 0.05049 0.05238 0.05418 0.05606 Eigenvalues --- 0.05896 0.05972 0.06965 0.07057 0.07286 Eigenvalues --- 0.07791 0.08130 0.08145 0.08228 0.08231 Eigenvalues --- 0.08362 0.08371 0.08772 0.08928 0.08947 Eigenvalues --- 0.09059 0.09332 0.10882 0.11831 0.12184 Eigenvalues --- 0.12187 0.13036 0.17849 0.18692 0.18947 Eigenvalues --- 0.20744 0.21695 0.23815 0.24589 0.25661 Eigenvalues --- 0.27155 0.27214 0.27268 0.27500 0.27857 Eigenvalues --- 0.28493 0.29386 0.29468 0.32498 0.32517 Eigenvalues --- 0.32730 0.32751 0.32805 0.32816 0.32830 Eigenvalues --- 0.32871 0.32986 0.33002 0.33101 0.33121 Eigenvalues --- 0.33137 0.33148 0.33214 0.33223 0.33334 Eigenvalues --- 0.33391 0.34340 0.34431 0.50104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.54083469D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08684 -0.08684 Iteration 1 RMS(Cart)= 0.00724536 RMS(Int)= 0.00002242 Iteration 2 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53931 -0.00008 0.00002 -0.00010 -0.00008 2.53923 R2 2.90370 0.00005 -0.00003 0.00019 0.00016 2.90387 R3 2.78186 0.00008 -0.00001 0.00020 0.00019 2.78205 R4 2.90451 -0.00002 0.00002 -0.00032 -0.00030 2.90421 R5 2.78197 -0.00008 0.00001 -0.00031 -0.00030 2.78167 R6 2.08482 0.00003 0.00000 0.00010 0.00010 2.08492 R7 2.99106 -0.00009 0.00001 -0.00032 -0.00031 2.99075 R8 2.88286 0.00000 0.00001 0.00006 0.00006 2.88292 R9 2.08377 0.00002 0.00000 0.00006 0.00006 2.08383 R10 2.88422 -0.00014 0.00001 -0.00053 -0.00052 2.88371 R11 2.09393 -0.00001 0.00000 -0.00005 -0.00005 2.09388 R12 2.09516 -0.00001 -0.00001 -0.00007 -0.00008 2.09508 R13 2.92135 0.00007 -0.00001 0.00024 0.00023 2.92158 R14 2.08675 -0.00001 0.00000 -0.00003 -0.00003 2.08672 R15 2.09076 -0.00002 0.00000 -0.00006 -0.00006 2.09070 R16 2.90923 0.00002 0.00001 0.00006 0.00006 2.90930 R17 2.08812 -0.00002 0.00000 -0.00007 -0.00007 2.08806 R18 2.09349 0.00000 0.00000 -0.00002 -0.00002 2.09347 R19 2.91582 0.00005 0.00002 0.00035 0.00037 2.91619 R20 2.08873 0.00002 0.00000 0.00004 0.00003 2.08876 R21 2.09949 -0.00008 0.00000 -0.00026 -0.00027 2.09922 R22 2.09399 0.00008 -0.00001 0.00021 0.00020 2.09419 R23 2.09472 -0.00006 -0.00001 -0.00025 -0.00026 2.09446 R24 2.92234 -0.00012 0.00001 -0.00039 -0.00039 2.92195 R25 2.08664 0.00001 0.00000 0.00002 0.00002 2.08666 R26 2.09061 0.00002 -0.00001 0.00004 0.00004 2.09065 R27 2.90919 -0.00003 -0.00002 -0.00006 -0.00008 2.90912 R28 2.09356 0.00000 -0.00001 -0.00004 -0.00005 2.09351 R29 2.08799 0.00001 0.00000 0.00001 0.00000 2.08799 R30 2.91565 -0.00006 -0.00001 -0.00017 -0.00019 2.91547 R31 2.09935 -0.00004 0.00000 -0.00015 -0.00016 2.09920 R32 2.08858 0.00004 0.00000 0.00012 0.00012 2.08870 A1 1.64872 -0.00005 0.00000 -0.00002 -0.00003 1.64868 A2 2.46214 0.00009 0.00008 0.00132 0.00140 2.46354 A3 2.15414 -0.00002 -0.00010 -0.00050 -0.00061 2.15353 A4 1.64859 0.00005 0.00000 -0.00005 -0.00004 1.64855 A5 2.46266 0.00000 0.00006 0.00054 0.00060 2.46326 A6 2.15439 -0.00005 0.00002 -0.00052 -0.00051 2.15388 A7 1.98554 0.00005 0.00002 0.00113 0.00115 1.98668 A8 1.49316 0.00002 0.00002 -0.00014 -0.00012 1.49303 A9 1.95893 -0.00005 -0.00013 -0.00119 -0.00132 1.95761 A10 1.94770 0.00007 -0.00006 0.00073 0.00067 1.94837 A11 1.93114 0.00000 0.00001 0.00025 0.00026 1.93140 A12 2.11158 -0.00009 0.00013 -0.00079 -0.00066 2.11092 A13 1.49272 -0.00002 -0.00002 0.00022 0.00020 1.49292 A14 1.98970 -0.00007 -0.00002 -0.00130 -0.00132 1.98838 A15 1.95549 0.00008 0.00015 0.00147 0.00162 1.95711 A16 1.95073 -0.00010 -0.00005 -0.00142 -0.00147 1.94926 A17 2.10749 0.00011 0.00006 0.00185 0.00192 2.10940 A18 1.93197 -0.00001 -0.00009 -0.00068 -0.00077 1.93120 A19 1.94250 -0.00002 0.00000 -0.00047 -0.00047 1.94203 A20 1.92847 0.00000 0.00003 0.00055 0.00058 1.92905 A21 1.88982 0.00002 -0.00008 -0.00013 -0.00020 1.88961 A22 1.85038 0.00000 0.00001 -0.00004 -0.00003 1.85035 A23 1.92537 -0.00001 0.00002 -0.00045 -0.00042 1.92494 A24 1.92767 0.00000 0.00001 0.00055 0.00056 1.92823 A25 1.91546 0.00002 0.00001 0.00030 0.00031 1.91578 A26 1.91032 0.00001 0.00003 -0.00006 -0.00003 1.91029 A27 1.95018 -0.00004 -0.00009 -0.00027 -0.00036 1.94983 A28 1.85814 -0.00001 0.00001 -0.00011 -0.00009 1.85805 A29 1.91784 0.00002 0.00001 0.00024 0.00025 1.91810 A30 1.90959 0.00000 0.00003 -0.00010 -0.00007 1.90952 A31 1.91399 0.00001 0.00002 0.00004 0.00006 1.91405 A32 1.90100 0.00000 -0.00002 -0.00012 -0.00014 1.90086 A33 1.97538 -0.00001 -0.00002 0.00032 0.00030 1.97568 A34 1.85588 -0.00001 0.00000 -0.00014 -0.00014 1.85574 A35 1.91003 0.00000 0.00001 -0.00004 -0.00003 1.91001 A36 1.90370 0.00000 0.00001 -0.00009 -0.00008 1.90362 A37 1.95366 0.00004 -0.00005 0.00036 0.00030 1.95396 A38 1.91361 -0.00001 -0.00002 0.00013 0.00010 1.91372 A39 1.92091 -0.00003 0.00005 -0.00043 -0.00038 1.92053 A40 1.91481 0.00000 -0.00005 0.00032 0.00027 1.91509 A41 1.90793 -0.00001 0.00006 -0.00031 -0.00024 1.90769 A42 1.85005 0.00001 0.00001 -0.00008 -0.00007 1.84998 A43 1.94040 0.00000 -0.00008 0.00025 0.00017 1.94057 A44 1.93046 -0.00003 0.00005 -0.00027 -0.00022 1.93024 A45 1.89036 0.00004 0.00008 -0.00006 0.00001 1.89037 A46 1.85030 0.00001 -0.00001 0.00012 0.00010 1.85040 A47 1.92324 0.00002 -0.00014 0.00014 0.00001 1.92324 A48 1.92944 -0.00004 0.00010 -0.00017 -0.00007 1.92937 A49 1.91538 0.00000 0.00000 -0.00023 -0.00023 1.91515 A50 1.90979 0.00000 -0.00004 0.00001 -0.00003 1.90976 A51 1.95179 -0.00002 0.00009 -0.00003 0.00005 1.95184 A52 1.85783 0.00000 -0.00002 0.00013 0.00011 1.85794 A53 1.91768 0.00000 -0.00001 -0.00022 -0.00024 1.91744 A54 1.90897 0.00002 -0.00001 0.00035 0.00034 1.90931 A55 1.90138 -0.00001 -0.00002 -0.00026 -0.00028 1.90110 A56 1.91427 -0.00002 -0.00001 -0.00007 -0.00008 1.91419 A57 1.97461 0.00002 0.00005 0.00039 0.00044 1.97504 A58 1.85589 0.00001 -0.00001 0.00003 0.00003 1.85592 A59 1.90369 0.00000 -0.00001 0.00002 0.00000 1.90369 A60 1.91017 -0.00001 -0.00001 -0.00013 -0.00013 1.91004 A61 1.95442 -0.00006 0.00008 -0.00025 -0.00018 1.95424 A62 1.92053 0.00000 0.00001 0.00026 0.00028 1.92081 A63 1.91349 0.00003 -0.00005 -0.00027 -0.00032 1.91317 A64 1.90739 0.00004 0.00001 0.00049 0.00050 1.90790 A65 1.91484 0.00000 -0.00004 -0.00034 -0.00038 1.91447 A66 1.85028 0.00000 -0.00002 0.00013 0.00011 1.85038 D1 -0.00122 0.00012 -0.00082 0.00114 0.00032 -0.00090 D2 2.92430 0.00008 -0.00032 0.00086 0.00053 2.92483 D3 -2.92288 0.00005 -0.00070 -0.00341 -0.00412 -2.92700 D4 0.00264 0.00000 -0.00020 -0.00370 -0.00391 -0.00126 D5 1.95002 -0.00003 0.00075 -0.00027 0.00048 1.95050 D6 0.00118 -0.00012 0.00080 -0.00111 -0.00031 0.00087 D7 -2.12356 -0.00002 0.00066 0.00000 0.00067 -2.12289 D8 -1.35657 0.00004 0.00069 0.00345 0.00413 -1.35243 D9 2.97778 -0.00005 0.00074 0.00261 0.00335 2.98112 D10 0.85303 0.00005 0.00060 0.00373 0.00433 0.85736 D11 -1.63979 0.00005 -0.00022 0.00404 0.00381 -1.63598 D12 0.41112 0.00004 -0.00019 0.00404 0.00385 0.41498 D13 2.52434 0.00005 -0.00020 0.00497 0.00477 2.52911 D14 1.76544 -0.00004 -0.00010 -0.00156 -0.00165 1.76379 D15 -2.46682 -0.00005 -0.00006 -0.00155 -0.00161 -2.46844 D16 -0.35361 -0.00004 -0.00007 -0.00062 -0.00069 -0.35430 D17 0.00118 -0.00012 0.00080 -0.00111 -0.00031 0.00087 D18 -1.95117 0.00000 0.00086 0.00048 0.00134 -1.94983 D19 2.12073 0.00000 0.00088 0.00123 0.00212 2.12285 D20 -2.97836 -0.00009 0.00042 -0.00106 -0.00065 -2.97901 D21 1.35247 0.00003 0.00048 0.00052 0.00100 1.35347 D22 -0.85882 0.00003 0.00050 0.00128 0.00178 -0.85703 D23 1.66637 -0.00006 -0.00114 -0.00923 -0.01037 1.65600 D24 -0.38440 -0.00006 -0.00111 -0.00935 -0.01046 -0.39486 D25 -2.50137 -0.00002 -0.00132 -0.00893 -0.01025 -2.51162 D26 -1.73426 -0.00011 -0.00054 -0.00948 -0.01002 -1.74428 D27 2.49816 -0.00011 -0.00051 -0.00961 -0.01012 2.48805 D28 0.38119 -0.00006 -0.00072 -0.00919 -0.00990 0.37129 D29 -0.00104 0.00011 -0.00070 0.00097 0.00027 -0.00076 D30 1.99012 0.00002 -0.00073 -0.00048 -0.00121 1.98891 D31 -1.97405 0.00001 -0.00088 -0.00120 -0.00208 -1.97612 D32 -1.98759 0.00003 -0.00072 -0.00026 -0.00098 -1.98857 D33 0.00356 -0.00005 -0.00075 -0.00170 -0.00246 0.00110 D34 2.32258 -0.00007 -0.00090 -0.00243 -0.00333 2.31925 D35 1.97700 0.00005 -0.00081 -0.00066 -0.00147 1.97552 D36 -2.31503 -0.00004 -0.00085 -0.00210 -0.00295 -2.31798 D37 0.00398 -0.00005 -0.00099 -0.00283 -0.00382 0.00016 D38 -0.28601 -0.00005 -0.00067 -0.00496 -0.00564 -0.29165 D39 -2.41517 -0.00006 -0.00056 -0.00570 -0.00625 -2.42143 D40 1.83950 -0.00005 -0.00059 -0.00542 -0.00601 1.83349 D41 1.95260 -0.00001 -0.00075 -0.00419 -0.00494 1.94767 D42 -0.17656 -0.00003 -0.00063 -0.00492 -0.00556 -0.18211 D43 -2.20508 -0.00001 -0.00066 -0.00464 -0.00531 -2.21038 D44 -2.00514 0.00000 -0.00068 -0.00359 -0.00427 -2.00941 D45 2.14889 -0.00001 -0.00057 -0.00432 -0.00489 2.14400 D46 0.12037 0.00000 -0.00060 -0.00405 -0.00464 0.11573 D47 0.26773 0.00000 0.00017 0.00740 0.00758 0.27531 D48 -1.85734 -0.00001 0.00010 0.00676 0.00686 -1.85048 D49 2.39735 -0.00002 0.00014 0.00662 0.00675 2.40411 D50 1.98198 0.00009 0.00028 0.00957 0.00985 1.99183 D51 -0.14309 0.00007 0.00021 0.00893 0.00913 -0.13396 D52 -2.17158 0.00006 0.00025 0.00878 0.00902 -2.16256 D53 -1.97440 0.00004 0.00016 0.00852 0.00868 -1.96572 D54 2.18372 0.00003 0.00008 0.00788 0.00796 2.19168 D55 0.15523 0.00002 0.00012 0.00773 0.00786 0.16308 D56 -2.74182 -0.00001 -0.00024 -0.00121 -0.00145 -2.74327 D57 1.50812 -0.00001 -0.00027 -0.00122 -0.00150 1.50662 D58 -0.60986 0.00001 -0.00027 -0.00088 -0.00115 -0.61101 D59 1.41178 0.00000 -0.00020 -0.00027 -0.00047 1.41131 D60 -0.62147 0.00000 -0.00024 -0.00028 -0.00052 -0.62199 D61 -2.73945 0.00002 -0.00023 0.00006 -0.00017 -2.73961 D62 -0.62810 0.00001 -0.00023 -0.00028 -0.00052 -0.62862 D63 -2.66135 0.00001 -0.00027 -0.00029 -0.00056 -2.66192 D64 1.50386 0.00002 -0.00027 0.00005 -0.00022 1.50364 D65 -3.00292 -0.00001 0.00016 -0.00064 -0.00048 -3.00339 D66 -0.97855 -0.00001 0.00017 -0.00086 -0.00069 -0.97924 D67 1.14209 0.00000 0.00015 -0.00084 -0.00069 1.14140 D68 -0.87232 0.00000 0.00013 -0.00027 -0.00014 -0.87247 D69 1.15205 0.00000 0.00013 -0.00049 -0.00036 1.15169 D70 -3.01050 0.00001 0.00012 -0.00047 -0.00036 -3.01086 D71 1.16187 0.00000 0.00017 -0.00032 -0.00015 1.16172 D72 -3.09695 0.00000 0.00017 -0.00054 -0.00037 -3.09731 D73 -0.97630 0.00001 0.00015 -0.00052 -0.00037 -0.97667 D74 -0.61485 0.00000 0.00038 0.00384 0.00422 -0.61063 D75 1.51363 0.00001 0.00028 0.00446 0.00474 1.51837 D76 -2.74779 0.00001 0.00030 0.00436 0.00467 -2.74312 D77 -2.75522 0.00000 0.00037 0.00359 0.00395 -2.75127 D78 -0.62675 0.00001 0.00027 0.00421 0.00448 -0.62227 D79 1.39502 0.00001 0.00029 0.00412 0.00440 1.39943 D80 1.50427 0.00000 0.00035 0.00383 0.00418 1.50845 D81 -2.65044 0.00001 0.00025 0.00445 0.00470 -2.64573 D82 -0.62867 0.00001 0.00027 0.00436 0.00463 -0.62404 D83 2.71865 -0.00002 0.00040 0.00737 0.00778 2.72642 D84 -1.53202 -0.00001 0.00035 0.00741 0.00776 -1.52425 D85 0.58587 0.00000 0.00036 0.00784 0.00820 0.59407 D86 -1.43852 0.00002 0.00027 0.00773 0.00800 -1.43052 D87 0.59400 0.00002 0.00022 0.00776 0.00799 0.60199 D88 2.71189 0.00004 0.00023 0.00819 0.00843 2.72031 D89 0.60105 0.00002 0.00023 0.00785 0.00808 0.60913 D90 2.63357 0.00002 0.00018 0.00789 0.00807 2.64164 D91 -1.53173 0.00004 0.00019 0.00832 0.00851 -1.52322 D92 0.98133 0.00000 0.00023 -0.00007 0.00016 0.98149 D93 3.00610 -0.00001 0.00021 -0.00022 -0.00001 3.00609 D94 -1.13906 -0.00001 0.00022 -0.00017 0.00006 -1.13900 D95 -1.15013 0.00002 0.00019 0.00040 0.00059 -1.14954 D96 0.87464 0.00001 0.00016 0.00025 0.00041 0.87505 D97 3.01266 0.00000 0.00018 0.00030 0.00049 3.01315 D98 3.09969 0.00000 0.00022 0.00016 0.00039 3.10008 D99 -1.15873 0.00000 0.00020 0.00002 0.00022 -1.15851 D100 0.97930 -0.00001 0.00022 0.00007 0.00029 0.97959 D101 0.63410 0.00001 -0.00046 -0.00791 -0.00836 0.62574 D102 2.76668 -0.00001 -0.00038 -0.00740 -0.00777 2.75891 D103 -1.49475 0.00001 -0.00042 -0.00715 -0.00757 -1.50232 D104 -1.48500 0.00000 -0.00046 -0.00784 -0.00830 -1.49330 D105 0.64759 -0.00001 -0.00038 -0.00733 -0.00772 0.63988 D106 2.66934 0.00000 -0.00042 -0.00709 -0.00751 2.66183 D107 2.77440 0.00000 -0.00044 -0.00782 -0.00826 2.76614 D108 -1.37619 -0.00002 -0.00036 -0.00731 -0.00767 -1.38387 D109 0.64555 0.00000 -0.00040 -0.00707 -0.00747 0.63808 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.034433 0.001800 NO RMS Displacement 0.007243 0.001200 NO Predicted change in Energy=-6.278628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563655 0.776633 0.631724 2 6 0 0.770488 0.623335 0.585969 3 6 0 -0.845295 -0.708665 0.907211 4 1 0 -1.244004 -0.906981 1.916643 5 6 0 0.726134 -0.889179 0.854712 6 1 0 1.135718 -1.181239 1.835997 7 6 0 -1.616679 1.756063 0.316717 8 1 0 -1.873607 2.369130 1.203215 9 1 0 -1.265972 2.468669 -0.456812 10 6 0 -2.861263 0.986082 -0.181636 11 1 0 -3.492577 1.653356 -0.794457 12 1 0 -3.477166 0.680794 0.685241 13 6 0 -2.471356 -0.260552 -0.996522 14 1 0 -3.374548 -0.703437 -1.453706 15 1 0 -1.817477 0.048974 -1.835507 16 6 0 -1.742537 -1.331493 -0.157883 17 1 0 -2.483017 -1.996756 0.322591 18 1 0 -1.141110 -1.978657 -0.831289 19 6 0 1.993763 1.340942 0.191741 20 1 0 2.452426 1.856878 1.058654 21 1 0 1.759957 2.133296 -0.547127 22 6 0 2.986184 0.317084 -0.406292 23 1 0 3.694400 0.833061 -1.078214 24 1 0 3.591793 -0.126215 0.406528 25 6 0 2.260285 -0.803587 -1.172474 26 1 0 1.623178 -0.348598 -1.956300 27 1 0 2.999644 -1.433126 -1.699609 28 6 0 1.384936 -1.691432 -0.263780 29 1 0 0.609250 -2.194982 -0.879191 30 1 0 2.000484 -2.499412 0.172049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343700 0.000000 3 C 1.536660 2.118531 0.000000 4 H 2.224510 2.858449 1.103290 0.000000 5 C 2.118540 1.536844 1.582635 2.238182 0.000000 6 H 2.858567 2.225410 2.238389 2.396831 1.102714 7 C 1.472200 2.655962 2.649264 3.128969 3.574286 8 H 2.139772 3.228008 3.258507 3.411493 4.182905 9 H 2.130997 2.939357 3.483243 4.126594 4.118705 10 C 2.446309 3.729667 2.849892 3.256069 4.178522 11 H 3.373606 4.597852 3.934834 4.354476 5.194398 12 H 2.915578 4.249202 2.984394 3.004062 4.490130 13 C 2.714086 3.714174 2.543438 3.226576 3.747824 14 H 3.800098 4.806445 3.459924 3.992480 4.709447 15 H 2.861605 3.590404 3.006935 3.914249 3.819341 16 C 2.541148 3.269550 1.525576 2.175408 2.704686 17 H 3.386916 4.185635 2.164046 2.294290 3.436355 18 H 3.172614 3.526073 2.173193 2.951305 2.741562 19 C 2.655639 1.471998 3.573939 4.302508 2.649500 20 H 3.232018 2.138686 4.180898 4.694534 3.250001 21 H 2.937583 2.131417 4.120580 4.933277 3.488452 22 C 3.726932 2.446974 4.178240 4.978840 2.855350 23 H 4.588911 3.370869 5.189188 6.031977 3.938644 24 H 4.258356 2.924686 4.503075 5.125912 2.999164 25 C 3.704978 2.710669 3.738814 4.672619 2.543703 26 H 3.570189 2.852169 3.797724 4.851001 2.999784 27 H 4.797421 3.797636 4.701480 5.600237 3.462554 28 C 3.269599 2.541213 2.703883 3.504416 1.525992 29 H 3.533987 3.180503 2.741546 3.593074 2.173753 30 H 4.185520 3.381681 3.441758 4.013246 2.163988 6 7 8 9 10 6 H 0.000000 7 C 4.302516 0.000000 8 H 4.696976 1.108036 0.000000 9 H 4.934260 1.108670 1.770541 0.000000 10 C 4.974333 1.546032 2.192281 2.195162 0.000000 11 H 6.031197 2.182716 2.669099 2.395101 1.104246 12 H 5.105890 2.180235 2.385409 3.064337 1.106351 13 C 4.677800 2.553782 3.480140 3.031977 1.539533 14 H 5.602940 3.503375 4.330441 3.937277 2.176258 15 H 4.869777 2.754367 3.823624 2.838993 2.168628 16 C 3.504638 3.126353 3.945171 3.841576 2.573571 17 H 4.006334 3.851523 4.495314 4.693473 3.048711 18 H 3.596420 3.936015 4.855822 4.464811 3.488646 19 C 3.130689 3.636377 4.127567 3.509739 4.882275 20 H 3.401197 4.137421 4.358654 4.061700 5.525567 21 H 4.129781 3.505738 4.040062 3.045797 4.775495 22 C 3.270635 4.876448 5.515340 4.765785 5.889878 23 H 4.369998 5.568242 6.210244 5.259909 6.618458 24 H 3.031297 5.538882 6.060698 5.574645 6.574578 25 C 3.233909 4.878560 5.727050 4.863571 5.514973 26 H 3.913109 4.482508 5.440229 4.304957 5.004100 27 H 4.004769 5.962124 6.828771 5.913039 6.519742 28 C 2.175194 4.607807 5.409098 4.936701 5.020562 29 H 2.945689 4.689958 5.597510 5.044255 4.759224 30 H 2.292187 5.586936 6.306710 5.978882 5.992524 11 12 13 14 15 11 H 0.000000 12 H 1.770768 0.000000 13 C 2.178707 2.173962 0.000000 14 H 2.450105 2.549847 1.104952 0.000000 15 H 2.542397 3.083493 1.107818 1.770978 0.000000 16 C 3.518122 2.787309 1.543181 2.176481 2.173874 17 H 3.948458 2.879083 2.180504 2.371230 3.047186 18 H 4.326924 3.850934 2.179161 2.646097 2.361613 19 C 5.583021 5.532667 4.890198 5.975428 4.506048 20 H 6.230450 6.056622 5.740286 6.842572 5.465963 21 H 5.280211 5.572786 4.882261 5.935661 4.336168 22 C 6.626511 6.564954 5.519672 6.526672 5.018934 23 H 7.239202 7.386766 6.262525 7.243745 5.618636 24 H 7.402536 7.120332 6.224819 7.233502 5.858124 25 C 6.266968 6.210703 4.765949 5.642735 4.218367 26 H 5.615038 5.835314 4.206440 5.035452 3.465655 27 H 7.245316 7.218395 5.639247 6.420532 5.041800 28 C 5.937959 5.492553 4.177957 5.004473 3.969231 29 H 5.625111 5.236060 3.639495 4.292484 3.440768 30 H 6.953656 6.354661 5.135699 5.895725 5.010128 16 17 18 19 20 16 C 0.000000 17 H 1.105324 0.000000 18 H 1.110861 1.769881 0.000000 19 C 4.606960 5.585599 4.679076 0.000000 20 H 5.407715 6.304831 5.585402 1.108197 0.000000 21 H 4.942038 5.984695 5.040347 1.108339 1.770438 22 C 5.014012 5.983084 4.741899 1.546230 2.191330 23 H 5.923900 6.937623 5.599008 2.182405 2.675239 24 H 5.497848 6.356830 5.231071 2.179996 2.378252 25 C 4.163011 5.114468 3.614787 2.555606 3.477489 26 H 3.940613 4.977008 3.400593 2.757890 3.826451 27 H 4.987537 5.870821 4.265844 3.504918 4.328001 28 C 3.149899 3.924044 2.604895 3.126253 3.934319 29 H 2.607068 3.323506 1.764328 3.945443 4.854905 30 H 3.934857 4.514101 3.338785 3.840410 4.468510 21 22 23 24 25 21 H 0.000000 22 C 2.195926 0.000000 23 H 2.390551 1.104211 0.000000 24 H 3.061122 1.106323 1.770649 0.000000 25 C 3.044120 1.539438 2.178116 2.173705 0.000000 26 H 2.857320 2.168743 2.541125 3.083481 1.107837 27 H 3.947709 2.176255 2.450393 2.548425 1.104917 28 C 3.853501 2.572633 3.517100 2.787370 1.542799 29 H 4.490922 3.490548 4.327448 3.850770 2.178969 30 H 4.694363 3.039528 3.941812 2.866933 2.179692 26 27 28 29 30 26 H 0.000000 27 H 1.771087 0.000000 28 C 2.173612 2.176145 0.000000 29 H 2.365871 2.639600 1.110847 0.000000 30 H 3.049300 2.374529 1.105295 1.770117 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.670506 0.816022 0.492851 2 6 0 0.673191 0.816108 0.495722 3 6 0 -0.791127 -0.618783 1.029608 4 1 0 -1.200929 -0.679160 2.052187 5 6 0 0.791500 -0.618386 1.034350 6 1 0 1.195895 -0.679635 2.058406 7 6 0 -1.816030 1.591607 -0.010753 8 1 0 -2.172922 2.318530 0.745524 9 1 0 -1.520924 2.190811 -0.895635 10 6 0 -2.946100 0.603026 -0.379349 11 1 0 -3.626648 1.070397 -1.112683 12 1 0 -3.554218 0.386948 0.519269 13 6 0 -2.387695 -0.714160 -0.948005 14 1 0 -3.217512 -1.335466 -1.330497 15 1 0 -1.743363 -0.484457 -1.819403 16 6 0 -1.572584 -1.523866 0.082226 17 1 0 -2.249464 -2.175402 0.664527 18 1 0 -0.877483 -2.205182 -0.453176 19 6 0 1.820341 1.591370 -0.004072 20 1 0 2.185681 2.304665 0.761327 21 1 0 1.524788 2.205442 -0.878132 22 6 0 2.943767 0.601915 -0.391007 23 1 0 3.612520 1.069577 -1.134878 24 1 0 3.566082 0.386030 0.497852 25 6 0 2.378253 -0.715671 -0.951394 26 1 0 1.722288 -0.486913 -1.814344 27 1 0 3.203005 -1.337275 -1.344121 28 6 0 1.577304 -1.523990 0.090397 29 1 0 0.886704 -2.217749 -0.434723 30 1 0 2.264606 -2.162315 0.675063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7264183 0.7224481 0.6110709 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5510598079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000235 0.000163 -0.000458 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.108488809041E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0002 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 0.000114515 0.000125705 -0.000124131 2 6 -0.000153301 -0.000010495 0.000075051 3 6 -0.000000324 -0.000026481 0.000286061 4 1 -0.000025431 0.000017892 -0.000065868 5 6 -0.000069283 -0.000110882 -0.000451012 6 1 0.000070625 0.000050521 0.000134969 7 6 -0.000000870 -0.000033316 0.000034354 8 1 0.000014333 0.000022200 0.000017109 9 1 -0.000021763 -0.000038433 0.000009231 10 6 0.000019065 0.000008210 -0.000046662 11 1 0.000015135 -0.000011212 0.000007994 12 1 -0.000001058 0.000006127 -0.000001142 13 6 -0.000005474 -0.000019302 0.000039489 14 1 0.000003142 -0.000001669 0.000018976 15 1 -0.000003418 -0.000015467 -0.000007244 16 6 -0.000029975 -0.000023396 -0.000031633 17 1 0.000021042 -0.000023341 -0.000018144 18 1 0.000005928 0.000030030 -0.000021422 19 6 0.000114284 -0.000081268 0.000170428 20 1 -0.000024015 0.000122550 -0.000003206 21 1 -0.000015513 -0.000053230 -0.000098026 22 6 0.000038099 0.000044899 -0.000023664 23 1 0.000033687 0.000013969 -0.000005801 24 1 -0.000003511 -0.000026229 0.000007938 25 6 -0.000056007 0.000098617 0.000010491 26 1 -0.000002025 0.000002074 -0.000020034 27 1 0.000025434 0.000000301 -0.000001050 28 6 -0.000028574 -0.000056169 0.000121586 29 1 -0.000003344 0.000071203 -0.000006080 30 1 -0.000031404 -0.000083408 -0.000008558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451012 RMS 0.000078381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132958 RMS 0.000028089 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.85D-06 DEPred=-6.28D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-02 DXNew= 5.0454D-01 1.6550D-01 Trust test= 1.57D+00 RLast= 5.52D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00106 0.00381 0.00486 0.00515 0.00918 Eigenvalues --- 0.01208 0.01506 0.02138 0.02321 0.02544 Eigenvalues --- 0.02595 0.02845 0.03246 0.03817 0.03922 Eigenvalues --- 0.04174 0.04350 0.04674 0.04715 0.04850 Eigenvalues --- 0.04882 0.05112 0.05245 0.05430 0.05589 Eigenvalues --- 0.05910 0.05973 0.07001 0.07093 0.07285 Eigenvalues --- 0.07748 0.08128 0.08152 0.08229 0.08244 Eigenvalues --- 0.08366 0.08375 0.08684 0.08940 0.08947 Eigenvalues --- 0.09099 0.09240 0.10924 0.11852 0.12188 Eigenvalues --- 0.12225 0.13033 0.18184 0.18639 0.18915 Eigenvalues --- 0.20845 0.21727 0.23810 0.24720 0.25665 Eigenvalues --- 0.27153 0.27212 0.27358 0.27492 0.28115 Eigenvalues --- 0.28631 0.29364 0.29420 0.32498 0.32516 Eigenvalues --- 0.32724 0.32790 0.32811 0.32830 0.32846 Eigenvalues --- 0.32850 0.32987 0.32997 0.33105 0.33113 Eigenvalues --- 0.33135 0.33146 0.33214 0.33226 0.33345 Eigenvalues --- 0.33688 0.34349 0.35470 0.50069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.99768074D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.29449 -1.25268 -0.04181 Iteration 1 RMS(Cart)= 0.01414431 RMS(Int)= 0.00008948 Iteration 2 RMS(Cart)= 0.00012227 RMS(Int)= 0.00001616 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53923 -0.00006 -0.00010 -0.00011 -0.00021 2.53901 R2 2.90387 0.00006 0.00020 0.00017 0.00038 2.90425 R3 2.78205 -0.00004 0.00025 -0.00049 -0.00024 2.78182 R4 2.90421 0.00003 -0.00038 0.00039 0.00001 2.90422 R5 2.78167 0.00006 -0.00038 0.00060 0.00021 2.78189 R6 2.08492 -0.00005 0.00013 -0.00044 -0.00031 2.08461 R7 2.99075 -0.00004 -0.00040 0.00006 -0.00034 2.99041 R8 2.88292 0.00003 0.00008 0.00027 0.00035 2.88327 R9 2.08383 0.00013 0.00008 0.00081 0.00089 2.08472 R10 2.88371 -0.00009 -0.00066 -0.00017 -0.00084 2.88287 R11 2.09388 0.00002 -0.00006 0.00017 0.00011 2.09399 R12 2.09508 -0.00004 -0.00011 -0.00024 -0.00035 2.09473 R13 2.92158 0.00000 0.00029 -0.00020 0.00010 2.92168 R14 2.08672 -0.00002 -0.00004 -0.00012 -0.00016 2.08656 R15 2.09070 0.00000 -0.00008 0.00003 -0.00005 2.09065 R16 2.90930 -0.00001 0.00008 -0.00006 0.00003 2.90933 R17 2.08806 -0.00001 -0.00009 -0.00002 -0.00011 2.08795 R18 2.09347 0.00000 -0.00003 0.00000 -0.00003 2.09344 R19 2.91619 -0.00005 0.00049 -0.00039 0.00009 2.91628 R20 2.08876 -0.00001 0.00004 -0.00010 -0.00006 2.08870 R21 2.09922 0.00000 -0.00034 0.00017 -0.00018 2.09904 R22 2.09419 0.00004 0.00025 0.00006 0.00030 2.09449 R23 2.09446 0.00003 -0.00035 0.00032 -0.00002 2.09443 R24 2.92195 -0.00002 -0.00050 0.00014 -0.00037 2.92158 R25 2.08666 0.00003 0.00002 0.00017 0.00020 2.08685 R26 2.09065 0.00001 0.00005 0.00002 0.00007 2.09072 R27 2.90912 0.00002 -0.00011 0.00009 0.00000 2.90912 R28 2.09351 0.00002 -0.00007 0.00007 0.00000 2.09351 R29 2.08799 0.00002 0.00000 0.00008 0.00008 2.08807 R30 2.91547 0.00008 -0.00025 0.00076 0.00051 2.91598 R31 2.09920 -0.00003 -0.00020 -0.00008 -0.00028 2.09892 R32 2.08870 0.00004 0.00015 0.00017 0.00033 2.08903 A1 1.64868 -0.00001 -0.00004 0.00003 -0.00003 1.64866 A2 2.46354 0.00004 0.00186 0.00052 0.00238 2.46592 A3 2.15353 -0.00003 -0.00083 -0.00047 -0.00133 2.15221 A4 1.64855 0.00001 -0.00005 0.00001 -0.00003 1.64852 A5 2.46326 -0.00001 0.00081 0.00032 0.00117 2.46443 A6 2.15388 -0.00001 -0.00064 -0.00022 -0.00092 2.15297 A7 1.98668 0.00002 0.00149 -0.00028 0.00122 1.98790 A8 1.49303 -0.00001 -0.00015 0.00004 -0.00010 1.49293 A9 1.95761 0.00001 -0.00177 0.00021 -0.00158 1.95604 A10 1.94837 0.00005 0.00084 0.00046 0.00130 1.94968 A11 1.93140 -0.00001 0.00034 -0.00013 0.00022 1.93162 A12 2.11092 -0.00004 -0.00079 -0.00029 -0.00108 2.10984 A13 1.49292 0.00000 0.00025 -0.00009 0.00015 1.49307 A14 1.98838 -0.00004 -0.00172 -0.00068 -0.00238 1.98600 A15 1.95711 0.00002 0.00216 -0.00014 0.00198 1.95909 A16 1.94926 -0.00003 -0.00193 0.00046 -0.00147 1.94778 A17 2.10940 0.00001 0.00251 -0.00036 0.00218 2.11158 A18 1.93120 0.00003 -0.00104 0.00054 -0.00050 1.93070 A19 1.94203 0.00000 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1.95422 A38 1.91372 0.00000 0.00012 0.00015 0.00028 1.91399 A39 1.92053 0.00002 -0.00047 0.00026 -0.00020 1.92034 A40 1.91509 0.00001 0.00033 -0.00006 0.00028 1.91536 A41 1.90769 -0.00001 -0.00028 -0.00028 -0.00055 1.90714 A42 1.84998 0.00000 -0.00009 0.00001 -0.00008 1.84990 A43 1.94057 0.00000 0.00019 0.00064 0.00085 1.94142 A44 1.93024 -0.00002 -0.00026 -0.00054 -0.00076 1.92947 A45 1.89037 0.00002 0.00005 -0.00007 -0.00012 1.89025 A46 1.85040 0.00000 0.00012 -0.00014 -0.00003 1.85037 A47 1.92324 0.00005 -0.00006 0.00092 0.00089 1.92413 A48 1.92937 -0.00006 -0.00004 -0.00081 -0.00082 1.92855 A49 1.91515 0.00002 -0.00030 0.00047 0.00021 1.91536 A50 1.90976 0.00003 -0.00006 0.00027 0.00020 1.90996 A51 1.95184 -0.00006 0.00010 -0.00098 -0.00092 1.95092 A52 1.85794 -0.00001 0.00014 0.00006 0.00019 1.85814 A53 1.91744 0.00002 -0.00031 0.00037 0.00006 1.91750 A54 1.90931 0.00001 0.00044 -0.00014 0.00032 1.90963 A55 1.90110 -0.00001 -0.00037 -0.00017 -0.00051 1.90059 A56 1.91419 -0.00003 -0.00011 -0.00024 -0.00035 1.91385 A57 1.97504 0.00005 0.00059 0.00054 0.00109 1.97613 A58 1.85592 0.00001 0.00003 -0.00019 -0.00017 1.85575 A59 1.90369 -0.00001 0.00000 0.00000 -0.00001 1.90369 A60 1.91004 -0.00001 -0.00018 0.00002 -0.00013 1.90991 A61 1.95424 -0.00004 -0.00020 0.00000 -0.00029 1.95394 A62 1.92081 -0.00002 0.00037 -0.00076 -0.00037 1.92044 A63 1.91317 0.00004 -0.00044 0.00074 0.00034 1.91351 A64 1.90790 0.00002 0.00065 -0.00080 -0.00011 1.90779 A65 1.91447 0.00002 -0.00051 0.00101 0.00053 1.91500 A66 1.85038 -0.00001 0.00013 -0.00021 -0.00009 1.85030 D1 -0.00090 0.00005 0.00002 -0.00036 -0.00035 -0.00125 D2 2.92483 0.00003 0.00054 0.00029 0.00081 2.92565 D3 -2.92700 0.00004 -0.00567 -0.00070 -0.00638 -2.93338 D4 -0.00126 0.00001 -0.00515 -0.00004 -0.00521 -0.00648 D5 1.95050 0.00000 0.00098 0.00085 0.00184 1.95234 D6 0.00087 -0.00005 -0.00002 0.00035 0.00034 0.00121 D7 -2.12289 0.00000 0.00119 0.00062 0.00181 -2.12108 D8 -1.35243 0.00002 0.00568 0.00126 0.00693 -1.34551 D9 2.98112 -0.00003 0.00469 0.00075 0.00543 2.98655 D10 0.85736 0.00002 0.00589 0.00102 0.00690 0.86426 D11 -1.63598 0.00003 0.00483 0.00253 0.00736 -1.62862 D12 0.41498 0.00002 0.00490 0.00260 0.00750 0.42248 D13 2.52911 0.00000 0.00608 0.00201 0.00810 2.53721 D14 1.76379 0.00001 -0.00219 0.00205 -0.00014 1.76366 D15 -2.46844 0.00001 -0.00211 0.00212 0.00001 -2.46843 D16 -0.35430 -0.00002 -0.00093 0.00153 0.00060 -0.35370 D17 0.00087 -0.00005 -0.00002 0.00035 0.00034 0.00121 D18 -1.94983 -0.00001 0.00215 -0.00005 0.00211 -1.94772 D19 2.12285 -0.00003 0.00317 -0.00010 0.00310 2.12595 D20 -2.97901 -0.00003 -0.00064 -0.00022 -0.00086 -2.97987 D21 1.35347 0.00001 0.00153 -0.00063 0.00091 1.35438 D22 -0.85703 -0.00001 0.00255 -0.00067 0.00190 -0.85514 D23 1.65600 -0.00006 -0.01398 -0.00805 -0.02201 1.63399 D24 -0.39486 -0.00005 -0.01408 -0.00793 -0.02201 -0.41688 D25 -2.51162 0.00002 -0.01390 -0.00656 -0.02046 -2.53208 D26 -1.74428 -0.00008 -0.01324 -0.00722 -0.02044 -1.76472 D27 2.48805 -0.00008 -0.01334 -0.00710 -0.02045 2.46759 D28 0.37129 -0.00001 -0.01317 -0.00573 -0.01889 0.35240 D29 -0.00076 0.00004 0.00002 -0.00031 -0.00030 -0.00106 D30 1.98891 0.00000 -0.00192 -0.00103 -0.00294 1.98597 D31 -1.97612 0.00002 -0.00311 -0.00002 -0.00310 -1.97923 D32 -1.98857 0.00002 -0.00161 -0.00006 -0.00169 -1.99026 D33 0.00110 -0.00002 -0.00354 -0.00079 -0.00433 -0.00323 D34 2.31925 0.00000 -0.00474 0.00023 -0.00450 2.31476 D35 1.97552 0.00004 -0.00230 -0.00008 -0.00240 1.97312 D36 -2.31798 -0.00001 -0.00423 -0.00081 -0.00504 -2.32303 D37 0.00016 0.00002 -0.00542 0.00020 -0.00521 -0.00504 D38 -0.29165 -0.00002 -0.00762 -0.00363 -0.01125 -0.30289 D39 -2.42143 -0.00003 -0.00837 -0.00360 -0.01196 -2.43339 D40 1.83349 -0.00003 -0.00806 -0.00385 -0.01191 1.82158 D41 1.94767 -0.00001 -0.00675 -0.00395 -0.01070 1.93697 D42 -0.18211 -0.00001 -0.00750 -0.00392 -0.01141 -0.19353 D43 -2.21038 -0.00002 -0.00719 -0.00417 -0.01136 -2.22174 D44 -2.00941 0.00000 -0.00586 -0.00368 -0.00953 -2.01894 D45 2.14400 0.00000 -0.00660 -0.00365 -0.01025 2.13375 D46 0.11573 -0.00001 -0.00629 -0.00390 -0.01019 0.10553 D47 0.27531 0.00001 0.00989 0.00646 0.01635 0.29166 D48 -1.85048 0.00003 0.00893 0.00801 0.01695 -1.83353 D49 2.40411 0.00003 0.00881 0.00827 0.01707 2.42118 D50 1.99183 0.00003 0.01288 0.00608 0.01896 2.01078 D51 -0.13396 0.00005 0.01192 0.00763 0.01956 -0.11440 D52 -2.16256 0.00005 0.01180 0.00788 0.01968 -2.14288 D53 -1.96572 0.00002 0.01131 0.00705 0.01837 -1.94735 D54 2.19168 0.00004 0.01035 0.00861 0.01897 2.21065 D55 0.16308 0.00004 0.01023 0.00886 0.01909 0.18217 D56 -2.74327 0.00001 -0.00199 -0.00099 -0.00298 -2.74625 D57 1.50662 0.00001 -0.00207 -0.00075 -0.00282 1.50380 D58 -0.61101 0.00002 -0.00162 -0.00126 -0.00288 -0.61388 D59 1.41131 0.00000 -0.00070 -0.00131 -0.00201 1.40930 D60 -0.62199 0.00000 -0.00078 -0.00107 -0.00185 -0.62383 D61 -2.73961 0.00000 -0.00033 -0.00158 -0.00191 -2.74152 D62 -0.62862 0.00000 -0.00078 -0.00144 -0.00222 -0.63085 D63 -2.66192 0.00000 -0.00086 -0.00120 -0.00206 -2.66398 D64 1.50364 0.00000 -0.00041 -0.00171 -0.00212 1.50152 D65 -3.00339 0.00000 -0.00054 -0.00135 -0.00190 -3.00529 D66 -0.97924 0.00000 -0.00081 -0.00140 -0.00221 -0.98144 D67 1.14140 0.00000 -0.00082 -0.00127 -0.00210 1.13930 D68 -0.87247 0.00000 -0.00013 -0.00162 -0.00174 -0.87421 D69 1.15169 0.00000 -0.00040 -0.00166 -0.00205 1.14964 D70 -3.01086 0.00000 -0.00041 -0.00154 -0.00195 -3.01281 D71 1.16172 0.00000 -0.00012 -0.00174 -0.00186 1.15986 D72 -3.09731 0.00000 -0.00039 -0.00178 -0.00217 -3.09948 D73 -0.97667 0.00000 -0.00041 -0.00166 -0.00206 -0.97874 D74 -0.61063 0.00002 0.00564 0.00394 0.00959 -0.60104 D75 1.51837 0.00001 0.00627 0.00403 0.01031 1.52867 D76 -2.74312 0.00001 0.00619 0.00386 0.01005 -2.73307 D77 -2.75127 0.00001 0.00530 0.00397 0.00926 -2.74200 D78 -0.62227 0.00001 0.00593 0.00406 0.00998 -0.61229 D79 1.39943 0.00001 0.00584 0.00388 0.00972 1.40915 D80 1.50845 0.00002 0.00558 0.00418 0.00976 1.51822 D81 -2.64573 0.00001 0.00621 0.00427 0.01048 -2.63525 D82 -0.62404 0.00001 0.00613 0.00410 0.01022 -0.61381 D83 2.72642 -0.00003 0.01026 0.00598 0.01625 2.74267 D84 -1.52425 -0.00001 0.01022 0.00648 0.01672 -1.50754 D85 0.59407 -0.00002 0.01080 0.00585 0.01665 0.61072 D86 -1.43052 0.00002 0.01048 0.00729 0.01777 -1.41275 D87 0.60199 0.00004 0.01045 0.00779 0.01823 0.62022 D88 2.72031 0.00003 0.01102 0.00715 0.01817 2.73848 D89 0.60913 0.00002 0.01057 0.00719 0.01777 0.62690 D90 2.64164 0.00003 0.01054 0.00769 0.01824 2.65988 D91 -1.52322 0.00002 0.01111 0.00705 0.01817 -1.50505 D92 0.98149 0.00000 0.00032 -0.00041 -0.00006 0.98143 D93 3.00609 -0.00001 0.00009 -0.00086 -0.00075 3.00534 D94 -1.13900 -0.00002 0.00019 -0.00064 -0.00041 -1.13941 D95 -1.14954 0.00001 0.00085 -0.00060 0.00025 -1.14930 D96 0.87505 0.00000 0.00062 -0.00106 -0.00043 0.87462 D97 3.01315 -0.00001 0.00072 -0.00084 -0.00010 3.01305 D98 3.10008 0.00001 0.00061 -0.00081 -0.00020 3.09988 D99 -1.15851 -0.00001 0.00038 -0.00126 -0.00088 -1.15939 D100 0.97959 -0.00001 0.00048 -0.00104 -0.00055 0.97904 D101 0.62574 0.00003 -0.01104 -0.00572 -0.01676 0.60898 D102 2.75891 0.00000 -0.01025 -0.00725 -0.01750 2.74141 D103 -1.50232 0.00000 -0.01000 -0.00738 -0.01737 -1.51969 D104 -1.49330 0.00002 -0.01097 -0.00587 -0.01682 -1.51012 D105 0.63988 -0.00002 -0.01017 -0.00739 -0.01756 0.62231 D106 2.66183 -0.00001 -0.00993 -0.00752 -0.01743 2.64440 D107 2.76614 0.00002 -0.01090 -0.00565 -0.01655 2.74960 D108 -1.38387 -0.00002 -0.01011 -0.00717 -0.01729 -1.40116 D109 0.63808 -0.00001 -0.00986 -0.00730 -0.01716 0.62093 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.066278 0.001800 NO RMS Displacement 0.014140 0.001200 NO Predicted change in Energy=-8.113874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564592 0.778294 0.625037 2 6 0 0.769361 0.625409 0.575811 3 6 0 -0.845042 -0.707217 0.901713 4 1 0 -1.242742 -0.906461 1.911181 5 6 0 0.726172 -0.886952 0.845617 6 1 0 1.137223 -1.175673 1.827807 7 6 0 -1.620655 1.757051 0.318819 8 1 0 -1.870769 2.369110 1.208031 9 1 0 -1.277167 2.470497 -0.456907 10 6 0 -2.868659 0.985951 -0.169314 11 1 0 -3.507104 1.653399 -0.774353 12 1 0 -3.475576 0.677668 0.702790 13 6 0 -2.484495 -0.258135 -0.990823 14 1 0 -3.391521 -0.702617 -1.438629 15 1 0 -1.841196 0.054911 -1.836631 16 6 0 -1.743030 -1.329249 -0.163482 17 1 0 -2.475551 -2.004274 0.315499 18 1 0 -1.139877 -1.966213 -0.844866 19 6 0 1.992473 1.342269 0.179299 20 1 0 2.441758 1.876338 1.040328 21 1 0 1.760277 2.119875 -0.575555 22 6 0 2.994076 0.313397 -0.393797 23 1 0 3.715694 0.824022 -1.055643 24 1 0 3.583515 -0.126309 0.432796 25 6 0 2.279554 -0.809954 -1.166719 26 1 0 1.658251 -0.357476 -1.964558 27 1 0 3.027155 -1.443701 -1.677006 28 6 0 1.385249 -1.691783 -0.270251 29 1 0 0.608994 -2.182373 -0.895074 30 1 0 1.986601 -2.509819 0.167072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343587 0.000000 3 C 1.536862 2.118585 0.000000 4 H 2.225411 2.859789 1.103127 0.000000 5 C 2.118436 1.536846 1.582455 2.238845 0.000000 6 H 2.856714 2.224120 2.237516 2.396593 1.103186 7 C 1.472074 2.656847 2.648387 3.126136 3.574334 8 H 2.139316 3.226528 3.257258 3.408549 4.180596 9 H 2.131177 2.942641 3.482879 4.124666 4.120971 10 C 2.445984 3.731004 2.847620 3.248583 4.178595 11 H 3.373793 4.600855 3.932973 4.346529 5.195990 12 H 2.913761 4.247157 2.979460 2.992528 4.485880 13 C 2.714999 3.717872 2.543850 3.222407 3.751840 14 H 3.800440 4.809840 3.458580 3.984976 4.712446 15 H 2.865800 3.600049 3.011924 3.915160 3.830527 16 C 2.540121 3.267927 1.525760 2.175607 2.703860 17 H 3.389729 4.184787 2.164385 2.295912 3.432267 18 H 3.166053 3.518525 2.173140 2.954565 2.739466 19 C 2.656187 1.472112 3.574041 4.303814 2.648948 20 H 3.227430 2.139512 4.182945 4.698712 3.258362 21 H 2.940455 2.130959 4.118550 4.935654 3.482831 22 C 3.730720 2.446804 4.178377 4.975098 2.849628 23 H 4.598654 3.373717 5.193867 6.031807 3.934396 24 H 4.249947 2.916332 4.491042 5.107544 2.985534 25 C 3.717807 2.716130 3.748609 4.678605 2.543309 26 H 3.596805 2.865251 3.821558 4.872216 3.007690 27 H 4.810126 3.801847 4.710214 5.603190 3.459498 28 C 3.271805 2.542542 2.705009 3.504528 1.525549 29 H 3.528965 3.173777 2.742034 3.596102 2.172982 30 H 4.186885 3.387978 3.436172 4.005163 2.163979 6 7 8 9 10 6 H 0.000000 7 C 4.299279 0.000000 8 H 4.690162 1.108094 0.000000 9 H 4.933939 1.108486 1.770497 0.000000 10 C 4.970734 1.546086 2.192257 2.195320 0.000000 11 H 6.028653 2.182765 2.668273 2.396047 1.104161 12 H 5.096906 2.180191 2.385719 3.064659 1.106324 13 C 4.680106 2.553890 3.480523 3.031195 1.539549 14 H 5.603830 3.503506 4.330474 3.937375 2.176191 15 H 4.879899 2.755337 3.824442 2.838455 2.168516 16 C 3.504950 3.126153 3.946546 3.839427 2.574340 17 H 4.003222 3.857255 4.504316 4.696414 3.054672 18 H 3.599072 3.930395 4.852176 4.455756 3.487167 19 C 3.128747 3.639533 4.127629 3.516845 4.886624 20 H 3.411261 4.127711 4.343827 4.052794 5.518745 21 H 4.126133 3.515998 4.053121 3.059915 4.783081 22 C 3.255880 4.887504 5.518924 4.785455 5.905453 23 H 4.354489 5.588945 6.222546 5.291316 6.645713 24 H 3.005256 5.535649 6.047918 5.582221 6.574968 25 C 3.225811 4.899792 5.742043 4.890343 5.542940 26 H 3.914453 4.520648 5.472985 4.345932 5.051792 27 H 3.990914 5.985839 6.844752 5.944475 6.552631 28 C 2.174795 4.612691 5.410899 4.944480 5.027542 29 H 2.950687 4.686569 5.593592 5.039722 4.760155 30 H 2.293345 5.589410 6.306096 5.987076 5.992255 11 12 13 14 15 11 H 0.000000 12 H 1.770592 0.000000 13 C 2.178658 2.174004 0.000000 14 H 2.450598 2.549103 1.104893 0.000000 15 H 2.541427 3.083453 1.107800 1.770808 0.000000 16 C 3.518709 2.789240 1.543227 2.176279 2.173698 17 H 3.953536 2.888400 2.180724 2.368603 3.045375 18 H 4.325544 3.852380 2.178722 2.649364 2.358047 19 C 5.590313 5.533109 4.896296 5.982193 4.518659 20 H 6.223482 6.046948 5.740167 6.842761 5.471579 21 H 5.291732 5.579273 4.883182 5.937371 4.338778 22 C 6.648742 6.572031 5.540562 6.549794 5.052567 23 H 7.275700 7.404584 6.294252 7.279409 5.663965 24 H 7.409551 7.109855 6.234165 7.244686 5.883079 25 C 6.301386 6.231340 4.799125 5.678604 4.263490 26 H 5.669312 5.877282 4.256803 5.088803 3.525983 27 H 7.287205 7.242179 5.679322 6.465712 5.096289 28 C 5.948066 5.494427 4.189211 5.016083 3.989289 29 H 5.627609 5.236097 3.644384 4.299913 3.448971 30 H 6.956972 6.346845 5.138239 5.896478 5.024410 16 17 18 19 20 16 C 0.000000 17 H 1.105291 0.000000 18 H 1.110766 1.769723 0.000000 19 C 4.605267 5.584007 4.669752 0.000000 20 H 5.407161 6.305906 5.580974 1.108358 0.000000 21 H 4.933499 5.978696 5.017922 1.108327 1.770537 22 C 5.019114 5.982601 4.742326 1.546036 2.191930 23 H 5.935503 6.943399 5.604142 2.182465 2.668966 24 H 5.493149 6.344508 5.227628 2.179999 2.383967 25 C 4.178197 5.121951 3.623953 2.554652 3.480450 26 H 3.969499 4.999891 3.416323 2.756258 3.825330 27 H 5.005849 5.879123 4.281313 3.504007 4.330041 28 C 3.151025 3.917464 2.604181 3.126706 3.945291 29 H 2.606734 3.318377 1.762895 3.935910 4.855712 30 H 3.925959 4.493151 3.330825 3.852112 4.495345 21 22 23 24 25 21 H 0.000000 22 C 2.195144 0.000000 23 H 2.394446 1.104314 0.000000 24 H 3.063708 1.106361 1.770890 0.000000 25 C 3.033648 1.539438 2.178237 2.173967 0.000000 26 H 2.842007 2.168361 2.540696 3.083404 1.107835 27 H 3.939194 2.176031 2.450050 2.548788 1.104960 28 C 3.842212 2.573779 3.518109 2.788792 1.543068 29 H 4.465073 3.488375 4.326173 3.852065 2.179012 30 H 4.694335 3.049612 3.949594 2.881296 2.180450 26 27 28 29 30 26 H 0.000000 27 H 1.771008 0.000000 28 C 2.173840 2.176318 0.000000 29 H 2.361140 2.646612 1.110699 0.000000 30 H 3.047005 2.370651 1.105468 1.770078 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.672853 0.815899 0.485585 2 6 0 0.670733 0.817553 0.486048 3 6 0 -0.790815 -0.618372 1.024935 4 1 0 -1.200253 -0.679037 2.047465 5 6 0 0.791637 -0.615750 1.027271 6 1 0 1.196325 -0.671811 2.052016 7 6 0 -1.822279 1.589984 -0.011018 8 1 0 -2.173981 2.317516 0.747187 9 1 0 -1.534447 2.188243 -0.898700 10 6 0 -2.954365 0.599841 -0.369319 11 1 0 -3.642339 1.066262 -1.096172 12 1 0 -3.553848 0.382952 0.534856 13 6 0 -2.399476 -0.716561 -0.943248 14 1 0 -3.232119 -1.339706 -1.316323 15 1 0 -1.765403 -0.485936 -1.821875 16 6 0 -1.571114 -1.524803 0.077591 17 1 0 -2.238508 -2.185502 0.660454 18 1 0 -0.873827 -2.196996 -0.466237 19 6 0 1.817250 1.592691 -0.015722 20 1 0 2.169836 2.322781 0.739995 21 1 0 1.525464 2.188391 -0.903637 22 6 0 2.951083 0.605044 -0.375168 23 1 0 3.633350 1.071040 -1.107882 24 1 0 3.555992 0.394953 0.527041 25 6 0 2.399649 -0.716338 -0.940622 26 1 0 1.760571 -0.492423 -1.817401 27 1 0 3.233593 -1.337323 -1.314589 28 6 0 1.579894 -1.523269 0.087931 29 1 0 0.888948 -2.207599 -0.448669 30 1 0 2.254590 -2.171322 0.676889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335738 0.7198529 0.6082836 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4012053154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000491 0.000299 -0.000625 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.108392639641E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0002 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 0.000059831 0.000061283 0.000229514 2 6 -0.000035045 -0.000018522 -0.000188088 3 6 -0.000039302 -0.000073652 -0.000175968 4 1 0.000012261 0.000056595 -0.000049240 5 6 0.000003272 -0.000072205 0.000161699 6 1 0.000064815 0.000016652 0.000031194 7 6 -0.000038076 -0.000053864 -0.000001998 8 1 0.000009885 0.000042952 0.000000374 9 1 -0.000003411 -0.000010554 -0.000050884 10 6 0.000056951 -0.000000848 -0.000051271 11 1 -0.000000110 0.000014681 -0.000023735 12 1 -0.000006257 -0.000010205 0.000012330 13 6 0.000012658 0.000020379 0.000052269 14 1 -0.000036787 0.000001898 0.000004141 15 1 0.000000864 0.000007730 -0.000011053 16 6 -0.000066541 -0.000032245 0.000099004 17 1 0.000025940 -0.000006214 0.000000337 18 1 0.000045416 -0.000033114 -0.000044325 19 6 0.000103920 -0.000052003 0.000276754 20 1 -0.000061239 0.000010503 -0.000077342 21 1 -0.000029709 0.000037045 -0.000101248 22 6 0.000039621 0.000054005 -0.000043867 23 1 0.000003902 -0.000008378 0.000032674 24 1 -0.000001186 -0.000014937 -0.000011830 25 6 -0.000051005 0.000042620 0.000007726 26 1 -0.000012224 -0.000024273 -0.000003455 27 1 0.000001869 -0.000003585 0.000004706 28 6 0.000057603 0.000035955 0.000057262 29 1 -0.000043668 0.000001890 -0.000081042 30 1 -0.000074248 0.000010408 -0.000054639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276754 RMS 0.000064121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101172 RMS 0.000025752 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.62D-06 DEPred=-8.11D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.5073D-01 Trust test= 1.19D+00 RLast= 1.17D-01 DXMaxT set to 3.51D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00079 0.00379 0.00487 0.00515 0.00935 Eigenvalues --- 0.01210 0.01549 0.02143 0.02365 0.02536 Eigenvalues --- 0.02620 0.02844 0.03269 0.03810 0.03899 Eigenvalues --- 0.04180 0.04313 0.04688 0.04723 0.04856 Eigenvalues --- 0.04899 0.05116 0.05281 0.05437 0.05614 Eigenvalues --- 0.05916 0.05976 0.07011 0.07114 0.07284 Eigenvalues --- 0.07807 0.08129 0.08143 0.08233 0.08252 Eigenvalues --- 0.08378 0.08395 0.08708 0.08934 0.08958 Eigenvalues --- 0.09055 0.09355 0.10931 0.11854 0.12190 Eigenvalues --- 0.12251 0.13002 0.18344 0.18641 0.18983 Eigenvalues --- 0.20929 0.21755 0.23806 0.24730 0.25682 Eigenvalues --- 0.27147 0.27210 0.27373 0.27490 0.28131 Eigenvalues --- 0.28622 0.29342 0.29435 0.32509 0.32561 Eigenvalues --- 0.32746 0.32792 0.32812 0.32830 0.32835 Eigenvalues --- 0.32962 0.32991 0.33009 0.33105 0.33132 Eigenvalues --- 0.33143 0.33192 0.33217 0.33281 0.33395 Eigenvalues --- 0.33756 0.34348 0.35487 0.50053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.46934884D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49729 -0.90381 0.29558 0.11094 Iteration 1 RMS(Cart)= 0.00577802 RMS(Int)= 0.00001566 Iteration 2 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53901 -0.00003 -0.00009 -0.00003 -0.00012 2.53889 R2 2.90425 0.00003 0.00016 0.00000 0.00016 2.90441 R3 2.78182 0.00001 -0.00019 0.00027 0.00008 2.78190 R4 2.90422 0.00000 0.00010 -0.00004 0.00006 2.90428 R5 2.78189 -0.00001 0.00022 -0.00033 -0.00011 2.78178 R6 2.08461 -0.00006 -0.00019 -0.00007 -0.00026 2.08434 R7 2.99041 -0.00001 -0.00005 -0.00001 -0.00006 2.99034 R8 2.88327 -0.00003 0.00014 -0.00021 -0.00007 2.88320 R9 2.08472 0.00005 0.00042 -0.00012 0.00031 2.08502 R10 2.88287 -0.00002 -0.00022 0.00003 -0.00019 2.88268 R11 2.09399 0.00002 0.00008 0.00001 0.00009 2.09408 R12 2.09473 0.00003 -0.00013 0.00019 0.00005 2.09479 R13 2.92168 -0.00002 -0.00003 -0.00001 -0.00004 2.92164 R14 2.08656 0.00002 -0.00007 0.00013 0.00007 2.08663 R15 2.09065 0.00002 0.00000 0.00005 0.00005 2.09070 R16 2.90933 -0.00003 -0.00002 -0.00012 -0.00014 2.90919 R17 2.08795 0.00003 -0.00003 0.00012 0.00009 2.08803 R18 2.09344 0.00001 -0.00001 0.00004 0.00004 2.09347 R19 2.91628 0.00002 -0.00013 0.00034 0.00021 2.91649 R20 2.08870 -0.00001 -0.00004 -0.00002 -0.00006 2.08863 R21 2.09904 0.00007 0.00002 0.00020 0.00022 2.09926 R22 2.09449 -0.00008 0.00009 -0.00038 -0.00030 2.09420 R23 2.09443 0.00010 0.00011 0.00024 0.00035 2.09478 R24 2.92158 -0.00001 -0.00004 -0.00025 -0.00028 2.92130 R25 2.08685 -0.00002 0.00009 -0.00017 -0.00007 2.08678 R26 2.09072 0.00000 0.00003 -0.00004 -0.00001 2.09071 R27 2.90912 0.00003 0.00005 -0.00001 0.00004 2.90916 R28 2.09351 0.00000 0.00003 -0.00007 -0.00004 2.09347 R29 2.08807 0.00000 0.00004 -0.00004 0.00000 2.08808 R30 2.91598 0.00001 0.00035 -0.00032 0.00002 2.91600 R31 2.09892 0.00008 -0.00007 0.00033 0.00026 2.09918 R32 2.08903 -0.00007 0.00012 -0.00036 -0.00024 2.08879 A1 1.64866 0.00003 0.00000 -0.00007 -0.00007 1.64859 A2 2.46592 -0.00003 0.00051 -0.00012 0.00038 2.46631 A3 2.15221 -0.00001 -0.00029 0.00004 -0.00024 2.15196 A4 1.64852 -0.00002 0.00000 0.00008 0.00008 1.64860 A5 2.46443 -0.00002 0.00026 0.00012 0.00039 2.46482 A6 2.15297 0.00004 -0.00028 -0.00009 -0.00037 2.15260 A7 1.98790 -0.00001 0.00012 -0.00048 -0.00036 1.98754 A8 1.49293 -0.00003 -0.00003 0.00005 0.00002 1.49296 A9 1.95604 0.00004 -0.00008 0.00040 0.00032 1.95635 A10 1.94968 0.00001 0.00045 -0.00012 0.00032 1.95000 A11 1.93162 -0.00003 -0.00001 -0.00015 -0.00016 1.93146 A12 2.10984 0.00002 -0.00044 0.00031 -0.00013 2.10971 A13 1.49307 0.00003 0.00002 -0.00006 -0.00003 1.49304 A14 1.98600 0.00000 -0.00062 0.00015 -0.00047 1.98553 A15 1.95909 -0.00005 0.00014 -0.00044 -0.00031 1.95878 A16 1.94778 0.00003 -0.00007 0.00051 0.00044 1.94822 A17 2.11158 -0.00007 0.00022 -0.00046 -0.00023 2.11135 A18 1.93070 0.00006 0.00018 0.00021 0.00040 1.93109 A19 1.94148 0.00002 -0.00008 0.00015 0.00007 1.94155 A20 1.92965 0.00000 0.00002 -0.00005 -0.00003 1.92962 A21 1.88931 -0.00001 0.00003 0.00018 0.00022 1.88953 A22 1.85044 0.00000 0.00004 -0.00008 -0.00004 1.85039 A23 1.92478 0.00001 0.00007 -0.00001 0.00006 1.92484 A24 1.92857 -0.00002 -0.00008 -0.00021 -0.00029 1.92828 A25 1.91586 -0.00001 -0.00010 0.00000 -0.00009 1.91577 A26 1.91019 -0.00001 -0.00007 0.00004 -0.00003 1.91016 A27 1.94989 0.00003 0.00028 0.00003 0.00031 1.95020 A28 1.85792 0.00001 -0.00004 0.00008 0.00004 1.85796 A29 1.91810 -0.00001 -0.00012 -0.00007 -0.00019 1.91791 A30 1.90959 -0.00001 0.00003 -0.00008 -0.00005 1.90954 A31 1.91400 -0.00002 -0.00007 -0.00028 -0.00035 1.91364 A32 1.90071 -0.00002 0.00000 -0.00022 -0.00022 1.90049 A33 1.97653 0.00003 0.00033 0.00031 0.00064 1.97717 A34 1.85557 0.00001 -0.00003 -0.00002 -0.00005 1.85552 A35 1.90974 0.00000 -0.00014 0.00011 -0.00003 1.90971 A36 1.90334 -0.00001 -0.00011 0.00008 -0.00003 1.90331 A37 1.95422 -0.00004 0.00007 0.00005 0.00012 1.95434 A38 1.91399 -0.00001 0.00013 -0.00017 -0.00004 1.91395 A39 1.92034 0.00002 -0.00001 -0.00021 -0.00022 1.92012 A40 1.91536 0.00003 0.00009 0.00027 0.00036 1.91572 A41 1.90714 0.00000 -0.00026 0.00009 -0.00017 1.90697 A42 1.84990 -0.00001 -0.00002 -0.00004 -0.00006 1.84984 A43 1.94142 0.00000 0.00045 -0.00001 0.00044 1.94186 A44 1.92947 -0.00001 -0.00035 -0.00011 -0.00046 1.92901 A45 1.89025 0.00000 -0.00017 -0.00014 -0.00031 1.88994 A46 1.85037 0.00000 -0.00004 0.00006 0.00002 1.85039 A47 1.92413 0.00005 0.00062 0.00016 0.00078 1.92491 A48 1.92855 -0.00004 -0.00051 0.00004 -0.00047 1.92808 A49 1.91536 0.00001 0.00020 -0.00001 0.00020 1.91556 A50 1.90996 0.00003 0.00016 0.00004 0.00020 1.91016 A51 1.95092 -0.00006 -0.00059 -0.00012 -0.00071 1.95022 A52 1.85814 -0.00002 0.00007 -0.00009 -0.00001 1.85812 A53 1.91750 0.00003 0.00014 0.00015 0.00030 1.91780 A54 1.90963 0.00000 0.00004 0.00002 0.00006 1.90969 A55 1.90059 0.00001 -0.00012 0.00015 0.00003 1.90062 A56 1.91385 -0.00001 -0.00013 0.00008 -0.00005 1.91380 A57 1.97613 0.00004 0.00029 0.00025 0.00053 1.97666 A58 1.85575 0.00001 -0.00008 0.00000 -0.00008 1.85567 A59 1.90369 -0.00002 0.00001 -0.00030 -0.00029 1.90339 A60 1.90991 -0.00002 0.00001 -0.00019 -0.00018 1.90973 A61 1.95394 -0.00001 -0.00018 0.00025 0.00007 1.95401 A62 1.92044 0.00001 -0.00032 0.00035 0.00003 1.92047 A63 1.91351 0.00002 0.00037 -0.00003 0.00034 1.91386 A64 1.90779 -0.00002 -0.00027 -0.00028 -0.00054 1.90724 A65 1.91500 0.00001 0.00047 -0.00019 0.00028 1.91528 A66 1.85030 -0.00001 -0.00007 -0.00013 -0.00020 1.85010 D1 -0.00125 -0.00002 0.00075 -0.00007 0.00068 -0.00057 D2 2.92565 -0.00001 0.00060 0.00063 0.00123 2.92688 D3 -2.93338 0.00002 -0.00060 0.00086 0.00027 -2.93311 D4 -0.00648 0.00004 -0.00075 0.00157 0.00082 -0.00566 D5 1.95234 0.00002 -0.00023 -0.00009 -0.00033 1.95201 D6 0.00121 0.00002 -0.00072 0.00007 -0.00066 0.00056 D7 -2.12108 0.00000 -0.00022 -0.00035 -0.00057 -2.12165 D8 -1.34551 -0.00002 0.00089 -0.00081 0.00008 -1.34543 D9 2.98655 -0.00002 0.00040 -0.00065 -0.00025 2.98630 D10 0.86426 -0.00003 0.00090 -0.00107 -0.00017 0.86409 D11 -1.62862 0.00000 0.00239 0.00114 0.00353 -1.62509 D12 0.42248 0.00001 0.00240 0.00110 0.00350 0.42598 D13 2.53721 -0.00003 0.00234 0.00093 0.00327 2.54048 D14 1.76366 0.00005 0.00073 0.00227 0.00300 1.76665 D15 -2.46843 0.00006 0.00074 0.00224 0.00297 -2.46546 D16 -0.35370 0.00003 0.00067 0.00207 0.00274 -0.35096 D17 0.00121 0.00002 -0.00072 0.00007 -0.00066 0.00056 D18 -1.94772 -0.00002 -0.00060 -0.00048 -0.00108 -1.94880 D19 2.12595 -0.00006 -0.00045 -0.00052 -0.00097 2.12498 D20 -2.97987 0.00002 -0.00070 -0.00049 -0.00119 -2.98106 D21 1.35438 -0.00002 -0.00057 -0.00103 -0.00161 1.35277 D22 -0.85514 -0.00006 -0.00042 -0.00108 -0.00150 -0.85664 D23 1.63399 -0.00003 -0.00527 -0.00321 -0.00848 1.62551 D24 -0.41688 -0.00002 -0.00528 -0.00322 -0.00849 -0.42537 D25 -2.53208 0.00003 -0.00432 -0.00311 -0.00744 -2.53951 D26 -1.76472 -0.00002 -0.00540 -0.00235 -0.00774 -1.77247 D27 2.46759 -0.00001 -0.00541 -0.00235 -0.00776 2.45984 D28 0.35240 0.00004 -0.00445 -0.00225 -0.00670 0.34570 D29 -0.00106 -0.00002 0.00063 -0.00006 0.00057 -0.00049 D30 1.98597 -0.00001 -0.00003 0.00013 0.00010 1.98607 D31 -1.97923 0.00003 0.00042 0.00057 0.00100 -1.97823 D32 -1.99026 0.00001 0.00048 0.00045 0.00093 -1.98933 D33 -0.00323 0.00002 -0.00019 0.00064 0.00045 -0.00278 D34 2.31476 0.00006 0.00026 0.00108 0.00135 2.31611 D35 1.97312 0.00002 0.00044 0.00049 0.00094 1.97406 D36 -2.32303 0.00003 -0.00022 0.00068 0.00046 -2.32257 D37 -0.00504 0.00007 0.00023 0.00113 0.00136 -0.00368 D38 -0.30289 0.00001 -0.00244 -0.00094 -0.00338 -0.30627 D39 -2.43339 0.00000 -0.00269 -0.00120 -0.00389 -2.43728 D40 1.82158 0.00000 -0.00273 -0.00094 -0.00367 1.81791 D41 1.93697 0.00000 -0.00236 -0.00138 -0.00374 1.93323 D42 -0.19353 -0.00001 -0.00261 -0.00164 -0.00425 -0.19778 D43 -2.22174 -0.00001 -0.00265 -0.00138 -0.00403 -2.22577 D44 -2.01894 0.00001 -0.00213 -0.00142 -0.00355 -2.02249 D45 2.13375 0.00000 -0.00238 -0.00168 -0.00407 2.12968 D46 0.10553 0.00000 -0.00242 -0.00142 -0.00384 0.10169 D47 0.29166 0.00002 0.00483 0.00397 0.00880 0.30046 D48 -1.83353 0.00004 0.00552 0.00391 0.00942 -1.82410 D49 2.42118 0.00003 0.00557 0.00388 0.00945 2.43062 D50 2.01078 -0.00002 0.00506 0.00338 0.00844 2.01922 D51 -0.11440 0.00001 0.00575 0.00331 0.00906 -0.10534 D52 -2.14288 0.00000 0.00580 0.00329 0.00908 -2.13380 D53 -1.94735 0.00002 0.00541 0.00394 0.00935 -1.93799 D54 2.21065 0.00004 0.00610 0.00388 0.00997 2.22063 D55 0.18217 0.00003 0.00614 0.00385 0.01000 0.19217 D56 -2.74625 0.00002 -0.00059 -0.00112 -0.00171 -2.74796 D57 1.50380 0.00001 -0.00044 -0.00124 -0.00169 1.50211 D58 -0.61388 0.00002 -0.00062 -0.00119 -0.00180 -0.61569 D59 1.40930 -0.00001 -0.00056 -0.00142 -0.00197 1.40733 D60 -0.62383 -0.00001 -0.00041 -0.00154 -0.00195 -0.62579 D61 -2.74152 -0.00001 -0.00058 -0.00148 -0.00207 -2.74359 D62 -0.63085 0.00000 -0.00060 -0.00119 -0.00178 -0.63263 D63 -2.66398 -0.00001 -0.00045 -0.00131 -0.00176 -2.66574 D64 1.50152 0.00000 -0.00062 -0.00126 -0.00188 1.49964 D65 -3.00529 0.00000 -0.00096 -0.00038 -0.00134 -3.00663 D66 -0.98144 -0.00001 -0.00103 -0.00068 -0.00172 -0.98316 D67 1.13930 -0.00001 -0.00096 -0.00053 -0.00149 1.13781 D68 -0.87421 0.00000 -0.00097 -0.00040 -0.00138 -0.87559 D69 1.14964 -0.00001 -0.00105 -0.00071 -0.00175 1.14788 D70 -3.01281 -0.00001 -0.00097 -0.00056 -0.00153 -3.01433 D71 1.15986 0.00000 -0.00107 -0.00039 -0.00146 1.15839 D72 -3.09948 -0.00001 -0.00115 -0.00069 -0.00184 -3.10132 D73 -0.97874 -0.00001 -0.00107 -0.00054 -0.00162 -0.98035 D74 -0.60104 0.00001 0.00257 0.00148 0.00405 -0.59700 D75 1.52867 0.00000 0.00284 0.00149 0.00433 1.53300 D76 -2.73307 0.00001 0.00271 0.00165 0.00436 -2.72871 D77 -2.74200 0.00001 0.00253 0.00155 0.00408 -2.73793 D78 -0.61229 0.00000 0.00280 0.00156 0.00436 -0.60793 D79 1.40915 0.00001 0.00268 0.00172 0.00439 1.41354 D80 1.51822 0.00001 0.00271 0.00146 0.00417 1.52239 D81 -2.63525 0.00000 0.00298 0.00147 0.00445 -2.63080 D82 -0.61381 0.00001 0.00286 0.00163 0.00448 -0.60933 D83 2.74267 -0.00002 0.00441 0.00263 0.00703 2.74970 D84 -1.50754 -0.00001 0.00470 0.00254 0.00725 -1.50029 D85 0.61072 -0.00002 0.00448 0.00252 0.00699 0.61771 D86 -1.41275 0.00001 0.00524 0.00263 0.00787 -1.40489 D87 0.62022 0.00002 0.00554 0.00254 0.00808 0.62830 D88 2.73848 0.00001 0.00531 0.00252 0.00783 2.74631 D89 0.62690 0.00002 0.00526 0.00282 0.00808 0.63499 D90 2.65988 0.00002 0.00556 0.00274 0.00830 2.66818 D91 -1.50505 0.00001 0.00533 0.00271 0.00804 -1.49700 D92 0.98143 -0.00001 -0.00039 0.00029 -0.00010 0.98133 D93 3.00534 -0.00001 -0.00063 0.00042 -0.00021 3.00514 D94 -1.13941 -0.00001 -0.00051 0.00041 -0.00010 -1.13951 D95 -1.14930 0.00000 -0.00035 0.00027 -0.00008 -1.14937 D96 0.87462 0.00000 -0.00059 0.00040 -0.00019 0.87443 D97 3.01305 -0.00001 -0.00047 0.00039 -0.00008 3.01297 D98 3.09988 0.00000 -0.00054 0.00028 -0.00027 3.09961 D99 -1.15939 0.00000 -0.00078 0.00041 -0.00038 -1.15977 D100 0.97904 -0.00001 -0.00067 0.00040 -0.00027 0.97877 D101 0.60898 0.00001 -0.00435 -0.00385 -0.00820 0.60078 D102 2.74141 0.00001 -0.00506 -0.00343 -0.00849 2.73292 D103 -1.51969 -0.00001 -0.00503 -0.00385 -0.00888 -1.52857 D104 -1.51012 -0.00001 -0.00440 -0.00398 -0.00838 -1.51850 D105 0.62231 -0.00001 -0.00511 -0.00356 -0.00867 0.61364 D106 2.64440 -0.00003 -0.00508 -0.00398 -0.00906 2.63533 D107 2.74960 0.00001 -0.00431 -0.00371 -0.00802 2.74158 D108 -1.40116 0.00000 -0.00502 -0.00329 -0.00831 -1.40947 D109 0.62093 -0.00001 -0.00499 -0.00371 -0.00870 0.61223 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.026357 0.001800 NO RMS Displacement 0.005779 0.001200 NO Predicted change in Energy=-1.532474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564475 0.778809 0.622819 2 6 0 0.769398 0.626008 0.572869 3 6 0 -0.844575 -0.706733 0.900166 4 1 0 -1.241275 -0.905320 1.910004 5 6 0 0.726536 -0.886481 0.842185 6 1 0 1.139279 -1.175141 1.823864 7 6 0 -1.621176 1.757192 0.317410 8 1 0 -1.868467 2.371558 1.205879 9 1 0 -1.279762 2.468658 -0.461085 10 6 0 -2.870920 0.985639 -0.165462 11 1 0 -3.511609 1.652665 -0.768658 12 1 0 -3.474571 0.678039 0.709178 13 6 0 -2.490219 -0.259045 -0.987543 14 1 0 -3.399492 -0.704230 -1.430177 15 1 0 -1.851671 0.053745 -1.837062 16 6 0 -1.743722 -1.329444 -0.163600 17 1 0 -2.472878 -2.007440 0.316241 18 1 0 -1.140412 -1.963608 -0.847641 19 6 0 1.992584 1.342772 0.176627 20 1 0 2.437824 1.883120 1.035637 21 1 0 1.761254 2.115225 -0.584030 22 6 0 2.997386 0.312300 -0.387523 23 1 0 3.724941 0.821274 -1.044056 24 1 0 3.579649 -0.127673 0.443991 25 6 0 2.286719 -0.810457 -1.164897 26 1 0 1.672198 -0.357589 -1.967721 27 1 0 3.037059 -1.445809 -1.669138 28 6 0 1.383984 -1.690478 -0.275104 29 1 0 0.606535 -2.172909 -0.905017 30 1 0 1.978253 -2.514662 0.160034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343525 0.000000 3 C 1.536949 2.118545 0.000000 4 H 2.225128 2.859318 1.102987 0.000000 5 C 2.118495 1.536878 1.582422 2.238944 0.000000 6 H 2.857133 2.223947 2.237924 2.397345 1.103348 7 C 1.472116 2.657005 2.648328 3.125644 3.574374 8 H 2.139440 3.225829 3.258480 3.409852 4.181044 9 H 2.131214 2.943378 3.482168 4.123987 4.120764 10 C 2.446193 3.731807 2.847062 3.246387 4.178741 11 H 3.374230 4.602253 3.932531 4.344299 5.196532 12 H 2.913121 4.246476 2.978414 2.989418 4.484943 13 C 2.716413 3.720660 2.544015 3.220763 3.753544 14 H 3.801516 4.812627 3.458050 3.981853 4.713911 15 H 2.869426 3.606280 3.014131 3.915724 3.835302 16 C 2.540436 3.268326 1.525724 2.175356 2.703700 17 H 3.391044 4.184885 2.164296 2.295996 3.430658 18 H 3.164618 3.517291 2.173035 2.955461 2.738833 19 C 2.656255 1.472053 3.573996 4.303063 2.648663 20 H 3.225479 2.139656 4.183280 4.698476 3.261383 21 H 2.941345 2.130719 4.117843 4.935492 3.480657 22 C 3.731659 2.446365 4.178186 4.972673 2.847108 23 H 4.602104 3.374583 5.195698 6.030829 3.932527 24 H 4.245875 2.912414 4.485217 5.098552 2.979028 25 C 3.721694 2.717633 3.752366 4.680893 2.543292 26 H 3.606245 2.870037 3.831556 4.881095 3.011574 27 H 4.813838 3.802803 4.713241 5.604153 3.458050 28 C 3.271107 2.542221 2.704717 3.504734 1.525446 29 H 3.523945 3.169324 2.741182 3.597990 2.173019 30 H 4.186477 3.390512 3.432894 4.002217 2.164047 6 7 8 9 10 6 H 0.000000 7 C 4.299779 0.000000 8 H 4.691217 1.108141 0.000000 9 H 4.934574 1.108513 1.770528 0.000000 10 C 4.970724 1.546066 2.192319 2.195113 0.000000 11 H 6.028965 2.182706 2.667493 2.396161 1.104196 12 H 5.095529 2.180167 2.386271 3.064803 1.106349 13 C 4.681506 2.554085 3.481056 3.030302 1.539477 14 H 5.604551 3.503580 4.330509 3.936955 2.175902 15 H 4.884499 2.756194 3.825183 2.837639 2.168303 16 C 3.505071 3.126294 3.948222 3.837881 2.574916 17 H 4.001666 3.859773 4.509145 4.697149 3.057613 18 H 3.599391 3.928464 4.851873 4.451272 3.486844 19 C 3.127524 3.640168 4.126193 3.518883 4.888583 20 H 3.414745 4.123977 4.337245 4.050120 5.516418 21 H 4.124478 3.518752 4.055164 3.063953 4.786251 22 C 3.248889 4.890374 5.518696 4.790541 5.910983 23 H 4.346986 5.595578 6.225094 5.301017 6.656150 24 H 2.992765 5.533292 6.042234 5.583365 6.574248 25 C 3.222159 4.905273 5.745552 4.895685 5.552124 26 H 3.915165 4.532155 5.482361 4.355650 5.068759 27 H 3.984456 5.992056 6.848518 5.951251 6.563322 28 C 2.175114 4.611777 5.410350 4.942524 5.027707 29 H 2.954006 4.680034 5.588712 5.029845 4.755635 30 H 2.294891 5.588326 6.306044 5.986144 5.989368 11 12 13 14 15 11 H 0.000000 12 H 1.770668 0.000000 13 C 2.178482 2.173923 0.000000 14 H 2.450537 2.548165 1.104940 0.000000 15 H 2.540359 3.083324 1.107819 1.770828 0.000000 16 C 3.519160 2.790622 1.543338 2.176393 2.173784 17 H 3.956302 2.893023 2.181063 2.367899 3.044847 18 H 4.325071 3.853606 2.178780 2.651193 2.356811 19 C 5.593365 5.533106 4.900677 5.987197 4.527121 20 H 6.221280 6.042781 5.741753 6.844624 5.477113 21 H 5.296332 5.581376 4.886206 5.941262 4.344308 22 C 6.656490 6.574401 5.549799 6.560527 5.067679 23 H 7.289356 7.411297 6.308605 7.296150 5.684766 24 H 7.411212 7.105035 6.237776 7.249369 5.893671 25 C 6.312256 6.238609 4.811928 5.693388 4.280762 26 H 5.687769 5.893008 4.277403 5.111864 3.550200 27 H 7.300442 7.250410 5.694188 6.483536 5.116302 28 C 5.948700 5.494019 4.191184 5.018818 3.993932 29 H 5.622519 5.233446 3.641370 4.298961 3.445211 30 H 6.954686 6.342569 5.135365 5.892926 5.025278 16 17 18 19 20 16 C 0.000000 17 H 1.105257 0.000000 18 H 1.110881 1.769748 0.000000 19 C 4.606134 5.584242 4.668719 0.000000 20 H 5.407778 6.306265 5.581023 1.108202 0.000000 21 H 4.932278 5.977853 5.012588 1.108512 1.770576 22 C 5.022308 5.983333 4.744770 1.545887 2.192252 23 H 5.941975 6.947301 5.609439 2.182450 2.666329 24 H 5.491057 6.339001 5.226658 2.180015 2.386859 25 C 4.185260 5.126432 3.629827 2.553938 3.481456 26 H 3.983449 5.012000 3.427047 2.755377 3.824541 27 H 5.013587 5.883585 4.288851 3.503421 4.330896 28 C 3.150449 3.914785 2.602879 3.126509 3.949585 29 H 2.604773 3.316872 1.760376 3.930789 4.855011 30 H 3.919512 4.482660 3.323423 3.857496 4.507591 21 22 23 24 25 21 H 0.000000 22 C 2.194807 0.000000 23 H 2.396247 1.104276 0.000000 24 H 3.064960 1.106356 1.770846 0.000000 25 C 3.028718 1.539461 2.178447 2.174025 0.000000 26 H 2.835020 2.168386 2.540990 3.083438 1.107814 27 H 3.935238 2.176019 2.450219 2.548961 1.104962 28 C 3.836815 2.574262 3.518560 2.789338 1.543081 29 H 4.452472 3.487153 4.325381 3.852561 2.178723 30 H 4.694313 3.054532 3.953381 2.888394 2.180575 26 27 28 29 30 26 H 0.000000 27 H 1.770938 0.000000 28 C 2.173618 2.176200 0.000000 29 H 2.358043 2.649529 1.110836 0.000000 30 H 3.045320 2.368414 1.105341 1.769954 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.672680 0.816367 0.483044 2 6 0 0.670844 0.817638 0.483060 3 6 0 -0.790778 -0.617509 1.023659 4 1 0 -1.199543 -0.676804 2.046389 5 6 0 0.791643 -0.615635 1.024475 6 1 0 1.197794 -0.671182 2.048844 7 6 0 -1.822434 1.590222 -0.013283 8 1 0 -2.171553 2.320623 0.743425 9 1 0 -1.535997 2.185346 -0.903554 10 6 0 -2.956558 0.600497 -0.366168 11 1 0 -3.646511 1.066423 -1.091514 12 1 0 -3.553214 0.385660 0.540394 13 6 0 -2.405215 -0.717389 -0.939917 14 1 0 -3.240274 -1.340516 -1.307721 15 1 0 -1.775450 -0.488784 -1.822186 16 6 0 -1.572225 -1.524704 0.078053 17 1 0 -2.236254 -2.187332 0.662505 18 1 0 -0.875053 -2.195027 -0.468459 19 6 0 1.817730 1.592243 -0.018519 20 1 0 2.165675 2.327857 0.733756 21 1 0 1.527943 2.181657 -0.911499 22 6 0 2.954423 0.604598 -0.368162 23 1 0 3.642843 1.070166 -1.095314 24 1 0 3.551815 0.394518 0.539038 25 6 0 2.406712 -0.716656 -0.937585 26 1 0 1.774747 -0.492672 -1.819459 27 1 0 3.243260 -1.338156 -1.304826 28 6 0 1.578218 -1.523389 0.084119 29 1 0 0.885288 -2.200877 -0.458848 30 1 0 2.246387 -2.178593 0.672367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7362603 0.7189584 0.6072970 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3528096861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 0.000065 0.000099 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.108363025806E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0002 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 -0.000059137 0.000034130 0.000213325 2 6 -0.000039174 -0.000025564 -0.000199723 3 6 -0.000032533 -0.000033953 -0.000245419 4 1 0.000010651 0.000031870 0.000027595 5 6 0.000004298 -0.000029111 0.000279298 6 1 0.000017776 -0.000004993 -0.000051551 7 6 -0.000015274 -0.000055103 0.000000683 8 1 0.000014168 0.000019910 -0.000017476 9 1 0.000013048 -0.000011172 -0.000038283 10 6 0.000049747 0.000002738 0.000006652 11 1 -0.000001096 0.000013386 -0.000010469 12 1 -0.000001291 -0.000004890 0.000009824 13 6 0.000044359 -0.000023536 0.000039084 14 1 -0.000013964 -0.000011330 0.000005448 15 1 0.000006414 -0.000008115 0.000001553 16 6 -0.000067040 0.000020259 0.000052404 17 1 0.000004666 0.000006625 -0.000012424 18 1 0.000017216 -0.000017053 -0.000036202 19 6 0.000064840 0.000033371 0.000163493 20 1 -0.000019690 0.000003543 -0.000036642 21 1 -0.000011075 0.000033608 -0.000047347 22 6 0.000036482 0.000018663 -0.000057088 23 1 0.000004354 -0.000009811 0.000014038 24 1 0.000007727 -0.000010955 -0.000004322 25 6 0.000006505 0.000037175 -0.000024258 26 1 0.000002340 -0.000000874 -0.000012465 27 1 0.000012424 0.000003702 -0.000001880 28 6 0.000033323 0.000003997 0.000035911 29 1 -0.000043458 -0.000004271 -0.000037055 30 1 -0.000046605 -0.000012246 -0.000016700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279298 RMS 0.000059159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085012 RMS 0.000019827 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.96D-06 DEPred=-1.53D-06 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 5.8986D-01 1.5802D-01 Trust test= 1.93D+00 RLast= 5.27D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00061 0.00374 0.00491 0.00530 0.00773 Eigenvalues --- 0.01211 0.01474 0.02145 0.02258 0.02544 Eigenvalues --- 0.02627 0.02844 0.03235 0.03801 0.03871 Eigenvalues --- 0.04176 0.04198 0.04677 0.04718 0.04847 Eigenvalues --- 0.04864 0.05069 0.05237 0.05422 0.05588 Eigenvalues --- 0.05909 0.05977 0.06982 0.07055 0.07285 Eigenvalues --- 0.07840 0.08131 0.08136 0.08236 0.08279 Eigenvalues --- 0.08384 0.08442 0.08846 0.08926 0.08945 Eigenvalues --- 0.09001 0.09350 0.10887 0.11825 0.12191 Eigenvalues --- 0.12193 0.13032 0.18029 0.18664 0.18955 Eigenvalues --- 0.20718 0.21671 0.23797 0.24695 0.25697 Eigenvalues --- 0.27139 0.27229 0.27300 0.27494 0.28469 Eigenvalues --- 0.28855 0.29381 0.29543 0.32383 0.32515 Eigenvalues --- 0.32677 0.32769 0.32809 0.32827 0.32831 Eigenvalues --- 0.32841 0.32985 0.32999 0.33095 0.33117 Eigenvalues --- 0.33134 0.33150 0.33213 0.33227 0.33351 Eigenvalues --- 0.34148 0.34349 0.35926 0.50146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.79623039D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77420 -0.63972 -0.58183 0.44907 -0.00172 Iteration 1 RMS(Cart)= 0.00470969 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53889 0.00001 -0.00008 0.00006 -0.00002 2.53887 R2 2.90441 0.00000 0.00010 -0.00002 0.00008 2.90450 R3 2.78190 -0.00005 -0.00006 -0.00007 -0.00013 2.78177 R4 2.90428 0.00002 0.00018 -0.00007 0.00011 2.90439 R5 2.78178 0.00006 0.00008 0.00006 0.00014 2.78192 R6 2.08434 0.00002 -0.00029 0.00030 0.00001 2.08435 R7 2.99034 0.00001 0.00005 0.00000 0.00004 2.99038 R8 2.88320 -0.00002 -0.00003 -0.00012 -0.00016 2.88305 R9 2.08502 -0.00004 0.00033 -0.00044 -0.00011 2.08491 R10 2.88268 0.00002 -0.00003 0.00006 0.00002 2.88270 R11 2.09408 -0.00001 0.00010 -0.00012 -0.00001 2.09407 R12 2.09479 0.00002 0.00003 0.00013 0.00016 2.09494 R13 2.92164 -0.00004 -0.00012 -0.00012 -0.00024 2.92140 R14 2.08663 0.00001 0.00004 0.00007 0.00011 2.08674 R15 2.09070 0.00001 0.00006 0.00001 0.00006 2.09076 R16 2.90919 0.00000 -0.00013 0.00006 -0.00007 2.90912 R17 2.08803 0.00001 0.00008 0.00002 0.00011 2.08814 R18 2.09347 0.00000 0.00003 -0.00002 0.00001 2.09349 R19 2.91649 -0.00007 0.00001 -0.00029 -0.00027 2.91621 R20 2.08863 -0.00001 -0.00007 -0.00001 -0.00008 2.08855 R21 2.09926 0.00004 0.00026 0.00001 0.00027 2.09953 R22 2.09420 -0.00003 -0.00028 -0.00003 -0.00031 2.09389 R23 2.09478 0.00006 0.00038 0.00002 0.00040 2.09519 R24 2.92130 0.00004 -0.00009 0.00011 0.00002 2.92133 R25 2.08678 -0.00001 -0.00004 -0.00006 -0.00010 2.08668 R26 2.09071 0.00001 -0.00002 0.00004 0.00002 2.09073 R27 2.90916 0.00002 0.00007 0.00000 0.00007 2.90923 R28 2.09347 0.00001 -0.00001 0.00001 0.00000 2.09346 R29 2.08808 0.00001 0.00001 0.00002 0.00003 2.08811 R30 2.91600 0.00009 0.00017 0.00030 0.00047 2.91647 R31 2.09918 0.00005 0.00023 0.00016 0.00039 2.09957 R32 2.08879 -0.00002 -0.00019 -0.00004 -0.00023 2.08856 A1 1.64859 0.00003 -0.00004 0.00004 0.00000 1.64859 A2 2.46631 -0.00005 -0.00001 -0.00025 -0.00026 2.46605 A3 2.15196 0.00001 -0.00010 0.00014 0.00005 2.15201 A4 1.64860 -0.00003 0.00008 -0.00006 0.00001 1.64861 A5 2.46482 0.00000 0.00019 0.00021 0.00039 2.46522 A6 2.15260 0.00003 -0.00018 -0.00002 -0.00019 2.15241 A7 1.98754 -0.00002 -0.00063 -0.00016 -0.00079 1.98674 A8 1.49296 -0.00002 0.00006 -0.00005 0.00001 1.49296 A9 1.95635 0.00003 0.00062 0.00015 0.00077 1.95712 A10 1.95000 -0.00001 0.00012 -0.00030 -0.00017 1.94983 A11 1.93146 -0.00001 -0.00021 0.00009 -0.00012 1.93135 A12 2.10971 0.00003 0.00005 0.00022 0.00028 2.10999 A13 1.49304 0.00002 -0.00009 0.00007 -0.00002 1.49302 A14 1.98553 0.00002 -0.00009 0.00041 0.00032 1.98585 A15 1.95878 -0.00004 -0.00069 -0.00022 -0.00091 1.95787 A16 1.94822 0.00003 0.00080 0.00005 0.00085 1.94907 A17 2.11135 -0.00005 -0.00074 0.00003 -0.00071 2.11064 A18 1.93109 0.00002 0.00058 -0.00022 0.00036 1.93146 A19 1.94155 0.00001 0.00019 0.00005 0.00024 1.94179 A20 1.92962 -0.00001 -0.00020 -0.00014 -0.00034 1.92928 A21 1.88953 -0.00001 0.00022 -0.00006 0.00016 1.88968 A22 1.85039 0.00000 -0.00001 0.00001 0.00000 1.85039 A23 1.92484 0.00001 0.00022 -0.00001 0.00021 1.92506 A24 1.92828 0.00000 -0.00043 0.00015 -0.00028 1.92800 A25 1.91577 -0.00001 -0.00020 0.00004 -0.00016 1.91561 A26 1.91016 -0.00001 -0.00003 0.00001 -0.00002 1.91014 A27 1.95020 0.00001 0.00041 -0.00020 0.00021 1.95041 A28 1.85796 0.00001 0.00006 0.00003 0.00009 1.85805 A29 1.91791 0.00000 -0.00026 0.00011 -0.00015 1.91776 A30 1.90954 0.00000 0.00000 0.00002 0.00002 1.90956 A31 1.91364 0.00000 -0.00031 0.00009 -0.00022 1.91343 A32 1.90049 0.00000 -0.00013 0.00011 -0.00002 1.90047 A33 1.97717 0.00002 0.00048 -0.00003 0.00045 1.97762 A34 1.85552 0.00001 0.00000 0.00006 0.00006 1.85558 A35 1.90971 -0.00001 -0.00004 -0.00013 -0.00017 1.90954 A36 1.90331 -0.00001 -0.00003 -0.00010 -0.00013 1.90318 A37 1.95434 -0.00002 -0.00001 0.00003 0.00002 1.95436 A38 1.91395 0.00001 -0.00004 0.00017 0.00013 1.91408 A39 1.92012 0.00002 -0.00002 -0.00002 -0.00005 1.92007 A40 1.91572 0.00001 0.00019 -0.00001 0.00018 1.91591 A41 1.90697 -0.00001 -0.00009 -0.00018 -0.00028 1.90669 A42 1.84984 0.00000 -0.00003 0.00002 -0.00001 1.84983 A43 1.94186 0.00001 0.00038 0.00008 0.00046 1.94232 A44 1.92901 0.00000 -0.00036 0.00003 -0.00035 1.92867 A45 1.88994 -0.00001 -0.00025 -0.00004 -0.00028 1.88967 A46 1.85039 -0.00001 -0.00003 -0.00003 -0.00006 1.85033 A47 1.92491 0.00002 0.00072 -0.00008 0.00062 1.92553 A48 1.92808 -0.00002 -0.00044 0.00006 -0.00039 1.92768 A49 1.91556 0.00001 0.00028 -0.00002 0.00026 1.91582 A50 1.91016 0.00002 0.00020 -0.00002 0.00018 1.91034 A51 1.95022 -0.00003 -0.00069 0.00021 -0.00047 1.94975 A52 1.85812 -0.00001 -0.00004 -0.00009 -0.00012 1.85800 A53 1.91780 0.00001 0.00034 -0.00010 0.00024 1.91804 A54 1.90969 0.00000 -0.00007 0.00000 -0.00007 1.90962 A55 1.90062 -0.00001 0.00008 -0.00017 -0.00010 1.90052 A56 1.91380 -0.00001 -0.00005 -0.00014 -0.00019 1.91361 A57 1.97666 0.00002 0.00036 0.00024 0.00060 1.97727 A58 1.85567 0.00000 -0.00010 -0.00006 -0.00016 1.85551 A59 1.90339 0.00000 -0.00023 0.00008 -0.00015 1.90325 A60 1.90973 0.00000 -0.00009 0.00004 -0.00006 1.90967 A61 1.95401 0.00000 0.00009 0.00020 0.00030 1.95431 A62 1.92047 -0.00001 -0.00015 -0.00012 -0.00027 1.92020 A63 1.91386 0.00000 0.00045 -0.00021 0.00024 1.91410 A64 1.90724 -0.00001 -0.00066 0.00015 -0.00051 1.90673 A65 1.91528 0.00001 0.00046 0.00006 0.00052 1.91580 A66 1.85010 -0.00001 -0.00021 -0.00010 -0.00032 1.84978 D1 -0.00057 -0.00003 0.00032 0.00019 0.00051 -0.00006 D2 2.92688 -0.00001 0.00082 0.00099 0.00181 2.92869 D3 -2.93311 0.00000 0.00118 0.00061 0.00179 -2.93132 D4 -0.00566 0.00003 0.00168 0.00140 0.00309 -0.00257 D5 1.95201 0.00001 -0.00020 -0.00055 -0.00076 1.95125 D6 0.00056 0.00003 -0.00031 -0.00019 -0.00050 0.00006 D7 -2.12165 0.00001 -0.00049 -0.00043 -0.00092 -2.12257 D8 -1.34543 -0.00003 -0.00084 -0.00092 -0.00176 -1.34719 D9 2.98630 0.00000 -0.00095 -0.00056 -0.00150 2.98480 D10 0.86409 -0.00003 -0.00113 -0.00080 -0.00193 0.86217 D11 -1.62509 0.00000 0.00201 0.00111 0.00313 -1.62197 D12 0.42598 0.00000 0.00199 0.00107 0.00306 0.42904 D13 2.54048 -0.00001 0.00148 0.00113 0.00261 2.54309 D14 1.76665 0.00004 0.00304 0.00163 0.00467 1.77133 D15 -2.46546 0.00004 0.00302 0.00159 0.00461 -2.46085 D16 -0.35096 0.00003 0.00251 0.00165 0.00416 -0.34680 D17 0.00056 0.00003 -0.00031 -0.00019 -0.00050 0.00006 D18 -1.94880 -0.00001 -0.00113 -0.00031 -0.00144 -1.95024 D19 2.12498 -0.00002 -0.00126 -0.00016 -0.00143 2.12355 D20 -2.98106 0.00002 -0.00074 -0.00082 -0.00156 -2.98262 D21 1.35277 -0.00002 -0.00156 -0.00095 -0.00251 1.35027 D22 -0.85664 -0.00003 -0.00169 -0.00080 -0.00249 -0.85913 D23 1.62551 -0.00001 -0.00491 -0.00132 -0.00623 1.61928 D24 -0.42537 -0.00001 -0.00488 -0.00135 -0.00623 -0.43160 D25 -2.53951 0.00001 -0.00395 -0.00141 -0.00536 -2.54487 D26 -1.77247 0.00001 -0.00427 -0.00036 -0.00464 -1.77710 D27 2.45984 0.00001 -0.00424 -0.00039 -0.00463 2.45520 D28 0.34570 0.00003 -0.00331 -0.00044 -0.00376 0.34194 D29 -0.00049 -0.00003 0.00027 0.00016 0.00043 -0.00005 D30 1.98607 0.00000 0.00020 0.00064 0.00084 1.98691 D31 -1.97823 0.00002 0.00126 0.00038 0.00164 -1.97659 D32 -1.98933 0.00000 0.00091 0.00039 0.00131 -1.98803 D33 -0.00278 0.00003 0.00085 0.00086 0.00171 -0.00106 D34 2.31611 0.00004 0.00191 0.00061 0.00252 2.31862 D35 1.97406 0.00000 0.00105 0.00034 0.00139 1.97546 D36 -2.32257 0.00003 0.00098 0.00082 0.00180 -2.32077 D37 -0.00368 0.00004 0.00204 0.00056 0.00260 -0.00108 D38 -0.30627 0.00002 -0.00162 -0.00032 -0.00195 -0.30822 D39 -2.43728 0.00001 -0.00184 -0.00045 -0.00228 -2.43957 D40 1.81791 0.00000 -0.00177 -0.00055 -0.00232 1.81559 D41 1.93323 0.00001 -0.00214 -0.00035 -0.00249 1.93074 D42 -0.19778 0.00000 -0.00236 -0.00047 -0.00283 -0.20061 D43 -2.22577 -0.00001 -0.00229 -0.00058 -0.00287 -2.22864 D44 -2.02249 0.00001 -0.00214 -0.00047 -0.00260 -2.02510 D45 2.12968 0.00001 -0.00235 -0.00059 -0.00294 2.12674 D46 0.10169 -0.00001 -0.00228 -0.00070 -0.00298 0.09871 D47 0.30046 0.00001 0.00563 0.00204 0.00767 0.30812 D48 -1.82410 0.00002 0.00651 0.00179 0.00830 -1.81580 D49 2.43062 0.00003 0.00659 0.00211 0.00870 2.43932 D50 2.01922 -0.00001 0.00468 0.00199 0.00667 2.02589 D51 -0.10534 0.00000 0.00556 0.00174 0.00731 -0.09803 D52 -2.13380 0.00001 0.00565 0.00206 0.00770 -2.12609 D53 -1.93799 0.00000 0.00583 0.00184 0.00767 -1.93032 D54 2.22063 0.00001 0.00671 0.00160 0.00831 2.22894 D55 0.19217 0.00002 0.00679 0.00191 0.00871 0.20088 D56 -2.74796 0.00001 -0.00108 -0.00138 -0.00246 -2.75041 D57 1.50211 0.00001 -0.00102 -0.00144 -0.00246 1.49965 D58 -0.61569 0.00001 -0.00127 -0.00134 -0.00261 -0.61830 D59 1.40733 0.00000 -0.00159 -0.00139 -0.00299 1.40434 D60 -0.62579 0.00000 -0.00153 -0.00146 -0.00299 -0.62878 D61 -2.74359 -0.00001 -0.00179 -0.00136 -0.00314 -2.74673 D62 -0.63263 -0.00001 -0.00145 -0.00149 -0.00295 -0.63557 D63 -2.66574 -0.00001 -0.00139 -0.00156 -0.00295 -2.66869 D64 1.49964 -0.00001 -0.00165 -0.00145 -0.00310 1.49654 D65 -3.00663 0.00000 -0.00107 0.00032 -0.00075 -3.00738 D66 -0.98316 0.00000 -0.00131 0.00051 -0.00081 -0.98397 D67 1.13781 0.00000 -0.00112 0.00044 -0.00069 1.13712 D68 -0.87559 0.00000 -0.00123 0.00032 -0.00092 -0.87650 D69 1.14788 0.00000 -0.00147 0.00050 -0.00097 1.14691 D70 -3.01433 -0.00001 -0.00128 0.00043 -0.00085 -3.01518 D71 1.15839 0.00000 -0.00131 0.00043 -0.00088 1.15751 D72 -3.10132 0.00000 -0.00155 0.00061 -0.00094 -3.10226 D73 -0.98035 0.00000 -0.00136 0.00054 -0.00082 -0.98117 D74 -0.59700 0.00001 0.00254 0.00046 0.00300 -0.59400 D75 1.53300 0.00001 0.00262 0.00068 0.00330 1.53630 D76 -2.72871 0.00001 0.00264 0.00060 0.00324 -2.72547 D77 -2.73793 0.00000 0.00264 0.00045 0.00309 -2.73484 D78 -0.60793 0.00000 0.00272 0.00067 0.00339 -0.60454 D79 1.41354 0.00000 0.00274 0.00059 0.00333 1.41687 D80 1.52239 0.00001 0.00268 0.00051 0.00318 1.52557 D81 -2.63080 0.00001 0.00275 0.00073 0.00349 -2.62732 D82 -0.60933 0.00000 0.00278 0.00065 0.00343 -0.60590 D83 2.74970 -0.00001 0.00416 0.00049 0.00465 2.75435 D84 -1.50029 0.00000 0.00439 0.00036 0.00475 -1.49555 D85 0.61771 -0.00001 0.00399 0.00049 0.00447 0.62218 D86 -1.40489 0.00001 0.00491 0.00051 0.00542 -1.39947 D87 0.62830 0.00001 0.00514 0.00038 0.00552 0.63382 D88 2.74631 0.00000 0.00474 0.00051 0.00524 2.75155 D89 0.63499 0.00000 0.00504 0.00045 0.00549 0.64048 D90 2.66818 0.00001 0.00527 0.00032 0.00559 2.67376 D91 -1.49700 0.00000 0.00487 0.00045 0.00531 -1.49169 D92 0.98133 0.00001 -0.00015 0.00109 0.00094 0.98227 D93 3.00514 0.00000 -0.00025 0.00084 0.00059 3.00572 D94 -1.13951 0.00000 -0.00016 0.00096 0.00079 -1.13871 D95 -1.14937 0.00000 -0.00029 0.00104 0.00075 -1.14862 D96 0.87443 -0.00001 -0.00039 0.00079 0.00040 0.87483 D97 3.01297 0.00000 -0.00029 0.00090 0.00061 3.01358 D98 3.09961 0.00001 -0.00040 0.00121 0.00080 3.10041 D99 -1.15977 0.00000 -0.00050 0.00096 0.00045 -1.15932 D100 0.97877 0.00000 -0.00040 0.00107 0.00066 0.97943 D101 0.60078 0.00001 -0.00487 -0.00221 -0.00708 0.59370 D102 2.73292 0.00000 -0.00546 -0.00212 -0.00758 2.72534 D103 -1.52857 -0.00001 -0.00583 -0.00212 -0.00796 -1.53653 D104 -1.51850 0.00000 -0.00505 -0.00220 -0.00725 -1.52575 D105 0.61364 -0.00001 -0.00563 -0.00212 -0.00775 0.60589 D106 2.63533 -0.00001 -0.00601 -0.00212 -0.00813 2.62721 D107 2.74158 0.00000 -0.00475 -0.00220 -0.00695 2.73463 D108 -1.40947 -0.00001 -0.00533 -0.00211 -0.00744 -1.41691 D109 0.61223 -0.00001 -0.00571 -0.00211 -0.00782 0.60441 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.020955 0.001800 NO RMS Displacement 0.004710 0.001200 NO Predicted change in Energy=-1.183795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564381 0.779084 0.621406 2 6 0 0.769468 0.626325 0.571031 3 6 0 -0.844346 -0.706466 0.899098 4 1 0 -1.239950 -0.904130 1.909551 5 6 0 0.726727 -0.886317 0.839848 6 1 0 1.140988 -1.175765 1.820588 7 6 0 -1.621003 1.757136 0.314998 8 1 0 -1.865795 2.375111 1.201647 9 1 0 -1.280560 2.465362 -0.466987 10 6 0 -2.872319 0.985127 -0.162643 11 1 0 -3.514897 1.651595 -0.764553 12 1 0 -3.473058 0.678698 0.714452 13 6 0 -2.494801 -0.260563 -0.984600 14 1 0 -3.405997 -0.706373 -1.422770 15 1 0 -1.859898 0.051231 -1.837220 16 6 0 -1.744783 -1.330051 -0.162945 17 1 0 -2.471562 -2.009762 0.317972 18 1 0 -1.141775 -1.962623 -0.848953 19 6 0 1.993006 1.343277 0.175938 20 1 0 2.435237 1.887355 1.033935 21 1 0 1.762601 2.112758 -0.588315 22 6 0 3.000085 0.311934 -0.382568 23 1 0 3.731910 0.820026 -1.034932 24 1 0 3.577249 -0.128806 0.452105 25 6 0 2.292174 -0.809986 -1.163724 26 1 0 1.683287 -0.356331 -1.970387 27 1 0 3.044592 -1.446514 -1.663399 28 6 0 1.382399 -1.688857 -0.279548 29 1 0 0.603438 -2.163680 -0.913727 30 1 0 1.970344 -2.518809 0.152893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343513 0.000000 3 C 1.536994 2.118573 0.000000 4 H 2.224617 2.858617 1.102991 0.000000 5 C 2.118546 1.536937 1.582443 2.238839 0.000000 6 H 2.857928 2.224173 2.238511 2.398033 1.103287 7 C 1.472047 2.656810 2.648340 3.125722 3.574234 8 H 2.139546 3.224986 3.260522 3.412657 4.181982 9 H 2.130973 2.943153 3.480942 4.123476 4.119559 10 C 2.446173 3.732242 2.846306 3.244674 4.178567 11 H 3.374566 4.603340 3.931924 4.342573 5.196775 12 H 2.911895 4.245273 2.977062 2.986700 4.483658 13 C 2.717837 3.723172 2.543845 3.219462 3.754786 14 H 3.802633 4.815168 3.457330 3.979351 4.715001 15 H 2.872799 3.611644 3.015442 3.916037 3.838791 16 C 2.541064 3.269188 1.525642 2.175202 2.703860 17 H 3.392207 4.185364 2.164283 2.296173 3.429802 18 H 3.164221 3.517365 2.173035 2.956246 2.738939 19 C 2.656499 1.472129 3.574209 4.302122 2.648646 20 H 3.224307 2.139921 4.183509 4.697456 3.263423 21 H 2.942271 2.130699 4.117838 4.935206 3.479530 22 C 3.732507 2.446190 4.178450 4.970967 2.845744 23 H 4.604699 3.375308 5.197381 6.030099 3.931607 24 H 4.243351 2.909983 4.481516 5.092218 2.974834 25 C 3.724478 2.718639 3.755490 4.682924 2.543767 26 H 3.613664 2.873932 3.839982 4.888692 3.015511 27 H 4.816462 3.803358 4.715707 5.605127 3.457248 28 C 3.269924 2.541503 2.704199 3.504949 1.525459 29 H 3.518564 3.164838 2.739687 3.599367 2.172989 30 H 4.185742 3.392464 3.429853 3.999878 2.164144 6 7 8 9 10 6 H 0.000000 7 C 4.300849 0.000000 8 H 4.693883 1.108134 0.000000 9 H 4.935047 1.108596 1.770589 0.000000 10 C 4.970844 1.545941 2.192358 2.194862 0.000000 11 H 6.029442 2.182522 2.666262 2.396460 1.104256 12 H 5.094309 2.180069 2.387147 3.065129 1.106382 13 C 4.682481 2.554132 3.481681 3.028691 1.539440 14 H 5.604888 3.503558 4.330742 3.935849 2.175753 15 H 4.887780 2.756670 3.825594 2.835701 2.168264 16 C 3.505122 3.126416 3.950314 3.835766 2.575148 17 H 4.000490 3.861733 4.513861 4.696954 3.059568 18 H 3.599528 3.926965 4.852330 4.446595 3.486407 19 C 3.126720 3.640285 4.123967 3.519753 4.890225 20 H 3.417105 4.121518 4.331847 4.048951 5.515067 21 H 4.123542 3.520116 4.054386 3.065922 4.789075 22 C 3.243977 4.891795 5.517537 4.792525 5.914954 23 H 4.341665 5.599479 6.225341 5.306086 6.663632 24 H 2.983997 5.531491 6.038057 5.583255 6.573864 25 C 3.219494 4.908125 5.747045 4.896710 5.558469 26 H 3.916254 4.539610 5.488037 4.359650 5.081436 27 H 3.979344 5.995432 6.850197 5.953243 6.570767 28 C 2.175343 4.609640 5.409301 4.938017 5.026578 29 H 2.956588 4.672334 5.583237 5.017674 4.749737 30 H 2.296259 5.586391 6.306052 5.982858 5.985693 11 12 13 14 15 11 H 0.000000 12 H 1.770801 0.000000 13 C 2.178386 2.173931 0.000000 14 H 2.450535 2.547673 1.104997 0.000000 15 H 2.539843 3.083348 1.107827 1.770920 0.000000 16 C 3.519296 2.791385 1.543193 2.176181 2.173566 17 H 3.958023 2.896205 2.181039 2.366892 3.044122 18 H 4.324512 3.854309 2.178552 2.652194 2.355415 19 C 5.596121 5.532587 4.905055 5.992175 4.535091 20 H 6.220468 6.039112 5.743980 6.847104 5.482979 21 H 5.300539 5.582639 4.890314 5.946278 4.351110 22 C 6.662251 6.575678 5.557334 6.569388 5.079705 23 H 7.299372 7.415652 6.319980 7.309585 5.701143 24 H 7.412733 7.101247 6.241095 7.253583 5.902202 25 C 6.319873 6.243526 4.821730 5.704997 4.293599 26 H 5.701484 5.904874 4.293875 5.130617 3.569033 27 H 7.309795 7.256064 5.705447 6.497370 5.131030 28 C 5.947886 5.492614 4.191634 5.020057 3.995840 29 H 5.615983 5.229522 3.636752 4.296329 3.438996 30 H 6.951392 6.337983 5.131382 5.888352 5.023586 16 17 18 19 20 16 C 0.000000 17 H 1.105213 0.000000 18 H 1.111024 1.769823 0.000000 19 C 4.607884 5.585285 4.669714 0.000000 20 H 5.408955 6.306885 5.582348 1.108038 0.000000 21 H 4.933114 5.978684 5.011194 1.108724 1.770576 22 C 5.025746 5.984977 4.748276 1.545899 2.192598 23 H 5.947888 6.951340 5.615206 2.182610 2.664726 24 H 5.490474 6.335937 5.227315 2.180165 2.389063 25 C 4.191545 5.131088 3.635885 2.553573 3.482215 26 H 3.995828 5.023265 3.437843 2.755231 3.824331 27 H 5.020263 5.888212 4.295970 3.503131 4.331467 28 C 3.149858 3.913186 2.602042 3.126363 3.952594 29 H 2.602452 3.316083 1.757950 3.926450 4.853839 30 H 3.913448 4.474027 3.316372 3.862221 4.517371 21 22 23 24 25 21 H 0.000000 22 C 2.194690 0.000000 23 H 2.397666 1.104222 0.000000 24 H 3.065946 1.106367 1.770729 0.000000 25 C 3.025554 1.539496 2.178616 2.174012 0.000000 26 H 2.830691 2.168341 2.540817 3.083395 1.107814 27 H 3.932902 2.175924 2.450424 2.548614 1.104978 28 C 3.833036 2.575011 3.519276 2.790420 1.543331 29 H 4.442687 3.486360 4.324873 3.853538 2.178718 30 H 4.695100 3.059443 3.957508 2.895477 2.181085 26 27 28 29 30 26 H 0.000000 27 H 1.770845 0.000000 28 C 2.173728 2.176387 0.000000 29 H 2.355655 2.652464 1.111044 0.000000 30 H 3.044180 2.367012 1.105218 1.769810 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.672167 0.816934 0.481361 2 6 0 0.671345 0.817325 0.481159 3 6 0 -0.791123 -0.616640 1.022717 4 1 0 -1.199123 -0.674241 2.045853 5 6 0 0.791320 -0.616090 1.022547 6 1 0 1.198909 -0.672354 2.046240 7 6 0 -1.821206 1.590872 -0.016286 8 1 0 -2.167846 2.325202 0.737744 9 1 0 -1.534723 2.181648 -0.909537 10 6 0 -2.957599 0.602066 -0.363859 11 1 0 -3.649009 1.067677 -1.088110 12 1 0 -3.551864 0.389799 0.544917 13 6 0 -2.410044 -0.717669 -0.936885 14 1 0 -3.247442 -1.340413 -1.300166 15 1 0 -1.783389 -0.491681 -1.822047 16 6 0 -1.574239 -1.524315 0.079087 17 1 0 -2.236257 -2.187555 0.665040 18 1 0 -0.877810 -2.194071 -0.469355 19 6 0 1.819078 1.591499 -0.019369 20 1 0 2.163993 2.330214 0.731019 21 1 0 1.531190 2.177394 -0.915536 22 6 0 2.957354 0.603480 -0.362806 23 1 0 3.650362 1.068806 -1.085661 24 1 0 3.549382 0.392504 0.547711 25 6 0 2.411686 -0.717134 -0.935757 26 1 0 1.785644 -0.492264 -1.821622 27 1 0 3.249928 -1.339340 -1.297954 28 6 0 1.575619 -1.523779 0.080208 29 1 0 0.880140 -2.194512 -0.468284 30 1 0 2.237769 -2.186102 0.667058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7381713 0.7183059 0.6065712 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3153608578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 0.000050 0.000272 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.108347288425E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0002 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 -0.000032719 -0.000043605 0.000093188 2 6 0.000015266 0.000000447 -0.000110608 3 6 0.000003502 -0.000001659 -0.000136034 4 1 0.000003356 0.000000128 0.000050894 5 6 0.000014439 0.000027712 0.000153736 6 1 -0.000011452 -0.000010577 -0.000056401 7 6 -0.000003547 0.000009191 0.000003555 8 1 0.000006859 0.000010235 -0.000017207 9 1 0.000010978 -0.000003355 -0.000015311 10 6 -0.000013464 0.000010827 0.000011072 11 1 -0.000004828 -0.000001853 0.000006316 12 1 0.000000972 -0.000002864 -0.000002235 13 6 -0.000001980 0.000010630 -0.000023914 14 1 -0.000001941 0.000002116 -0.000005978 15 1 -0.000002841 0.000003603 0.000000080 16 6 0.000014463 0.000001736 0.000042009 17 1 -0.000002540 -0.000002547 0.000001266 18 1 0.000004041 -0.000008124 -0.000001232 19 6 -0.000013793 0.000018860 0.000000740 20 1 0.000008985 -0.000009631 0.000008423 21 1 0.000007872 -0.000003807 0.000018679 22 6 -0.000028866 -0.000011397 -0.000006199 23 1 -0.000003500 0.000001194 -0.000006402 24 1 0.000001612 0.000002753 0.000005358 25 6 -0.000009886 -0.000014152 0.000026816 26 1 0.000001852 -0.000001767 0.000002891 27 1 0.000000813 -0.000002293 0.000009571 28 6 0.000034509 0.000015688 -0.000055441 29 1 -0.000000300 0.000008952 0.000003551 30 1 0.000002141 -0.000006442 -0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153736 RMS 0.000030845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051661 RMS 0.000009526 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.57D-06 DEPred=-1.18D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 5.8986D-01 1.3052D-01 Trust test= 1.33D+00 RLast= 4.35D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00368 0.00475 0.00498 0.00704 Eigenvalues --- 0.01206 0.01375 0.02138 0.02180 0.02549 Eigenvalues --- 0.02605 0.02847 0.03253 0.03793 0.03887 Eigenvalues --- 0.04160 0.04230 0.04660 0.04711 0.04835 Eigenvalues --- 0.04869 0.05079 0.05232 0.05417 0.05573 Eigenvalues --- 0.05908 0.05978 0.06975 0.07042 0.07286 Eigenvalues --- 0.07797 0.08129 0.08137 0.08240 0.08285 Eigenvalues --- 0.08389 0.08462 0.08713 0.08941 0.08945 Eigenvalues --- 0.09108 0.09275 0.10889 0.11828 0.12195 Eigenvalues --- 0.12218 0.13056 0.17879 0.18673 0.18879 Eigenvalues --- 0.20614 0.21661 0.23800 0.24934 0.25691 Eigenvalues --- 0.27149 0.27260 0.27354 0.27507 0.28451 Eigenvalues --- 0.28935 0.29419 0.29555 0.32221 0.32528 Eigenvalues --- 0.32661 0.32773 0.32806 0.32828 0.32832 Eigenvalues --- 0.32841 0.32984 0.32999 0.33092 0.33118 Eigenvalues --- 0.33134 0.33151 0.33216 0.33232 0.33355 Eigenvalues --- 0.34337 0.34516 0.36215 0.50151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.02418195D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37889 -0.43121 -0.12830 0.37991 -0.19930 Iteration 1 RMS(Cart)= 0.00106287 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53887 0.00001 0.00002 0.00000 0.00002 2.53889 R2 2.90450 -0.00002 -0.00001 -0.00005 -0.00006 2.90443 R3 2.78177 0.00001 0.00003 0.00002 0.00004 2.78181 R4 2.90439 0.00000 -0.00002 0.00000 -0.00002 2.90437 R5 2.78192 -0.00001 -0.00004 -0.00003 -0.00007 2.78185 R6 2.08435 0.00005 0.00009 0.00010 0.00019 2.08454 R7 2.99038 0.00001 0.00002 0.00002 0.00004 2.99043 R8 2.88305 -0.00002 -0.00011 0.00000 -0.00011 2.88294 R9 2.08491 -0.00005 -0.00021 -0.00003 -0.00024 2.08467 R10 2.88270 0.00003 0.00007 0.00005 0.00012 2.88282 R11 2.09407 -0.00001 -0.00004 0.00000 -0.00004 2.09403 R12 2.09494 0.00001 0.00010 -0.00002 0.00008 2.09503 R13 2.92140 0.00000 -0.00006 0.00003 -0.00003 2.92138 R14 2.08674 0.00000 0.00006 -0.00005 0.00002 2.08676 R15 2.09076 0.00000 0.00002 -0.00001 0.00000 2.09076 R16 2.90912 0.00001 -0.00001 0.00003 0.00002 2.90914 R17 2.08814 0.00000 0.00004 -0.00001 0.00003 2.08817 R18 2.09349 0.00000 0.00001 0.00000 0.00000 2.09349 R19 2.91621 0.00003 -0.00006 0.00017 0.00012 2.91633 R20 2.08855 0.00000 -0.00001 0.00001 0.00000 2.08855 R21 2.09953 0.00001 0.00007 0.00001 0.00008 2.09961 R22 2.09389 0.00001 -0.00012 0.00009 -0.00003 2.09386 R23 2.09519 -0.00002 0.00009 -0.00009 0.00000 2.09518 R24 2.92133 -0.00001 0.00001 -0.00005 -0.00004 2.92128 R25 2.08668 0.00000 -0.00007 0.00005 -0.00001 2.08667 R26 2.09073 0.00000 0.00000 0.00002 0.00002 2.09075 R27 2.90923 -0.00002 0.00001 -0.00006 -0.00005 2.90917 R28 2.09346 0.00000 -0.00001 -0.00001 -0.00001 2.09345 R29 2.08811 0.00000 0.00000 0.00000 -0.00001 2.08810 R30 2.91647 -0.00004 0.00005 -0.00018 -0.00013 2.91634 R31 2.09957 -0.00001 0.00015 -0.00011 0.00005 2.09961 R32 2.08856 0.00001 -0.00011 0.00009 -0.00002 2.08854 A1 1.64859 0.00001 0.00000 -0.00001 -0.00001 1.64859 A2 2.46605 -0.00003 -0.00027 -0.00008 -0.00035 2.46570 A3 2.15201 0.00002 0.00015 0.00006 0.00020 2.15221 A4 1.64861 -0.00001 0.00000 0.00002 0.00002 1.64863 A5 2.46522 0.00001 0.00004 0.00014 0.00018 2.46539 A6 2.15241 0.00000 0.00001 -0.00005 -0.00004 2.15237 A7 1.98674 -0.00001 -0.00027 -0.00004 -0.00031 1.98643 A8 1.49296 0.00000 -0.00001 0.00003 0.00002 1.49298 A9 1.95712 0.00000 0.00030 -0.00002 0.00028 1.95740 A10 1.94983 -0.00001 -0.00018 -0.00014 -0.00033 1.94950 A11 1.93135 0.00001 -0.00002 0.00006 0.00003 1.93138 A12 2.10999 0.00001 0.00018 0.00010 0.00028 2.11027 A13 1.49302 0.00000 0.00000 -0.00004 -0.00003 1.49299 A14 1.98585 0.00001 0.00031 0.00013 0.00044 1.98629 A15 1.95787 -0.00001 -0.00037 -0.00004 -0.00041 1.95747 A16 1.94907 0.00001 0.00027 0.00004 0.00031 1.94938 A17 2.11064 0.00000 -0.00027 0.00000 -0.00027 2.11036 A18 1.93146 -0.00001 0.00005 -0.00006 -0.00001 1.93145 A19 1.94179 0.00000 0.00009 0.00012 0.00021 1.94200 A20 1.92928 0.00000 -0.00012 -0.00013 -0.00025 1.92904 A21 1.88968 0.00000 0.00006 -0.00006 0.00000 1.88969 A22 1.85039 0.00000 -0.00002 -0.00001 -0.00003 1.85036 A23 1.92506 0.00000 0.00002 0.00012 0.00014 1.92520 A24 1.92800 0.00000 -0.00004 -0.00004 -0.00007 1.92793 A25 1.91561 0.00001 -0.00001 0.00006 0.00005 1.91566 A26 1.91014 0.00000 0.00001 0.00004 0.00005 1.91019 A27 1.95041 -0.00001 -0.00002 -0.00012 -0.00014 1.95027 A28 1.85805 0.00000 0.00004 -0.00003 0.00000 1.85805 A29 1.91776 0.00000 0.00000 0.00003 0.00004 1.91780 A30 1.90956 0.00001 -0.00002 0.00003 0.00001 1.90957 A31 1.91343 0.00000 -0.00004 0.00003 -0.00001 1.91342 A32 1.90047 0.00000 0.00000 -0.00004 -0.00004 1.90043 A33 1.97762 0.00000 0.00004 -0.00008 -0.00003 1.97759 A34 1.85558 0.00000 0.00003 -0.00004 -0.00001 1.85557 A35 1.90954 0.00000 -0.00002 0.00007 0.00005 1.90959 A36 1.90318 0.00000 -0.00001 0.00006 0.00005 1.90322 A37 1.95436 0.00000 0.00002 0.00000 0.00002 1.95438 A38 1.91408 0.00000 0.00002 -0.00003 -0.00001 1.91407 A39 1.92007 0.00000 -0.00005 0.00003 -0.00002 1.92005 A40 1.91591 0.00000 0.00006 -0.00004 0.00001 1.91592 A41 1.90669 0.00000 -0.00005 0.00007 0.00002 1.90672 A42 1.84983 0.00000 0.00000 -0.00004 -0.00003 1.84980 A43 1.94232 0.00001 0.00003 -0.00002 0.00001 1.94233 A44 1.92867 0.00000 -0.00001 0.00010 0.00008 1.92875 A45 1.88967 -0.00001 -0.00007 -0.00006 -0.00012 1.88955 A46 1.85033 0.00000 0.00000 0.00002 0.00002 1.85036 A47 1.92553 -0.00001 0.00004 -0.00008 -0.00004 1.92549 A48 1.92768 0.00001 0.00001 0.00004 0.00005 1.92773 A49 1.91582 -0.00001 0.00000 -0.00002 -0.00002 1.91580 A50 1.91034 -0.00001 0.00001 -0.00007 -0.00006 1.91028 A51 1.94975 0.00001 0.00004 0.00009 0.00013 1.94988 A52 1.85800 0.00000 -0.00006 0.00005 -0.00001 1.85799 A53 1.91804 0.00000 0.00002 -0.00006 -0.00004 1.91800 A54 1.90962 0.00000 -0.00002 0.00001 -0.00001 1.90961 A55 1.90052 -0.00001 0.00000 -0.00001 -0.00001 1.90051 A56 1.91361 0.00000 -0.00002 -0.00006 -0.00009 1.91353 A57 1.97727 0.00000 0.00009 0.00012 0.00022 1.97748 A58 1.85551 0.00000 -0.00002 0.00004 0.00002 1.85553 A59 1.90325 0.00000 -0.00004 0.00000 -0.00004 1.90321 A60 1.90967 -0.00001 -0.00002 -0.00009 -0.00011 1.90956 A61 1.95431 0.00000 0.00013 -0.00003 0.00011 1.95441 A62 1.92020 0.00000 0.00002 -0.00015 -0.00013 1.92007 A63 1.91410 0.00000 -0.00005 0.00015 0.00010 1.91420 A64 1.90673 0.00000 -0.00004 -0.00009 -0.00013 1.90660 A65 1.91580 0.00000 0.00001 0.00008 0.00009 1.91589 A66 1.84978 0.00000 -0.00007 0.00004 -0.00003 1.84975 D1 -0.00006 -0.00001 0.00029 -0.00027 0.00001 -0.00005 D2 2.92869 0.00000 0.00058 0.00039 0.00097 2.92966 D3 -2.93132 -0.00001 0.00100 -0.00004 0.00095 -2.93037 D4 -0.00257 0.00001 0.00129 0.00062 0.00191 -0.00065 D5 1.95125 0.00000 -0.00051 0.00012 -0.00039 1.95086 D6 0.00006 0.00001 -0.00028 0.00027 -0.00001 0.00005 D7 -2.12257 0.00000 -0.00051 0.00015 -0.00037 -2.12294 D8 -1.34719 -0.00001 -0.00110 -0.00008 -0.00118 -1.34837 D9 2.98480 0.00000 -0.00087 0.00007 -0.00080 2.98400 D10 0.86217 -0.00001 -0.00111 -0.00005 -0.00115 0.86101 D11 -1.62197 0.00000 0.00043 0.00056 0.00099 -1.62098 D12 0.42904 0.00000 0.00039 0.00053 0.00092 0.42996 D13 2.54309 0.00000 0.00031 0.00037 0.00068 2.54377 D14 1.77133 0.00001 0.00131 0.00084 0.00215 1.77348 D15 -2.46085 0.00001 0.00127 0.00082 0.00209 -2.45876 D16 -0.34680 0.00001 0.00119 0.00066 0.00185 -0.34496 D17 0.00006 0.00001 -0.00028 0.00027 -0.00001 0.00005 D18 -1.95024 0.00000 -0.00060 0.00023 -0.00038 -1.95062 D19 2.12355 0.00001 -0.00063 0.00024 -0.00039 2.12316 D20 -2.98262 0.00000 -0.00050 -0.00026 -0.00076 -2.98338 D21 1.35027 -0.00001 -0.00083 -0.00030 -0.00113 1.34914 D22 -0.85913 0.00000 -0.00085 -0.00029 -0.00114 -0.86027 D23 1.61928 0.00000 -0.00001 -0.00069 -0.00070 1.61857 D24 -0.43160 -0.00001 -0.00002 -0.00077 -0.00079 -0.43239 D25 -2.54487 -0.00001 0.00001 -0.00084 -0.00083 -2.54569 D26 -1.77710 0.00002 0.00034 0.00012 0.00047 -1.77664 D27 2.45520 0.00001 0.00033 0.00005 0.00038 2.45558 D28 0.34194 0.00001 0.00036 -0.00002 0.00034 0.34228 D29 -0.00005 -0.00001 0.00024 -0.00023 0.00001 -0.00004 D30 1.98691 0.00001 0.00060 -0.00011 0.00050 1.98741 D31 -1.97659 0.00000 0.00072 -0.00016 0.00055 -1.97603 D32 -1.98803 0.00000 0.00056 -0.00019 0.00037 -1.98766 D33 -0.00106 0.00001 0.00092 -0.00006 0.00085 -0.00021 D34 2.31862 0.00001 0.00103 -0.00012 0.00091 2.31953 D35 1.97546 -0.00001 0.00062 -0.00022 0.00040 1.97585 D36 -2.32077 0.00001 0.00098 -0.00010 0.00088 -2.31988 D37 -0.00108 0.00000 0.00109 -0.00015 0.00094 -0.00014 D38 -0.30822 0.00001 0.00035 -0.00047 -0.00012 -0.30834 D39 -2.43957 0.00000 0.00025 -0.00040 -0.00014 -2.43971 D40 1.81559 0.00001 0.00027 -0.00036 -0.00009 1.81550 D41 1.93074 0.00000 0.00020 -0.00049 -0.00029 1.93045 D42 -0.20061 0.00000 0.00011 -0.00042 -0.00031 -0.20092 D43 -2.22864 0.00000 0.00012 -0.00038 -0.00026 -2.22889 D44 -2.02510 0.00000 0.00007 -0.00054 -0.00047 -2.02557 D45 2.12674 0.00000 -0.00003 -0.00047 -0.00049 2.12625 D46 0.09871 0.00000 -0.00001 -0.00043 -0.00044 0.09828 D47 0.30812 0.00000 0.00100 0.00053 0.00153 0.30965 D48 -1.81580 0.00000 0.00096 0.00077 0.00172 -1.81408 D49 2.43932 0.00000 0.00106 0.00072 0.00178 2.44110 D50 2.02589 0.00000 0.00062 0.00045 0.00108 2.02697 D51 -0.09803 0.00000 0.00058 0.00069 0.00127 -0.09676 D52 -2.12609 0.00000 0.00069 0.00064 0.00133 -2.12476 D53 -1.93032 0.00000 0.00083 0.00044 0.00127 -1.92905 D54 2.22894 0.00000 0.00079 0.00068 0.00146 2.23040 D55 0.20088 0.00000 0.00089 0.00063 0.00152 0.20240 D56 -2.75041 0.00000 -0.00059 -0.00074 -0.00133 -2.75174 D57 1.49965 0.00000 -0.00063 -0.00076 -0.00140 1.49826 D58 -0.61830 -0.00001 -0.00061 -0.00074 -0.00135 -0.61965 D59 1.40434 0.00000 -0.00076 -0.00092 -0.00168 1.40266 D60 -0.62878 -0.00001 -0.00080 -0.00094 -0.00174 -0.63052 D61 -2.74673 -0.00001 -0.00077 -0.00092 -0.00170 -2.74843 D62 -0.63557 -0.00001 -0.00072 -0.00096 -0.00168 -0.63725 D63 -2.66869 -0.00001 -0.00077 -0.00098 -0.00174 -2.67044 D64 1.49654 -0.00001 -0.00074 -0.00096 -0.00170 1.49484 D65 -3.00738 0.00000 0.00003 0.00029 0.00032 -3.00706 D66 -0.98397 0.00000 0.00005 0.00023 0.00028 -0.98369 D67 1.13712 0.00000 0.00006 0.00023 0.00029 1.13741 D68 -0.87650 0.00000 0.00001 0.00030 0.00031 -0.87619 D69 1.14691 0.00000 0.00002 0.00025 0.00027 1.14718 D70 -3.01518 0.00000 0.00004 0.00024 0.00028 -3.01491 D71 1.15751 0.00000 0.00005 0.00030 0.00034 1.15786 D72 -3.10226 0.00000 0.00006 0.00024 0.00030 -3.10196 D73 -0.98117 0.00000 0.00007 0.00024 0.00031 -0.98086 D74 -0.59400 0.00000 0.00003 0.00040 0.00043 -0.59357 D75 1.53630 0.00000 0.00011 0.00034 0.00045 1.53675 D76 -2.72547 0.00000 0.00011 0.00031 0.00043 -2.72505 D77 -2.73484 0.00000 0.00007 0.00036 0.00043 -2.73440 D78 -0.60454 0.00000 0.00015 0.00030 0.00045 -0.60409 D79 1.41687 0.00000 0.00015 0.00027 0.00043 1.41730 D80 1.52557 0.00000 0.00006 0.00034 0.00039 1.52597 D81 -2.62732 0.00000 0.00013 0.00027 0.00041 -2.62691 D82 -0.60590 0.00000 0.00014 0.00025 0.00039 -0.60552 D83 2.75435 0.00000 0.00001 0.00002 0.00003 2.75438 D84 -1.49555 0.00000 -0.00005 0.00002 -0.00003 -1.49557 D85 0.62218 0.00000 -0.00004 0.00005 0.00000 0.62219 D86 -1.39947 0.00000 0.00003 -0.00009 -0.00006 -1.39953 D87 0.63382 -0.00001 -0.00003 -0.00008 -0.00012 0.63370 D88 2.75155 0.00000 -0.00002 -0.00006 -0.00008 2.75147 D89 0.64048 0.00000 0.00006 -0.00009 -0.00003 0.64044 D90 2.67376 -0.00001 0.00000 -0.00008 -0.00009 2.67368 D91 -1.49169 0.00000 0.00001 -0.00006 -0.00005 -1.49174 D92 0.98227 0.00000 0.00040 0.00025 0.00065 0.98292 D93 3.00572 0.00000 0.00037 0.00026 0.00063 3.00635 D94 -1.13871 0.00000 0.00039 0.00018 0.00057 -1.13815 D95 -1.14862 0.00000 0.00036 0.00026 0.00062 -1.14800 D96 0.87483 0.00000 0.00032 0.00027 0.00059 0.87543 D97 3.01358 0.00000 0.00035 0.00018 0.00053 3.01412 D98 3.10041 0.00000 0.00043 0.00023 0.00066 3.10108 D99 -1.15932 0.00000 0.00039 0.00024 0.00063 -1.15868 D100 0.97943 0.00000 0.00042 0.00015 0.00057 0.98001 D101 0.59370 -0.00001 -0.00089 -0.00052 -0.00142 0.59228 D102 2.72534 -0.00001 -0.00082 -0.00079 -0.00161 2.72373 D103 -1.53653 -0.00001 -0.00092 -0.00075 -0.00167 -1.53820 D104 -1.52575 0.00000 -0.00093 -0.00059 -0.00152 -1.52727 D105 0.60589 0.00000 -0.00085 -0.00086 -0.00171 0.60418 D106 2.62721 0.00000 -0.00095 -0.00082 -0.00177 2.62543 D107 2.73463 -0.00001 -0.00087 -0.00059 -0.00146 2.73317 D108 -1.41691 0.00000 -0.00079 -0.00086 -0.00165 -1.41857 D109 0.60441 0.00000 -0.00090 -0.00082 -0.00172 0.60269 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004860 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-1.723259D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564375 0.779038 0.621158 2 6 0 0.769481 0.626286 0.570723 3 6 0 -0.844302 -0.706482 0.898855 4 1 0 -1.239512 -0.903881 1.909622 5 6 0 0.726789 -0.886352 0.839519 6 1 0 1.141306 -1.176273 1.819870 7 6 0 -1.620741 1.757114 0.313830 8 1 0 -1.864782 2.376787 1.199472 9 1 0 -1.280200 2.463808 -0.469559 10 6 0 -2.872602 0.984961 -0.162100 11 1 0 -3.515892 1.651185 -0.763534 12 1 0 -3.472353 0.678783 0.715761 13 6 0 -2.495827 -0.260986 -0.984028 14 1 0 -3.407427 -0.706852 -1.421343 15 1 0 -1.861631 0.050582 -1.837259 16 6 0 -1.745148 -1.330292 -0.162627 17 1 0 -2.471537 -2.010111 0.318732 18 1 0 -1.142352 -1.962859 -0.848894 19 6 0 1.993182 1.343360 0.176484 20 1 0 2.435014 1.887112 1.034872 21 1 0 1.763248 2.113088 -0.587659 22 6 0 3.000447 0.312072 -0.381722 23 1 0 3.732657 0.820265 -1.033567 24 1 0 3.577137 -0.128851 0.453196 25 6 0 2.293033 -0.809673 -1.163523 26 1 0 1.685155 -0.355888 -1.970862 27 1 0 3.045852 -1.446404 -1.662328 28 6 0 1.382097 -1.688403 -0.280526 29 1 0 0.602769 -2.161593 -0.915516 30 1 0 1.968892 -2.519554 0.151144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343522 0.000000 3 C 1.536960 2.118546 0.000000 4 H 2.224447 2.858341 1.103090 0.000000 5 C 2.118563 1.536928 1.582466 2.238697 0.000000 6 H 2.858234 2.224375 2.238663 2.398030 1.103162 7 C 1.472070 2.656676 2.648474 3.126145 3.574235 8 H 2.139697 3.224736 3.261640 3.414390 4.182569 9 H 2.130849 2.942765 3.480417 4.123528 4.118890 10 C 2.446182 3.732352 2.846157 3.244494 4.178596 11 H 3.374828 4.603812 3.931860 4.342353 5.197039 12 H 2.911243 4.244638 2.976430 2.985919 4.483052 13 C 2.718231 3.723807 2.543865 3.219449 3.755218 14 H 3.802976 4.815823 3.457301 3.979197 4.715449 15 H 2.873558 3.612833 3.015696 3.916267 3.839649 16 C 2.541224 3.269459 1.525584 2.175250 2.704044 17 H 3.392356 4.185485 2.164228 2.296206 3.429773 18 H 3.164350 3.517682 2.173003 2.956398 2.739214 19 C 2.656556 1.472094 3.574211 4.301647 2.648581 20 H 3.224178 2.139887 4.183198 4.696485 3.263173 21 H 2.942577 2.130728 4.118133 4.935087 3.479616 22 C 3.732531 2.446036 4.178448 4.970519 2.845553 23 H 4.604812 3.375171 5.197476 6.029718 3.931442 24 H 4.243182 2.909806 4.481227 5.091361 2.974482 25 C 3.724765 2.718602 3.755918 4.683158 2.543851 26 H 3.614833 2.874505 3.841399 4.890004 3.016306 27 H 4.816705 3.803212 4.715977 5.605132 3.457015 28 C 3.269565 2.541202 2.704064 3.505005 1.525522 29 H 3.517230 3.163695 2.739217 3.599618 2.172964 30 H 4.185578 3.392777 3.429338 3.999562 2.164261 6 7 8 9 10 6 H 0.000000 7 C 4.301374 0.000000 8 H 4.695284 1.108112 0.000000 9 H 4.935115 1.108640 1.770585 0.000000 10 C 4.970975 1.545925 2.192432 2.194827 0.000000 11 H 6.029759 2.182552 2.665718 2.396894 1.104264 12 H 5.093736 2.180095 2.387777 3.065426 1.106385 13 C 4.682770 2.554004 3.481915 3.027694 1.539451 14 H 5.605069 3.503456 4.330964 3.934981 2.175767 15 H 4.888497 2.756349 3.825306 2.834135 2.168244 16 C 3.505087 3.126430 3.951210 3.834785 2.575180 17 H 4.000167 3.862106 4.515388 4.696449 3.059822 18 H 3.599460 3.926701 4.852858 4.445028 3.486416 19 C 3.126493 3.640122 4.122907 3.519631 4.890699 20 H 3.416758 4.121401 4.330718 4.049531 5.515198 21 H 4.123458 3.520054 4.052898 3.065865 4.790081 22 C 3.243237 4.891556 5.516673 4.791829 5.915549 23 H 4.340895 5.599288 6.224190 5.305475 6.664534 24 H 2.982980 5.531204 6.037353 5.582748 6.574063 25 C 3.218929 4.908013 5.746712 4.895432 5.559437 26 H 3.916435 4.540214 5.488222 4.358661 5.083566 27 H 3.978187 5.995399 6.849891 5.952073 6.571934 28 C 2.175298 4.608891 5.409102 4.936032 5.026267 29 H 2.956893 4.670284 5.582014 5.013859 4.748331 30 H 2.296508 5.585858 6.306362 5.981284 5.984965 11 12 13 14 15 11 H 0.000000 12 H 1.770812 0.000000 13 C 2.178427 2.173948 0.000000 14 H 2.450472 2.547825 1.105014 0.000000 15 H 2.539959 3.083338 1.107827 1.770926 0.000000 16 C 3.519350 2.791269 1.543254 2.176285 2.173654 17 H 3.958164 2.896449 2.181104 2.366904 3.044132 18 H 4.324615 3.854260 2.178653 2.652512 2.355456 19 C 5.597167 5.532138 4.906313 5.993580 4.537182 20 H 6.221190 6.038119 5.744865 6.848048 5.484810 21 H 5.302227 5.582800 4.892142 5.948359 4.353755 22 C 6.663459 6.575416 5.558795 6.571140 5.082005 23 H 7.301014 7.415682 6.321833 7.311857 5.703893 24 H 7.413502 7.100460 6.242112 7.254800 5.904115 25 C 6.321347 6.243948 4.823531 5.707214 4.295951 26 H 5.704110 5.906639 4.296913 5.134155 3.572501 27 H 7.311591 7.256633 5.707496 6.499986 5.133708 28 C 5.947809 5.491980 4.191745 5.020403 3.996155 29 H 5.614601 5.228329 3.635698 4.295790 3.437528 30 H 6.950867 6.336821 5.130639 5.887564 5.023171 16 17 18 19 20 16 C 0.000000 17 H 1.105215 0.000000 18 H 1.111065 1.769835 0.000000 19 C 4.608527 5.585670 4.670551 0.000000 20 H 5.409200 6.306778 5.582866 1.108022 0.000000 21 H 4.934203 5.979609 5.012395 1.108723 1.770577 22 C 5.026533 5.985464 4.749352 1.545876 2.192534 23 H 5.948931 6.952105 5.616546 2.182573 2.664672 24 H 5.490849 6.335904 5.228059 2.180112 2.388911 25 C 4.192820 5.132179 3.637403 2.553641 3.482205 26 H 3.998269 5.025613 3.440344 2.755616 3.824628 27 H 5.021580 5.889307 4.297610 3.503160 4.331321 28 C 3.149889 3.913195 2.602155 3.126318 3.952621 29 H 2.602042 3.316274 1.757664 3.925609 4.853159 30 H 3.912402 4.472698 3.315090 3.863073 4.518512 21 22 23 24 25 21 H 0.000000 22 C 2.194705 0.000000 23 H 2.397664 1.104216 0.000000 24 H 3.065919 1.106378 1.770726 0.000000 25 C 3.025694 1.539467 2.178556 2.173988 0.000000 26 H 2.831111 2.168302 2.540497 3.083375 1.107806 27 H 3.933188 2.175834 2.450476 2.548265 1.104975 28 C 3.832876 2.575111 3.519321 2.790834 1.543261 29 H 4.441520 3.486089 4.324536 3.853866 2.178574 30 H 4.695688 3.060418 3.958383 2.897093 2.181079 26 27 28 29 30 26 H 0.000000 27 H 1.770851 0.000000 28 C 2.173632 2.176240 0.000000 29 H 2.354970 2.652899 1.111068 0.000000 30 H 3.043824 2.366469 1.105205 1.769799 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.671934 0.817008 0.481152 2 6 0 0.671587 0.817078 0.480862 3 6 0 -0.791183 -0.616503 1.022512 4 1 0 -1.198827 -0.673643 2.045923 5 6 0 0.791283 -0.616359 1.022230 6 1 0 1.199203 -0.673218 2.045624 7 6 0 -1.820515 1.591103 -0.017378 8 1 0 -2.166377 2.327082 0.735369 9 1 0 -1.533587 2.180074 -0.911731 10 6 0 -2.957737 0.602670 -0.363226 11 1 0 -3.649749 1.068205 -1.086963 12 1 0 -3.551110 0.391044 0.546285 13 6 0 -2.411214 -0.717529 -0.936198 14 1 0 -3.249193 -1.340025 -1.298617 15 1 0 -1.785177 -0.492105 -1.821943 16 6 0 -1.574933 -1.524161 0.079486 17 1 0 -2.236713 -2.187224 0.665913 18 1 0 -0.878875 -2.194148 -0.469228 19 6 0 1.819607 1.591274 -0.018870 20 1 0 2.164339 2.329614 0.731947 21 1 0 1.532275 2.177553 -0.914963 22 6 0 2.957812 0.603116 -0.362042 23 1 0 3.651264 1.068516 -1.084412 24 1 0 3.549350 0.391812 0.548730 25 6 0 2.412318 -0.717256 -0.935638 26 1 0 1.787323 -0.492115 -1.822163 27 1 0 3.250794 -1.339654 -1.296952 28 6 0 1.574956 -1.523916 0.079143 29 1 0 0.878788 -2.193082 -0.470438 30 1 0 2.235984 -2.187840 0.665423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7385031 0.7181962 0.6064486 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3094359752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000010 0.000103 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.108344596807E-01 A.U. after 8 cycles NFock= 7 Conv=0.91D-08 -V/T= 1.0002 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 -0.000020488 -0.000028974 0.000017334 2 6 -0.000002799 0.000012603 -0.000019808 3 6 0.000000670 0.000005818 -0.000029689 4 1 -0.000000124 -0.000003741 0.000015711 5 6 0.000001263 0.000011524 0.000028628 6 1 -0.000004493 -0.000003558 -0.000012846 7 6 -0.000000626 0.000008244 0.000004968 8 1 0.000003668 0.000000408 -0.000011403 9 1 0.000001705 -0.000002762 -0.000005127 10 6 -0.000007567 0.000006822 0.000008549 11 1 0.000000729 -0.000004350 0.000009174 12 1 0.000002329 0.000000877 -0.000002248 13 6 0.000003419 -0.000005681 -0.000008656 14 1 0.000010281 0.000000468 0.000001936 15 1 -0.000001897 -0.000004339 0.000003655 16 6 0.000009792 0.000009463 0.000002431 17 1 -0.000004599 0.000000501 -0.000002747 18 1 -0.000006555 0.000007281 0.000004660 19 6 -0.000017075 0.000016207 -0.000028011 20 1 0.000008235 -0.000000712 0.000016555 21 1 0.000006840 -0.000005288 0.000018966 22 6 -0.000000856 -0.000008882 0.000002068 23 1 0.000002879 0.000003457 -0.000009790 24 1 0.000001644 0.000000775 0.000003416 25 6 0.000009197 -0.000003373 0.000004787 26 1 0.000001497 0.000004749 -0.000002410 27 1 0.000008249 -0.000002198 -0.000003366 28 6 -0.000008574 -0.000011799 -0.000023735 29 1 0.000000250 -0.000001570 0.000009153 30 1 0.000003008 -0.000001971 0.000007846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029689 RMS 0.000010064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018162 RMS 0.000004691 Search for a local minimum. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.69D-07 DEPred=-1.72D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.04D-02 DXMaxT set to 3.51D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00307 0.00379 0.00493 0.00778 Eigenvalues --- 0.01208 0.01324 0.02140 0.02209 0.02538 Eigenvalues --- 0.02575 0.02847 0.03249 0.03794 0.03915 Eigenvalues --- 0.04174 0.04278 0.04682 0.04708 0.04851 Eigenvalues --- 0.04874 0.05095 0.05257 0.05424 0.05586 Eigenvalues --- 0.05913 0.05978 0.06984 0.07060 0.07286 Eigenvalues --- 0.07791 0.08130 0.08136 0.08238 0.08297 Eigenvalues --- 0.08389 0.08534 0.08631 0.08933 0.08945 Eigenvalues --- 0.09008 0.09267 0.10903 0.11838 0.12194 Eigenvalues --- 0.12209 0.12986 0.18024 0.18663 0.18845 Eigenvalues --- 0.20675 0.21759 0.23804 0.24457 0.25702 Eigenvalues --- 0.27140 0.27289 0.27309 0.27502 0.28443 Eigenvalues --- 0.29133 0.29266 0.29827 0.32397 0.32517 Eigenvalues --- 0.32696 0.32782 0.32806 0.32830 0.32837 Eigenvalues --- 0.32939 0.32986 0.33013 0.33093 0.33119 Eigenvalues --- 0.33138 0.33180 0.33217 0.33337 0.33374 Eigenvalues --- 0.33690 0.34354 0.36697 0.50089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.18758935D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45387 -0.38155 -0.27187 0.24153 -0.04198 Iteration 1 RMS(Cart)= 0.00046407 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53889 0.00001 0.00002 0.00000 0.00002 2.53891 R2 2.90443 -0.00001 -0.00004 -0.00001 -0.00005 2.90438 R3 2.78181 0.00000 -0.00002 0.00005 0.00003 2.78184 R4 2.90437 0.00001 -0.00001 0.00000 -0.00002 2.90436 R5 2.78185 0.00001 0.00001 -0.00003 -0.00002 2.78184 R6 2.08454 0.00002 0.00013 -0.00003 0.00010 2.08464 R7 2.99043 0.00000 0.00002 -0.00001 0.00001 2.99044 R8 2.88294 -0.00001 -0.00003 -0.00004 -0.00007 2.88286 R9 2.08467 -0.00001 -0.00014 0.00005 -0.00009 2.08458 R10 2.88282 0.00002 0.00006 0.00003 0.00009 2.88290 R11 2.09403 -0.00001 -0.00003 -0.00001 -0.00005 2.09398 R12 2.09503 0.00000 0.00002 0.00001 0.00003 2.09506 R13 2.92138 0.00000 -0.00002 -0.00002 -0.00004 2.92134 R14 2.08676 -0.00001 -0.00001 -0.00003 -0.00003 2.08673 R15 2.09076 0.00000 0.00000 -0.00001 -0.00001 2.09075 R16 2.90914 0.00001 0.00003 -0.00001 0.00002 2.90916 R17 2.08817 -0.00001 0.00000 -0.00003 -0.00003 2.08814 R18 2.09349 -0.00001 -0.00001 -0.00001 -0.00002 2.09347 R19 2.91633 -0.00001 -0.00001 -0.00001 -0.00002 2.91631 R20 2.08855 0.00000 0.00001 0.00000 0.00001 2.08856 R21 2.09961 -0.00001 0.00000 -0.00003 -0.00003 2.09958 R22 2.09386 0.00002 0.00004 0.00002 0.00006 2.09392 R23 2.09518 -0.00002 -0.00004 -0.00003 -0.00008 2.09511 R24 2.92128 0.00001 0.00002 0.00004 0.00006 2.92135 R25 2.08667 0.00001 0.00001 0.00003 0.00004 2.08670 R26 2.09075 0.00000 0.00002 0.00000 0.00002 2.09077 R27 2.90917 0.00000 -0.00003 0.00004 0.00001 2.90919 R28 2.09345 0.00000 0.00000 0.00001 0.00001 2.09346 R29 2.08810 0.00001 0.00000 0.00003 0.00003 2.08813 R30 2.91634 0.00001 -0.00001 0.00003 0.00002 2.91636 R31 2.09961 0.00000 -0.00001 0.00000 -0.00001 2.09960 R32 2.08854 0.00001 0.00003 -0.00002 0.00002 2.08855 A1 1.64859 0.00000 0.00001 0.00000 0.00001 1.64859 A2 2.46570 -0.00001 -0.00015 -0.00002 -0.00017 2.46553 A3 2.15221 0.00001 0.00009 0.00002 0.00011 2.15232 A4 1.64863 0.00000 -0.00001 0.00000 0.00000 1.64863 A5 2.46539 0.00001 0.00008 0.00006 0.00014 2.46553 A6 2.15237 0.00000 0.00000 -0.00005 -0.00005 2.15232 A7 1.98643 0.00000 -0.00007 0.00002 -0.00006 1.98638 A8 1.49298 0.00000 0.00000 0.00001 0.00001 1.49299 A9 1.95740 0.00000 0.00005 0.00000 0.00006 1.95746 A10 1.94950 0.00000 -0.00017 0.00002 -0.00015 1.94935 A11 1.93138 0.00000 0.00005 -0.00002 0.00002 1.93140 A12 2.11027 0.00000 0.00013 -0.00001 0.00012 2.11038 A13 1.49299 0.00000 0.00000 0.00000 -0.00001 1.49298 A14 1.98629 0.00000 0.00022 -0.00006 0.00016 1.98645 A15 1.95747 0.00000 -0.00011 0.00003 -0.00008 1.95739 A16 1.94938 0.00000 0.00005 -0.00001 0.00005 1.94943 A17 2.11036 0.00001 -0.00004 0.00002 -0.00002 2.11035 A18 1.93145 -0.00001 -0.00008 0.00001 -0.00007 1.93138 A19 1.94200 0.00000 0.00007 0.00004 0.00011 1.94211 A20 1.92904 0.00000 -0.00011 0.00003 -0.00008 1.92896 A21 1.88969 0.00000 -0.00004 -0.00003 -0.00007 1.88962 A22 1.85036 0.00000 0.00000 0.00000 -0.00001 1.85035 A23 1.92520 0.00000 0.00006 0.00000 0.00006 1.92526 A24 1.92793 0.00000 0.00002 -0.00004 -0.00002 1.92791 A25 1.91566 0.00000 0.00003 0.00002 0.00006 1.91572 A26 1.91019 0.00000 0.00003 0.00000 0.00002 1.91022 A27 1.95027 -0.00001 -0.00011 -0.00005 -0.00016 1.95011 A28 1.85805 0.00000 -0.00001 -0.00001 -0.00001 1.85804 A29 1.91780 0.00000 0.00004 0.00003 0.00007 1.91787 A30 1.90957 0.00000 0.00002 0.00001 0.00003 1.90959 A31 1.91342 0.00000 0.00005 0.00001 0.00006 1.91347 A32 1.90043 0.00000 0.00002 0.00001 0.00003 1.90046 A33 1.97759 0.00000 -0.00007 -0.00001 -0.00008 1.97750 A34 1.85557 0.00000 0.00000 -0.00001 -0.00001 1.85556 A35 1.90959 0.00000 0.00000 -0.00001 -0.00001 1.90958 A36 1.90322 0.00000 0.00001 0.00000 0.00001 1.90324 A37 1.95438 0.00000 0.00000 0.00001 0.00001 1.95439 A38 1.91407 0.00000 0.00003 0.00001 0.00003 1.91410 A39 1.92005 0.00000 0.00002 -0.00001 0.00001 1.92007 A40 1.91592 0.00000 -0.00004 -0.00001 -0.00006 1.91587 A41 1.90672 0.00000 0.00000 0.00000 0.00000 1.90671 A42 1.84980 0.00000 -0.00001 0.00001 0.00000 1.84980 A43 1.94233 0.00000 -0.00001 -0.00010 -0.00012 1.94222 A44 1.92875 0.00000 0.00007 0.00005 0.00012 1.92888 A45 1.88955 0.00000 -0.00002 0.00002 0.00000 1.88955 A46 1.85036 0.00000 0.00000 0.00000 0.00000 1.85036 A47 1.92549 -0.00001 -0.00009 -0.00003 -0.00012 1.92537 A48 1.92773 0.00000 0.00005 0.00006 0.00011 1.92785 A49 1.91580 0.00000 -0.00002 -0.00001 -0.00003 1.91577 A50 1.91028 0.00000 -0.00004 -0.00001 -0.00005 1.91023 A51 1.94988 0.00001 0.00013 0.00003 0.00015 1.95003 A52 1.85799 0.00000 0.00000 0.00001 0.00001 1.85800 A53 1.91800 0.00000 -0.00006 -0.00002 -0.00008 1.91792 A54 1.90961 0.00000 -0.00001 0.00000 -0.00001 1.90960 A55 1.90051 0.00000 -0.00004 -0.00002 -0.00006 1.90045 A56 1.91353 0.00000 -0.00006 0.00000 -0.00006 1.91347 A57 1.97748 0.00000 0.00008 0.00002 0.00011 1.97759 A58 1.85553 0.00000 0.00001 -0.00001 0.00000 1.85553 A59 1.90321 0.00000 0.00003 -0.00003 0.00000 1.90321 A60 1.90956 0.00000 -0.00003 0.00003 0.00000 1.90957 A61 1.95441 0.00000 0.00004 -0.00002 0.00002 1.95444 A62 1.92007 0.00000 -0.00010 0.00008 -0.00002 1.92005 A63 1.91420 -0.00001 0.00001 -0.00010 -0.00009 1.91411 A64 1.90660 0.00001 0.00001 0.00009 0.00010 1.90670 A65 1.91589 0.00000 0.00004 -0.00005 -0.00001 1.91588 A66 1.84975 0.00000 0.00000 0.00000 0.00000 1.84975 D1 -0.00005 0.00000 -0.00011 0.00011 0.00000 -0.00005 D2 2.92966 0.00000 0.00036 0.00016 0.00052 2.93019 D3 -2.93037 0.00000 0.00024 0.00010 0.00034 -2.93003 D4 -0.00065 0.00000 0.00071 0.00015 0.00086 0.00021 D5 1.95086 0.00000 -0.00009 -0.00008 -0.00017 1.95069 D6 0.00005 0.00000 0.00010 -0.00011 0.00000 0.00005 D7 -2.12294 0.00000 -0.00004 -0.00010 -0.00014 -2.12308 D8 -1.34837 0.00000 -0.00039 -0.00008 -0.00047 -1.34883 D9 2.98400 0.00000 -0.00019 -0.00010 -0.00030 2.98371 D10 0.86101 0.00000 -0.00034 -0.00010 -0.00044 0.86058 D11 -1.62098 0.00000 0.00028 0.00034 0.00062 -1.62036 D12 0.42996 0.00000 0.00025 0.00038 0.00063 0.43059 D13 2.54377 0.00001 0.00018 0.00033 0.00052 2.54428 D14 1.77348 0.00000 0.00071 0.00033 0.00104 1.77452 D15 -2.45876 0.00000 0.00069 0.00037 0.00106 -2.45771 D16 -0.34496 0.00001 0.00062 0.00032 0.00094 -0.34402 D17 0.00005 0.00000 0.00010 -0.00011 0.00000 0.00005 D18 -1.95062 0.00000 0.00003 -0.00009 -0.00006 -1.95068 D19 2.12316 0.00001 0.00004 -0.00008 -0.00004 2.12312 D20 -2.98338 0.00000 -0.00026 -0.00016 -0.00042 -2.98380 D21 1.34914 0.00000 -0.00034 -0.00015 -0.00048 1.34865 D22 -0.86027 0.00000 -0.00032 -0.00013 -0.00045 -0.86073 D23 1.61857 0.00000 0.00000 0.00006 0.00006 1.61863 D24 -0.43239 0.00000 -0.00004 0.00009 0.00005 -0.43234 D25 -2.54569 -0.00001 -0.00014 -0.00003 -0.00016 -2.54586 D26 -1.77664 0.00001 0.00056 0.00013 0.00069 -1.77594 D27 2.45558 0.00001 0.00053 0.00016 0.00069 2.45627 D28 0.34228 0.00000 0.00043 0.00004 0.00047 0.34275 D29 -0.00004 0.00000 -0.00009 0.00009 0.00000 -0.00004 D30 1.98741 0.00000 0.00014 0.00003 0.00017 1.98758 D31 -1.97603 0.00000 0.00004 0.00006 0.00010 -1.97593 D32 -1.98766 0.00000 0.00000 0.00007 0.00007 -1.98759 D33 -0.00021 0.00000 0.00024 0.00000 0.00024 0.00004 D34 2.31953 0.00000 0.00014 0.00004 0.00017 2.31971 D35 1.97585 0.00000 -0.00001 0.00010 0.00009 1.97594 D36 -2.31988 0.00000 0.00023 0.00003 0.00026 -2.31962 D37 -0.00014 -0.00001 0.00013 0.00007 0.00019 0.00005 D38 -0.30834 0.00000 0.00001 -0.00015 -0.00014 -0.30849 D39 -2.43971 0.00000 0.00004 -0.00014 -0.00010 -2.43981 D40 1.81550 0.00000 0.00002 -0.00015 -0.00013 1.81537 D41 1.93045 0.00000 -0.00001 -0.00014 -0.00016 1.93029 D42 -0.20092 0.00000 0.00002 -0.00014 -0.00011 -0.20104 D43 -2.22889 0.00000 0.00000 -0.00014 -0.00014 -2.22904 D44 -2.02557 0.00000 -0.00009 -0.00016 -0.00025 -2.02582 D45 2.12625 0.00000 -0.00006 -0.00015 -0.00020 2.12604 D46 0.09828 0.00000 -0.00008 -0.00016 -0.00023 0.09804 D47 0.30965 0.00000 0.00018 0.00019 0.00037 0.31002 D48 -1.81408 0.00000 0.00021 0.00003 0.00024 -1.81384 D49 2.44110 0.00000 0.00027 0.00004 0.00031 2.44141 D50 2.02697 0.00000 0.00008 0.00021 0.00030 2.02727 D51 -0.09676 0.00000 0.00012 0.00005 0.00017 -0.09659 D52 -2.12476 0.00000 0.00018 0.00006 0.00023 -2.12453 D53 -1.92905 0.00000 0.00004 0.00024 0.00027 -1.92878 D54 2.23040 0.00000 0.00007 0.00008 0.00015 2.23055 D55 0.20240 0.00000 0.00013 0.00009 0.00021 0.20261 D56 -2.75174 0.00000 -0.00057 -0.00032 -0.00089 -2.75264 D57 1.49826 0.00000 -0.00059 -0.00033 -0.00092 1.49734 D58 -0.61965 0.00000 -0.00056 -0.00030 -0.00087 -0.62052 D59 1.40266 0.00000 -0.00067 -0.00035 -0.00102 1.40164 D60 -0.63052 0.00000 -0.00070 -0.00036 -0.00105 -0.63157 D61 -2.74843 0.00000 -0.00066 -0.00033 -0.00100 -2.74942 D62 -0.63725 0.00000 -0.00071 -0.00033 -0.00104 -0.63830 D63 -2.67044 0.00000 -0.00074 -0.00033 -0.00107 -2.67151 D64 1.49484 0.00000 -0.00071 -0.00031 -0.00102 1.49382 D65 -3.00706 0.00000 0.00028 0.00009 0.00036 -3.00669 D66 -0.98369 0.00000 0.00032 0.00009 0.00040 -0.98329 D67 1.13741 0.00000 0.00029 0.00010 0.00039 1.13780 D68 -0.87619 0.00000 0.00028 0.00010 0.00038 -0.87581 D69 1.14718 0.00000 0.00032 0.00010 0.00042 1.14760 D70 -3.01491 0.00000 0.00029 0.00011 0.00040 -3.01450 D71 1.15786 0.00000 0.00031 0.00011 0.00042 1.15827 D72 -3.10196 0.00000 0.00035 0.00011 0.00046 -3.10150 D73 -0.98086 0.00000 0.00032 0.00012 0.00044 -0.98042 D74 -0.59357 0.00000 0.00001 0.00014 0.00015 -0.59341 D75 1.53675 0.00000 0.00001 0.00015 0.00016 1.53690 D76 -2.72505 0.00000 -0.00002 0.00015 0.00013 -2.72492 D77 -2.73440 0.00000 0.00000 0.00014 0.00014 -2.73427 D78 -0.60409 0.00000 0.00000 0.00015 0.00014 -0.60395 D79 1.41730 0.00000 -0.00003 0.00015 0.00011 1.41741 D80 1.52597 0.00000 -0.00001 0.00016 0.00015 1.52611 D81 -2.62691 0.00000 -0.00001 0.00016 0.00015 -2.62676 D82 -0.60552 0.00000 -0.00004 0.00016 0.00012 -0.60540 D83 2.75438 0.00000 -0.00037 -0.00006 -0.00043 2.75395 D84 -1.49557 0.00000 -0.00041 -0.00005 -0.00047 -1.49604 D85 0.62219 0.00000 -0.00037 -0.00004 -0.00041 0.62178 D86 -1.39953 0.00000 -0.00046 -0.00019 -0.00065 -1.40018 D87 0.63370 0.00000 -0.00050 -0.00018 -0.00068 0.63302 D88 2.75147 0.00000 -0.00046 -0.00017 -0.00063 2.75084 D89 0.64044 0.00000 -0.00048 -0.00017 -0.00065 0.63979 D90 2.67368 0.00000 -0.00052 -0.00016 -0.00069 2.67299 D91 -1.49174 0.00000 -0.00048 -0.00015 -0.00063 -1.49238 D92 0.98292 0.00000 0.00038 0.00008 0.00046 0.98338 D93 3.00635 0.00000 0.00034 0.00006 0.00040 3.00674 D94 -1.13815 0.00000 0.00032 0.00011 0.00043 -1.13771 D95 -1.14800 0.00000 0.00036 0.00009 0.00045 -1.14755 D96 0.87543 0.00000 0.00032 0.00007 0.00039 0.87581 D97 3.01412 0.00000 0.00030 0.00012 0.00042 3.01454 D98 3.10108 0.00000 0.00040 0.00009 0.00049 3.10156 D99 -1.15868 0.00000 0.00036 0.00006 0.00042 -1.15826 D100 0.98001 0.00000 0.00034 0.00012 0.00046 0.98047 D101 0.59228 0.00000 -0.00022 -0.00018 -0.00040 0.59188 D102 2.72373 0.00000 -0.00032 -0.00003 -0.00035 2.72338 D103 -1.53820 0.00000 -0.00029 -0.00001 -0.00030 -1.53850 D104 -1.52727 0.00000 -0.00025 -0.00015 -0.00039 -1.52767 D105 0.60418 0.00000 -0.00034 0.00000 -0.00034 0.60384 D106 2.62543 0.00000 -0.00032 0.00003 -0.00029 2.62514 D107 2.73317 0.00000 -0.00026 -0.00014 -0.00040 2.73277 D108 -1.41857 0.00000 -0.00036 0.00001 -0.00035 -1.41891 D109 0.60269 0.00000 -0.00033 0.00003 -0.00030 0.60239 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002519 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-4.542217D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564434 0.779028 0.620954 2 6 0 0.769434 0.626281 0.570543 3 6 0 -0.844359 -0.706461 0.898669 4 1 0 -1.239440 -0.903810 1.909552 5 6 0 0.726739 -0.886344 0.839362 6 1 0 1.141246 -1.176408 1.819620 7 6 0 -1.620662 1.757148 0.313219 8 1 0 -1.864291 2.377652 1.198361 9 1 0 -1.280144 2.463078 -0.470892 10 6 0 -2.872787 0.984871 -0.161747 11 1 0 -3.516617 1.650955 -0.762728 12 1 0 -3.471858 0.678634 0.716550 13 6 0 -2.496269 -0.261048 -0.983853 14 1 0 -3.407962 -0.706960 -1.420887 15 1 0 -1.862347 0.050521 -1.837273 16 6 0 -1.745319 -1.330300 -0.162644 17 1 0 -2.471590 -2.010194 0.318797 18 1 0 -1.142610 -1.962778 -0.849047 19 6 0 1.993278 1.343370 0.176814 20 1 0 2.435029 1.886564 1.035637 21 1 0 1.763684 2.113549 -0.586919 22 6 0 3.000582 0.312161 -0.381560 23 1 0 3.732708 0.820485 -1.033430 24 1 0 3.577364 -0.128731 0.453322 25 6 0 2.293377 -0.809659 -1.163458 26 1 0 1.685825 -0.355887 -1.971057 27 1 0 3.046392 -1.446434 -1.661950 28 6 0 1.382068 -1.688337 -0.280775 29 1 0 0.602723 -2.161301 -0.915904 30 1 0 1.968621 -2.519659 0.150915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343531 0.000000 3 C 1.536933 2.118536 0.000000 4 H 2.224424 2.858268 1.103141 0.000000 5 C 2.118559 1.536920 1.582474 2.238631 0.000000 6 H 2.858299 2.224439 2.238666 2.397928 1.103113 7 C 1.472086 2.656621 2.648541 3.126389 3.574237 8 H 2.139773 3.224587 3.262182 3.415292 4.182820 9 H 2.130820 2.942648 3.480170 4.123603 4.118613 10 C 2.446117 3.732373 2.845981 3.244259 4.178547 11 H 3.374940 4.604107 3.931744 4.342055 5.197177 12 H 2.910727 4.244127 2.975803 2.985142 4.482460 13 C 2.718300 3.724019 2.543833 3.219403 3.755381 14 H 3.803015 4.816011 3.457224 3.979078 4.715576 15 H 2.873706 3.613219 3.015742 3.916307 3.839982 16 C 2.541216 3.269519 1.525545 2.175271 2.704105 17 H 3.392389 4.185524 2.164221 2.296254 3.429772 18 H 3.164283 3.517723 2.172969 2.956461 2.739325 19 C 2.656620 1.472084 3.574222 4.301472 2.648531 20 H 3.224185 2.139820 4.182932 4.695916 3.262790 21 H 2.942793 2.130778 4.118412 4.935137 3.479783 22 C 3.732604 2.446057 4.178534 4.970469 2.845598 23 H 4.604794 3.375120 5.197510 6.029642 3.931471 24 H 4.243420 2.910027 4.481489 5.091459 2.974738 25 C 3.724933 2.718655 3.756115 4.683273 2.543919 26 H 3.615276 2.874745 3.841882 4.890452 3.016569 27 H 4.816886 3.803250 4.716171 5.605214 3.457030 28 C 3.269537 2.541166 2.704097 3.505042 1.525568 29 H 3.517061 3.163531 2.739211 3.599729 2.172983 30 H 4.185527 3.392798 3.429239 3.999429 2.164243 6 7 8 9 10 6 H 0.000000 7 C 4.301527 0.000000 8 H 4.695802 1.108087 0.000000 9 H 4.935122 1.108656 1.770574 0.000000 10 C 4.970855 1.545905 2.192441 2.194807 0.000000 11 H 6.029775 2.182564 2.665359 2.397190 1.104248 12 H 5.093002 2.180091 2.388111 3.065594 1.106378 13 C 4.682826 2.553860 3.481981 3.027037 1.539461 14 H 5.605047 3.503340 4.331074 3.934366 2.175807 15 H 4.888742 2.756013 3.824999 2.833088 2.168269 16 C 3.505041 3.126391 3.951631 3.834203 2.575111 17 H 4.000031 3.862250 4.516152 4.696095 3.059786 18 H 3.599466 3.926480 4.853043 4.444110 3.486334 19 C 3.126348 3.640107 4.122394 3.519739 4.890985 20 H 3.416183 4.121561 4.330335 4.050248 5.515405 21 H 4.123430 3.520094 4.052058 3.066027 4.790778 22 C 3.243172 4.891482 5.516285 4.791559 5.915854 23 H 4.340870 5.599051 6.223509 5.305021 6.664790 24 H 2.983131 5.531333 6.037272 5.582744 6.574410 25 C 3.218798 4.908031 5.746594 4.894947 5.559947 26 H 3.916511 4.540451 5.488240 4.358215 5.084505 27 H 3.977917 5.995466 6.849804 5.951623 6.572559 28 C 2.175253 4.608751 5.409155 4.935358 5.026331 29 H 2.956875 4.669949 5.581968 5.012794 4.748297 30 H 2.296399 5.585730 6.306506 5.980701 5.984875 11 12 13 14 15 11 H 0.000000 12 H 1.770784 0.000000 13 C 2.178477 2.173971 0.000000 14 H 2.450457 2.548056 1.104997 0.000000 15 H 2.540205 3.083353 1.107817 1.770898 0.000000 16 C 3.519300 2.791009 1.543246 2.176260 2.173648 17 H 3.958003 2.896297 2.181059 2.366793 3.044070 18 H 4.324629 3.854030 2.178634 2.652527 2.355416 19 C 5.597882 5.531808 4.906866 5.994155 4.538045 20 H 6.221874 6.037567 5.745283 6.848461 5.485628 21 H 5.303440 5.582912 4.893206 5.949512 4.355177 22 C 6.664198 6.575152 5.559379 6.571776 5.082877 23 H 7.301758 7.415411 6.322367 7.312481 5.704704 24 H 7.414218 7.100187 6.242755 7.255466 5.905033 25 C 6.322280 6.243987 4.824307 5.708071 4.296973 26 H 5.705513 5.907213 4.298078 5.135427 3.573877 27 H 7.312694 7.256773 5.708418 6.501047 5.134913 28 C 5.948131 5.491612 4.192012 5.020691 3.996566 29 H 5.614777 5.228035 3.635839 4.296011 3.437681 30 H 6.951014 6.336232 5.130718 5.887622 5.023449 16 17 18 19 20 16 C 0.000000 17 H 1.105220 0.000000 18 H 1.111052 1.769829 0.000000 19 C 4.608779 5.585839 4.670845 0.000000 20 H 5.409196 6.306623 5.582917 1.108052 0.000000 21 H 4.934896 5.980227 5.013152 1.108683 1.770569 22 C 5.026846 5.985691 4.749729 1.545910 2.192497 23 H 5.949195 6.952307 5.616874 2.182594 2.664871 24 H 5.491278 6.336233 5.228580 2.180107 2.388605 25 C 4.193299 5.132570 3.637931 2.553805 3.482198 26 H 3.999074 5.026357 3.441083 2.755967 3.824932 27 H 5.022141 5.889763 4.298274 3.503300 4.331237 28 C 3.150031 3.913280 2.602354 3.126374 3.952415 29 H 2.602166 3.316432 1.757859 3.925607 4.852944 30 H 3.912320 4.472496 3.315087 3.863194 4.518304 21 22 23 24 25 21 H 0.000000 22 C 2.194787 0.000000 23 H 2.397591 1.104235 0.000000 24 H 3.065837 1.106387 1.770755 0.000000 25 C 3.026238 1.539475 2.178520 2.173997 0.000000 26 H 2.831963 2.168265 2.540221 3.083364 1.107810 27 H 3.933765 2.175810 2.450507 2.548067 1.104993 28 C 3.833235 2.575216 3.519401 2.791164 1.543272 29 H 4.441892 3.486153 4.324542 3.854167 2.178653 30 H 4.696064 3.060666 3.958691 2.897592 2.181087 26 27 28 29 30 26 H 0.000000 27 H 1.770870 0.000000 28 C 2.173648 2.176267 0.000000 29 H 2.354990 2.653137 1.111063 0.000000 30 H 3.043788 2.366407 1.105214 1.769802 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.671899 0.817004 0.480995 2 6 0 0.671632 0.816990 0.480710 3 6 0 -0.791245 -0.616468 1.022361 4 1 0 -1.198760 -0.673500 2.045884 5 6 0 0.791229 -0.616442 1.022089 6 1 0 1.199168 -0.673494 2.045411 7 6 0 -1.820285 1.591168 -0.017922 8 1 0 -2.165752 2.327937 0.734196 9 1 0 -1.533237 2.179244 -0.912846 10 6 0 -2.957865 0.602838 -0.362794 11 1 0 -3.650391 1.068308 -1.086057 12 1 0 -3.550575 0.391352 0.547174 13 6 0 -2.411694 -0.717432 -0.935964 14 1 0 -3.249819 -1.339871 -1.298091 15 1 0 -1.785919 -0.492113 -1.821907 16 6 0 -1.575188 -1.524077 0.079510 17 1 0 -2.236884 -2.187141 0.666039 18 1 0 -0.879275 -2.194059 -0.469367 19 6 0 1.819822 1.591231 -0.018533 20 1 0 2.164583 2.329066 0.732813 21 1 0 1.532790 2.178089 -0.914293 22 6 0 2.957988 0.603045 -0.361904 23 1 0 3.651367 1.068512 -1.084331 24 1 0 3.549612 0.391729 0.548820 25 6 0 2.412612 -0.717351 -0.935577 26 1 0 1.787958 -0.492183 -1.822341 27 1 0 3.251228 -1.339769 -1.296587 28 6 0 1.574843 -1.524007 0.078887 29 1 0 0.878583 -2.192928 -0.470867 30 1 0 2.235612 -2.188173 0.665202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7386448 0.7181359 0.6063853 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3052963030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000004 0.000032 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.108344000267E-01 A.U. after 8 cycles NFock= 7 Conv=0.33D-08 -V/T= 1.0002 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 0.000001162 -0.000004544 -0.000008305 2 6 -0.000004733 0.000011091 0.000008004 3 6 0.000004142 0.000002050 0.000015078 4 1 -0.000000624 -0.000000206 -0.000003901 5 6 -0.000000890 -0.000002059 -0.000024243 6 1 0.000001948 0.000000331 0.000007434 7 6 0.000003935 0.000003613 0.000008040 8 1 0.000002841 0.000000693 -0.000002682 9 1 -0.000000392 -0.000002659 -0.000001073 10 6 -0.000005444 0.000002193 -0.000001975 11 1 -0.000000180 -0.000001541 0.000003118 12 1 -0.000000690 -0.000000052 0.000000224 13 6 -0.000003681 -0.000000181 -0.000004212 14 1 0.000002275 0.000000668 -0.000000047 15 1 -0.000000708 -0.000000990 -0.000000141 16 6 0.000003944 -0.000005870 -0.000005511 17 1 -0.000001325 -0.000002110 -0.000000160 18 1 -0.000002147 0.000002986 0.000001547 19 6 -0.000000878 -0.000005227 -0.000017807 20 1 0.000003664 0.000000967 0.000007455 21 1 0.000003548 -0.000004107 0.000006194 22 6 -0.000002121 -0.000002752 0.000004108 23 1 -0.000001633 0.000000783 -0.000002527 24 1 -0.000002086 0.000001057 -0.000001335 25 6 -0.000001462 0.000002792 0.000005520 26 1 -0.000000209 0.000001111 -0.000000053 27 1 0.000000180 0.000000403 0.000000606 28 6 -0.000006360 -0.000001323 -0.000000814 29 1 0.000005685 0.000004180 0.000005096 30 1 0.000002239 -0.000001297 0.000002360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024243 RMS 0.000004975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008681 RMS 0.000001978 Search for a local minimum. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.97D-08 DEPred=-4.54D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.06D-03 DXMaxT set to 3.51D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00245 0.00393 0.00492 0.00742 Eigenvalues --- 0.01201 0.01356 0.02133 0.02236 0.02535 Eigenvalues --- 0.02564 0.02850 0.03211 0.03794 0.03889 Eigenvalues --- 0.04139 0.04182 0.04669 0.04713 0.04832 Eigenvalues --- 0.04861 0.05054 0.05221 0.05418 0.05589 Eigenvalues --- 0.05906 0.05978 0.06979 0.07054 0.07287 Eigenvalues --- 0.07832 0.08130 0.08134 0.08237 0.08297 Eigenvalues --- 0.08388 0.08560 0.08666 0.08907 0.08948 Eigenvalues --- 0.08995 0.09294 0.10888 0.11825 0.12179 Eigenvalues --- 0.12195 0.13047 0.17926 0.18679 0.18867 Eigenvalues --- 0.20697 0.21668 0.23791 0.23888 0.25747 Eigenvalues --- 0.27132 0.27255 0.27298 0.27512 0.28487 Eigenvalues --- 0.29268 0.29621 0.30506 0.31943 0.32516 Eigenvalues --- 0.32652 0.32732 0.32805 0.32813 0.32834 Eigenvalues --- 0.32872 0.32985 0.33012 0.33083 0.33118 Eigenvalues --- 0.33141 0.33204 0.33211 0.33327 0.33343 Eigenvalues --- 0.34183 0.34392 0.37235 0.50150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.89058619D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19727 -0.17387 -0.06799 0.06638 -0.02179 Iteration 1 RMS(Cart)= 0.00016600 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53891 0.00000 0.00000 0.00000 0.00000 2.53890 R2 2.90438 0.00000 -0.00001 0.00001 0.00000 2.90438 R3 2.78184 0.00000 0.00001 -0.00002 0.00000 2.78184 R4 2.90436 0.00000 -0.00001 0.00000 0.00000 2.90435 R5 2.78184 0.00000 -0.00001 0.00001 0.00000 2.78184 R6 2.08464 0.00000 0.00002 -0.00001 0.00000 2.08464 R7 2.99044 0.00000 0.00000 -0.00001 -0.00001 2.99043 R8 2.88286 0.00001 -0.00001 0.00003 0.00002 2.88288 R9 2.08458 0.00001 -0.00001 0.00002 0.00001 2.08459 R10 2.88290 -0.00001 0.00001 -0.00004 -0.00002 2.88288 R11 2.09398 0.00000 -0.00001 -0.00001 -0.00001 2.09397 R12 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 R13 2.92134 0.00001 0.00000 0.00002 0.00002 2.92136 R14 2.08673 0.00000 -0.00001 0.00000 -0.00001 2.08671 R15 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 R16 2.90916 0.00000 0.00000 0.00002 0.00002 2.90918 R17 2.08814 0.00000 -0.00001 0.00000 -0.00001 2.08813 R18 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 R19 2.91631 0.00000 0.00002 0.00000 0.00002 2.91633 R20 2.08856 0.00000 0.00000 0.00000 0.00001 2.08857 R21 2.09958 0.00000 -0.00001 -0.00001 -0.00002 2.09957 R22 2.09392 0.00001 0.00002 0.00002 0.00004 2.09395 R23 2.09511 -0.00001 -0.00003 -0.00001 -0.00004 2.09507 R24 2.92135 -0.00001 0.00000 -0.00002 -0.00002 2.92133 R25 2.08670 0.00000 0.00001 0.00000 0.00001 2.08671 R26 2.09077 0.00000 0.00000 -0.00001 -0.00001 2.09076 R27 2.90919 -0.00001 0.00000 -0.00002 -0.00002 2.90916 R28 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 R29 2.08813 0.00000 0.00001 0.00000 0.00000 2.08814 R30 2.91636 0.00000 -0.00002 0.00000 -0.00002 2.91634 R31 2.09960 -0.00001 -0.00001 -0.00002 -0.00004 2.09957 R32 2.08855 0.00000 0.00001 0.00001 0.00002 2.08857 A1 1.64859 0.00000 0.00000 0.00001 0.00001 1.64860 A2 2.46553 0.00000 -0.00002 0.00000 -0.00002 2.46551 A3 2.15232 0.00000 0.00002 -0.00001 0.00001 2.15233 A4 1.64863 0.00000 0.00000 -0.00001 -0.00001 1.64862 A5 2.46553 0.00001 0.00002 0.00004 0.00006 2.46559 A6 2.15232 -0.00001 -0.00001 -0.00002 -0.00003 2.15229 A7 1.98638 0.00000 0.00001 0.00001 0.00002 1.98639 A8 1.49299 0.00000 0.00000 -0.00001 -0.00001 1.49298 A9 1.95746 0.00000 -0.00001 0.00000 -0.00001 1.95745 A10 1.94935 0.00000 -0.00002 0.00001 -0.00001 1.94934 A11 1.93140 0.00000 0.00001 -0.00001 0.00000 1.93141 A12 2.11038 0.00000 0.00001 -0.00001 0.00001 2.11039 A13 1.49298 0.00000 0.00000 0.00001 0.00001 1.49299 A14 1.98645 0.00000 0.00002 -0.00003 -0.00002 1.98643 A15 1.95739 0.00000 0.00001 0.00001 0.00002 1.95741 A16 1.94943 0.00000 -0.00001 0.00000 -0.00002 1.94941 A17 2.11035 0.00000 0.00002 0.00001 0.00003 2.11037 A18 1.93138 0.00000 -0.00002 0.00000 -0.00002 1.93136 A19 1.94211 0.00000 0.00002 0.00000 0.00002 1.94213 A20 1.92896 0.00000 -0.00001 -0.00001 -0.00002 1.92894 A21 1.88962 0.00000 -0.00002 -0.00001 -0.00002 1.88960 A22 1.85035 0.00000 0.00000 0.00000 0.00000 1.85036 A23 1.92526 0.00000 0.00001 0.00002 0.00003 1.92529 A24 1.92791 0.00000 0.00000 -0.00001 -0.00001 1.92790 A25 1.91572 0.00000 0.00002 0.00000 0.00002 1.91574 A26 1.91022 0.00000 0.00001 0.00000 0.00001 1.91022 A27 1.95011 0.00000 -0.00004 0.00000 -0.00004 1.95007 A28 1.85804 0.00000 -0.00001 -0.00001 -0.00002 1.85802 A29 1.91787 0.00000 0.00002 0.00001 0.00002 1.91789 A30 1.90959 0.00000 0.00000 0.00000 0.00001 1.90960 A31 1.91347 0.00000 0.00001 0.00001 0.00002 1.91350 A32 1.90046 0.00000 0.00000 0.00000 0.00000 1.90047 A33 1.97750 0.00000 -0.00002 0.00000 -0.00002 1.97748 A34 1.85556 0.00000 -0.00001 -0.00001 -0.00001 1.85555 A35 1.90958 0.00000 0.00001 0.00000 0.00000 1.90959 A36 1.90324 0.00000 0.00001 -0.00001 0.00000 1.90323 A37 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A38 1.91410 0.00000 0.00000 0.00001 0.00001 1.91410 A39 1.92007 0.00000 0.00000 0.00001 0.00001 1.92008 A40 1.91587 0.00000 -0.00001 -0.00001 -0.00002 1.91584 A41 1.90671 0.00000 0.00001 -0.00001 0.00000 1.90672 A42 1.84980 0.00000 0.00000 0.00000 0.00000 1.84980 A43 1.94222 0.00000 -0.00003 -0.00001 -0.00004 1.94218 A44 1.92888 0.00000 0.00003 0.00002 0.00005 1.92893 A45 1.88955 0.00000 0.00000 0.00001 0.00001 1.88956 A46 1.85036 0.00000 0.00000 0.00000 0.00000 1.85036 A47 1.92537 0.00000 -0.00004 -0.00001 -0.00004 1.92532 A48 1.92785 0.00000 0.00003 -0.00001 0.00002 1.92787 A49 1.91577 0.00000 -0.00001 -0.00001 -0.00002 1.91575 A50 1.91023 0.00000 -0.00002 0.00001 -0.00001 1.91022 A51 1.95003 0.00000 0.00004 -0.00001 0.00003 1.95006 A52 1.85800 0.00000 0.00001 0.00002 0.00002 1.85802 A53 1.91792 0.00000 -0.00002 -0.00001 -0.00003 1.91789 A54 1.90960 0.00000 0.00000 0.00000 0.00001 1.90961 A55 1.90045 0.00000 -0.00001 0.00000 -0.00001 1.90044 A56 1.91347 0.00000 -0.00001 -0.00001 -0.00002 1.91345 A57 1.97759 0.00000 0.00001 0.00001 0.00002 1.97760 A58 1.85553 0.00000 0.00001 0.00000 0.00001 1.85554 A59 1.90321 0.00000 0.00000 0.00001 0.00001 1.90322 A60 1.90957 0.00000 0.00000 0.00000 0.00000 1.90956 A61 1.95444 0.00000 0.00000 -0.00002 -0.00002 1.95441 A62 1.92005 0.00000 0.00000 -0.00001 -0.00001 1.92004 A63 1.91411 0.00000 -0.00002 0.00001 -0.00001 1.91410 A64 1.90670 0.00000 0.00003 -0.00001 0.00001 1.90671 A65 1.91588 0.00000 -0.00002 0.00003 0.00001 1.91589 A66 1.84975 0.00000 0.00001 0.00001 0.00002 1.84977 D1 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D2 2.93019 0.00000 0.00007 0.00003 0.00010 2.93028 D3 -2.93003 0.00000 0.00002 -0.00001 0.00000 -2.93003 D4 0.00021 0.00000 0.00009 0.00001 0.00011 0.00031 D5 1.95069 0.00000 -0.00002 0.00001 0.00000 1.95069 D6 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D7 -2.12308 0.00000 -0.00001 0.00001 0.00000 -2.12308 D8 -1.34883 0.00000 -0.00004 0.00003 -0.00001 -1.34885 D9 2.98371 0.00000 -0.00002 0.00001 0.00000 2.98370 D10 0.86058 0.00000 -0.00003 0.00002 -0.00001 0.86057 D11 -1.62036 0.00000 0.00008 0.00021 0.00029 -1.62007 D12 0.43059 0.00000 0.00009 0.00020 0.00029 0.43089 D13 2.54428 0.00000 0.00007 0.00018 0.00026 2.54454 D14 1.77452 0.00000 0.00011 0.00019 0.00030 1.77483 D15 -2.45771 0.00000 0.00012 0.00019 0.00030 -2.45740 D16 -0.34402 0.00000 0.00010 0.00016 0.00027 -0.34375 D17 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D18 -1.95068 0.00000 0.00002 0.00000 0.00002 -1.95066 D19 2.12312 0.00000 0.00003 0.00002 0.00005 2.12317 D20 -2.98380 0.00000 -0.00006 -0.00003 -0.00009 -2.98389 D21 1.34865 0.00000 -0.00004 -0.00003 -0.00007 1.34858 D22 -0.86073 0.00000 -0.00004 -0.00001 -0.00005 -0.86077 D23 1.61863 0.00000 0.00009 0.00003 0.00012 1.61875 D24 -0.43234 0.00000 0.00008 0.00002 0.00010 -0.43224 D25 -2.54586 0.00000 0.00003 0.00002 0.00004 -2.54582 D26 -1.77594 0.00000 0.00019 0.00006 0.00025 -1.77569 D27 2.45627 0.00000 0.00018 0.00006 0.00024 2.45651 D28 0.34275 0.00000 0.00012 0.00005 0.00018 0.34293 D29 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D30 1.98758 0.00000 0.00001 -0.00003 -0.00002 1.98756 D31 -1.97593 0.00000 -0.00002 -0.00003 -0.00004 -1.97597 D32 -1.98759 0.00000 -0.00002 -0.00001 -0.00002 -1.98761 D33 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D34 2.31971 0.00000 -0.00003 -0.00003 -0.00006 2.31965 D35 1.97594 0.00000 -0.00001 -0.00001 -0.00002 1.97592 D36 -2.31962 0.00000 0.00000 -0.00004 -0.00004 -2.31966 D37 0.00005 0.00000 -0.00003 -0.00003 -0.00006 0.00000 D38 -0.30849 0.00000 -0.00002 -0.00020 -0.00022 -0.30870 D39 -2.43981 0.00000 -0.00001 -0.00019 -0.00020 -2.44001 D40 1.81537 0.00000 0.00000 -0.00020 -0.00020 1.81517 D41 1.93029 0.00000 -0.00001 -0.00019 -0.00020 1.93009 D42 -0.20104 0.00000 0.00000 -0.00019 -0.00018 -0.20122 D43 -2.22904 0.00000 0.00001 -0.00020 -0.00019 -2.22923 D44 -2.02582 0.00000 -0.00002 -0.00019 -0.00021 -2.02602 D45 2.12604 0.00000 -0.00001 -0.00018 -0.00019 2.12585 D46 0.09804 0.00000 -0.00001 -0.00019 -0.00019 0.09785 D47 0.31002 0.00000 -0.00004 -0.00005 -0.00009 0.30993 D48 -1.81384 0.00000 -0.00008 -0.00001 -0.00008 -1.81392 D49 2.44141 0.00000 -0.00008 -0.00002 -0.00010 2.44131 D50 2.02727 0.00000 -0.00003 -0.00002 -0.00005 2.02722 D51 -0.09659 0.00000 -0.00006 0.00002 -0.00005 -0.09663 D52 -2.12453 0.00000 -0.00007 0.00001 -0.00006 -2.12458 D53 -1.92878 0.00000 -0.00005 -0.00001 -0.00007 -1.92885 D54 2.23055 0.00000 -0.00009 0.00003 -0.00006 2.23049 D55 0.20261 0.00000 -0.00009 0.00002 -0.00008 0.20253 D56 -2.75264 0.00000 -0.00013 -0.00018 -0.00031 -2.75295 D57 1.49734 0.00000 -0.00014 -0.00017 -0.00031 1.49703 D58 -0.62052 0.00000 -0.00013 -0.00017 -0.00029 -0.62081 D59 1.40164 0.00000 -0.00015 -0.00019 -0.00034 1.40130 D60 -0.63157 0.00000 -0.00016 -0.00018 -0.00033 -0.63191 D61 -2.74942 0.00000 -0.00014 -0.00018 -0.00032 -2.74974 D62 -0.63830 0.00000 -0.00015 -0.00020 -0.00035 -0.63865 D63 -2.67151 0.00000 -0.00016 -0.00019 -0.00035 -2.67186 D64 1.49382 0.00000 -0.00014 -0.00019 -0.00034 1.49349 D65 -3.00669 0.00000 0.00008 0.00000 0.00009 -3.00661 D66 -0.98329 0.00000 0.00008 0.00000 0.00009 -0.98320 D67 1.13780 0.00000 0.00008 0.00000 0.00008 1.13787 D68 -0.87581 0.00000 0.00009 0.00001 0.00010 -0.87570 D69 1.14760 0.00000 0.00009 0.00001 0.00011 1.14771 D70 -3.01450 0.00000 0.00009 0.00000 0.00009 -3.01441 D71 1.15827 0.00000 0.00010 0.00000 0.00010 1.15838 D72 -3.10150 0.00000 0.00010 0.00001 0.00010 -3.10140 D73 -0.98042 0.00000 0.00010 0.00000 0.00009 -0.98033 D74 -0.59341 0.00000 -0.00001 0.00020 0.00019 -0.59322 D75 1.53690 0.00000 -0.00001 0.00020 0.00019 1.53709 D76 -2.72492 0.00000 -0.00001 0.00019 0.00017 -2.72475 D77 -2.73427 0.00000 -0.00001 0.00018 0.00017 -2.73410 D78 -0.60395 0.00000 -0.00002 0.00018 0.00017 -0.60378 D79 1.41741 0.00000 -0.00002 0.00017 0.00015 1.41756 D80 1.52611 0.00000 -0.00001 0.00020 0.00018 1.52629 D81 -2.62676 0.00000 -0.00002 0.00020 0.00018 -2.62658 D82 -0.60540 0.00000 -0.00002 0.00019 0.00016 -0.60523 D83 2.75395 0.00000 -0.00014 -0.00007 -0.00021 2.75374 D84 -1.49604 0.00000 -0.00015 -0.00005 -0.00020 -1.49624 D85 0.62178 0.00000 -0.00013 -0.00005 -0.00018 0.62160 D86 -1.40018 0.00000 -0.00020 -0.00008 -0.00028 -1.40046 D87 0.63302 0.00000 -0.00021 -0.00006 -0.00027 0.63275 D88 2.75084 0.00000 -0.00019 -0.00006 -0.00025 2.75059 D89 0.63979 0.00000 -0.00020 -0.00009 -0.00029 0.63950 D90 2.67299 0.00000 -0.00021 -0.00007 -0.00028 2.67271 D91 -1.49238 0.00000 -0.00019 -0.00007 -0.00026 -1.49264 D92 0.98338 0.00000 0.00006 -0.00001 0.00005 0.98343 D93 3.00674 0.00000 0.00006 -0.00002 0.00004 3.00679 D94 -1.13771 0.00000 0.00006 -0.00003 0.00003 -1.13768 D95 -1.14755 0.00000 0.00007 0.00001 0.00008 -1.14747 D96 0.87581 0.00000 0.00007 0.00000 0.00007 0.87588 D97 3.01454 0.00000 0.00007 0.00000 0.00006 3.01460 D98 3.10156 0.00000 0.00007 -0.00001 0.00006 3.10163 D99 -1.15826 0.00000 0.00007 -0.00002 0.00005 -1.15821 D100 0.98047 0.00000 0.00007 -0.00002 0.00005 0.98051 D101 0.59188 0.00000 0.00002 0.00008 0.00010 0.59198 D102 2.72338 0.00000 0.00005 0.00004 0.00008 2.72347 D103 -1.53850 0.00000 0.00006 0.00006 0.00012 -1.53838 D104 -1.52767 0.00000 0.00003 0.00007 0.00010 -1.52757 D105 0.60384 0.00000 0.00005 0.00003 0.00008 0.60392 D106 2.62514 0.00000 0.00007 0.00005 0.00012 2.62526 D107 2.73277 0.00000 0.00002 0.00006 0.00009 2.73286 D108 -1.41891 0.00000 0.00004 0.00002 0.00007 -1.41884 D109 0.60239 0.00000 0.00006 0.00004 0.00010 0.60250 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-6.187870D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3435 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5369 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4721 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5369 -DE/DX = 0.0 ! ! R5 R(2,19) 1.4721 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1031 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5825 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5255 -DE/DX = 0.0 ! ! R9 R(5,6) 1.1031 -DE/DX = 0.0 ! ! R10 R(5,28) 1.5256 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1081 -DE/DX = 0.0 ! ! R12 R(7,9) 1.1087 -DE/DX = 0.0 ! ! R13 R(7,10) 1.5459 -DE/DX = 0.0 ! ! R14 R(10,11) 1.1042 -DE/DX = 0.0 ! ! R15 R(10,12) 1.1064 -DE/DX = 0.0 ! ! R16 R(10,13) 1.5395 -DE/DX = 0.0 ! ! R17 R(13,14) 1.105 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1078 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5432 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1052 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1111 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1081 -DE/DX = 0.0 ! ! R23 R(19,21) 1.1087 -DE/DX = 0.0 ! ! R24 R(19,22) 1.5459 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1042 -DE/DX = 0.0 ! ! R26 R(22,24) 1.1064 -DE/DX = 0.0 ! ! R27 R(22,25) 1.5395 -DE/DX = 0.0 ! ! R28 R(25,26) 1.1078 -DE/DX = 0.0 ! ! R29 R(25,27) 1.105 -DE/DX = 0.0 ! ! R30 R(25,28) 1.5433 -DE/DX = 0.0 ! ! R31 R(28,29) 1.1111 -DE/DX = 0.0 ! ! R32 R(28,30) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,3) 94.4574 -DE/DX = 0.0 ! ! A2 A(2,1,7) 141.2643 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.3188 -DE/DX = 0.0 ! ! A4 A(1,2,5) 94.4593 -DE/DX = 0.0 ! ! A5 A(1,2,19) 141.2645 -DE/DX = 0.0 ! ! A6 A(5,2,19) 123.3191 -DE/DX = 0.0 ! ! A7 A(1,3,4) 113.811 -DE/DX = 0.0 ! ! A8 A(1,3,5) 85.542 -DE/DX = 0.0 ! ! A9 A(1,3,16) 112.154 -DE/DX = 0.0 ! ! A10 A(4,3,5) 111.6894 -DE/DX = 0.0 ! ! A11 A(4,3,16) 110.6613 -DE/DX = 0.0 ! ! A12 A(5,3,16) 120.916 -DE/DX = 0.0 ! ! A13 A(2,5,3) 85.5413 -DE/DX = 0.0 ! ! A14 A(2,5,6) 113.8149 -DE/DX = 0.0 ! ! A15 A(2,5,28) 112.1501 -DE/DX = 0.0 ! ! A16 A(3,5,6) 111.6938 -DE/DX = 0.0 ! ! A17 A(3,5,28) 120.914 -DE/DX = 0.0 ! ! A18 A(6,5,28) 110.66 -DE/DX = 0.0 ! ! A19 A(1,7,8) 111.2748 -DE/DX = 0.0 ! ! A20 A(1,7,9) 110.5212 -DE/DX = 0.0 ! ! A21 A(1,7,10) 108.2671 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.0175 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.3092 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.461 -DE/DX = 0.0 ! ! A25 A(7,10,11) 109.7626 -DE/DX = 0.0 ! ! A26 A(7,10,12) 109.4475 -DE/DX = 0.0 ! ! A27 A(7,10,13) 111.733 -DE/DX = 0.0 ! ! A28 A(11,10,12) 106.4577 -DE/DX = 0.0 ! ! A29 A(11,10,13) 109.8858 -DE/DX = 0.0 ! ! A30 A(12,10,13) 109.4115 -DE/DX = 0.0 ! ! A31 A(10,13,14) 109.634 -DE/DX = 0.0 ! ! A32 A(10,13,15) 108.8884 -DE/DX = 0.0 ! ! A33 A(10,13,16) 113.3027 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.316 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.4111 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0474 -DE/DX = 0.0 ! ! A37 A(3,16,13) 111.978 -DE/DX = 0.0 ! ! A38 A(3,16,17) 109.6698 -DE/DX = 0.0 ! ! A39 A(3,16,18) 110.0117 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.771 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2466 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.9856 -DE/DX = 0.0 ! ! A43 A(2,19,20) 111.2809 -DE/DX = 0.0 ! ! A44 A(2,19,21) 110.5164 -DE/DX = 0.0 ! ! A45 A(2,19,22) 108.2631 -DE/DX = 0.0 ! ! A46 A(20,19,21) 106.0177 -DE/DX = 0.0 ! ! A47 A(20,19,22) 110.3154 -DE/DX = 0.0 ! ! A48 A(21,19,22) 110.4575 -DE/DX = 0.0 ! ! A49 A(19,22,23) 109.7654 -DE/DX = 0.0 ! ! A50 A(19,22,24) 109.448 -DE/DX = 0.0 ! ! A51 A(19,22,25) 111.7284 -DE/DX = 0.0 ! ! A52 A(23,22,24) 106.4554 -DE/DX = 0.0 ! ! A53 A(23,22,25) 109.8889 -DE/DX = 0.0 ! ! A54 A(24,22,25) 109.4121 -DE/DX = 0.0 ! ! A55 A(22,25,26) 108.8876 -DE/DX = 0.0 ! ! A56 A(22,25,27) 109.6336 -DE/DX = 0.0 ! ! A57 A(22,25,28) 113.3075 -DE/DX = 0.0 ! ! A58 A(26,25,27) 106.3143 -DE/DX = 0.0 ! ! A59 A(26,25,28) 109.046 -DE/DX = 0.0 ! ! A60 A(27,25,28) 109.4101 -DE/DX = 0.0 ! ! A61 A(5,28,25) 111.981 -DE/DX = 0.0 ! ! A62 A(5,28,29) 110.0106 -DE/DX = 0.0 ! ! A63 A(5,28,30) 109.6704 -DE/DX = 0.0 ! ! A64 A(25,28,29) 109.2457 -DE/DX = 0.0 ! ! A65 A(25,28,30) 109.7718 -DE/DX = 0.0 ! ! A66 A(29,28,30) 105.983 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.0028 -DE/DX = 0.0 ! ! D2 D(3,1,2,19) 167.8873 -DE/DX = 0.0 ! ! D3 D(7,1,2,5) -167.8783 -DE/DX = 0.0 ! ! D4 D(7,1,2,19) 0.0118 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 111.7664 -DE/DX = 0.0 ! ! D6 D(2,1,3,5) 0.0027 -DE/DX = 0.0 ! ! D7 D(2,1,3,16) -121.6437 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) -77.2825 -DE/DX = 0.0 ! ! D9 D(7,1,3,5) 170.9537 -DE/DX = 0.0 ! ! D10 D(7,1,3,16) 49.3074 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -92.8399 -DE/DX = 0.0 ! ! D12 D(2,1,7,9) 24.6713 -DE/DX = 0.0 ! ! D13 D(2,1,7,10) 145.7767 -DE/DX = 0.0 ! ! D14 D(3,1,7,8) 101.6727 -DE/DX = 0.0 ! ! D15 D(3,1,7,9) -140.8162 -DE/DX = 0.0 ! ! D16 D(3,1,7,10) -19.7107 -DE/DX = 0.0 ! ! D17 D(1,2,5,3) 0.0027 -DE/DX = 0.0 ! ! D18 D(1,2,5,6) -111.766 -DE/DX = 0.0 ! ! D19 D(1,2,5,28) 121.6459 -DE/DX = 0.0 ! ! D20 D(19,2,5,3) -170.9591 -DE/DX = 0.0 ! ! D21 D(19,2,5,6) 77.2722 -DE/DX = 0.0 ! ! D22 D(19,2,5,28) -49.3159 -DE/DX = 0.0 ! ! D23 D(1,2,19,20) 92.7409 -DE/DX = 0.0 ! ! D24 D(1,2,19,21) -24.7712 -DE/DX = 0.0 ! ! D25 D(1,2,19,22) -145.8669 -DE/DX = 0.0 ! ! D26 D(5,2,19,20) -101.7541 -DE/DX = 0.0 ! ! D27 D(5,2,19,21) 140.7338 -DE/DX = 0.0 ! ! D28 D(5,2,19,22) 19.6381 -DE/DX = 0.0 ! ! D29 D(1,3,5,2) -0.0024 -DE/DX = 0.0 ! ! D30 D(1,3,5,6) 113.8801 -DE/DX = 0.0 ! ! D31 D(1,3,5,28) -113.2125 -DE/DX = 0.0 ! ! D32 D(4,3,5,2) -113.8804 -DE/DX = 0.0 ! ! D33 D(4,3,5,6) 0.002 -DE/DX = 0.0 ! ! D34 D(4,3,5,28) 132.9095 -DE/DX = 0.0 ! ! D35 D(16,3,5,2) 113.2132 -DE/DX = 0.0 ! ! D36 D(16,3,5,6) -132.9044 -DE/DX = 0.0 ! ! D37 D(16,3,5,28) 0.003 -DE/DX = 0.0 ! ! D38 D(1,3,16,13) -17.6749 -DE/DX = 0.0 ! ! D39 D(1,3,16,17) -139.7911 -DE/DX = 0.0 ! ! D40 D(1,3,16,18) 104.0131 -DE/DX = 0.0 ! ! D41 D(4,3,16,13) 110.5976 -DE/DX = 0.0 ! ! D42 D(4,3,16,17) -11.5185 -DE/DX = 0.0 ! ! D43 D(4,3,16,18) -127.7144 -DE/DX = 0.0 ! ! D44 D(5,3,16,13) -116.0707 -DE/DX = 0.0 ! ! D45 D(5,3,16,17) 121.8132 -DE/DX = 0.0 ! ! D46 D(5,3,16,18) 5.6173 -DE/DX = 0.0 ! ! D47 D(2,5,28,25) 17.7627 -DE/DX = 0.0 ! ! D48 D(2,5,28,29) -103.9253 -DE/DX = 0.0 ! ! D49 D(2,5,28,30) 139.8824 -DE/DX = 0.0 ! ! D50 D(3,5,28,25) 116.154 -DE/DX = 0.0 ! ! D51 D(3,5,28,29) -5.534 -DE/DX = 0.0 ! ! D52 D(3,5,28,30) -121.7264 -DE/DX = 0.0 ! ! D53 D(6,5,28,25) -110.5109 -DE/DX = 0.0 ! ! D54 D(6,5,28,29) 127.8011 -DE/DX = 0.0 ! ! D55 D(6,5,28,30) 11.6088 -DE/DX = 0.0 ! ! D56 D(1,7,10,11) -157.7144 -DE/DX = 0.0 ! ! D57 D(1,7,10,12) 85.7911 -DE/DX = 0.0 ! ! D58 D(1,7,10,13) -35.5529 -DE/DX = 0.0 ! ! D59 D(8,7,10,11) 80.3081 -DE/DX = 0.0 ! ! D60 D(8,7,10,12) -36.1863 -DE/DX = 0.0 ! ! D61 D(8,7,10,13) -157.5304 -DE/DX = 0.0 ! ! D62 D(9,7,10,11) -36.5716 -DE/DX = 0.0 ! ! D63 D(9,7,10,12) -153.0661 -DE/DX = 0.0 ! ! D64 D(9,7,10,13) 85.5898 -DE/DX = 0.0 ! ! D65 D(7,10,13,14) -172.2709 -DE/DX = 0.0 ! ! D66 D(7,10,13,15) -56.3381 -DE/DX = 0.0 ! ! D67 D(7,10,13,16) 65.191 -DE/DX = 0.0 ! ! D68 D(11,10,13,14) -50.1801 -DE/DX = 0.0 ! ! D69 D(11,10,13,15) 65.7527 -DE/DX = 0.0 ! ! D70 D(11,10,13,16) -172.7182 -DE/DX = 0.0 ! ! D71 D(12,10,13,14) 66.3643 -DE/DX = 0.0 ! ! D72 D(12,10,13,15) -177.703 -DE/DX = 0.0 ! ! D73 D(12,10,13,16) -56.1739 -DE/DX = 0.0 ! ! D74 D(10,13,16,3) -34.0002 -DE/DX = 0.0 ! ! D75 D(10,13,16,17) 88.0581 -DE/DX = 0.0 ! ! D76 D(10,13,16,18) -156.1264 -DE/DX = 0.0 ! ! D77 D(14,13,16,3) -156.6619 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -34.6037 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 81.2118 -DE/DX = 0.0 ! ! D80 D(15,13,16,3) 87.4397 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -150.5021 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -34.6866 -DE/DX = 0.0 ! ! D83 D(2,19,22,23) 157.7896 -DE/DX = 0.0 ! ! D84 D(2,19,22,24) -85.7168 -DE/DX = 0.0 ! ! D85 D(2,19,22,25) 35.6253 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) -80.2242 -DE/DX = 0.0 ! ! D87 D(20,19,22,24) 36.2694 -DE/DX = 0.0 ! ! D88 D(20,19,22,25) 157.6115 -DE/DX = 0.0 ! ! D89 D(21,19,22,23) 36.6574 -DE/DX = 0.0 ! ! D90 D(21,19,22,24) 153.151 -DE/DX = 0.0 ! ! D91 D(21,19,22,25) -85.5069 -DE/DX = 0.0 ! ! D92 D(19,22,25,26) 56.3437 -DE/DX = 0.0 ! ! D93 D(19,22,25,27) 172.2738 -DE/DX = 0.0 ! ! D94 D(19,22,25,28) -65.1862 -DE/DX = 0.0 ! ! D95 D(23,22,25,26) -65.7497 -DE/DX = 0.0 ! ! D96 D(23,22,25,27) 50.1803 -DE/DX = 0.0 ! ! D97 D(23,22,25,28) 172.7203 -DE/DX = 0.0 ! ! D98 D(24,22,25,26) 177.7066 -DE/DX = 0.0 ! ! D99 D(24,22,25,27) -66.3634 -DE/DX = 0.0 ! ! D100 D(24,22,25,28) 56.1766 -DE/DX = 0.0 ! ! D101 D(22,25,28,5) 33.9123 -DE/DX = 0.0 ! ! D102 D(22,25,28,29) 156.0384 -DE/DX = 0.0 ! ! D103 D(22,25,28,30) -88.1494 -DE/DX = 0.0 ! ! D104 D(26,25,28,5) -87.5288 -DE/DX = 0.0 ! ! D105 D(26,25,28,29) 34.5974 -DE/DX = 0.0 ! ! D106 D(26,25,28,30) 150.4096 -DE/DX = 0.0 ! ! D107 D(27,25,28,5) 156.5762 -DE/DX = 0.0 ! ! D108 D(27,25,28,29) -81.2977 -DE/DX = 0.0 ! ! D109 D(27,25,28,30) 34.5145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564434 0.779028 0.620954 2 6 0 0.769434 0.626281 0.570543 3 6 0 -0.844359 -0.706461 0.898669 4 1 0 -1.239440 -0.903810 1.909552 5 6 0 0.726739 -0.886344 0.839362 6 1 0 1.141246 -1.176408 1.819620 7 6 0 -1.620662 1.757148 0.313219 8 1 0 -1.864291 2.377652 1.198361 9 1 0 -1.280144 2.463078 -0.470892 10 6 0 -2.872787 0.984871 -0.161747 11 1 0 -3.516617 1.650955 -0.762728 12 1 0 -3.471858 0.678634 0.716550 13 6 0 -2.496269 -0.261048 -0.983853 14 1 0 -3.407962 -0.706960 -1.420887 15 1 0 -1.862347 0.050521 -1.837273 16 6 0 -1.745319 -1.330300 -0.162644 17 1 0 -2.471590 -2.010194 0.318797 18 1 0 -1.142610 -1.962778 -0.849047 19 6 0 1.993278 1.343370 0.176814 20 1 0 2.435029 1.886564 1.035637 21 1 0 1.763684 2.113549 -0.586919 22 6 0 3.000582 0.312161 -0.381560 23 1 0 3.732708 0.820485 -1.033430 24 1 0 3.577364 -0.128731 0.453322 25 6 0 2.293377 -0.809659 -1.163458 26 1 0 1.685825 -0.355887 -1.971057 27 1 0 3.046392 -1.446434 -1.661950 28 6 0 1.382068 -1.688337 -0.280775 29 1 0 0.602723 -2.161301 -0.915904 30 1 0 1.968621 -2.519659 0.150915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343531 0.000000 3 C 1.536933 2.118536 0.000000 4 H 2.224424 2.858268 1.103141 0.000000 5 C 2.118559 1.536920 1.582474 2.238631 0.000000 6 H 2.858299 2.224439 2.238666 2.397928 1.103113 7 C 1.472086 2.656621 2.648541 3.126389 3.574237 8 H 2.139773 3.224587 3.262182 3.415292 4.182820 9 H 2.130820 2.942648 3.480170 4.123603 4.118613 10 C 2.446117 3.732373 2.845981 3.244259 4.178547 11 H 3.374940 4.604107 3.931744 4.342055 5.197177 12 H 2.910727 4.244127 2.975803 2.985142 4.482460 13 C 2.718300 3.724019 2.543833 3.219403 3.755381 14 H 3.803015 4.816011 3.457224 3.979078 4.715576 15 H 2.873706 3.613219 3.015742 3.916307 3.839982 16 C 2.541216 3.269519 1.525545 2.175271 2.704105 17 H 3.392389 4.185524 2.164221 2.296254 3.429772 18 H 3.164283 3.517723 2.172969 2.956461 2.739325 19 C 2.656620 1.472084 3.574222 4.301472 2.648531 20 H 3.224185 2.139820 4.182932 4.695916 3.262790 21 H 2.942793 2.130778 4.118412 4.935137 3.479783 22 C 3.732604 2.446057 4.178534 4.970469 2.845598 23 H 4.604794 3.375120 5.197510 6.029642 3.931471 24 H 4.243420 2.910027 4.481489 5.091459 2.974738 25 C 3.724933 2.718655 3.756115 4.683273 2.543919 26 H 3.615276 2.874745 3.841882 4.890452 3.016569 27 H 4.816886 3.803250 4.716171 5.605214 3.457030 28 C 3.269537 2.541166 2.704097 3.505042 1.525568 29 H 3.517061 3.163531 2.739211 3.599729 2.172983 30 H 4.185527 3.392798 3.429239 3.999429 2.164243 6 7 8 9 10 6 H 0.000000 7 C 4.301527 0.000000 8 H 4.695802 1.108087 0.000000 9 H 4.935122 1.108656 1.770574 0.000000 10 C 4.970855 1.545905 2.192441 2.194807 0.000000 11 H 6.029775 2.182564 2.665359 2.397190 1.104248 12 H 5.093002 2.180091 2.388111 3.065594 1.106378 13 C 4.682826 2.553860 3.481981 3.027037 1.539461 14 H 5.605047 3.503340 4.331074 3.934366 2.175807 15 H 4.888742 2.756013 3.824999 2.833088 2.168269 16 C 3.505041 3.126391 3.951631 3.834203 2.575111 17 H 4.000031 3.862250 4.516152 4.696095 3.059786 18 H 3.599466 3.926480 4.853043 4.444110 3.486334 19 C 3.126348 3.640107 4.122394 3.519739 4.890985 20 H 3.416183 4.121561 4.330335 4.050248 5.515405 21 H 4.123430 3.520094 4.052058 3.066027 4.790778 22 C 3.243172 4.891482 5.516285 4.791559 5.915854 23 H 4.340870 5.599051 6.223509 5.305021 6.664790 24 H 2.983131 5.531333 6.037272 5.582744 6.574410 25 C 3.218798 4.908031 5.746594 4.894947 5.559947 26 H 3.916511 4.540451 5.488240 4.358215 5.084505 27 H 3.977917 5.995466 6.849804 5.951623 6.572559 28 C 2.175253 4.608751 5.409155 4.935358 5.026331 29 H 2.956875 4.669949 5.581968 5.012794 4.748297 30 H 2.296399 5.585730 6.306506 5.980701 5.984875 11 12 13 14 15 11 H 0.000000 12 H 1.770784 0.000000 13 C 2.178477 2.173971 0.000000 14 H 2.450457 2.548056 1.104997 0.000000 15 H 2.540205 3.083353 1.107817 1.770898 0.000000 16 C 3.519300 2.791009 1.543246 2.176260 2.173648 17 H 3.958003 2.896297 2.181059 2.366793 3.044070 18 H 4.324629 3.854030 2.178634 2.652527 2.355416 19 C 5.597882 5.531808 4.906866 5.994155 4.538045 20 H 6.221874 6.037567 5.745283 6.848461 5.485628 21 H 5.303440 5.582912 4.893206 5.949512 4.355177 22 C 6.664198 6.575152 5.559379 6.571776 5.082877 23 H 7.301758 7.415411 6.322367 7.312481 5.704704 24 H 7.414218 7.100187 6.242755 7.255466 5.905033 25 C 6.322280 6.243987 4.824307 5.708071 4.296973 26 H 5.705513 5.907213 4.298078 5.135427 3.573877 27 H 7.312694 7.256773 5.708418 6.501047 5.134913 28 C 5.948131 5.491612 4.192012 5.020691 3.996566 29 H 5.614777 5.228035 3.635839 4.296011 3.437681 30 H 6.951014 6.336232 5.130718 5.887622 5.023449 16 17 18 19 20 16 C 0.000000 17 H 1.105220 0.000000 18 H 1.111052 1.769829 0.000000 19 C 4.608779 5.585839 4.670845 0.000000 20 H 5.409196 6.306623 5.582917 1.108052 0.000000 21 H 4.934896 5.980227 5.013152 1.108683 1.770569 22 C 5.026846 5.985691 4.749729 1.545910 2.192497 23 H 5.949195 6.952307 5.616874 2.182594 2.664871 24 H 5.491278 6.336233 5.228580 2.180107 2.388605 25 C 4.193299 5.132570 3.637931 2.553805 3.482198 26 H 3.999074 5.026357 3.441083 2.755967 3.824932 27 H 5.022141 5.889763 4.298274 3.503300 4.331237 28 C 3.150031 3.913280 2.602354 3.126374 3.952415 29 H 2.602166 3.316432 1.757859 3.925607 4.852944 30 H 3.912320 4.472496 3.315087 3.863194 4.518304 21 22 23 24 25 21 H 0.000000 22 C 2.194787 0.000000 23 H 2.397591 1.104235 0.000000 24 H 3.065837 1.106387 1.770755 0.000000 25 C 3.026238 1.539475 2.178520 2.173997 0.000000 26 H 2.831963 2.168265 2.540221 3.083364 1.107810 27 H 3.933765 2.175810 2.450507 2.548067 1.104993 28 C 3.833235 2.575216 3.519401 2.791164 1.543272 29 H 4.441892 3.486153 4.324542 3.854167 2.178653 30 H 4.696064 3.060666 3.958691 2.897592 2.181087 26 27 28 29 30 26 H 0.000000 27 H 1.770870 0.000000 28 C 2.173648 2.176267 0.000000 29 H 2.354990 2.653137 1.111063 0.000000 30 H 3.043788 2.366407 1.105214 1.769802 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.671899 0.817004 0.480995 2 6 0 0.671632 0.816990 0.480710 3 6 0 -0.791245 -0.616468 1.022361 4 1 0 -1.198760 -0.673500 2.045884 5 6 0 0.791229 -0.616442 1.022089 6 1 0 1.199168 -0.673494 2.045411 7 6 0 -1.820285 1.591168 -0.017922 8 1 0 -2.165752 2.327937 0.734196 9 1 0 -1.533237 2.179244 -0.912846 10 6 0 -2.957865 0.602838 -0.362794 11 1 0 -3.650391 1.068308 -1.086057 12 1 0 -3.550575 0.391352 0.547174 13 6 0 -2.411694 -0.717432 -0.935964 14 1 0 -3.249819 -1.339871 -1.298091 15 1 0 -1.785919 -0.492113 -1.821907 16 6 0 -1.575188 -1.524077 0.079510 17 1 0 -2.236884 -2.187141 0.666039 18 1 0 -0.879275 -2.194059 -0.469367 19 6 0 1.819822 1.591231 -0.018533 20 1 0 2.164583 2.329066 0.732813 21 1 0 1.532790 2.178089 -0.914293 22 6 0 2.957988 0.603045 -0.361904 23 1 0 3.651367 1.068512 -1.084331 24 1 0 3.549612 0.391729 0.548820 25 6 0 2.412612 -0.717351 -0.935577 26 1 0 1.787958 -0.492183 -1.822341 27 1 0 3.251228 -1.339769 -1.296587 28 6 0 1.574843 -1.524007 0.078887 29 1 0 0.878583 -2.192928 -0.470867 30 1 0 2.235612 -2.188173 0.665202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7386448 0.7181359 0.6063853 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.11705 -1.05334 -1.00407 -0.96717 -0.92995 Alpha occ. eigenvalues -- -0.85718 -0.81859 -0.80594 -0.74185 -0.69442 Alpha occ. eigenvalues -- -0.67083 -0.61703 -0.60025 -0.58670 -0.56494 Alpha occ. eigenvalues -- -0.55992 -0.52339 -0.51321 -0.50700 -0.50209 Alpha occ. eigenvalues -- -0.46832 -0.46821 -0.46134 -0.45148 -0.44117 Alpha occ. eigenvalues -- -0.43154 -0.43134 -0.41839 -0.40164 -0.40113 Alpha occ. eigenvalues -- -0.38907 -0.37168 -0.32022 Alpha virt. eigenvalues -- 0.05940 0.13484 0.13614 0.15014 0.15712 Alpha virt. eigenvalues -- 0.16092 0.16238 0.16444 0.16890 0.17897 Alpha virt. eigenvalues -- 0.17952 0.18372 0.19760 0.19955 0.20538 Alpha virt. eigenvalues -- 0.21185 0.21277 0.21612 0.22426 0.22565 Alpha virt. eigenvalues -- 0.22659 0.23133 0.23157 0.23210 0.23875 Alpha virt. eigenvalues -- 0.23996 0.24053 0.24248 0.24292 0.24559 Alpha virt. eigenvalues -- 0.24576 0.25218 0.25561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11705 -1.05334 -1.00407 -0.96717 -0.92995 1 1 C 1S 0.37755 -0.14369 -0.16346 -0.26956 -0.10446 2 1PX 0.08842 0.12727 -0.15747 -0.02669 0.09781 3 1PY -0.10254 0.00379 0.09887 -0.10797 -0.07777 4 1PZ 0.01779 0.02214 -0.07503 0.03449 0.03029 5 2 C 1S 0.37755 0.14374 -0.16346 -0.26954 0.10447 6 1PX -0.08841 0.12728 0.15744 0.02671 0.09781 7 1PY -0.10253 -0.00379 0.09887 -0.10797 0.07780 8 1PZ 0.01784 -0.02215 -0.07507 0.03447 -0.03034 9 3 C 1S 0.37312 -0.13374 -0.21254 0.12354 0.11122 10 1PX 0.07614 0.08428 -0.11736 -0.03037 -0.07232 11 1PY 0.07291 -0.00813 -0.06888 -0.14054 -0.07461 12 1PZ -0.06240 0.04447 -0.02433 -0.03098 -0.03528 13 4 H 1S 0.12951 -0.05713 -0.08045 0.05267 0.05007 14 5 C 1S 0.37311 0.13378 -0.21253 0.12352 -0.11127 15 1PX -0.07617 0.08428 0.11737 0.03036 -0.07230 16 1PY 0.07291 0.00815 -0.06887 -0.14053 0.07461 17 1PZ -0.06237 -0.04448 -0.02435 -0.03099 0.03530 18 6 H 1S 0.12951 0.05716 -0.08042 0.05267 -0.05010 19 7 C 1S 0.16023 -0.27284 0.20472 -0.30997 -0.33546 20 1PX 0.03535 0.02754 -0.08361 -0.04177 0.01644 21 1PY -0.06262 0.07351 -0.03089 0.00450 -0.00466 22 1PZ 0.01301 0.00491 -0.03765 -0.01418 -0.00485 23 8 H 1S 0.05552 -0.10320 0.08242 -0.13723 -0.15687 24 9 H 1S 0.06056 -0.10296 0.08925 -0.14015 -0.14610 25 10 C 1S 0.13888 -0.31968 0.33571 -0.09722 -0.14185 26 1PX 0.04859 -0.06533 0.03208 -0.03535 -0.03167 27 1PY -0.01755 0.02224 -0.01938 -0.10059 -0.13294 28 1PZ 0.00736 -0.00081 -0.01877 -0.02673 -0.03497 29 11 H 1S 0.04584 -0.12361 0.14653 -0.04620 -0.07140 30 12 H 1S 0.05905 -0.13374 0.13828 -0.03454 -0.05503 31 13 C 1S 0.15814 -0.29750 0.28973 0.17542 0.22137 32 1PX 0.03170 -0.00802 -0.02769 0.04024 0.04398 33 1PY 0.01371 -0.04307 0.05065 -0.08954 -0.10831 34 1PZ 0.04345 -0.05405 0.02161 0.02947 0.02948 35 14 H 1S 0.05309 -0.11505 0.12624 0.08572 0.11088 36 15 H 1S 0.06996 -0.12268 0.12106 0.06832 0.08706 37 16 C 1S 0.21370 -0.22283 0.09276 0.32849 0.33422 38 1PX 0.03750 0.03640 -0.07898 0.00910 -0.03455 39 1PY 0.06619 -0.06380 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-0.11225 -0.15091 0.26004 8 1PZ 0.02826 -0.09697 0.01649 0.05554 -0.14528 9 3 C 1S -0.10568 0.19317 -0.00106 -0.13300 -0.03495 10 1PX 0.05442 0.11835 0.29303 0.09083 -0.07673 11 1PY -0.11542 -0.21942 0.28957 0.05389 -0.00613 12 1PZ 0.12893 -0.14488 0.08645 0.21238 0.05130 13 4 H 1S -0.03566 0.01990 0.06205 -0.07543 -0.06172 14 5 C 1S -0.10585 -0.19324 -0.00069 -0.13296 0.03473 15 1PX -0.05435 0.11838 0.29184 -0.09433 -0.07693 16 1PY -0.11508 0.21957 -0.28896 0.05733 0.00608 17 1PZ 0.12914 0.14488 -0.08390 0.21353 -0.05085 18 6 H 1S -0.03570 -0.01985 -0.06293 -0.07481 0.06152 19 7 C 1S 0.04340 0.02345 0.13549 0.08193 0.14509 20 1PX -0.12861 0.10241 -0.03145 0.16203 0.18719 21 1PY -0.05449 -0.02455 -0.20651 -0.16402 -0.24971 22 1PZ -0.00263 0.05211 -0.02066 0.05261 0.19503 23 8 H 1S -0.06197 -0.00836 0.04897 0.08113 -0.03388 24 9 H 1S 0.04916 0.02065 -0.00960 0.03102 0.17083 25 10 C 1S -0.19649 0.04434 -0.04538 0.02852 -0.11889 26 1PX -0.27947 0.04145 -0.12212 0.04412 -0.11579 27 1PY 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30 H 1S -0.01373 -0.04560 -0.13363 0.05078 0.05070 46 47 48 49 50 V V V V V Eigenvalues -- 0.19760 0.19955 0.20538 0.21185 0.21277 1 1 C 1S 0.04752 0.25793 0.09352 -0.10157 -0.02117 2 1PX -0.19731 -0.24508 -0.08952 0.09520 -0.08328 3 1PY -0.29433 -0.02098 0.01155 -0.01519 0.06569 4 1PZ 0.04052 -0.02827 -0.02181 0.06024 -0.09002 5 2 C 1S -0.04761 0.25774 0.09351 -0.10210 0.01880 6 1PX -0.19742 0.24501 0.08916 -0.09344 -0.08544 7 1PY 0.29435 -0.02103 0.01169 -0.01341 -0.06597 8 1PZ -0.04050 -0.02812 -0.02183 0.05817 0.09139 9 3 C 1S -0.29363 -0.11519 0.07693 0.02986 -0.00955 10 1PX 0.00983 0.06902 -0.02855 -0.03280 0.02104 11 1PY -0.09873 -0.09116 -0.05575 0.01858 0.03316 12 1PZ 0.24399 0.12468 0.09206 -0.05439 -0.08772 13 4 H 1S 0.00422 -0.01148 -0.16620 0.01734 0.10061 14 5 C 1S 0.29355 -0.11511 0.07713 0.02991 0.01004 15 1PX 0.00970 -0.06903 0.02856 0.03214 0.02170 16 1PY 0.09881 -0.09119 -0.05554 0.01952 -0.03263 17 1PZ -0.24412 0.12473 0.09203 -0.05643 0.08622 18 6 H 1S -0.00401 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-- 0.23157 0.23210 0.23875 0.23996 0.24053 1 1 C 1S -0.09760 0.21841 -0.03950 0.01611 0.05433 2 1PX -0.14664 0.26307 0.06940 -0.01728 0.05667 3 1PY -0.07119 -0.03884 -0.05793 0.03641 -0.01112 4 1PZ 0.05424 -0.00343 0.02856 -0.02226 -0.04340 5 2 C 1S 0.09742 -0.21850 -0.03956 0.01576 -0.05431 6 1PX -0.14690 0.26298 -0.06933 0.01769 0.05676 7 1PY 0.07160 0.03880 -0.05798 0.03637 0.01116 8 1PZ -0.05453 0.00334 0.02868 -0.02207 0.04336 9 3 C 1S -0.12269 -0.17761 0.04653 0.15648 0.14940 10 1PX -0.03692 -0.06276 -0.05548 -0.11320 -0.10702 11 1PY 0.00682 -0.04602 -0.03533 -0.04099 -0.02128 12 1PZ -0.05098 -0.09302 0.03174 0.11000 0.27774 13 4 H 1S 0.11613 0.18352 -0.07863 -0.23395 -0.35748 14 5 C 1S 0.12537 0.17733 0.04617 0.15602 -0.14987 15 1PX -0.03531 -0.06290 0.05530 0.11286 -0.10750 16 1PY -0.00668 0.04605 -0.03528 -0.04095 0.02145 17 1PZ 0.05329 0.09266 0.03124 0.10908 -0.27806 18 6 H 1S -0.12030 -0.18298 -0.07794 -0.23280 0.35822 19 7 C 1S 0.03433 -0.17914 0.34643 -0.18700 -0.04226 20 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59 26 H 1S -0.17181 -0.03471 -0.12648 0.03207 0.06377 60 27 H 1S 0.26814 0.07010 -0.11443 -0.10477 0.04296 61 28 C 1S 0.04592 -0.01739 -0.17383 -0.26828 0.02709 62 1PX 0.24437 0.08494 -0.05103 -0.11291 0.08685 63 1PY -0.05875 0.03273 0.07928 0.12764 -0.04143 64 1PZ 0.13679 0.01830 -0.03441 -0.12672 0.07544 65 29 H 1S 0.17067 0.10131 0.08958 0.09173 0.05050 66 30 H 1S -0.26347 -0.02305 0.19590 0.35437 -0.13026 61 62 63 64 65 V V V V V Eigenvalues -- 0.24248 0.24292 0.24559 0.24576 0.25218 1 1 C 1S -0.01032 0.08153 -0.00750 -0.02281 0.20981 2 1PX 0.01675 0.09270 0.01993 -0.06287 0.32343 3 1PY -0.03962 0.03308 -0.00046 0.07452 -0.12889 4 1PZ 0.02216 -0.04056 -0.00015 -0.04414 0.03890 5 2 C 1S -0.00974 -0.08164 -0.00817 0.02256 -0.20983 6 1PX -0.01733 0.09253 -0.01788 -0.06347 0.32341 7 1PY -0.03920 -0.03347 0.00211 -0.07451 0.12890 8 1PZ 0.02184 0.04074 -0.00171 0.04416 -0.03903 9 3 C 1S -0.01836 0.08614 0.06368 0.13457 -0.06537 10 1PX -0.00032 -0.05820 -0.04502 -0.02299 -0.09750 11 1PY -0.02468 -0.01323 -0.02094 -0.01621 -0.07994 12 1PZ -0.01708 0.13131 0.05361 0.08797 0.11472 13 4 H 1S 0.02764 -0.18681 -0.09719 -0.17268 -0.07230 14 5 C 1S -0.01761 -0.08654 0.06846 -0.13238 0.06530 15 1PX 0.00072 -0.05842 0.04588 -0.02148 -0.09759 16 1PY -0.02477 0.01306 -0.02161 0.01549 0.07997 17 1PZ -0.01619 -0.13164 0.05671 -0.08607 -0.11477 18 6 H 1S 0.02624 0.18745 -0.10337 0.16933 0.07243 19 7 C 1S 0.09605 -0.03714 0.08550 -0.12485 0.28299 20 1PX 0.06927 -0.06895 -0.04817 -0.05961 -0.02161 21 1PY 0.08761 -0.05958 0.03422 -0.04682 0.08477 22 1PZ -0.01564 0.03042 0.04049 0.05377 0.02799 23 8 H 1S -0.06668 0.01112 -0.10561 0.05012 -0.22378 24 9 H 1S -0.11144 0.07904 -0.03645 0.13615 -0.18166 25 10 C 1S 0.34890 -0.26866 -0.13870 -0.08402 -0.08680 26 1PX -0.20515 0.13787 0.10120 0.10704 0.00232 27 1PY -0.02758 0.02253 -0.05306 -0.00839 -0.07243 28 1PZ 0.03264 -0.00906 -0.11964 -0.11824 -0.03390 29 11 H 1S -0.28166 0.21854 0.07740 0.03024 0.05890 30 12 H 1S -0.33536 0.24109 0.19790 0.16765 0.06983 31 13 C 1S -0.18221 0.25673 -0.31420 -0.27251 -0.11548 32 1PX 0.09889 -0.06670 -0.05046 -0.06095 -0.01955 33 1PY -0.02263 -0.01073 0.04219 -0.00035 0.04142 34 1PZ 0.05697 -0.10633 0.22589 0.21725 0.06147 35 14 H 1S 0.18100 -0.23356 0.22107 0.16744 0.08479 36 15 H 1S 0.11501 -0.20765 0.35744 0.33728 0.11629 37 16 C 1S -0.04969 -0.07288 0.00123 -0.12490 0.11499 38 1PX -0.03074 0.05899 0.01530 0.00709 0.06214 39 1PY 0.05012 0.02662 0.01483 0.10033 -0.04423 40 1PZ -0.00571 -0.01374 -0.11620 -0.10353 -0.08523 41 17 H 1S 0.04062 0.10082 0.05669 0.16656 -0.02394 42 18 H 1S 0.05229 0.03282 -0.05151 0.08567 -0.18417 43 19 C 1S 0.09563 0.03834 0.08111 0.12766 -0.28297 44 1PX -0.06858 -0.06945 0.05019 -0.05800 -0.02156 45 1PY 0.08702 0.06046 0.03258 0.04794 -0.08478 46 1PZ -0.01544 -0.03057 0.04235 -0.05243 -0.02788 47 20 H 1S -0.06661 -0.01212 -0.10379 -0.05369 0.22376 48 21 H 1S -0.11063 -0.08024 -0.03165 -0.13731 0.18165 49 22 C 1S 0.34622 0.27128 -0.14169 0.07975 0.08683 50 1PX 0.20365 0.13944 -0.10475 0.10365 0.00229 51 1PY -0.02738 -0.02287 -0.05331 0.00661 0.07245 52 1PZ 0.03258 0.00936 -0.12376 0.11425 0.03389 53 23 H 1S -0.27956 -0.22068 0.07855 -0.02800 -0.05893 54 24 H 1S -0.33279 -0.24358 0.20372 -0.16128 -0.06984 55 25 C 1S -0.18043 -0.25871 -0.32299 0.26126 0.11557 56 1PX -0.09829 -0.06771 0.05219 -0.05893 -0.01954 57 1PY -0.02268 0.01075 0.04211 0.00171 -0.04141 58 1PZ 0.05634 0.10696 0.23312 -0.20931 -0.06159 59 26 H 1S 0.11379 0.20900 0.36843 -0.32449 -0.11646 60 27 H 1S 0.17929 0.23554 0.22641 -0.15955 -0.08481 61 28 C 1S -0.05048 0.07281 -0.00347 0.12488 -0.11500 62 1PX 0.03033 0.05940 -0.01541 0.00640 0.06222 63 1PY 0.05044 -0.02638 0.01851 -0.09974 0.04413 64 1PZ -0.00586 0.01379 -0.11964 0.09938 0.08539 65 29 H 1S 0.05273 -0.03249 -0.04815 -0.08740 0.18426 66 30 H 1S 0.04162 -0.10092 0.06267 -0.16446 0.02388 66 V Eigenvalues -- 0.25561 1 1 C 1S -0.09829 2 1PX -0.14354 3 1PY 0.08135 4 1PZ -0.05810 5 2 C 1S 0.09829 6 1PX -0.14351 7 1PY -0.08134 8 1PZ 0.05817 9 3 C 1S 0.07444 10 1PX 0.04347 11 1PY 0.11507 12 1PZ 0.09069 13 4 H 1S -0.08691 14 5 C 1S -0.07452 15 1PX 0.04338 16 1PY -0.11503 17 1PZ -0.09080 18 6 H 1S 0.08705 19 7 C 1S -0.12851 20 1PX -0.01704 21 1PY -0.03919 22 1PZ -0.00194 23 8 H 1S 0.08671 24 9 H 1S 0.08935 25 10 C 1S -0.04730 26 1PX 0.05307 27 1PY 0.02341 28 1PZ 0.01870 29 11 H 1S 0.04788 30 12 H 1S 0.04341 31 13 C 1S -0.03156 32 1PX -0.06331 33 1PY 0.05941 34 1PZ -0.01068 35 14 H 1S 0.01001 36 15 H 1S 0.03596 37 16 C 1S 0.33586 38 1PX 0.07326 39 1PY -0.19440 40 1PZ -0.06211 41 17 H 1S -0.21200 42 18 H 1S -0.40548 43 19 C 1S 0.12849 44 1PX -0.01707 45 1PY 0.03916 46 1PZ 0.00186 47 20 H 1S -0.08668 48 21 H 1S -0.08934 49 22 C 1S 0.04734 50 1PX 0.05316 51 1PY -0.02339 52 1PZ -0.01856 53 23 H 1S -0.04790 54 24 H 1S -0.04350 55 25 C 1S 0.03179 56 1PX -0.06345 57 1PY -0.05940 58 1PZ 0.01043 59 26 H 1S -0.03629 60 27 H 1S -0.01010 61 28 C 1S -0.33590 62 1PX 0.07345 63 1PY 0.19427 64 1PZ 0.06245 65 29 H 1S 0.40559 66 30 H 1S 0.21194 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10750 2 1PX -0.02222 0.95972 3 1PY 0.01724 0.00957 0.96612 4 1PZ 0.01335 -0.02438 0.01359 1.01959 5 2 C 1S 0.31999 0.50540 0.11442 -0.01543 1.10750 6 1PX -0.50540 -0.56359 -0.08535 0.07019 0.02223 7 1PY 0.11445 0.08547 0.25816 0.31257 0.01722 8 1PZ -0.01517 -0.06965 0.31262 0.81126 0.01330 9 3 C 1S 0.19648 -0.10193 -0.36973 0.15167 -0.02355 10 1PX -0.04972 0.05847 0.04258 -0.00108 -0.00292 11 1PY 0.43246 -0.17153 -0.60127 0.30075 -0.01549 12 1PZ -0.15975 0.06414 0.27332 0.01462 0.00835 13 4 H 1S -0.00132 0.00724 0.01879 0.00542 0.02609 14 5 C 1S -0.02355 0.00280 -0.00955 -0.01328 0.19648 15 1PX 0.00292 -0.01738 0.00947 -0.01349 0.04965 16 1PY -0.01549 0.00159 -0.02988 -0.00823 0.43247 17 1PZ 0.00835 0.00101 -0.00268 -0.01577 -0.15978 18 6 H 1S 0.02608 0.01668 -0.04458 -0.07382 -0.00132 19 7 C 1S 0.26068 -0.31371 0.23275 -0.13695 -0.00681 20 1PX 0.41326 -0.35151 0.35307 -0.19688 -0.02347 21 1PY -0.28095 0.30486 -0.11606 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0.00128 0.01132 61 28 C 1S 0.01648 0.00497 0.01285 0.04792 -0.00059 62 1PX -0.01402 -0.00308 -0.01433 -0.04251 0.00060 63 1PY 0.01979 0.00453 0.01936 0.05800 -0.00778 64 1PZ 0.02142 0.00717 0.00914 0.04920 -0.00038 65 29 H 1S 0.00010 -0.00139 -0.00581 -0.00611 0.01706 66 30 H 1S -0.00324 0.00088 -0.00783 -0.01313 0.02389 6 7 8 9 10 6 1PX 0.95974 7 1PY -0.00956 0.96611 8 1PZ 0.02441 0.01358 1.01955 9 3 C 1S -0.00281 -0.00956 -0.01329 1.10281 10 1PX -0.01738 -0.00948 0.01350 -0.01302 0.97391 11 1PY -0.00160 -0.02988 -0.00824 -0.01890 -0.01890 12 1PZ -0.00101 -0.00266 -0.01576 0.04790 -0.03302 13 4 H 1S -0.01671 -0.04458 -0.07381 0.53772 -0.30363 14 5 C 1S 0.10200 -0.36972 0.15165 0.17411 0.41763 15 1PX 0.05844 -0.04246 0.00104 -0.41762 -0.72626 16 1PY 0.17166 -0.60125 0.30071 -0.10018 -0.14772 17 1PZ -0.06416 0.27334 0.01464 0.00103 0.00355 18 6 H 1S -0.00724 0.01879 0.00542 -0.01077 -0.02010 19 7 C 1S 0.02416 -0.01995 0.00173 -0.00537 0.01236 20 1PX 0.04347 -0.01630 0.01190 -0.00309 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4.244319 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866065 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879790 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.266327 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.865363 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873514 Mulliken charges: 1 1 C -0.052932 2 C -0.052900 3 C -0.114997 4 H 0.125882 5 C -0.114990 6 H 0.125886 7 C -0.256436 8 H 0.140665 9 H 0.139827 10 C -0.240000 11 H 0.121730 12 H 0.131593 13 C -0.244320 14 H 0.120207 15 H 0.133961 16 C -0.266318 17 H 0.126498 18 H 0.134626 19 C -0.256445 20 H 0.140664 21 H 0.139844 22 C -0.239999 23 H 0.121727 24 H 0.131606 25 C -0.244319 26 H 0.133935 27 H 0.120210 28 C -0.266327 29 H 0.134637 30 H 0.126486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052932 2 C -0.052900 3 C 0.010885 5 C 0.010896 7 C 0.024056 10 C 0.013324 13 C 0.009847 16 C -0.005195 19 C 0.024063 22 C 0.013334 25 C 0.009827 28 C -0.005204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.1253 Z= -0.5663 Tot= 0.5800 N-N= 4.203052963030D+02 E-N=-7.566948765755D+02 KE=-4.371310075729D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117053 -1.182820 2 O -1.053342 -1.123377 3 O -1.004072 -1.062736 4 O -0.967175 -1.037429 5 O -0.929954 -0.999445 6 O -0.857180 -0.921038 7 O -0.818591 -0.875713 8 O -0.805942 -0.859800 9 O -0.741845 -0.805883 10 O -0.694421 -0.755249 11 O -0.670828 -0.741993 12 O -0.617029 -0.662613 13 O -0.600253 -0.628441 14 O -0.586699 -0.638734 15 O -0.564939 -0.617591 16 O -0.559922 -0.593193 17 O -0.523391 -0.568007 18 O -0.513215 -0.556707 19 O -0.507001 -0.554292 20 O -0.502092 -0.535529 21 O -0.468318 -0.509988 22 O -0.468210 -0.517843 23 O -0.461341 -0.511487 24 O -0.451479 -0.480293 25 O -0.441173 -0.477606 26 O -0.431543 -0.501120 27 O -0.431340 -0.476069 28 O -0.418388 -0.474486 29 O -0.401635 -0.465818 30 O -0.401129 -0.456564 31 O -0.389075 -0.440846 32 O -0.371681 -0.419008 33 O -0.320219 -0.404835 34 V 0.059403 -0.305490 35 V 0.134838 -0.247132 36 V 0.136144 -0.244743 37 V 0.150136 -0.220671 38 V 0.157120 -0.223384 39 V 0.160925 -0.210428 40 V 0.162381 -0.228677 41 V 0.164436 -0.232372 42 V 0.168899 -0.222472 43 V 0.178972 -0.220527 44 V 0.179523 -0.231606 45 V 0.183721 -0.245403 46 V 0.197596 -0.237550 47 V 0.199548 -0.249096 48 V 0.205377 -0.271945 49 V 0.211850 -0.256680 50 V 0.212766 -0.263455 51 V 0.216121 -0.259253 52 V 0.224261 -0.262636 53 V 0.225654 -0.251102 54 V 0.226590 -0.250206 55 V 0.231326 -0.271872 56 V 0.231572 -0.248503 57 V 0.232096 -0.253595 58 V 0.238749 -0.280657 59 V 0.239963 -0.273244 60 V 0.240533 -0.265693 61 V 0.242475 -0.269860 62 V 0.242922 -0.272465 63 V 0.245589 -0.265765 64 V 0.245761 -0.263474 65 V 0.252183 -0.230258 66 V 0.255608 -0.256000 Total kinetic energy from orbitals=-4.371310075728D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C12H18|LO915|20-Mar-2018| 0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine po p=full gfprint||IRC_final||0,1|C,-0.5644335134,0.7790279887,0.62095389 2|C,0.7694338324,0.6262814972,0.5705430587|C,-0.8443590372,-0.70646108 67,0.898668665|H,-1.2394397701,-0.9038097606,1.9095522415|C,0.72673872 36,-0.8863439566,0.8393623488|H,1.1412455582,-1.1764083618,1.819619973 |C,-1.6206618772,1.757148258,0.3132186896|H,-1.8642913069,2.377651715, 1.1983610737|H,-1.2801442278,2.4630777358,-0.4708918302|C,-2.872787429 7,0.9848708267,-0.1617468314|H,-3.5166168038,1.6509546292,-0.762728373 6|H,-3.4718578107,0.6786341423,0.7165502833|C,-2.4962688391,-0.2610484 546,-0.9838534115|H,-3.4079620769,-0.7069597957,-1.4208865033|H,-1.862 3472491,0.0505207864,-1.8372734018|C,-1.7453192794,-1.3302995089,-0.16 26439344|H,-2.4715902617,-2.0101937048,0.3187970061|H,-1.142610132,-1. 9627776853,-0.8490469986|C,1.9932776504,1.3433701098,0.1768143731|H,2. 4350286651,1.8865639331,1.0356371597|H,1.7636835824,2.1135488873,-0.58 69192006|C,3.0005819667,0.3121608737,-0.3815602851|H,3.732707807,0.820 4845472,-1.0334299176|H,3.5773640022,-0.1287310703,0.4533217365|C,2.29 33765173,-0.8096587408,-1.1634575559|H,1.6858253509,-0.3558872377,-1.9 710571166|H,3.0463917463,-1.4464336029,-1.6619500822|C,1.3820676085,-1 .6883372779,-0.2807747232|H,0.6027231406,-2.1613009036,-0.9159035238|H ,1.9686214634,-2.5196587821,0.150915189||Version=EM64W-G09RevD.01|Stat e=1-A|HF=0.0108344|RMSD=3.294e-009|RMSF=4.975e-006|Dipole=-0.0094121,- 0.007189,-0.2278735|PG=C01 [X(C12H18)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 13:00:11 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_final.chk" --------- IRC_final --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5644335134,0.7790279887,0.620953892 C,0,0.7694338324,0.6262814972,0.5705430587 C,0,-0.8443590372,-0.7064610867,0.898668665 H,0,-1.2394397701,-0.9038097606,1.9095522415 C,0,0.7267387236,-0.8863439566,0.8393623488 H,0,1.1412455582,-1.1764083618,1.819619973 C,0,-1.6206618772,1.757148258,0.3132186896 H,0,-1.8642913069,2.377651715,1.1983610737 H,0,-1.2801442278,2.4630777358,-0.4708918302 C,0,-2.8727874297,0.9848708267,-0.1617468314 H,0,-3.5166168038,1.6509546292,-0.7627283736 H,0,-3.4718578107,0.6786341423,0.7165502833 C,0,-2.4962688391,-0.2610484546,-0.9838534115 H,0,-3.4079620769,-0.7069597957,-1.4208865033 H,0,-1.8623472491,0.0505207864,-1.8372734018 C,0,-1.7453192794,-1.3302995089,-0.1626439344 H,0,-2.4715902617,-2.0101937048,0.3187970061 H,0,-1.142610132,-1.9627776853,-0.8490469986 C,0,1.9932776504,1.3433701098,0.1768143731 H,0,2.4350286651,1.8865639331,1.0356371597 H,0,1.7636835824,2.1135488873,-0.5869192006 C,0,3.0005819667,0.3121608737,-0.3815602851 H,0,3.732707807,0.8204845472,-1.0334299176 H,0,3.5773640022,-0.1287310703,0.4533217365 C,0,2.2933765173,-0.8096587408,-1.1634575559 H,0,1.6858253509,-0.3558872377,-1.9710571166 H,0,3.0463917463,-1.4464336029,-1.6619500822 C,0,1.3820676085,-1.6883372779,-0.2807747232 H,0,0.6027231406,-2.1613009036,-0.9159035238 H,0,1.9686214634,-2.5196587821,0.150915189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3435 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5369 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4721 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5369 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.4721 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.1031 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.5825 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5255 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.1031 calculate D2E/DX2 analytically ! ! R10 R(5,28) 1.5256 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1081 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.1087 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.5459 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.1042 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.1064 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.5395 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.105 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1078 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5432 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1052 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1111 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.1081 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.1087 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.5459 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1042 calculate D2E/DX2 analytically ! ! R26 R(22,24) 1.1064 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.5395 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.1078 calculate D2E/DX2 analytically ! ! R29 R(25,27) 1.105 calculate D2E/DX2 analytically ! ! R30 R(25,28) 1.5433 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.1111 calculate D2E/DX2 analytically ! ! R32 R(28,30) 1.1052 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 94.4574 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 141.2643 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 123.3188 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 94.4593 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 141.2645 calculate D2E/DX2 analytically ! ! A6 A(5,2,19) 123.3191 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 113.811 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 85.542 calculate D2E/DX2 analytically ! ! A9 A(1,3,16) 112.154 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 111.6894 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 110.6613 calculate D2E/DX2 analytically ! ! A12 A(5,3,16) 120.916 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 85.5413 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 113.8149 calculate D2E/DX2 analytically ! ! A15 A(2,5,28) 112.1501 calculate D2E/DX2 analytically ! ! A16 A(3,5,6) 111.6938 calculate D2E/DX2 analytically ! ! A17 A(3,5,28) 120.914 calculate D2E/DX2 analytically ! ! A18 A(6,5,28) 110.66 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 111.2748 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 110.5212 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 108.2671 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.0175 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.3092 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.461 calculate D2E/DX2 analytically ! ! A25 A(7,10,11) 109.7626 calculate D2E/DX2 analytically ! ! A26 A(7,10,12) 109.4475 calculate D2E/DX2 analytically ! ! A27 A(7,10,13) 111.733 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 106.4577 calculate D2E/DX2 analytically ! ! A29 A(11,10,13) 109.8858 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 109.4115 calculate D2E/DX2 analytically ! ! A31 A(10,13,14) 109.634 calculate D2E/DX2 analytically ! ! A32 A(10,13,15) 108.8884 calculate D2E/DX2 analytically ! ! A33 A(10,13,16) 113.3027 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.316 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.4111 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.0474 calculate D2E/DX2 analytically ! ! A37 A(3,16,13) 111.978 calculate D2E/DX2 analytically ! ! A38 A(3,16,17) 109.6698 calculate D2E/DX2 analytically ! ! A39 A(3,16,18) 110.0117 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.771 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2466 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.9856 calculate D2E/DX2 analytically ! ! A43 A(2,19,20) 111.2809 calculate D2E/DX2 analytically ! ! A44 A(2,19,21) 110.5164 calculate D2E/DX2 analytically ! ! A45 A(2,19,22) 108.2631 calculate D2E/DX2 analytically ! ! A46 A(20,19,21) 106.0177 calculate D2E/DX2 analytically ! ! A47 A(20,19,22) 110.3154 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 110.4575 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 109.7654 calculate D2E/DX2 analytically ! ! A50 A(19,22,24) 109.448 calculate D2E/DX2 analytically ! ! A51 A(19,22,25) 111.7284 calculate D2E/DX2 analytically ! ! A52 A(23,22,24) 106.4554 calculate D2E/DX2 analytically ! ! A53 A(23,22,25) 109.8889 calculate D2E/DX2 analytically ! ! A54 A(24,22,25) 109.4121 calculate D2E/DX2 analytically ! ! A55 A(22,25,26) 108.8876 calculate D2E/DX2 analytically ! ! A56 A(22,25,27) 109.6336 calculate D2E/DX2 analytically ! ! A57 A(22,25,28) 113.3075 calculate D2E/DX2 analytically ! ! A58 A(26,25,27) 106.3143 calculate D2E/DX2 analytically ! ! A59 A(26,25,28) 109.046 calculate D2E/DX2 analytically ! ! A60 A(27,25,28) 109.4101 calculate D2E/DX2 analytically ! ! A61 A(5,28,25) 111.981 calculate D2E/DX2 analytically ! ! A62 A(5,28,29) 110.0106 calculate D2E/DX2 analytically ! ! A63 A(5,28,30) 109.6704 calculate D2E/DX2 analytically ! ! A64 A(25,28,29) 109.2457 calculate D2E/DX2 analytically ! ! A65 A(25,28,30) 109.7718 calculate D2E/DX2 analytically ! ! A66 A(29,28,30) 105.983 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.0028 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,19) 167.8873 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,5) -167.8783 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,19) 0.0118 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 111.7664 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,5) 0.0027 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,16) -121.6437 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) -77.2825 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,5) 170.9537 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,16) 49.3074 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,8) -92.8399 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,9) 24.6713 calculate D2E/DX2 analytically ! ! D13 D(2,1,7,10) 145.7767 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,8) 101.6727 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,9) -140.8162 calculate D2E/DX2 analytically ! ! D16 D(3,1,7,10) -19.7107 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,3) 0.0027 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,6) -111.766 calculate D2E/DX2 analytically ! ! D19 D(1,2,5,28) 121.6459 calculate D2E/DX2 analytically ! ! D20 D(19,2,5,3) -170.9591 calculate D2E/DX2 analytically ! ! D21 D(19,2,5,6) 77.2722 calculate D2E/DX2 analytically ! ! D22 D(19,2,5,28) -49.3159 calculate D2E/DX2 analytically ! ! D23 D(1,2,19,20) 92.7409 calculate D2E/DX2 analytically ! ! D24 D(1,2,19,21) -24.7712 calculate D2E/DX2 analytically ! ! D25 D(1,2,19,22) -145.8669 calculate D2E/DX2 analytically ! ! D26 D(5,2,19,20) -101.7541 calculate D2E/DX2 analytically ! ! D27 D(5,2,19,21) 140.7338 calculate D2E/DX2 analytically ! ! D28 D(5,2,19,22) 19.6381 calculate D2E/DX2 analytically ! ! D29 D(1,3,5,2) -0.0024 calculate D2E/DX2 analytically ! ! D30 D(1,3,5,6) 113.8801 calculate D2E/DX2 analytically ! ! D31 D(1,3,5,28) -113.2125 calculate D2E/DX2 analytically ! ! D32 D(4,3,5,2) -113.8804 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,6) 0.002 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,28) 132.9095 calculate D2E/DX2 analytically ! ! D35 D(16,3,5,2) 113.2132 calculate D2E/DX2 analytically ! ! D36 D(16,3,5,6) -132.9044 calculate D2E/DX2 analytically ! ! D37 D(16,3,5,28) 0.003 calculate D2E/DX2 analytically ! ! D38 D(1,3,16,13) -17.6749 calculate D2E/DX2 analytically ! ! D39 D(1,3,16,17) -139.7911 calculate D2E/DX2 analytically ! ! D40 D(1,3,16,18) 104.0131 calculate D2E/DX2 analytically ! ! D41 D(4,3,16,13) 110.5976 calculate D2E/DX2 analytically ! ! D42 D(4,3,16,17) -11.5185 calculate D2E/DX2 analytically ! ! D43 D(4,3,16,18) -127.7144 calculate D2E/DX2 analytically ! ! D44 D(5,3,16,13) -116.0707 calculate D2E/DX2 analytically ! ! D45 D(5,3,16,17) 121.8132 calculate D2E/DX2 analytically ! ! D46 D(5,3,16,18) 5.6173 calculate D2E/DX2 analytically ! ! D47 D(2,5,28,25) 17.7627 calculate D2E/DX2 analytically ! ! D48 D(2,5,28,29) -103.9253 calculate D2E/DX2 analytically ! ! D49 D(2,5,28,30) 139.8824 calculate D2E/DX2 analytically ! ! D50 D(3,5,28,25) 116.154 calculate D2E/DX2 analytically ! ! D51 D(3,5,28,29) -5.534 calculate D2E/DX2 analytically ! ! D52 D(3,5,28,30) -121.7264 calculate D2E/DX2 analytically ! ! D53 D(6,5,28,25) -110.5109 calculate D2E/DX2 analytically ! ! D54 D(6,5,28,29) 127.8011 calculate D2E/DX2 analytically ! ! D55 D(6,5,28,30) 11.6088 calculate D2E/DX2 analytically ! ! D56 D(1,7,10,11) -157.7144 calculate D2E/DX2 analytically ! ! D57 D(1,7,10,12) 85.7911 calculate D2E/DX2 analytically ! ! D58 D(1,7,10,13) -35.5529 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,11) 80.3081 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,12) -36.1863 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,13) -157.5304 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,11) -36.5716 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,12) -153.0661 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,13) 85.5898 calculate D2E/DX2 analytically ! ! D65 D(7,10,13,14) -172.2709 calculate D2E/DX2 analytically ! ! D66 D(7,10,13,15) -56.3381 calculate D2E/DX2 analytically ! ! D67 D(7,10,13,16) 65.191 calculate D2E/DX2 analytically ! ! D68 D(11,10,13,14) -50.1801 calculate D2E/DX2 analytically ! ! D69 D(11,10,13,15) 65.7527 calculate D2E/DX2 analytically ! ! D70 D(11,10,13,16) -172.7182 calculate D2E/DX2 analytically ! ! D71 D(12,10,13,14) 66.3643 calculate D2E/DX2 analytically ! ! D72 D(12,10,13,15) -177.703 calculate D2E/DX2 analytically ! ! D73 D(12,10,13,16) -56.1739 calculate D2E/DX2 analytically ! ! D74 D(10,13,16,3) -34.0002 calculate D2E/DX2 analytically ! ! D75 D(10,13,16,17) 88.0581 calculate D2E/DX2 analytically ! ! D76 D(10,13,16,18) -156.1264 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,3) -156.6619 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -34.6037 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 81.2118 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,3) 87.4397 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -150.5021 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -34.6866 calculate D2E/DX2 analytically ! ! D83 D(2,19,22,23) 157.7896 calculate D2E/DX2 analytically ! ! D84 D(2,19,22,24) -85.7168 calculate D2E/DX2 analytically ! ! D85 D(2,19,22,25) 35.6253 calculate D2E/DX2 analytically ! ! D86 D(20,19,22,23) -80.2242 calculate D2E/DX2 analytically ! ! D87 D(20,19,22,24) 36.2694 calculate D2E/DX2 analytically ! ! D88 D(20,19,22,25) 157.6115 calculate D2E/DX2 analytically ! ! D89 D(21,19,22,23) 36.6574 calculate D2E/DX2 analytically ! ! D90 D(21,19,22,24) 153.151 calculate D2E/DX2 analytically ! ! D91 D(21,19,22,25) -85.5069 calculate D2E/DX2 analytically ! ! D92 D(19,22,25,26) 56.3437 calculate D2E/DX2 analytically ! ! D93 D(19,22,25,27) 172.2738 calculate D2E/DX2 analytically ! ! D94 D(19,22,25,28) -65.1862 calculate D2E/DX2 analytically ! ! D95 D(23,22,25,26) -65.7497 calculate D2E/DX2 analytically ! ! D96 D(23,22,25,27) 50.1803 calculate D2E/DX2 analytically ! ! D97 D(23,22,25,28) 172.7203 calculate D2E/DX2 analytically ! ! D98 D(24,22,25,26) 177.7066 calculate D2E/DX2 analytically ! ! D99 D(24,22,25,27) -66.3634 calculate D2E/DX2 analytically ! ! D100 D(24,22,25,28) 56.1766 calculate D2E/DX2 analytically ! ! D101 D(22,25,28,5) 33.9123 calculate D2E/DX2 analytically ! ! D102 D(22,25,28,29) 156.0384 calculate D2E/DX2 analytically ! ! D103 D(22,25,28,30) -88.1494 calculate D2E/DX2 analytically ! ! D104 D(26,25,28,5) -87.5288 calculate D2E/DX2 analytically ! ! D105 D(26,25,28,29) 34.5974 calculate D2E/DX2 analytically ! ! D106 D(26,25,28,30) 150.4096 calculate D2E/DX2 analytically ! ! D107 D(27,25,28,5) 156.5762 calculate D2E/DX2 analytically ! ! D108 D(27,25,28,29) -81.2977 calculate D2E/DX2 analytically ! ! D109 D(27,25,28,30) 34.5145 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 -0.564434 0.779028 0.620954 2 6 0 0.769434 0.626281 0.570543 3 6 0 -0.844359 -0.706461 0.898669 4 1 0 -1.239440 -0.903810 1.909552 5 6 0 0.726739 -0.886344 0.839362 6 1 0 1.141246 -1.176408 1.819620 7 6 0 -1.620662 1.757148 0.313219 8 1 0 -1.864291 2.377652 1.198361 9 1 0 -1.280144 2.463078 -0.470892 10 6 0 -2.872787 0.984871 -0.161747 11 1 0 -3.516617 1.650955 -0.762728 12 1 0 -3.471858 0.678634 0.716550 13 6 0 -2.496269 -0.261048 -0.983853 14 1 0 -3.407962 -0.706960 -1.420887 15 1 0 -1.862347 0.050521 -1.837273 16 6 0 -1.745319 -1.330300 -0.162644 17 1 0 -2.471590 -2.010194 0.318797 18 1 0 -1.142610 -1.962778 -0.849047 19 6 0 1.993278 1.343370 0.176814 20 1 0 2.435029 1.886564 1.035637 21 1 0 1.763684 2.113549 -0.586919 22 6 0 3.000582 0.312161 -0.381560 23 1 0 3.732708 0.820485 -1.033430 24 1 0 3.577364 -0.128731 0.453322 25 6 0 2.293377 -0.809659 -1.163458 26 1 0 1.685825 -0.355887 -1.971057 27 1 0 3.046392 -1.446434 -1.661950 28 6 0 1.382068 -1.688337 -0.280775 29 1 0 0.602723 -2.161301 -0.915904 30 1 0 1.968621 -2.519659 0.150915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343531 0.000000 3 C 1.536933 2.118536 0.000000 4 H 2.224424 2.858268 1.103141 0.000000 5 C 2.118559 1.536920 1.582474 2.238631 0.000000 6 H 2.858299 2.224439 2.238666 2.397928 1.103113 7 C 1.472086 2.656621 2.648541 3.126389 3.574237 8 H 2.139773 3.224587 3.262182 3.415292 4.182820 9 H 2.130820 2.942648 3.480170 4.123603 4.118613 10 C 2.446117 3.732373 2.845981 3.244259 4.178547 11 H 3.374940 4.604107 3.931744 4.342055 5.197177 12 H 2.910727 4.244127 2.975803 2.985142 4.482460 13 C 2.718300 3.724019 2.543833 3.219403 3.755381 14 H 3.803015 4.816011 3.457224 3.979078 4.715576 15 H 2.873706 3.613219 3.015742 3.916307 3.839982 16 C 2.541216 3.269519 1.525545 2.175271 2.704105 17 H 3.392389 4.185524 2.164221 2.296254 3.429772 18 H 3.164283 3.517723 2.172969 2.956461 2.739325 19 C 2.656620 1.472084 3.574222 4.301472 2.648531 20 H 3.224185 2.139820 4.182932 4.695916 3.262790 21 H 2.942793 2.130778 4.118412 4.935137 3.479783 22 C 3.732604 2.446057 4.178534 4.970469 2.845598 23 H 4.604794 3.375120 5.197510 6.029642 3.931471 24 H 4.243420 2.910027 4.481489 5.091459 2.974738 25 C 3.724933 2.718655 3.756115 4.683273 2.543919 26 H 3.615276 2.874745 3.841882 4.890452 3.016569 27 H 4.816886 3.803250 4.716171 5.605214 3.457030 28 C 3.269537 2.541166 2.704097 3.505042 1.525568 29 H 3.517061 3.163531 2.739211 3.599729 2.172983 30 H 4.185527 3.392798 3.429239 3.999429 2.164243 6 7 8 9 10 6 H 0.000000 7 C 4.301527 0.000000 8 H 4.695802 1.108087 0.000000 9 H 4.935122 1.108656 1.770574 0.000000 10 C 4.970855 1.545905 2.192441 2.194807 0.000000 11 H 6.029775 2.182564 2.665359 2.397190 1.104248 12 H 5.093002 2.180091 2.388111 3.065594 1.106378 13 C 4.682826 2.553860 3.481981 3.027037 1.539461 14 H 5.605047 3.503340 4.331074 3.934366 2.175807 15 H 4.888742 2.756013 3.824999 2.833088 2.168269 16 C 3.505041 3.126391 3.951631 3.834203 2.575111 17 H 4.000031 3.862250 4.516152 4.696095 3.059786 18 H 3.599466 3.926480 4.853043 4.444110 3.486334 19 C 3.126348 3.640107 4.122394 3.519739 4.890985 20 H 3.416183 4.121561 4.330335 4.050248 5.515405 21 H 4.123430 3.520094 4.052058 3.066027 4.790778 22 C 3.243172 4.891482 5.516285 4.791559 5.915854 23 H 4.340870 5.599051 6.223509 5.305021 6.664790 24 H 2.983131 5.531333 6.037272 5.582744 6.574410 25 C 3.218798 4.908031 5.746594 4.894947 5.559947 26 H 3.916511 4.540451 5.488240 4.358215 5.084505 27 H 3.977917 5.995466 6.849804 5.951623 6.572559 28 C 2.175253 4.608751 5.409155 4.935358 5.026331 29 H 2.956875 4.669949 5.581968 5.012794 4.748297 30 H 2.296399 5.585730 6.306506 5.980701 5.984875 11 12 13 14 15 11 H 0.000000 12 H 1.770784 0.000000 13 C 2.178477 2.173971 0.000000 14 H 2.450457 2.548056 1.104997 0.000000 15 H 2.540205 3.083353 1.107817 1.770898 0.000000 16 C 3.519300 2.791009 1.543246 2.176260 2.173648 17 H 3.958003 2.896297 2.181059 2.366793 3.044070 18 H 4.324629 3.854030 2.178634 2.652527 2.355416 19 C 5.597882 5.531808 4.906866 5.994155 4.538045 20 H 6.221874 6.037567 5.745283 6.848461 5.485628 21 H 5.303440 5.582912 4.893206 5.949512 4.355177 22 C 6.664198 6.575152 5.559379 6.571776 5.082877 23 H 7.301758 7.415411 6.322367 7.312481 5.704704 24 H 7.414218 7.100187 6.242755 7.255466 5.905033 25 C 6.322280 6.243987 4.824307 5.708071 4.296973 26 H 5.705513 5.907213 4.298078 5.135427 3.573877 27 H 7.312694 7.256773 5.708418 6.501047 5.134913 28 C 5.948131 5.491612 4.192012 5.020691 3.996566 29 H 5.614777 5.228035 3.635839 4.296011 3.437681 30 H 6.951014 6.336232 5.130718 5.887622 5.023449 16 17 18 19 20 16 C 0.000000 17 H 1.105220 0.000000 18 H 1.111052 1.769829 0.000000 19 C 4.608779 5.585839 4.670845 0.000000 20 H 5.409196 6.306623 5.582917 1.108052 0.000000 21 H 4.934896 5.980227 5.013152 1.108683 1.770569 22 C 5.026846 5.985691 4.749729 1.545910 2.192497 23 H 5.949195 6.952307 5.616874 2.182594 2.664871 24 H 5.491278 6.336233 5.228580 2.180107 2.388605 25 C 4.193299 5.132570 3.637931 2.553805 3.482198 26 H 3.999074 5.026357 3.441083 2.755967 3.824932 27 H 5.022141 5.889763 4.298274 3.503300 4.331237 28 C 3.150031 3.913280 2.602354 3.126374 3.952415 29 H 2.602166 3.316432 1.757859 3.925607 4.852944 30 H 3.912320 4.472496 3.315087 3.863194 4.518304 21 22 23 24 25 21 H 0.000000 22 C 2.194787 0.000000 23 H 2.397591 1.104235 0.000000 24 H 3.065837 1.106387 1.770755 0.000000 25 C 3.026238 1.539475 2.178520 2.173997 0.000000 26 H 2.831963 2.168265 2.540221 3.083364 1.107810 27 H 3.933765 2.175810 2.450507 2.548067 1.104993 28 C 3.833235 2.575216 3.519401 2.791164 1.543272 29 H 4.441892 3.486153 4.324542 3.854167 2.178653 30 H 4.696064 3.060666 3.958691 2.897592 2.181087 26 27 28 29 30 26 H 0.000000 27 H 1.770870 0.000000 28 C 2.173648 2.176267 0.000000 29 H 2.354990 2.653137 1.111063 0.000000 30 H 3.043788 2.366407 1.105214 1.769802 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -0.671899 0.817004 0.480995 2 6 0 0.671632 0.816990 0.480710 3 6 0 -0.791245 -0.616468 1.022361 4 1 0 -1.198760 -0.673500 2.045884 5 6 0 0.791229 -0.616442 1.022089 6 1 0 1.199168 -0.673494 2.045411 7 6 0 -1.820285 1.591168 -0.017922 8 1 0 -2.165752 2.327937 0.734196 9 1 0 -1.533237 2.179244 -0.912846 10 6 0 -2.957865 0.602838 -0.362794 11 1 0 -3.650391 1.068308 -1.086057 12 1 0 -3.550575 0.391352 0.547174 13 6 0 -2.411694 -0.717432 -0.935964 14 1 0 -3.249819 -1.339871 -1.298091 15 1 0 -1.785919 -0.492113 -1.821907 16 6 0 -1.575188 -1.524077 0.079510 17 1 0 -2.236884 -2.187141 0.666039 18 1 0 -0.879275 -2.194059 -0.469367 19 6 0 1.819822 1.591231 -0.018533 20 1 0 2.164583 2.329066 0.732813 21 1 0 1.532790 2.178089 -0.914293 22 6 0 2.957988 0.603045 -0.361904 23 1 0 3.651367 1.068512 -1.084331 24 1 0 3.549612 0.391729 0.548820 25 6 0 2.412612 -0.717351 -0.935577 26 1 0 1.787958 -0.492183 -1.822341 27 1 0 3.251228 -1.339769 -1.296587 28 6 0 1.574843 -1.524007 0.078887 29 1 0 0.878583 -2.192928 -0.470867 30 1 0 2.235612 -2.188173 0.665202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7386448 0.7181359 0.6063853 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.269704475413 1.543913037002 0.908948315639 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.269200609652 1.543887775309 0.908409596817 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.495235617515 -1.164955620995 1.931982297644 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -2.265328090599 -1.272730305770 3.866160579023 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 1.495206391945 -1.164906402790 1.931467730364 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.266099717055 -1.272718598244 3.865267065708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.439839233906 3.006872115419 -0.033867231875 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -4.092677320006 4.399163424221 1.387429322780 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -2.897397515915 4.118173906934 -1.725028200578 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -5.589555545594 1.139199045476 -0.685580577953 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -6.898238591048 2.018808721072 -2.052350062281 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -6.709613518623 0.739548568094 1.034009580432 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -4.557441690063 -1.355749838668 -1.768715700856 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -6.141268582775 -2.531988761840 -2.453035703096 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -3.374897847839 -0.929959642452 -3.442904892454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -2.976673318736 -2.880088229413 0.150252950827 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -4.227097959814 -4.133097016808 1.258631194472 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -1.661589587580 -4.146170083927 -0.886975561927 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 3.438965585506 3.006990616069 -0.035021383675 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 4.090468607179 4.401296540400 1.384815597697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 2.896552446638 4.115991840096 -1.727764058416 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 49 - 52 5.589787608763 1.139590229625 -0.683899178508 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 53 - 53 6.900083578123 2.019195806398 -2.049089150129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 6.707795102456 0.740260026650 1.037119050569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C25 Shell 25 SP 6 bf 55 - 58 4.559176409712 -1.355596832644 -1.767984970047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H26 Shell 26 S 6 bf 59 - 59 3.378750216647 -0.930091073224 -3.443725683804 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 60 - 60 6.143930125017 -2.531797255501 -2.450194916456 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C28 Shell 28 SP 6 bf 61 - 64 2.976022275231 -2.879956698709 0.149074093362 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H29 Shell 29 S 6 bf 65 - 65 1.660281268781 -4.144032660880 -0.889808866585 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 4.224693954800 -4.135048609303 1.257049054608 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3052963030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Extension\IRC_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.108344000225E-01 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=1.79D-01 Max=3.72D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=2.86D-02 Max=1.68D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=7.45D-03 Max=1.47D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.19D-03 Max=9.09D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=1.65D-04 Max=9.40D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=2.55D-05 Max=1.15D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 91 RMS=3.59D-06 Max=2.12D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 33 RMS=4.31D-07 Max=2.25D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 3 RMS=6.03D-08 Max=4.12D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=7.51D-09 Max=5.15D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 84.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.11705 -1.05334 -1.00407 -0.96717 -0.92995 Alpha occ. eigenvalues -- -0.85718 -0.81859 -0.80594 -0.74185 -0.69442 Alpha occ. eigenvalues -- -0.67083 -0.61703 -0.60025 -0.58670 -0.56494 Alpha occ. eigenvalues -- -0.55992 -0.52339 -0.51321 -0.50700 -0.50209 Alpha occ. eigenvalues -- -0.46832 -0.46821 -0.46134 -0.45148 -0.44117 Alpha occ. eigenvalues -- -0.43154 -0.43134 -0.41839 -0.40164 -0.40113 Alpha occ. eigenvalues -- -0.38907 -0.37168 -0.32022 Alpha virt. eigenvalues -- 0.05940 0.13484 0.13614 0.15014 0.15712 Alpha virt. eigenvalues -- 0.16092 0.16238 0.16444 0.16890 0.17897 Alpha virt. eigenvalues -- 0.17952 0.18372 0.19760 0.19955 0.20538 Alpha virt. eigenvalues -- 0.21185 0.21277 0.21612 0.22426 0.22565 Alpha virt. eigenvalues -- 0.22659 0.23133 0.23157 0.23210 0.23875 Alpha virt. eigenvalues -- 0.23996 0.24053 0.24248 0.24292 0.24559 Alpha virt. eigenvalues -- 0.24576 0.25218 0.25561 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11705 -1.05334 -1.00407 -0.96717 -0.92995 1 1 C 1S 0.37755 -0.14369 -0.16346 -0.26956 -0.10446 2 1PX 0.08842 0.12727 -0.15747 -0.02669 0.09781 3 1PY -0.10254 0.00379 0.09887 -0.10797 -0.07777 4 1PZ 0.01779 0.02214 -0.07503 0.03449 0.03029 5 2 C 1S 0.37755 0.14374 -0.16346 -0.26954 0.10447 6 1PX -0.08841 0.12728 0.15744 0.02671 0.09781 7 1PY -0.10253 -0.00379 0.09887 -0.10797 0.07780 8 1PZ 0.01784 -0.02215 -0.07507 0.03447 -0.03034 9 3 C 1S 0.37312 -0.13374 -0.21254 0.12354 0.11122 10 1PX 0.07614 0.08428 -0.11736 -0.03037 -0.07232 11 1PY 0.07291 -0.00813 -0.06888 -0.14054 -0.07461 12 1PZ -0.06240 0.04447 -0.02433 -0.03098 -0.03528 13 4 H 1S 0.12951 -0.05713 -0.08045 0.05267 0.05007 14 5 C 1S 0.37311 0.13378 -0.21253 0.12352 -0.11127 15 1PX -0.07617 0.08428 0.11737 0.03036 -0.07230 16 1PY 0.07291 0.00815 -0.06887 -0.14053 0.07461 17 1PZ -0.06237 -0.04448 -0.02435 -0.03099 0.03530 18 6 H 1S 0.12951 0.05716 -0.08042 0.05267 -0.05010 19 7 C 1S 0.16023 -0.27284 0.20472 -0.30997 -0.33546 20 1PX 0.03535 0.02754 -0.08361 -0.04177 0.01644 21 1PY -0.06262 0.07351 -0.03089 0.00450 -0.00466 22 1PZ 0.01301 0.00491 -0.03765 -0.01418 -0.00485 23 8 H 1S 0.05552 -0.10320 0.08242 -0.13723 -0.15687 24 9 H 1S 0.06056 -0.10296 0.08925 -0.14015 -0.14610 25 10 C 1S 0.13888 -0.31968 0.33571 -0.09722 -0.14185 26 1PX 0.04859 -0.06533 0.03208 -0.03535 -0.03167 27 1PY -0.01755 0.02224 -0.01938 -0.10059 -0.13294 28 1PZ 0.00736 -0.00081 -0.01877 -0.02673 -0.03497 29 11 H 1S 0.04584 -0.12361 0.14653 -0.04620 -0.07140 30 12 H 1S 0.05905 -0.13374 0.13828 -0.03454 -0.05503 31 13 C 1S 0.15814 -0.29750 0.28973 0.17542 0.22137 32 1PX 0.03170 -0.00802 -0.02769 0.04024 0.04398 33 1PY 0.01371 -0.04307 0.05065 -0.08954 -0.10831 34 1PZ 0.04345 -0.05405 0.02161 0.02947 0.02948 35 14 H 1S 0.05309 -0.11505 0.12624 0.08572 0.11088 36 15 H 1S 0.06996 -0.12268 0.12106 0.06832 0.08706 37 16 C 1S 0.21370 -0.22283 0.09276 0.32849 0.33422 38 1PX 0.03750 0.03640 -0.07898 0.00910 -0.03455 39 1PY 0.06619 -0.06380 0.00948 -0.01128 0.00539 40 1PZ 0.01659 0.01859 -0.06938 -0.00973 -0.01962 41 17 H 1S 0.07541 -0.09095 0.04510 0.14765 0.15683 42 18 H 1S 0.09625 -0.07067 0.03405 0.17168 0.13153 43 19 C 1S 0.16022 0.27289 0.20471 -0.30991 0.33550 44 1PX -0.03533 0.02757 0.08363 0.04178 0.01643 45 1PY -0.06262 -0.07352 -0.03088 0.00450 0.00467 46 1PZ 0.01305 -0.00485 -0.03760 -0.01421 0.00488 47 20 H 1S 0.05551 0.10321 0.08242 -0.13723 0.15690 48 21 H 1S 0.06057 0.10300 0.08925 -0.14011 0.14609 49 22 C 1S 0.13885 0.31972 0.33567 -0.09717 0.14188 50 1PX -0.04858 -0.06534 -0.03207 0.03539 -0.03174 51 1PY -0.01754 -0.02224 -0.01939 -0.10057 0.13295 52 1PZ 0.00733 0.00074 -0.01883 -0.02668 0.03492 53 23 H 1S 0.04583 0.12362 0.14652 -0.04617 0.07141 54 24 H 1S 0.05905 0.13376 0.13824 -0.03453 0.05503 55 25 C 1S 0.15807 0.29752 0.28973 0.17542 -0.22140 56 1PX -0.03173 -0.00808 0.02763 -0.04027 0.04402 57 1PY 0.01370 0.04308 0.05065 -0.08952 0.10833 58 1PZ 0.04341 0.05404 0.02162 0.02942 -0.02942 59 26 H 1S 0.06991 0.12269 0.12109 0.06833 -0.08708 60 27 H 1S 0.05307 0.11506 0.12624 0.08572 -0.11090 61 28 C 1S 0.21366 0.22282 0.09275 0.32846 -0.33427 62 1PX -0.03748 0.03645 0.07900 -0.00907 -0.03459 63 1PY 0.06618 0.06381 0.00948 -0.01129 -0.00538 64 1PZ 0.01664 -0.01854 -0.06934 -0.00971 0.01958 65 29 H 1S 0.09626 0.07067 0.03406 0.17165 -0.13153 66 30 H 1S 0.07540 0.09093 0.04508 0.14767 -0.15686 6 7 8 9 10 O O O O O Eigenvalues -- -0.85718 -0.81859 -0.80594 -0.74185 -0.69442 1 1 C 1S 0.18634 -0.02308 -0.25617 -0.06504 -0.21647 2 1PX -0.13543 -0.12242 -0.15302 0.05574 0.13381 3 1PY -0.01454 0.14319 -0.10507 -0.10715 0.09439 4 1PZ 0.00731 -0.08136 0.06764 0.05512 -0.03929 5 2 C 1S -0.18638 -0.02303 -0.25609 0.06501 0.21668 6 1PX -0.13536 0.12242 0.15310 0.05567 0.13367 7 1PY 0.01455 0.14321 -0.10511 0.10707 -0.09430 8 1PZ -0.00722 -0.08145 0.06760 -0.05512 0.03926 9 3 C 1S 0.25155 -0.04138 0.26108 0.20436 -0.20611 10 1PX -0.12982 -0.09220 0.02902 -0.10468 0.07681 11 1PY -0.00346 -0.14276 -0.10411 -0.03579 -0.15651 12 1PZ -0.02310 -0.05529 0.10464 0.03755 -0.03466 13 4 H 1S 0.12929 -0.01925 0.17409 0.13943 -0.12621 14 5 C 1S -0.25148 -0.04138 0.26122 -0.20426 0.20592 15 1PX -0.12976 0.09217 -0.02893 -0.10474 0.07695 16 1PY 0.00343 -0.14275 -0.10408 0.03582 0.15659 17 1PZ 0.02321 -0.05536 0.10464 -0.03743 0.03458 18 6 H 1S -0.12922 -0.01927 0.17417 -0.13936 0.12612 19 7 C 1S 0.16392 0.27268 0.04574 -0.17450 0.11507 20 1PX 0.10423 0.06053 -0.18222 -0.14168 -0.13556 21 1PY 0.01198 0.08729 -0.00142 -0.08418 0.16100 22 1PZ 0.06423 0.01814 -0.01653 -0.00356 -0.06311 23 8 H 1S 0.08244 0.15032 0.04630 -0.08702 0.11879 24 9 H 1S 0.06070 0.14901 0.00029 -0.12339 0.11411 25 10 C 1S -0.24867 -0.19514 0.21624 0.27110 0.05334 26 1PX 0.07846 0.08387 -0.05354 -0.13772 -0.06562 27 1PY 0.07959 0.11784 0.10593 0.02934 0.14493 28 1PZ 0.07898 0.06523 0.05539 0.05757 0.03526 29 11 H 1S -0.15054 -0.11459 0.12175 0.16052 0.07408 30 12 H 1S -0.10542 -0.09433 0.12951 0.19335 0.04760 31 13 C 1S -0.23657 -0.17936 -0.23291 -0.21950 -0.12841 32 1PX 0.10471 0.10889 -0.03839 -0.06470 0.02186 33 1PY -0.07505 -0.10306 0.09751 0.11635 -0.10009 34 1PZ 0.06701 0.05441 0.06271 0.11730 0.06762 35 14 H 1S -0.14007 -0.10538 -0.13219 -0.13327 -0.04777 36 15 H 1S -0.11071 -0.07972 -0.13589 -0.16341 -0.09458 37 16 C 1S 0.20308 0.26343 -0.02726 0.01870 0.24324 38 1PX 0.06777 0.05302 0.08846 0.06165 -0.02772 39 1PY 0.00575 -0.09220 0.01104 0.02486 -0.20411 40 1PZ 0.11133 0.03249 0.16170 0.17944 -0.01549 41 17 H 1S 0.10003 0.14112 0.00364 0.03543 0.19302 42 18 H 1S 0.07323 0.17442 -0.03170 -0.02870 0.16489 43 19 C 1S -0.16382 0.27275 0.04569 0.17446 -0.11519 44 1PX 0.10429 -0.06063 0.18219 -0.14166 -0.13560 45 1PY -0.01195 0.08729 -0.00144 0.08414 -0.16108 46 1PZ -0.06414 0.01805 -0.01644 0.00336 0.06319 47 20 H 1S -0.08236 0.15037 0.04624 0.08702 -0.11892 48 21 H 1S -0.06065 0.14902 0.00024 0.12340 -0.11415 49 22 C 1S 0.24867 -0.19523 0.21622 -0.27104 -0.05331 50 1PX 0.07854 -0.08401 0.05345 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-0.05256 -0.08857 42 18 H 1S -0.12769 0.14281 -0.12607 -0.03531 0.10894 43 19 C 1S 0.14337 0.01228 0.00101 -0.04886 0.03347 44 1PX -0.02232 0.07066 -0.02025 -0.09095 -0.01711 45 1PY 0.10581 0.00407 -0.24437 -0.20428 0.20389 46 1PZ -0.01628 -0.19348 0.04910 0.20918 0.18782 47 20 H 1S 0.09904 -0.06394 -0.09024 -0.03927 0.19451 48 21 H 1S 0.11445 0.09819 -0.11097 -0.19414 -0.01022 49 22 C 1S -0.19105 0.02284 -0.01079 0.04780 -0.07211 50 1PX -0.14653 -0.06168 -0.21999 0.02066 0.16888 51 1PY -0.02316 0.12284 -0.09427 -0.11225 -0.08071 52 1PZ -0.07733 -0.14999 0.12620 0.23424 0.09972 53 23 H 1S -0.12148 0.08435 -0.18143 -0.10579 -0.03064 54 24 H 1S -0.17265 -0.11188 -0.00378 0.17095 0.09776 55 25 C 1S 0.19364 -0.02439 0.00883 -0.03917 0.05391 56 1PX -0.01549 -0.14840 -0.14851 0.01826 0.27468 57 1PY -0.02161 0.11044 0.11070 -0.06478 -0.18268 58 1PZ -0.15466 -0.14121 0.16290 0.19841 -0.02253 59 26 H 1S 0.16820 0.13542 -0.01348 -0.14115 -0.09362 60 27 H 1S 0.12233 -0.09782 -0.15002 -0.02860 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30 H 1S -0.01373 -0.04560 -0.13363 0.05078 0.05070 46 47 48 49 50 V V V V V Eigenvalues -- 0.19760 0.19955 0.20538 0.21185 0.21277 1 1 C 1S 0.04752 0.25793 0.09352 -0.10157 -0.02117 2 1PX -0.19731 -0.24508 -0.08952 0.09520 -0.08328 3 1PY -0.29433 -0.02098 0.01155 -0.01519 0.06569 4 1PZ 0.04052 -0.02827 -0.02181 0.06024 -0.09002 5 2 C 1S -0.04761 0.25774 0.09351 -0.10210 0.01880 6 1PX -0.19742 0.24501 0.08916 -0.09344 -0.08544 7 1PY 0.29435 -0.02103 0.01169 -0.01341 -0.06597 8 1PZ -0.04050 -0.02812 -0.02183 0.05817 0.09139 9 3 C 1S -0.29363 -0.11519 0.07693 0.02986 -0.00955 10 1PX 0.00983 0.06902 -0.02855 -0.03280 0.02104 11 1PY -0.09873 -0.09116 -0.05575 0.01858 0.03316 12 1PZ 0.24399 0.12468 0.09206 -0.05439 -0.08772 13 4 H 1S 0.00422 -0.01148 -0.16620 0.01734 0.10061 14 5 C 1S 0.29355 -0.11511 0.07713 0.02991 0.01004 15 1PX 0.00970 -0.06903 0.02856 0.03214 0.02170 16 1PY 0.09881 -0.09119 -0.05554 0.01952 -0.03263 17 1PZ -0.24412 0.12473 0.09203 -0.05643 0.08622 18 6 H 1S -0.00401 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-- 0.23157 0.23210 0.23875 0.23996 0.24053 1 1 C 1S -0.09760 0.21841 -0.03950 0.01611 0.05433 2 1PX -0.14664 0.26307 0.06940 -0.01728 0.05667 3 1PY -0.07119 -0.03884 -0.05793 0.03641 -0.01112 4 1PZ 0.05424 -0.00343 0.02856 -0.02226 -0.04340 5 2 C 1S 0.09742 -0.21850 -0.03956 0.01576 -0.05431 6 1PX -0.14690 0.26298 -0.06933 0.01769 0.05676 7 1PY 0.07160 0.03880 -0.05798 0.03637 0.01116 8 1PZ -0.05453 0.00334 0.02868 -0.02207 0.04336 9 3 C 1S -0.12269 -0.17761 0.04653 0.15648 0.14940 10 1PX -0.03692 -0.06276 -0.05548 -0.11320 -0.10702 11 1PY 0.00682 -0.04602 -0.03533 -0.04099 -0.02128 12 1PZ -0.05098 -0.09302 0.03174 0.11000 0.27774 13 4 H 1S 0.11613 0.18352 -0.07863 -0.23394 -0.35748 14 5 C 1S 0.12537 0.17733 0.04617 0.15602 -0.14987 15 1PX -0.03531 -0.06290 0.05530 0.11286 -0.10750 16 1PY -0.00668 0.04605 -0.03528 -0.04095 0.02145 17 1PZ 0.05329 0.09266 0.03124 0.10908 -0.27806 18 6 H 1S -0.12030 -0.18298 -0.07794 -0.23280 0.35822 19 7 C 1S 0.03433 -0.17914 0.34643 -0.18700 -0.04226 20 1PX 0.09729 -0.02918 0.01204 0.00687 0.03831 21 1PY 0.06742 -0.16573 0.16400 -0.09298 0.00568 22 1PZ -0.10255 0.17278 -0.02524 0.02606 0.00973 23 8 H 1S 0.03259 0.09001 -0.28168 0.15029 0.03504 24 9 H 1S -0.15099 0.32651 -0.29726 0.16750 0.02845 25 10 C 1S 0.02760 0.07243 -0.08733 0.06911 0.25231 26 1PX 0.03439 -0.04778 -0.00850 -0.01104 -0.14668 27 1PY 0.04097 0.09221 -0.05530 0.06583 0.02542 28 1PZ 0.03280 -0.11843 0.01682 -0.02961 0.06842 29 11 H 1S 0.00946 -0.18085 0.09051 -0.08938 -0.19494 30 12 H 1S -0.02300 0.03068 0.03940 -0.02283 -0.26430 31 13 C 1S 0.06117 0.03669 0.13806 0.05340 0.04061 32 1PX -0.24108 -0.04751 0.01314 -0.05547 0.01819 33 1PY -0.15252 -0.05335 -0.03418 -0.08737 -0.04085 34 1PZ 0.06333 0.03576 -0.05705 0.04434 -0.05913 35 14 H 1S -0.26716 -0.07020 -0.11429 -0.10516 -0.04258 36 15 H 1S 0.17054 0.03463 -0.12650 0.03151 -0.06370 37 16 C 1S -0.04454 0.01707 -0.17398 -0.26836 -0.02627 38 1PX 0.24424 0.08484 0.05116 0.11334 0.08653 39 1PY 0.05682 -0.03266 0.07929 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59 26 H 1S -0.17181 -0.03471 -0.12648 0.03207 0.06377 60 27 H 1S 0.26814 0.07010 -0.11443 -0.10477 0.04296 61 28 C 1S 0.04592 -0.01739 -0.17383 -0.26828 0.02709 62 1PX 0.24437 0.08494 -0.05103 -0.11291 0.08685 63 1PY -0.05875 0.03273 0.07928 0.12764 -0.04143 64 1PZ 0.13679 0.01830 -0.03441 -0.12672 0.07544 65 29 H 1S 0.17067 0.10131 0.08958 0.09173 0.05050 66 30 H 1S -0.26347 -0.02305 0.19590 0.35437 -0.13026 61 62 63 64 65 V V V V V Eigenvalues -- 0.24248 0.24292 0.24559 0.24576 0.25218 1 1 C 1S -0.01032 0.08153 -0.00750 -0.02281 0.20981 2 1PX 0.01675 0.09270 0.01993 -0.06287 0.32343 3 1PY -0.03962 0.03308 -0.00046 0.07452 -0.12889 4 1PZ 0.02216 -0.04056 -0.00015 -0.04414 0.03890 5 2 C 1S -0.00974 -0.08164 -0.00817 0.02256 -0.20983 6 1PX -0.01733 0.09253 -0.01788 -0.06347 0.32341 7 1PY -0.03920 -0.03347 0.00211 -0.07451 0.12890 8 1PZ 0.02184 0.04074 -0.00171 0.04416 -0.03903 9 3 C 1S -0.01836 0.08614 0.06368 0.13457 -0.06537 10 1PX -0.00032 -0.05820 -0.04502 -0.02299 -0.09750 11 1PY 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1PX 0.20365 0.13944 -0.10475 0.10365 0.00229 51 1PY -0.02738 -0.02287 -0.05331 0.00661 0.07245 52 1PZ 0.03258 0.00936 -0.12376 0.11425 0.03389 53 23 H 1S -0.27956 -0.22068 0.07854 -0.02800 -0.05893 54 24 H 1S -0.33279 -0.24358 0.20372 -0.16128 -0.06984 55 25 C 1S -0.18043 -0.25871 -0.32299 0.26126 0.11557 56 1PX -0.09829 -0.06771 0.05219 -0.05893 -0.01954 57 1PY -0.02268 0.01075 0.04211 0.00171 -0.04141 58 1PZ 0.05634 0.10696 0.23312 -0.20931 -0.06159 59 26 H 1S 0.11379 0.20900 0.36843 -0.32449 -0.11646 60 27 H 1S 0.17929 0.23554 0.22641 -0.15955 -0.08481 61 28 C 1S -0.05048 0.07281 -0.00347 0.12488 -0.11500 62 1PX 0.03033 0.05940 -0.01541 0.00640 0.06222 63 1PY 0.05044 -0.02638 0.01851 -0.09974 0.04413 64 1PZ -0.00586 0.01379 -0.11964 0.09938 0.08539 65 29 H 1S 0.05273 -0.03249 -0.04815 -0.08740 0.18426 66 30 H 1S 0.04162 -0.10092 0.06267 -0.16446 0.02388 66 V Eigenvalues -- 0.25561 1 1 C 1S -0.09829 2 1PX -0.14354 3 1PY 0.08135 4 1PZ -0.05810 5 2 C 1S 0.09829 6 1PX -0.14351 7 1PY 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1.08744 50 1PX 0.00000 0.00000 0.00000 0.00000 1.03089 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.00135 52 1PZ 0.00000 1.12031 53 23 H 1S 0.00000 0.00000 0.87827 54 24 H 1S 0.00000 0.00000 0.00000 0.86839 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 1.08736 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 1.08531 57 1PY 0.00000 1.01519 58 1PZ 0.00000 0.00000 1.05646 59 26 H 1S 0.00000 0.00000 0.00000 0.86606 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.87979 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 28 C 1S 1.08820 62 1PX 0.00000 1.07360 63 1PY 0.00000 0.00000 1.04823 64 1PZ 0.00000 0.00000 0.00000 1.05630 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.86536 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.87351 Gross orbital populations: 1 1 1 C 1S 1.10750 2 1PX 0.95972 3 1PY 0.96612 4 1PZ 1.01959 5 2 C 1S 1.10750 6 1PX 0.95974 7 1PY 0.96611 8 1PZ 1.01955 9 3 C 1S 1.10281 10 1PX 0.97391 11 1PY 0.98537 12 1PZ 1.05292 13 4 H 1S 0.87412 14 5 C 1S 1.10280 15 1PX 0.97393 16 1PY 0.98537 17 1PZ 1.05289 18 6 H 1S 0.87411 19 7 C 1S 1.07735 20 1PX 1.01014 21 1PY 1.04648 22 1PZ 1.12246 23 8 H 1S 0.85934 24 9 H 1S 0.86017 25 10 C 1S 1.08744 26 1PX 1.03093 27 1PY 1.00137 28 1PZ 1.12026 29 11 H 1S 0.87827 30 12 H 1S 0.86841 31 13 C 1S 1.08736 32 1PX 1.08540 33 1PY 1.01519 34 1PZ 1.05637 35 14 H 1S 0.87979 36 15 H 1S 0.86604 37 16 C 1S 1.08819 38 1PX 1.07366 39 1PY 1.04824 40 1PZ 1.05623 41 17 H 1S 0.87350 42 18 H 1S 0.86537 43 19 C 1S 1.07735 44 1PX 1.01011 45 1PY 1.04649 46 1PZ 1.12250 47 20 H 1S 0.85934 48 21 H 1S 0.86016 49 22 C 1S 1.08744 50 1PX 1.03089 51 1PY 1.00135 52 1PZ 1.12031 53 23 H 1S 0.87827 54 24 H 1S 0.86839 55 25 C 1S 1.08736 56 1PX 1.08531 57 1PY 1.01519 58 1PZ 1.05646 59 26 H 1S 0.86606 60 27 H 1S 0.87979 61 28 C 1S 1.08820 62 1PX 1.07360 63 1PY 1.04823 64 1PZ 1.05630 65 29 H 1S 0.86536 66 30 H 1S 0.87351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.052932 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.052900 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114997 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.874118 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.114990 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874114 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256436 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860173 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.240000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878270 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868407 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.244320 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.879793 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866039 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.266318 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873502 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865374 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.256445 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859336 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860156 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.239999 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.878273 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868394 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.244319 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866065 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.879790 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.266327 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.865363 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873514 Mulliken charges: 1 1 C -0.052932 2 C -0.052900 3 C -0.114997 4 H 0.125882 5 C -0.114990 6 H 0.125886 7 C -0.256436 8 H 0.140665 9 H 0.139827 10 C -0.240000 11 H 0.121730 12 H 0.131593 13 C -0.244320 14 H 0.120207 15 H 0.133961 16 C -0.266318 17 H 0.126498 18 H 0.134626 19 C -0.256445 20 H 0.140664 21 H 0.139844 22 C -0.239999 23 H 0.121727 24 H 0.131606 25 C -0.244319 26 H 0.133935 27 H 0.120210 28 C -0.266327 29 H 0.134637 30 H 0.126486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052932 2 C -0.052900 3 C 0.010885 5 C 0.010896 7 C 0.024056 10 C 0.013324 13 C 0.009847 16 C -0.005195 19 C 0.024063 22 C 0.013334 25 C 0.009827 28 C -0.005204 APT charges: 1 1 C 0.026531 2 C 0.026593 3 C -0.080795 4 H 0.093880 5 C -0.080801 6 H 0.093886 7 C -0.299823 8 H 0.135613 9 H 0.124491 10 C -0.214472 11 H 0.112351 12 H 0.122708 13 C -0.217431 14 H 0.110181 15 H 0.116570 16 C -0.266706 17 H 0.114481 18 H 0.122374 19 C -0.299823 20 H 0.135605 21 H 0.124484 22 C -0.214460 23 H 0.112360 24 H 0.122723 25 C -0.217444 26 H 0.116562 27 H 0.110189 28 C -0.266701 29 H 0.122381 30 H 0.114463 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026531 2 C 0.026593 3 C 0.013084 5 C 0.013085 7 C -0.039718 10 C 0.020588 13 C 0.009320 16 C -0.029851 19 C -0.039734 22 C 0.020624 25 C 0.009308 28 C -0.029857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.1253 Z= -0.5663 Tot= 0.5800 N-N= 4.203052963030D+02 E-N=-7.566948765739D+02 KE=-4.371310075748D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117053 -1.182820 2 O -1.053342 -1.123377 3 O -1.004072 -1.062736 4 O -0.967175 -1.037429 5 O -0.929954 -0.999445 6 O -0.857180 -0.921038 7 O -0.818591 -0.875713 8 O -0.805942 -0.859800 9 O -0.741845 -0.805883 10 O -0.694421 -0.755249 11 O -0.670828 -0.741993 12 O -0.617029 -0.662613 13 O -0.600253 -0.628441 14 O -0.586699 -0.638734 15 O -0.564939 -0.617591 16 O -0.559922 -0.593193 17 O -0.523391 -0.568007 18 O -0.513215 -0.556707 19 O -0.507001 -0.554292 20 O -0.502092 -0.535529 21 O -0.468318 -0.509988 22 O -0.468210 -0.517843 23 O -0.461341 -0.511487 24 O -0.451479 -0.480293 25 O -0.441173 -0.477606 26 O -0.431543 -0.501120 27 O -0.431340 -0.476069 28 O -0.418388 -0.474486 29 O -0.401635 -0.465818 30 O -0.401129 -0.456564 31 O -0.389075 -0.440846 32 O -0.371681 -0.419008 33 O -0.320219 -0.404835 34 V 0.059403 -0.305490 35 V 0.134838 -0.247132 36 V 0.136144 -0.244743 37 V 0.150136 -0.220671 38 V 0.157120 -0.223384 39 V 0.160925 -0.210428 40 V 0.162381 -0.228677 41 V 0.164436 -0.232372 42 V 0.168899 -0.222472 43 V 0.178972 -0.220527 44 V 0.179523 -0.231606 45 V 0.183721 -0.245403 46 V 0.197596 -0.237550 47 V 0.199548 -0.249096 48 V 0.205377 -0.271945 49 V 0.211850 -0.256680 50 V 0.212766 -0.263455 51 V 0.216121 -0.259253 52 V 0.224261 -0.262636 53 V 0.225654 -0.251102 54 V 0.226590 -0.250206 55 V 0.231326 -0.271872 56 V 0.231572 -0.248503 57 V 0.232096 -0.253595 58 V 0.238749 -0.280657 59 V 0.239963 -0.273244 60 V 0.240533 -0.265693 61 V 0.242475 -0.269860 62 V 0.242922 -0.272465 63 V 0.245589 -0.265765 64 V 0.245761 -0.263474 65 V 0.252183 -0.230258 66 V 0.255608 -0.256000 Total kinetic energy from orbitals=-4.371310075748D+01 Exact polarizability: 113.472 0.001 76.455 -0.008 -2.675 64.700 Approx polarizability: 73.348 0.000 53.679 -0.006 -2.549 47.422 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 --- -2.4547 -1.9616 -1.3116 -0.0154 0.1701 0.2775 Low frequencies --- 43.1768 76.2116 93.9154 Diagonal vibrational polarizability: 6.1771023 4.5528917 8.4265636 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 -- 43.1767 76.2116 93.9154 Red. masses -- 2.5591 2.0668 2.6311 Frc consts -- 0.0028 0.0071 0.0137 IR Inten -- 0.0489 0.0055 0.0101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.03 0.00 0.05 -0.02 0.00 0.03 2 6 0.00 0.00 0.07 -0.03 0.00 -0.05 -0.02 0.00 -0.03 3 6 0.00 0.00 0.06 0.01 0.00 0.05 0.00 -0.02 -0.04 4 1 0.00 -0.01 0.06 0.07 -0.01 0.07 -0.07 -0.10 -0.07 5 6 0.00 0.00 0.06 0.01 0.00 -0.05 0.00 0.02 0.04 6 1 0.00 -0.01 0.06 0.07 0.01 -0.07 -0.07 0.10 0.07 7 6 0.01 0.00 0.04 -0.05 0.01 0.12 -0.05 0.02 0.13 8 1 -0.07 -0.07 0.08 -0.12 -0.12 0.22 -0.05 -0.06 0.21 9 1 0.07 0.09 0.12 -0.05 0.16 0.22 -0.10 0.12 0.18 10 6 0.07 -0.01 -0.13 0.01 0.00 -0.06 -0.03 0.01 0.07 11 1 0.17 0.00 -0.23 0.10 0.01 -0.14 -0.06 0.05 0.13 12 1 -0.05 -0.03 -0.22 -0.11 -0.04 -0.14 0.01 -0.10 0.06 13 6 0.17 0.01 -0.08 0.10 0.02 -0.03 0.02 0.09 -0.07 14 1 0.23 0.01 -0.22 0.16 0.03 -0.17 0.04 0.08 -0.10 15 1 0.31 0.02 0.03 0.24 0.06 0.08 -0.02 0.20 -0.06 16 6 0.01 0.00 0.05 -0.05 0.01 0.08 0.08 0.03 -0.16 17 1 -0.10 0.10 0.03 -0.16 0.14 0.10 0.14 -0.11 -0.26 18 1 0.00 -0.09 0.16 -0.09 -0.12 0.18 0.15 0.16 -0.24 19 6 -0.01 0.00 0.04 -0.05 -0.01 -0.12 -0.05 -0.02 -0.13 20 1 0.07 -0.07 0.08 -0.12 0.12 -0.22 -0.05 0.06 -0.21 21 1 -0.07 0.09 0.12 -0.05 -0.16 -0.21 -0.10 -0.12 -0.18 22 6 -0.07 -0.01 -0.13 0.01 0.00 0.06 -0.03 -0.01 -0.07 23 1 -0.17 0.00 -0.23 0.10 -0.01 0.14 -0.06 -0.05 -0.13 24 1 0.05 -0.03 -0.22 -0.11 0.04 0.14 0.01 0.10 -0.06 25 6 -0.17 0.01 -0.08 0.10 -0.02 0.03 0.02 -0.09 0.07 26 1 -0.31 0.02 0.03 0.24 -0.06 -0.08 -0.02 -0.20 0.06 27 1 -0.23 0.01 -0.22 0.17 -0.03 0.17 0.04 -0.08 0.10 28 6 -0.01 0.00 0.05 -0.05 -0.01 -0.08 0.08 -0.03 0.16 29 1 0.00 -0.09 0.16 -0.09 0.12 -0.18 0.15 -0.16 0.24 30 1 0.10 0.10 0.03 -0.16 -0.14 -0.10 0.14 0.11 0.26 4 5 6 A A A Frequencies -- 194.0330 215.2140 238.8297 Red. masses -- 2.7238 2.1809 1.6368 Frc consts -- 0.0604 0.0595 0.0550 IR Inten -- 0.3964 4.4360 0.6865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.05 0.00 0.00 0.10 -0.01 0.01 -0.01 2 6 0.00 0.08 -0.05 0.00 0.00 0.10 -0.01 -0.01 0.01 3 6 0.01 0.09 -0.01 0.00 -0.02 0.06 -0.02 0.01 0.00 4 1 -0.03 0.11 -0.03 -0.04 -0.09 0.03 -0.02 0.02 0.00 5 6 -0.01 0.09 -0.01 0.00 -0.02 0.06 -0.02 -0.01 0.00 6 1 0.03 0.11 -0.03 0.04 -0.09 0.03 -0.02 -0.02 0.00 7 6 -0.11 -0.01 0.03 0.09 0.00 -0.10 0.00 0.00 -0.06 8 1 -0.14 -0.07 0.07 0.11 0.20 -0.28 0.04 0.10 -0.15 9 1 -0.23 0.04 0.02 0.20 -0.22 -0.21 -0.01 -0.13 -0.15 10 6 -0.03 -0.13 0.08 0.07 0.00 0.04 -0.01 -0.05 0.10 11 1 -0.16 -0.17 0.18 -0.02 -0.02 0.11 -0.18 -0.07 0.25 12 1 0.09 -0.26 0.13 0.17 0.00 0.10 0.17 -0.15 0.19 13 6 0.10 -0.02 -0.04 0.05 0.01 -0.01 0.08 0.05 -0.05 14 1 0.18 -0.07 -0.13 0.04 0.01 0.02 0.15 0.07 -0.24 15 1 0.12 0.11 0.02 0.01 0.03 -0.03 0.19 0.18 0.07 16 6 0.11 0.02 -0.03 0.10 0.01 -0.05 -0.04 0.00 0.01 17 1 0.15 -0.04 -0.05 0.15 -0.12 -0.14 -0.13 0.09 0.01 18 1 0.18 0.07 -0.02 0.18 0.13 -0.11 -0.07 -0.08 0.08 19 6 0.11 -0.01 0.03 -0.09 0.00 -0.09 0.00 0.00 0.06 20 1 0.14 -0.07 0.07 -0.11 0.20 -0.28 0.04 -0.10 0.15 21 1 0.23 0.04 0.02 -0.20 -0.21 -0.21 -0.01 0.13 0.15 22 6 0.03 -0.13 0.08 -0.07 0.00 0.04 -0.01 0.05 -0.10 23 1 0.16 -0.17 0.18 0.02 -0.02 0.11 -0.18 0.07 -0.25 24 1 -0.09 -0.26 0.13 -0.17 0.00 0.10 0.17 0.15 -0.19 25 6 -0.10 -0.02 -0.04 -0.05 0.01 -0.01 0.08 -0.05 0.05 26 1 -0.12 0.11 0.02 -0.01 0.03 -0.03 0.19 -0.18 -0.07 27 1 -0.18 -0.07 -0.13 -0.04 0.01 0.02 0.15 -0.07 0.24 28 6 -0.11 0.02 -0.03 -0.10 0.01 -0.05 -0.04 0.00 -0.01 29 1 -0.18 0.07 -0.02 -0.18 0.13 -0.11 -0.07 0.08 -0.08 30 1 -0.15 -0.04 -0.05 -0.15 -0.12 -0.14 -0.13 -0.09 -0.01 7 8 9 A A A Frequencies -- 248.8067 377.4655 391.8265 Red. masses -- 1.6896 2.8193 4.0727 Frc consts -- 0.0616 0.2367 0.3684 IR Inten -- 0.5913 4.7238 2.7636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 -0.12 0.04 0.14 -0.02 0.08 0.21 2 6 0.00 0.03 0.03 -0.12 -0.04 -0.14 0.02 0.08 0.21 3 6 0.00 0.03 0.02 0.02 0.00 0.11 -0.01 0.03 0.04 4 1 -0.03 0.00 0.01 0.12 -0.12 0.13 0.03 -0.11 0.05 5 6 0.00 0.03 0.02 0.02 0.00 -0.11 0.01 0.03 0.04 6 1 0.03 0.00 0.01 0.12 0.13 -0.14 -0.03 -0.11 0.05 7 6 -0.02 0.00 0.05 -0.04 0.05 -0.07 -0.08 -0.11 -0.02 8 1 -0.09 -0.09 0.11 -0.08 0.24 -0.28 -0.18 0.03 -0.22 9 1 -0.02 0.10 0.12 0.12 -0.17 -0.17 0.02 -0.29 -0.12 10 6 0.01 0.01 -0.08 -0.04 0.05 -0.03 -0.13 -0.07 -0.05 11 1 0.13 0.02 -0.20 -0.02 -0.02 -0.09 -0.13 0.00 -0.01 12 1 -0.14 0.08 -0.16 -0.07 0.09 -0.04 -0.13 -0.12 -0.06 13 6 -0.05 -0.06 0.03 0.05 0.04 0.06 -0.10 -0.01 -0.11 14 1 -0.11 -0.10 0.23 0.09 -0.01 0.06 -0.05 -0.08 -0.10 15 1 -0.18 -0.16 -0.09 0.04 0.06 0.06 -0.11 0.01 -0.11 16 6 0.10 0.01 -0.04 0.10 0.05 0.02 -0.09 0.12 -0.02 17 1 0.23 -0.16 -0.08 0.16 -0.10 -0.07 -0.14 0.19 0.01 18 1 0.20 0.17 -0.12 0.18 0.18 -0.05 -0.11 0.05 0.04 19 6 0.02 0.00 0.05 -0.05 -0.05 0.07 0.08 -0.12 -0.02 20 1 0.09 -0.09 0.11 -0.08 -0.24 0.28 0.18 0.03 -0.21 21 1 0.01 0.10 0.12 0.12 0.17 0.17 -0.02 -0.29 -0.12 22 6 -0.01 0.01 -0.08 -0.04 -0.05 0.03 0.13 -0.07 -0.05 23 1 -0.13 0.02 -0.20 -0.02 0.02 0.09 0.13 0.00 -0.01 24 1 0.14 0.08 -0.16 -0.07 -0.09 0.04 0.13 -0.12 -0.06 25 6 0.05 -0.06 0.03 0.05 -0.04 -0.06 0.10 -0.01 -0.11 26 1 0.18 -0.16 -0.09 0.04 -0.06 -0.06 0.11 0.01 -0.11 27 1 0.11 -0.10 0.23 0.09 0.01 -0.06 0.05 -0.08 -0.10 28 6 -0.10 0.01 -0.04 0.10 -0.05 -0.02 0.09 0.12 -0.02 29 1 -0.20 0.17 -0.12 0.18 -0.18 0.05 0.11 0.05 0.04 30 1 -0.23 -0.16 -0.08 0.16 0.09 0.07 0.14 0.19 0.01 10 11 12 A A A Frequencies -- 442.6323 443.5792 486.2224 Red. masses -- 3.5169 3.6992 3.2355 Frc consts -- 0.4060 0.4288 0.4507 IR Inten -- 2.0517 0.0364 0.1224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.11 0.05 -0.08 -0.01 0.00 -0.01 0.21 2 6 0.00 0.14 0.11 0.05 0.08 0.01 0.00 0.01 -0.21 3 6 0.01 0.03 -0.15 0.20 -0.06 0.00 -0.02 -0.06 0.05 4 1 0.08 -0.04 -0.12 0.28 -0.15 0.03 0.04 -0.26 0.06 5 6 -0.02 0.03 -0.15 0.20 0.06 0.00 -0.02 0.06 -0.05 6 1 -0.08 -0.05 -0.12 0.28 0.15 -0.03 0.04 0.26 -0.06 7 6 0.02 0.10 0.04 -0.01 -0.15 -0.02 0.07 -0.05 0.06 8 1 -0.12 0.10 -0.03 0.07 -0.09 -0.05 -0.02 0.07 -0.10 9 1 0.05 0.09 0.04 0.02 -0.22 -0.07 0.23 -0.17 0.01 10 6 0.15 -0.05 0.02 -0.14 0.02 -0.04 0.10 -0.05 0.00 11 1 0.06 -0.07 0.09 -0.07 0.10 -0.06 0.04 0.05 0.12 12 1 0.24 -0.09 0.08 -0.21 0.03 -0.09 0.18 -0.13 0.05 13 6 -0.02 -0.11 -0.03 -0.06 0.08 -0.04 -0.06 -0.05 -0.11 14 1 -0.14 -0.03 0.12 0.02 0.00 -0.09 -0.16 -0.02 0.04 15 1 -0.10 -0.24 -0.11 -0.05 0.15 -0.02 -0.17 -0.17 -0.20 16 6 -0.05 -0.07 -0.01 -0.02 0.11 -0.02 -0.08 0.01 -0.04 17 1 -0.09 0.09 0.14 -0.10 0.25 0.06 -0.15 0.08 -0.04 18 1 -0.14 -0.24 0.09 -0.16 -0.02 -0.04 -0.09 -0.05 0.02 19 6 -0.02 0.10 0.04 -0.01 0.16 0.02 0.07 0.05 -0.06 20 1 0.12 0.10 -0.04 0.07 0.09 0.05 -0.02 -0.07 0.10 21 1 -0.05 0.09 0.04 0.02 0.22 0.07 0.23 0.17 -0.01 22 6 -0.15 -0.05 0.02 -0.14 -0.02 0.04 0.10 0.05 0.00 23 1 -0.06 -0.07 0.09 -0.07 -0.10 0.06 0.04 -0.05 -0.12 24 1 -0.24 -0.09 0.08 -0.22 -0.03 0.09 0.18 0.13 -0.05 25 6 0.02 -0.11 -0.03 -0.06 -0.08 0.04 -0.06 0.05 0.11 26 1 0.10 -0.24 -0.11 -0.04 -0.15 0.02 -0.17 0.17 0.20 27 1 0.14 -0.03 0.12 0.03 0.00 0.09 -0.16 0.02 -0.04 28 6 0.05 -0.07 -0.01 -0.02 -0.11 0.02 -0.08 -0.01 0.04 29 1 0.14 -0.24 0.09 -0.16 0.01 0.04 -0.09 0.05 -0.02 30 1 0.09 0.09 0.14 -0.10 -0.25 -0.06 -0.15 -0.08 0.04 13 14 15 A A A Frequencies -- 492.4374 550.4473 610.5268 Red. masses -- 3.6229 2.3293 2.2651 Frc consts -- 0.5176 0.4158 0.4974 IR Inten -- 0.1258 14.3451 11.6993 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 0.00 0.01 -0.07 -0.06 -0.09 0.02 -0.04 2 6 0.08 -0.13 0.00 -0.01 -0.07 -0.06 -0.09 -0.02 0.04 3 6 -0.01 0.18 0.05 -0.03 0.03 0.10 0.13 -0.03 -0.06 4 1 -0.01 0.28 0.06 -0.05 0.07 0.08 0.18 -0.10 -0.03 5 6 -0.01 -0.18 -0.05 0.03 0.03 0.10 0.13 0.03 0.06 6 1 -0.01 -0.28 -0.06 0.05 0.07 0.08 0.18 0.10 0.03 7 6 -0.04 -0.02 0.00 0.06 -0.01 0.02 -0.06 0.13 -0.03 8 1 -0.13 -0.10 0.04 0.06 -0.15 0.17 -0.12 0.06 0.01 9 1 -0.14 0.05 0.01 0.00 0.15 0.11 -0.07 0.21 0.03 10 6 -0.02 -0.08 -0.02 0.09 -0.03 0.01 0.04 0.01 -0.01 11 1 -0.10 -0.06 0.08 -0.07 0.03 0.21 -0.13 -0.07 0.11 12 1 0.07 -0.17 0.02 0.27 -0.16 0.11 0.22 -0.07 0.09 13 6 -0.03 -0.03 -0.08 -0.04 -0.02 -0.11 0.00 -0.01 -0.04 14 1 -0.02 -0.14 0.08 -0.13 -0.03 0.09 -0.10 -0.02 0.17 15 1 -0.14 -0.09 -0.16 -0.18 -0.16 -0.23 -0.14 -0.14 -0.15 16 6 0.04 0.20 0.03 -0.02 0.10 0.00 0.02 0.01 -0.01 17 1 0.08 0.17 0.05 -0.08 0.13 -0.03 -0.10 0.23 0.12 18 1 0.13 0.22 0.10 0.02 0.09 0.08 -0.14 -0.19 0.06 19 6 -0.04 0.02 0.00 -0.06 -0.01 0.02 -0.06 -0.13 0.03 20 1 -0.13 0.10 -0.04 -0.06 -0.15 0.17 -0.12 -0.06 -0.01 21 1 -0.14 -0.05 -0.01 0.00 0.15 0.11 -0.07 -0.21 -0.03 22 6 -0.02 0.08 0.02 -0.09 -0.03 0.01 0.04 -0.01 0.01 23 1 -0.10 0.06 -0.08 0.07 0.03 0.21 -0.13 0.07 -0.11 24 1 0.07 0.17 -0.02 -0.27 -0.16 0.11 0.22 0.07 -0.09 25 6 -0.03 0.03 0.08 0.04 -0.02 -0.11 0.00 0.01 0.04 26 1 -0.14 0.09 0.16 0.18 -0.16 -0.23 -0.14 0.14 0.15 27 1 -0.02 0.14 -0.08 0.13 -0.03 0.09 -0.10 0.02 -0.17 28 6 0.04 -0.20 -0.03 0.02 0.10 0.00 0.02 -0.01 0.01 29 1 0.13 -0.22 -0.10 -0.02 0.09 0.08 -0.14 0.19 -0.06 30 1 0.08 -0.17 -0.05 0.08 0.13 -0.03 -0.10 -0.23 -0.12 16 17 18 A A A Frequencies -- 702.3514 761.1298 800.7967 Red. masses -- 2.5076 1.6518 1.8783 Frc consts -- 0.7288 0.5638 0.7097 IR Inten -- 0.0634 0.5139 26.4310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.14 -0.10 0.01 -0.02 -0.02 0.02 -0.01 -0.03 2 6 -0.05 0.14 0.10 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 3 6 -0.04 -0.05 0.15 0.07 -0.01 -0.04 -0.05 0.09 -0.04 4 1 0.11 -0.05 0.19 0.05 -0.03 -0.04 -0.06 0.20 -0.05 5 6 -0.04 0.05 -0.15 -0.07 -0.01 -0.04 0.05 0.09 -0.04 6 1 0.11 0.05 -0.19 -0.05 -0.03 -0.04 0.06 0.20 -0.05 7 6 0.03 -0.02 -0.04 0.01 -0.05 0.03 0.07 -0.06 0.07 8 1 0.09 -0.19 0.18 0.10 0.05 -0.04 0.18 0.10 -0.05 9 1 0.00 0.21 0.11 0.02 -0.17 -0.06 0.07 -0.24 -0.07 10 6 0.04 0.02 -0.03 0.00 0.00 0.03 0.05 -0.04 0.07 11 1 -0.15 0.01 0.16 0.11 0.03 -0.07 0.33 0.11 -0.14 12 1 0.24 -0.08 0.11 -0.14 0.02 -0.06 -0.22 0.06 -0.11 13 6 0.00 0.02 -0.03 0.06 0.03 0.01 -0.03 -0.04 -0.02 14 1 -0.03 0.01 0.06 -0.02 -0.06 0.29 0.03 0.02 -0.22 15 1 -0.03 -0.07 -0.07 -0.18 -0.04 -0.15 0.09 0.07 0.08 16 6 -0.01 0.05 0.05 0.09 0.06 -0.02 -0.04 0.02 0.00 17 1 0.03 -0.13 -0.13 -0.11 0.35 0.13 0.07 -0.07 0.00 18 1 0.14 0.23 -0.01 -0.12 -0.24 0.12 0.07 0.13 -0.01 19 6 0.03 0.02 0.04 -0.01 -0.05 0.03 -0.07 -0.06 0.07 20 1 0.09 0.19 -0.18 -0.10 0.05 -0.04 -0.18 0.10 -0.05 21 1 0.00 -0.21 -0.11 -0.01 -0.17 -0.06 -0.07 -0.24 -0.07 22 6 0.04 -0.02 0.03 0.00 0.00 0.03 -0.05 -0.04 0.07 23 1 -0.15 -0.01 -0.16 -0.11 0.03 -0.07 -0.33 0.11 -0.14 24 1 0.24 0.08 -0.11 0.14 0.02 -0.06 0.22 0.06 -0.11 25 6 0.00 -0.02 0.03 -0.06 0.03 0.01 0.03 -0.04 -0.02 26 1 -0.03 0.07 0.07 0.18 -0.04 -0.15 -0.09 0.07 0.08 27 1 -0.03 -0.01 -0.06 0.02 -0.06 0.29 -0.03 0.02 -0.22 28 6 -0.01 -0.05 -0.05 -0.09 0.06 -0.02 0.04 0.02 0.00 29 1 0.14 -0.23 0.01 0.12 -0.24 0.12 -0.07 0.13 -0.01 30 1 0.03 0.13 0.13 0.11 0.35 0.13 -0.07 -0.07 0.00 19 20 21 A A A Frequencies -- 813.1695 862.2579 877.1817 Red. masses -- 1.5593 2.0047 1.8937 Frc consts -- 0.6075 0.8781 0.8585 IR Inten -- 23.9717 11.9319 6.6068 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.05 -0.02 -0.01 -0.04 -0.03 -0.03 -0.08 2 6 0.03 -0.06 -0.05 0.02 -0.01 -0.04 -0.03 0.03 0.08 3 6 0.05 -0.01 -0.01 -0.06 -0.02 0.08 0.05 0.00 0.02 4 1 0.13 -0.07 0.01 -0.15 0.07 0.03 0.15 0.02 0.06 5 6 0.05 0.01 0.01 0.06 -0.02 0.08 0.05 0.00 -0.02 6 1 0.13 0.07 -0.01 0.15 0.07 0.03 0.15 -0.02 -0.06 7 6 0.02 0.02 -0.05 -0.09 0.10 0.06 -0.02 0.07 0.06 8 1 -0.13 -0.14 0.07 0.01 0.37 -0.20 0.11 0.28 -0.12 9 1 0.00 0.21 0.09 -0.07 -0.21 -0.16 -0.04 -0.16 -0.12 10 6 -0.01 -0.01 -0.05 -0.01 0.01 0.02 0.05 -0.04 0.05 11 1 -0.13 -0.02 0.08 0.05 0.00 -0.06 0.28 0.04 -0.14 12 1 0.15 0.02 0.08 -0.12 -0.09 -0.09 -0.17 -0.01 -0.10 13 6 -0.08 -0.03 0.01 0.03 0.00 -0.06 -0.05 -0.06 -0.05 14 1 0.06 0.01 -0.31 -0.10 0.05 0.12 0.01 0.00 -0.25 15 1 0.19 0.09 0.20 -0.11 -0.12 -0.16 0.09 0.02 0.05 16 6 -0.05 -0.02 0.02 -0.02 -0.07 -0.01 -0.05 0.04 0.01 17 1 0.15 -0.21 0.00 -0.13 -0.06 -0.14 0.09 -0.11 -0.03 18 1 0.01 0.16 -0.16 0.05 -0.07 0.08 0.06 0.20 -0.08 19 6 0.02 -0.02 0.05 0.09 0.10 0.06 -0.02 -0.07 -0.06 20 1 -0.13 0.14 -0.07 -0.01 0.37 -0.20 0.11 -0.28 0.13 21 1 0.00 -0.21 -0.09 0.07 -0.21 -0.16 -0.04 0.16 0.12 22 6 -0.01 0.01 0.05 0.01 0.01 0.02 0.05 0.04 -0.05 23 1 -0.13 0.02 -0.08 -0.05 0.00 -0.06 0.28 -0.04 0.14 24 1 0.15 -0.02 -0.08 0.12 -0.09 -0.09 -0.17 0.01 0.10 25 6 -0.08 0.03 -0.01 -0.03 0.00 -0.06 -0.05 0.06 0.05 26 1 0.19 -0.09 -0.20 0.11 -0.12 -0.16 0.09 -0.02 -0.05 27 1 0.06 -0.01 0.31 0.10 0.05 0.12 0.01 0.00 0.25 28 6 -0.05 0.02 -0.02 0.02 -0.07 -0.01 -0.05 -0.04 -0.01 29 1 0.01 -0.16 0.16 -0.05 -0.07 0.09 0.06 -0.20 0.08 30 1 0.15 0.21 0.00 0.13 -0.06 -0.14 0.09 0.11 0.03 22 23 24 A A A Frequencies -- 926.6993 926.8260 930.1931 Red. masses -- 1.7460 2.1694 1.7500 Frc consts -- 0.8834 1.0980 0.8922 IR Inten -- 10.3285 16.5588 6.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.01 0.04 0.00 0.02 0.01 2 6 0.01 0.03 0.00 0.00 -0.01 0.04 0.00 0.02 0.01 3 6 0.03 0.02 -0.03 -0.07 0.09 -0.02 -0.01 -0.01 0.08 4 1 -0.02 0.20 -0.03 -0.28 0.31 -0.09 -0.16 -0.07 0.00 5 6 0.01 -0.03 0.03 0.08 0.09 -0.01 0.01 -0.01 0.08 6 1 -0.07 -0.25 0.04 0.27 0.26 -0.08 0.16 -0.07 0.00 7 6 -0.02 0.01 0.09 0.04 -0.06 0.02 0.03 0.06 -0.06 8 1 0.06 0.20 -0.10 0.10 -0.07 0.07 0.02 -0.07 0.09 9 1 0.16 -0.21 -0.03 0.18 -0.04 0.08 -0.11 0.22 0.03 10 6 -0.04 0.07 -0.07 -0.08 0.09 -0.04 -0.01 -0.03 0.06 11 1 -0.22 0.16 0.20 -0.24 0.17 0.20 0.16 -0.09 -0.16 12 1 0.15 -0.21 0.01 0.11 -0.04 0.06 -0.15 0.23 0.00 13 6 0.00 -0.01 -0.05 -0.01 0.00 -0.04 -0.06 -0.05 -0.01 14 1 -0.02 0.01 0.00 -0.02 0.00 0.02 0.06 -0.08 -0.20 15 1 0.07 -0.15 -0.02 -0.02 -0.01 -0.03 -0.05 0.23 0.05 16 6 0.01 -0.04 0.06 0.07 -0.12 -0.01 0.04 -0.02 -0.08 17 1 0.13 -0.14 0.06 -0.02 0.03 0.07 -0.14 0.20 0.01 18 1 0.07 0.05 0.01 0.03 -0.26 0.18 -0.08 -0.22 0.08 19 6 -0.01 0.00 -0.09 -0.04 -0.06 0.00 -0.03 0.06 -0.06 20 1 0.08 -0.19 0.09 -0.08 -0.11 0.09 -0.02 -0.07 0.08 21 1 0.19 0.21 0.02 -0.14 0.01 0.08 0.11 0.22 0.03 22 6 -0.06 -0.08 0.07 0.07 0.07 -0.03 0.01 -0.03 0.06 23 1 -0.26 -0.19 -0.24 0.18 0.14 0.15 -0.16 -0.09 -0.16 24 1 0.16 0.21 -0.03 -0.08 0.01 0.06 0.15 0.23 0.00 25 6 0.00 0.01 0.06 0.00 0.00 -0.03 0.05 -0.05 -0.01 26 1 0.06 0.15 0.02 0.03 0.03 -0.02 0.05 0.23 0.05 27 1 -0.03 0.00 0.00 0.01 -0.01 0.02 -0.06 -0.08 -0.20 28 6 0.02 0.06 -0.06 -0.06 -0.11 -0.02 -0.04 -0.02 -0.08 29 1 0.07 0.00 -0.04 -0.01 -0.27 0.17 0.08 -0.22 0.08 30 1 0.12 0.13 -0.07 0.05 0.06 0.06 0.14 0.20 0.01 25 26 27 A A A Frequencies -- 945.9074 951.1439 974.6536 Red. masses -- 2.2019 1.9279 2.4954 Frc consts -- 1.1608 1.0276 1.3967 IR Inten -- 0.3280 4.1730 1.5194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.03 0.05 -0.01 0.11 0.11 -0.03 2 6 0.01 -0.04 -0.02 0.03 -0.05 0.01 0.11 -0.11 0.03 3 6 0.08 -0.03 -0.01 0.03 -0.03 -0.03 -0.01 -0.05 0.11 4 1 0.16 -0.08 0.04 0.07 0.00 -0.01 0.23 -0.20 0.16 5 6 -0.08 -0.03 -0.01 0.03 0.03 0.03 -0.01 0.05 -0.11 6 1 -0.16 -0.08 0.04 0.07 0.00 0.01 0.23 0.20 -0.16 7 6 0.02 0.09 0.08 -0.07 -0.05 0.00 0.00 0.06 -0.01 8 1 0.13 0.25 -0.07 -0.17 -0.01 -0.09 0.15 0.07 0.04 9 1 0.16 -0.08 0.00 -0.14 -0.11 -0.08 -0.29 0.03 -0.12 10 6 -0.06 0.03 -0.04 0.07 -0.03 -0.02 -0.09 0.02 0.01 11 1 -0.13 0.10 0.11 0.03 -0.05 -0.02 -0.04 0.08 0.00 12 1 0.08 -0.05 0.03 0.01 -0.16 -0.06 -0.15 -0.05 -0.07 13 6 -0.07 -0.10 -0.05 0.06 0.09 0.04 0.01 -0.01 -0.08 14 1 0.16 -0.22 -0.28 -0.16 0.23 0.25 -0.05 -0.02 0.06 15 1 0.11 0.05 0.10 -0.01 -0.21 -0.08 -0.12 -0.03 -0.14 16 6 0.07 0.04 0.04 -0.09 0.00 0.03 0.00 -0.11 0.00 17 1 0.16 0.08 0.20 0.03 -0.23 -0.14 -0.15 -0.11 -0.19 18 1 0.02 -0.01 0.02 -0.04 0.20 -0.20 0.09 -0.11 0.13 19 6 -0.02 0.09 0.08 -0.07 0.05 0.00 0.00 -0.06 0.01 20 1 -0.13 0.25 -0.07 -0.17 0.01 0.09 0.15 -0.07 -0.04 21 1 -0.16 -0.08 0.00 -0.14 0.11 0.08 -0.29 -0.03 0.12 22 6 0.06 0.03 -0.04 0.07 0.03 0.02 -0.09 -0.02 -0.01 23 1 0.13 0.10 0.11 0.03 0.05 0.02 -0.04 -0.08 0.00 24 1 -0.08 -0.05 0.03 0.01 0.16 0.06 -0.15 0.05 0.07 25 6 0.07 -0.10 -0.05 0.06 -0.09 -0.04 0.01 0.01 0.08 26 1 -0.11 0.05 0.10 -0.01 0.21 0.08 -0.12 0.03 0.14 27 1 -0.16 -0.22 -0.27 -0.16 -0.23 -0.25 -0.05 0.02 -0.06 28 6 -0.07 0.04 0.04 -0.09 0.00 -0.03 0.01 0.11 0.00 29 1 -0.02 -0.01 0.02 -0.04 -0.21 0.20 0.09 0.11 -0.13 30 1 -0.16 0.08 0.19 0.03 0.23 0.14 -0.15 0.11 0.19 28 29 30 A A A Frequencies -- 1020.8846 1036.6428 1049.8879 Red. masses -- 1.6659 1.6516 1.9792 Frc consts -- 1.0229 1.0457 1.2854 IR Inten -- 10.6062 1.7920 2.1165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 0.02 0.08 0.00 0.06 -0.01 -0.02 2 6 -0.01 0.03 -0.03 -0.02 0.08 0.00 0.06 0.01 0.02 3 6 0.09 -0.04 0.06 0.06 -0.01 0.03 -0.03 -0.05 -0.03 4 1 -0.26 0.28 -0.05 0.21 -0.14 0.09 -0.06 -0.26 -0.05 5 6 -0.09 -0.04 0.06 -0.06 -0.01 0.03 -0.03 0.05 0.03 6 1 0.26 0.28 -0.05 -0.21 -0.14 0.09 -0.06 0.26 0.05 7 6 -0.03 -0.04 0.02 0.01 -0.04 -0.04 0.03 0.07 0.06 8 1 -0.23 0.01 -0.12 0.24 -0.09 0.14 0.11 0.17 -0.03 9 1 0.02 -0.08 -0.02 -0.32 0.03 -0.10 0.11 -0.05 0.00 10 6 0.07 0.00 -0.03 -0.01 0.04 0.03 -0.06 -0.04 -0.06 11 1 0.05 0.12 0.06 0.11 0.30 0.08 -0.21 -0.30 -0.06 12 1 0.07 -0.08 -0.02 -0.12 -0.09 -0.09 0.09 -0.02 0.05 13 6 -0.06 0.03 0.01 -0.01 0.00 -0.08 0.05 -0.03 0.06 14 1 -0.08 0.17 -0.13 -0.10 0.12 -0.04 0.19 -0.29 0.14 15 1 0.09 0.01 0.09 0.02 -0.09 -0.06 -0.02 -0.02 0.01 16 6 0.03 -0.02 -0.02 0.02 -0.06 0.04 -0.05 0.08 -0.02 17 1 0.09 0.06 0.15 0.06 -0.10 0.01 -0.06 0.00 -0.09 18 1 -0.23 -0.08 -0.23 0.07 -0.01 0.05 -0.06 0.10 -0.10 19 6 0.03 -0.04 0.02 -0.01 -0.04 -0.04 0.03 -0.07 -0.06 20 1 0.23 0.01 -0.12 -0.24 -0.09 0.14 0.11 -0.17 0.03 21 1 -0.02 -0.08 -0.02 0.32 0.03 -0.10 0.11 0.05 0.00 22 6 -0.07 0.00 -0.03 0.01 0.04 0.03 -0.06 0.04 0.06 23 1 -0.05 0.12 0.06 -0.11 0.30 0.08 -0.21 0.30 0.06 24 1 -0.07 -0.08 -0.02 0.12 -0.09 -0.09 0.09 0.02 -0.05 25 6 0.06 0.03 0.01 0.01 0.00 -0.08 0.05 0.03 -0.06 26 1 -0.09 0.01 0.09 -0.02 -0.09 -0.06 -0.02 0.02 -0.01 27 1 0.08 0.17 -0.13 0.10 0.12 -0.04 0.19 0.29 -0.14 28 6 -0.03 -0.02 -0.02 -0.02 -0.06 0.04 -0.05 -0.08 0.02 29 1 0.23 -0.08 -0.23 -0.07 -0.01 0.05 -0.06 -0.10 0.10 30 1 -0.09 0.06 0.15 -0.06 -0.10 0.01 -0.06 0.00 0.09 31 32 33 A A A Frequencies -- 1082.7105 1086.6162 1095.9918 Red. masses -- 1.5371 1.5096 1.4915 Frc consts -- 1.0617 1.0502 1.0556 IR Inten -- 5.0470 2.5873 0.1290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.06 0.02 0.03 0.03 -0.02 -0.02 0.03 2 6 -0.05 0.00 -0.06 -0.02 0.03 0.03 -0.02 0.02 -0.03 3 6 0.00 0.03 -0.08 0.05 -0.07 -0.01 0.05 -0.01 -0.03 4 1 0.01 -0.14 -0.07 -0.25 0.40 -0.09 0.00 0.36 -0.02 5 6 0.00 -0.03 0.08 -0.05 -0.07 -0.01 0.05 0.01 0.03 6 1 0.01 0.14 0.07 0.25 0.40 -0.09 0.00 -0.36 0.02 7 6 0.03 -0.01 -0.04 0.06 0.04 -0.01 0.04 0.03 -0.02 8 1 0.47 -0.06 0.24 0.23 0.00 0.11 -0.09 -0.05 0.00 9 1 -0.24 0.06 -0.07 -0.08 0.06 -0.02 0.22 0.13 0.12 10 6 -0.03 0.02 0.03 -0.05 -0.03 0.00 -0.05 -0.03 0.05 11 1 0.02 0.05 0.01 -0.02 -0.05 -0.03 0.04 -0.10 -0.09 12 1 -0.08 -0.06 -0.04 -0.07 -0.05 -0.03 -0.10 0.12 0.02 13 6 0.05 -0.03 -0.03 0.04 0.00 -0.02 0.03 0.01 -0.05 14 1 -0.01 -0.01 0.06 0.13 -0.23 0.12 0.07 -0.14 0.10 15 1 0.06 -0.18 -0.04 -0.10 0.01 -0.10 -0.21 0.12 -0.17 16 6 -0.03 0.03 0.03 -0.04 0.01 0.03 -0.05 -0.03 0.04 17 1 0.13 -0.08 0.08 0.01 -0.09 -0.05 -0.08 -0.16 -0.18 18 1 0.05 0.11 0.00 -0.09 0.10 -0.16 0.11 0.12 0.04 19 6 0.03 0.01 0.04 -0.06 0.04 -0.01 0.04 -0.03 0.02 20 1 0.47 0.06 -0.24 -0.23 0.00 0.11 -0.09 0.05 0.00 21 1 -0.24 -0.06 0.07 0.08 0.06 -0.02 0.22 -0.13 -0.12 22 6 -0.03 -0.02 -0.03 0.05 -0.03 0.00 -0.05 0.03 -0.05 23 1 0.02 -0.05 -0.01 0.02 -0.05 -0.03 0.04 0.10 0.09 24 1 -0.08 0.06 0.04 0.07 -0.05 -0.03 -0.10 -0.12 -0.02 25 6 0.05 0.03 0.03 -0.04 0.00 -0.02 0.03 -0.01 0.05 26 1 0.06 0.18 0.04 0.10 0.01 -0.10 -0.21 -0.12 0.17 27 1 -0.01 0.01 -0.06 -0.13 -0.23 0.12 0.07 0.14 -0.10 28 6 -0.03 -0.03 -0.03 0.04 0.01 0.03 -0.05 0.03 -0.04 29 1 0.05 -0.11 0.00 0.09 0.10 -0.16 0.11 -0.12 -0.04 30 1 0.13 0.08 -0.08 -0.01 -0.09 -0.05 -0.08 0.16 0.18 34 35 36 A A A Frequencies -- 1099.6832 1125.6433 1133.1278 Red. masses -- 1.2148 1.2016 1.2638 Frc consts -- 0.8656 0.8970 0.9561 IR Inten -- 10.1410 7.2003 3.7645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 0.04 2 6 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 -0.04 3 6 -0.03 0.03 0.01 0.02 0.05 -0.01 0.03 -0.03 0.07 4 1 -0.14 -0.15 -0.05 0.12 0.00 0.03 -0.19 0.39 0.00 5 6 0.03 0.03 0.01 0.02 -0.05 0.01 0.03 0.03 -0.07 6 1 0.14 -0.15 -0.05 0.12 0.00 -0.03 -0.19 -0.39 0.00 7 6 -0.01 0.00 0.01 -0.04 -0.03 0.02 0.00 0.02 0.00 8 1 0.38 0.06 0.14 0.10 0.03 0.03 0.25 0.05 0.09 9 1 -0.25 -0.07 -0.11 0.04 -0.06 0.02 -0.20 -0.02 -0.08 10 6 0.01 0.01 -0.04 0.00 0.03 0.00 0.01 -0.03 -0.03 11 1 -0.10 -0.14 -0.02 -0.13 -0.37 -0.13 -0.07 -0.22 -0.08 12 1 0.07 -0.08 -0.01 0.10 0.29 0.13 0.04 0.01 0.00 13 6 0.01 -0.02 0.04 0.01 -0.03 0.00 -0.02 0.02 0.00 14 1 -0.06 0.10 -0.02 -0.15 0.24 -0.08 -0.03 0.06 -0.04 15 1 0.16 -0.18 0.09 0.05 -0.09 0.01 -0.01 0.01 -0.01 16 6 -0.01 0.03 -0.05 -0.02 -0.01 -0.03 0.01 -0.02 -0.02 17 1 0.09 0.07 0.13 -0.09 -0.01 -0.12 0.03 0.05 0.08 18 1 -0.16 -0.03 -0.14 0.17 0.01 0.19 -0.21 -0.05 -0.24 19 6 0.01 0.00 0.01 -0.04 0.03 -0.02 0.00 -0.02 0.00 20 1 -0.38 0.06 0.14 0.10 -0.03 -0.03 0.25 -0.05 -0.09 21 1 0.25 -0.07 -0.11 0.04 0.06 -0.02 -0.20 0.02 0.08 22 6 -0.01 0.01 -0.04 0.00 -0.03 0.00 0.01 0.03 0.03 23 1 0.10 -0.14 -0.02 -0.13 0.37 0.13 -0.07 0.22 0.08 24 1 -0.07 -0.08 -0.01 0.10 -0.29 -0.13 0.04 -0.01 0.00 25 6 -0.01 -0.02 0.04 0.01 0.03 0.00 -0.02 -0.02 0.00 26 1 -0.16 -0.18 0.09 0.05 0.09 -0.01 -0.01 -0.01 0.01 27 1 0.06 0.10 -0.02 -0.15 -0.24 0.08 -0.03 -0.06 0.04 28 6 0.01 0.03 -0.05 -0.02 0.01 0.03 0.01 0.02 0.02 29 1 0.16 -0.03 -0.14 0.17 0.00 -0.19 -0.21 0.05 0.24 30 1 -0.09 0.07 0.13 -0.09 0.01 0.12 0.03 -0.05 -0.08 37 38 39 A A A Frequencies -- 1140.3597 1153.0096 1161.9100 Red. masses -- 1.3170 1.3973 1.3674 Frc consts -- 1.0091 1.0945 1.0877 IR Inten -- 5.6129 0.3111 0.2248 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.02 -0.05 0.03 0.01 -0.02 -0.02 2 6 -0.01 0.03 0.00 0.02 -0.05 0.03 0.01 0.02 0.02 3 6 0.06 -0.04 -0.01 0.01 0.02 -0.01 -0.03 0.07 0.02 4 1 -0.01 0.19 -0.01 0.05 0.10 0.02 0.18 -0.13 0.09 5 6 -0.06 -0.04 -0.01 -0.01 0.02 -0.01 -0.03 -0.07 -0.02 6 1 0.01 0.19 -0.01 -0.05 0.10 0.02 0.18 0.13 -0.09 7 6 -0.03 -0.05 0.02 -0.01 0.02 -0.03 0.03 0.03 -0.01 8 1 0.12 0.02 0.04 -0.03 -0.02 0.01 -0.04 -0.01 -0.01 9 1 -0.05 -0.08 -0.02 0.16 0.10 0.09 0.27 0.06 0.10 10 6 0.02 0.05 0.00 -0.04 0.00 0.06 -0.05 -0.03 0.02 11 1 -0.10 -0.27 -0.09 -0.01 -0.26 -0.14 -0.02 -0.15 -0.08 12 1 0.13 0.35 0.15 -0.12 0.11 0.01 -0.12 -0.10 -0.05 13 6 -0.01 -0.03 -0.01 0.02 0.01 -0.07 0.03 0.02 -0.03 14 1 -0.08 0.12 -0.10 -0.20 0.28 -0.03 -0.13 0.18 0.03 15 1 0.04 -0.05 0.02 0.03 -0.15 -0.09 -0.01 -0.07 -0.06 16 6 0.00 0.01 0.00 0.01 -0.01 0.02 -0.01 -0.03 -0.02 17 1 -0.14 0.00 -0.18 0.26 -0.01 0.29 0.25 0.00 0.29 18 1 0.21 0.04 0.21 -0.06 0.03 -0.10 -0.18 -0.06 -0.19 19 6 0.03 -0.05 0.02 0.01 0.02 -0.03 0.03 -0.03 0.01 20 1 -0.11 0.02 0.04 0.03 -0.02 0.01 -0.04 0.01 0.01 21 1 0.05 -0.08 -0.02 -0.16 0.10 0.09 0.27 -0.06 -0.10 22 6 -0.02 0.05 0.00 0.04 0.00 0.06 -0.05 0.03 -0.02 23 1 0.10 -0.27 -0.09 0.01 -0.25 -0.14 -0.02 0.15 0.08 24 1 -0.13 0.35 0.15 0.12 0.11 0.01 -0.12 0.09 0.05 25 6 0.01 -0.03 -0.01 -0.02 0.01 -0.07 0.03 -0.02 0.03 26 1 -0.04 -0.05 0.02 -0.03 -0.15 -0.09 -0.01 0.07 0.06 27 1 0.08 0.12 -0.10 0.20 0.28 -0.03 -0.13 -0.18 -0.03 28 6 0.00 0.01 0.00 -0.01 -0.01 0.02 -0.01 0.03 0.02 29 1 -0.21 0.04 0.21 0.06 0.03 -0.10 -0.18 0.06 0.19 30 1 0.14 0.00 -0.18 -0.26 -0.01 0.29 0.25 0.00 -0.29 40 41 42 A A A Frequencies -- 1166.9666 1173.5067 1184.6334 Red. masses -- 1.3853 1.2984 1.8322 Frc consts -- 1.1115 1.0535 1.5149 IR Inten -- 1.1807 1.2915 1.3743 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.01 -0.01 0.01 -0.02 -0.06 0.04 2 6 -0.01 0.03 -0.02 0.01 0.01 -0.01 0.02 -0.06 0.04 3 6 0.00 0.05 0.04 0.02 -0.05 0.01 -0.06 -0.02 -0.05 4 1 0.26 -0.05 0.13 -0.23 0.08 -0.08 -0.14 0.05 -0.07 5 6 0.00 0.05 0.04 0.02 0.05 -0.01 0.06 -0.03 -0.04 6 1 -0.26 -0.05 0.13 -0.23 -0.08 0.08 0.14 0.04 -0.07 7 6 0.01 -0.02 0.04 0.03 0.04 -0.02 -0.09 -0.02 -0.03 8 1 0.12 0.03 0.04 -0.08 -0.01 -0.02 -0.08 0.02 -0.05 9 1 0.00 -0.11 -0.03 0.11 0.10 0.06 -0.35 0.02 -0.09 10 6 0.02 -0.02 -0.04 -0.05 -0.02 0.02 0.07 0.07 0.02 11 1 -0.06 -0.22 -0.09 0.00 0.04 0.02 0.08 0.13 0.04 12 1 0.13 0.18 0.08 -0.15 -0.20 -0.09 0.07 0.20 0.06 13 6 -0.01 0.05 -0.02 0.00 -0.02 0.02 0.01 -0.02 -0.04 14 1 0.08 -0.12 0.03 -0.17 0.25 -0.05 0.17 -0.25 0.03 15 1 -0.23 0.28 -0.12 0.22 -0.32 0.11 -0.08 0.17 -0.05 16 6 -0.01 -0.07 0.01 0.02 0.04 -0.01 0.01 0.02 0.04 17 1 0.06 -0.06 0.08 -0.12 0.06 -0.14 0.20 -0.01 0.23 18 1 -0.17 -0.03 -0.20 0.10 0.01 0.12 -0.01 0.03 -0.01 19 6 -0.01 -0.02 0.04 0.03 -0.04 0.02 0.09 -0.02 -0.03 20 1 -0.12 0.03 0.04 -0.08 0.01 0.02 0.08 0.02 -0.05 21 1 0.00 -0.11 -0.03 0.11 -0.10 -0.06 0.35 0.02 -0.09 22 6 -0.02 -0.02 -0.04 -0.05 0.02 -0.02 -0.07 0.07 0.03 23 1 0.06 -0.22 -0.09 0.00 -0.03 -0.02 -0.08 0.13 0.04 24 1 -0.13 0.18 0.08 -0.15 0.20 0.09 -0.07 0.21 0.06 25 6 0.01 0.05 -0.02 0.00 0.02 -0.02 -0.01 -0.02 -0.04 26 1 0.23 0.29 -0.12 0.22 0.32 -0.10 0.08 0.17 -0.05 27 1 -0.08 -0.12 0.03 -0.17 -0.25 0.05 -0.17 -0.25 0.03 28 6 0.01 -0.07 0.01 0.02 -0.04 0.01 -0.01 0.03 0.04 29 1 0.17 -0.03 -0.20 0.10 -0.01 -0.12 0.01 0.03 -0.02 30 1 -0.06 -0.06 0.08 -0.12 -0.06 0.13 -0.20 -0.01 0.23 43 44 45 A A A Frequencies -- 1192.1290 1198.8084 1218.1645 Red. masses -- 1.6456 2.0214 2.0035 Frc consts -- 1.3779 1.7116 1.7517 IR Inten -- 1.8256 0.3990 0.3567 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 -0.02 -0.07 0.06 -0.01 0.03 -0.01 2 6 0.04 -0.01 0.01 0.02 -0.07 0.06 -0.01 -0.03 0.01 3 6 0.00 -0.08 0.02 -0.03 -0.02 -0.05 0.01 0.02 0.04 4 1 -0.30 -0.10 -0.10 0.19 0.31 0.07 0.21 0.26 0.12 5 6 0.00 0.08 -0.02 0.03 -0.02 -0.05 0.01 -0.02 -0.04 6 1 -0.30 0.10 0.10 -0.19 0.31 0.07 0.21 -0.26 -0.12 7 6 -0.03 -0.02 0.00 0.00 0.05 -0.01 -0.03 -0.04 -0.01 8 1 -0.22 0.01 -0.11 0.11 0.03 0.04 -0.01 -0.02 -0.01 9 1 -0.06 0.03 0.02 -0.25 0.01 -0.10 0.11 0.04 0.07 10 6 -0.01 0.06 0.06 0.03 -0.08 -0.05 -0.02 0.08 0.04 11 1 0.00 -0.05 -0.03 -0.01 -0.11 -0.05 0.04 0.23 0.10 12 1 0.00 0.36 0.11 -0.01 -0.23 -0.10 0.00 0.04 0.04 13 6 0.03 -0.03 -0.08 -0.09 0.08 0.02 0.07 -0.10 0.03 14 1 0.01 -0.03 0.00 -0.11 0.17 -0.07 0.12 -0.18 0.04 15 1 0.06 -0.15 -0.07 -0.05 0.18 0.06 0.12 -0.21 0.04 16 6 0.01 0.03 0.05 0.07 -0.01 0.04 -0.05 0.01 -0.10 17 1 0.23 -0.03 0.23 -0.09 0.09 -0.03 -0.10 0.01 -0.14 18 1 -0.07 0.04 -0.08 0.16 -0.02 0.17 -0.21 -0.05 -0.25 19 6 -0.03 0.02 0.00 0.00 0.05 -0.01 -0.03 0.04 0.01 20 1 -0.22 -0.01 0.10 -0.11 0.03 0.04 -0.01 0.02 0.01 21 1 -0.06 -0.03 -0.02 0.25 0.01 -0.10 0.12 -0.04 -0.07 22 6 -0.01 -0.06 -0.06 -0.03 -0.08 -0.05 -0.02 -0.08 -0.04 23 1 0.00 0.05 0.03 0.01 -0.11 -0.05 0.04 -0.23 -0.10 24 1 0.00 -0.36 -0.11 0.01 -0.23 -0.10 0.00 -0.04 -0.04 25 6 0.03 0.03 0.08 0.08 0.08 0.02 0.07 0.10 -0.03 26 1 0.06 0.16 0.07 0.05 0.18 0.06 0.12 0.21 -0.04 27 1 0.01 0.02 0.00 0.11 0.17 -0.07 0.12 0.18 -0.04 28 6 0.01 -0.03 -0.05 -0.07 -0.01 0.04 -0.05 -0.01 0.10 29 1 -0.08 -0.04 0.08 -0.16 -0.02 0.17 -0.21 0.05 0.25 30 1 0.23 0.03 -0.22 0.08 0.09 -0.03 -0.10 -0.01 0.14 46 47 48 A A A Frequencies -- 1241.1460 1246.7214 1251.6822 Red. masses -- 1.1280 1.6082 1.4437 Frc consts -- 1.0238 1.4727 1.3326 IR Inten -- 0.7450 4.7861 0.7091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.03 0.01 -0.01 2 6 0.00 -0.01 0.01 0.01 -0.01 0.02 -0.03 -0.01 0.01 3 6 -0.04 0.00 0.01 0.03 0.01 0.01 -0.03 0.00 -0.03 4 1 0.36 0.30 0.18 0.15 0.18 0.08 0.19 0.04 0.07 5 6 0.04 0.00 0.01 -0.03 0.01 0.01 -0.03 0.00 0.03 6 1 -0.36 0.30 0.18 -0.15 0.18 0.08 0.20 -0.04 -0.07 7 6 0.00 0.00 0.00 -0.08 -0.03 -0.04 0.05 0.02 0.03 8 1 -0.06 0.00 -0.03 0.23 0.08 0.01 -0.10 -0.12 0.09 9 1 -0.07 0.03 0.00 0.22 0.14 0.15 -0.07 -0.16 -0.12 10 6 -0.01 0.02 0.02 0.04 0.07 0.02 -0.03 -0.07 -0.01 11 1 0.02 0.10 0.04 0.01 -0.05 -0.03 0.02 0.09 0.04 12 1 0.00 0.11 0.04 -0.04 -0.38 -0.13 0.04 0.34 0.13 13 6 0.01 -0.03 0.00 0.02 -0.07 0.04 -0.02 0.05 -0.02 14 1 0.05 -0.08 0.01 0.00 0.01 -0.03 0.04 -0.06 0.03 15 1 0.15 -0.23 0.05 -0.15 0.26 -0.01 0.19 -0.33 0.04 16 6 0.02 0.01 -0.03 -0.04 0.00 -0.05 0.05 -0.01 0.03 17 1 -0.13 0.06 -0.12 0.00 0.02 0.02 -0.14 0.08 -0.08 18 1 -0.18 -0.03 -0.23 0.02 0.01 0.00 -0.06 0.04 -0.16 19 6 0.00 0.00 0.00 0.08 -0.03 -0.04 0.05 -0.02 -0.03 20 1 0.06 0.00 -0.03 -0.23 0.08 0.01 -0.10 0.12 -0.09 21 1 0.07 0.03 0.00 -0.22 0.14 0.15 -0.06 0.16 0.12 22 6 0.01 0.02 0.02 -0.04 0.07 0.02 -0.03 0.07 0.01 23 1 -0.02 0.10 0.04 -0.01 -0.05 -0.03 0.02 -0.09 -0.04 24 1 0.00 0.11 0.04 0.04 -0.38 -0.13 0.04 -0.34 -0.13 25 6 -0.01 -0.03 0.00 -0.02 -0.07 0.04 -0.02 -0.05 0.02 26 1 -0.15 -0.23 0.05 0.15 0.27 -0.01 0.19 0.33 -0.04 27 1 -0.05 -0.08 0.01 0.00 0.01 -0.03 0.04 0.06 -0.03 28 6 -0.02 0.01 -0.03 0.04 0.00 -0.05 0.05 0.01 -0.03 29 1 0.18 -0.03 -0.23 -0.02 0.01 0.00 -0.06 -0.04 0.16 30 1 0.13 0.06 -0.12 0.00 0.02 0.02 -0.14 -0.08 0.08 49 50 51 A A A Frequencies -- 1269.6442 1272.7042 1274.2522 Red. masses -- 1.2843 1.2128 1.3974 Frc consts -- 1.2198 1.1574 1.3368 IR Inten -- 0.0014 46.3022 6.1321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.07 -0.03 2 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.07 0.03 3 6 -0.02 -0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.03 0.00 4 1 0.07 -0.02 0.02 -0.08 -0.10 -0.05 -0.06 -0.06 -0.02 5 6 -0.02 0.01 0.02 0.00 0.01 -0.01 -0.01 0.03 0.00 6 1 0.07 0.02 -0.02 0.09 -0.10 -0.05 -0.06 0.06 0.02 7 6 -0.03 -0.06 0.00 -0.01 -0.06 0.00 -0.06 0.00 -0.02 8 1 0.23 0.30 -0.22 0.19 0.32 -0.26 0.17 -0.21 0.30 9 1 0.06 0.34 0.27 -0.03 0.36 0.26 0.43 -0.24 -0.04 10 6 0.01 -0.01 0.01 0.00 -0.02 0.00 0.03 0.03 0.03 11 1 0.01 -0.06 -0.03 0.03 -0.02 -0.03 -0.01 -0.11 -0.04 12 1 -0.01 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.10 -0.05 13 6 -0.03 0.02 -0.02 -0.03 0.03 -0.02 -0.03 0.00 -0.02 14 1 0.00 -0.05 0.07 0.00 -0.06 0.09 0.02 -0.04 -0.03 15 1 0.12 -0.04 0.07 0.11 -0.05 0.06 0.01 0.01 0.01 16 6 0.04 -0.01 0.04 0.03 -0.02 0.04 0.03 0.00 0.04 17 1 -0.15 0.11 -0.04 -0.13 0.05 -0.08 -0.10 0.05 -0.06 18 1 -0.01 0.09 -0.15 -0.02 0.06 -0.10 -0.04 0.05 -0.11 19 6 -0.03 0.06 0.00 0.01 -0.06 0.00 -0.06 -0.01 0.02 20 1 0.23 -0.30 0.22 -0.19 0.32 -0.26 0.17 0.21 -0.30 21 1 0.06 -0.34 -0.27 0.02 0.36 0.26 0.43 0.24 0.04 22 6 0.01 0.01 -0.01 0.00 -0.02 0.00 0.03 -0.03 -0.03 23 1 0.01 0.06 0.03 -0.03 -0.02 -0.03 -0.01 0.11 0.04 24 1 -0.01 0.01 0.00 -0.01 0.03 0.02 -0.05 0.10 0.05 25 6 -0.03 -0.02 0.02 0.03 0.03 -0.02 -0.03 0.00 0.02 26 1 0.12 0.05 -0.07 -0.11 -0.05 0.06 0.01 -0.01 -0.01 27 1 0.00 0.05 -0.07 0.00 -0.06 0.09 0.02 0.04 0.03 28 6 0.04 0.01 -0.04 -0.03 -0.02 0.04 0.03 0.00 -0.04 29 1 -0.01 -0.09 0.15 0.02 0.06 -0.10 -0.04 -0.05 0.11 30 1 -0.15 -0.11 0.04 0.13 0.05 -0.08 -0.10 -0.05 0.06 52 53 54 A A A Frequencies -- 1279.2548 1282.2886 1282.4545 Red. masses -- 1.2996 1.1279 1.2860 Frc consts -- 1.2531 1.0926 1.2461 IR Inten -- 2.2665 13.3777 39.7653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 2 6 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.01 0.01 0.02 0.01 -0.02 -0.01 -0.01 4 1 0.09 0.09 0.05 -0.06 -0.06 -0.03 -0.03 -0.03 -0.01 5 6 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.02 -0.01 -0.01 6 1 -0.09 0.09 0.05 -0.06 0.06 0.03 0.03 -0.03 -0.01 7 6 0.06 -0.02 0.03 0.00 0.01 0.00 -0.04 0.01 -0.02 8 1 -0.09 0.14 -0.20 -0.03 0.01 -0.02 0.09 -0.09 0.14 9 1 -0.23 0.15 0.04 -0.03 0.01 -0.01 0.20 -0.11 -0.02 10 6 -0.05 -0.01 -0.02 0.03 0.01 0.00 0.01 0.01 0.02 11 1 0.09 0.05 -0.09 -0.17 0.00 0.17 0.09 -0.09 -0.12 12 1 0.16 -0.03 0.10 -0.19 0.07 -0.12 0.05 -0.09 0.02 13 6 0.03 -0.02 0.01 0.02 0.00 0.03 -0.04 0.02 -0.05 14 1 -0.11 0.10 0.10 0.11 0.01 -0.24 -0.04 -0.10 0.19 15 1 0.01 0.15 0.03 -0.19 -0.13 -0.15 0.21 0.06 0.15 16 6 -0.03 0.04 -0.05 -0.01 -0.05 0.00 0.04 0.04 0.04 17 1 0.25 -0.21 0.02 -0.16 0.24 0.13 0.08 -0.25 -0.24 18 1 -0.06 -0.22 0.22 0.16 0.26 -0.14 -0.23 -0.26 0.07 19 6 -0.06 -0.02 0.03 0.00 -0.01 0.00 0.04 0.01 -0.02 20 1 0.09 0.14 -0.20 -0.03 -0.01 0.02 -0.09 -0.09 0.14 21 1 0.23 0.15 0.04 -0.03 -0.02 0.01 -0.20 -0.10 -0.02 22 6 0.05 -0.01 -0.02 0.02 -0.01 0.00 -0.02 0.01 0.02 23 1 -0.09 0.05 -0.09 -0.17 -0.01 -0.18 -0.08 -0.09 -0.12 24 1 -0.16 -0.03 0.10 -0.19 -0.07 0.12 -0.04 -0.08 0.02 25 6 -0.03 -0.02 0.01 0.02 0.00 -0.04 0.04 0.02 -0.05 26 1 -0.01 0.15 0.03 -0.20 0.13 0.16 -0.20 0.06 0.14 27 1 0.11 0.10 0.10 0.11 -0.02 0.25 0.03 -0.10 0.18 28 6 0.03 0.04 -0.04 -0.01 0.05 0.00 -0.04 0.04 0.04 29 1 0.06 -0.22 0.22 0.16 -0.27 0.14 0.23 -0.25 0.07 30 1 -0.25 -0.21 0.02 -0.16 -0.24 -0.14 -0.07 -0.25 -0.23 55 56 57 A A A Frequencies -- 1286.0392 1287.6866 1292.4429 Red. masses -- 1.1373 1.1029 1.1452 Frc consts -- 1.1082 1.0775 1.1271 IR Inten -- 12.5485 18.0614 15.8904 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 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 3 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 4 1 0.02 0.03 0.01 0.01 0.00 0.01 0.11 0.08 0.05 5 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 6 1 0.02 -0.03 -0.01 -0.01 0.00 0.01 0.11 -0.08 -0.05 7 6 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 8 1 -0.11 -0.07 0.02 0.06 0.07 -0.04 -0.05 -0.01 0.00 9 1 -0.08 -0.06 -0.07 0.02 0.08 0.06 -0.04 -0.01 -0.03 10 6 -0.02 0.03 0.01 0.04 -0.01 0.00 0.06 0.01 0.00 11 1 0.08 -0.03 -0.12 -0.18 -0.02 0.18 -0.30 -0.12 0.24 12 1 0.11 -0.12 0.04 -0.21 0.10 -0.12 -0.35 0.09 -0.23 13 6 0.01 -0.04 -0.03 0.00 0.02 0.03 -0.01 -0.01 -0.03 14 1 -0.13 0.00 0.27 0.14 0.00 -0.28 -0.05 -0.07 0.20 15 1 0.16 0.21 0.16 -0.18 -0.19 -0.16 0.17 0.12 0.14 16 6 -0.01 -0.03 -0.01 0.01 0.03 0.01 0.00 0.02 -0.01 17 1 -0.14 0.25 0.16 0.13 -0.21 -0.11 0.05 -0.04 -0.02 18 1 0.17 0.27 -0.13 -0.13 -0.21 0.12 -0.03 -0.06 0.04 19 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 20 1 -0.11 0.06 -0.02 -0.06 0.07 -0.04 -0.05 0.02 0.00 21 1 -0.08 0.06 0.07 -0.02 0.08 0.06 -0.03 0.01 0.03 22 6 -0.02 -0.03 -0.01 -0.04 -0.01 0.00 0.06 -0.01 0.00 23 1 0.08 0.03 0.12 0.18 -0.02 0.18 -0.30 0.12 -0.25 24 1 0.11 0.12 -0.04 0.21 0.10 -0.12 -0.35 -0.09 0.23 25 6 0.01 0.04 0.03 0.00 0.02 0.03 -0.01 0.01 0.03 26 1 0.16 -0.21 -0.15 0.18 -0.19 -0.16 0.17 -0.12 -0.14 27 1 -0.13 0.00 -0.26 -0.14 0.00 -0.28 -0.05 0.07 -0.20 28 6 -0.01 0.03 0.01 -0.01 0.03 0.01 0.00 -0.02 0.01 29 1 0.17 -0.27 0.13 0.14 -0.21 0.12 -0.03 0.06 -0.04 30 1 -0.14 -0.26 -0.16 -0.13 -0.21 -0.11 0.05 0.04 0.02 58 59 60 A A A Frequencies -- 1294.6953 1301.1153 1313.6665 Red. masses -- 1.1093 1.6890 1.6138 Frc consts -- 1.0955 1.6846 1.6408 IR Inten -- 24.4821 0.0252 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.02 -0.01 -0.02 -0.03 0.07 -0.03 2 6 0.01 -0.01 0.01 -0.02 0.01 0.02 -0.03 -0.07 0.03 3 6 0.00 0.01 -0.01 0.09 0.11 0.07 -0.01 -0.08 0.00 4 1 -0.04 -0.02 -0.02 -0.37 -0.27 -0.16 0.05 0.10 0.03 5 6 0.00 0.01 -0.01 0.09 -0.11 -0.07 -0.01 0.08 0.00 6 1 0.04 -0.02 -0.02 -0.37 0.27 0.16 0.05 -0.10 -0.03 7 6 -0.02 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.02 8 1 0.04 -0.01 0.03 0.09 0.02 0.03 0.19 0.04 0.04 9 1 0.03 -0.01 0.01 0.08 0.00 0.03 0.15 0.00 0.06 10 6 -0.04 0.01 0.01 0.00 -0.05 -0.02 -0.02 -0.08 -0.05 11 1 0.29 0.07 -0.25 -0.01 0.15 0.12 -0.02 0.26 0.18 12 1 0.31 -0.14 0.19 -0.03 0.21 0.02 0.01 0.26 0.05 13 6 0.00 0.02 0.03 0.00 0.01 -0.02 0.05 -0.03 0.02 14 1 0.12 0.02 -0.27 -0.06 -0.07 0.23 -0.18 0.23 0.05 15 1 -0.18 -0.20 -0.15 0.13 0.09 0.10 -0.06 0.21 -0.01 16 6 0.02 0.00 0.02 -0.03 -0.04 -0.01 -0.02 0.02 -0.02 17 1 -0.03 -0.01 -0.04 -0.09 -0.07 -0.14 0.10 0.07 0.19 18 1 -0.03 -0.01 -0.02 -0.06 0.00 -0.07 0.13 0.08 0.09 19 6 0.02 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.01 -0.01 20 1 -0.04 -0.01 0.03 0.09 -0.02 -0.03 0.19 -0.04 -0.04 21 1 -0.03 0.00 0.01 0.08 0.00 -0.02 0.15 0.00 -0.06 22 6 0.04 0.01 0.01 0.00 0.05 0.02 -0.02 0.08 0.05 23 1 -0.29 0.07 -0.26 -0.01 -0.15 -0.12 -0.02 -0.26 -0.18 24 1 -0.31 -0.14 0.19 -0.03 -0.21 -0.02 0.01 -0.26 -0.05 25 6 0.00 0.02 0.03 0.00 -0.01 0.02 0.05 0.03 -0.02 26 1 0.18 -0.20 -0.15 0.13 -0.09 -0.10 -0.06 -0.21 0.01 27 1 -0.12 0.02 -0.27 -0.06 0.07 -0.23 -0.18 -0.23 -0.05 28 6 -0.02 0.00 0.02 -0.03 0.04 0.01 -0.02 -0.02 0.02 29 1 0.03 -0.01 -0.02 -0.06 0.00 0.07 0.13 -0.08 -0.09 30 1 0.03 -0.01 -0.04 -0.09 0.07 0.14 0.10 -0.07 -0.19 61 62 63 A A A Frequencies -- 1322.0755 1334.1493 1336.3174 Red. masses -- 1.5789 1.4578 1.5148 Frc consts -- 1.6259 1.5288 1.5938 IR Inten -- 18.5683 9.5653 21.5775 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 2 6 -0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 3 6 -0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.01 0.02 -0.03 4 1 -0.03 -0.06 -0.01 0.08 0.07 0.05 0.00 -0.07 -0.01 5 6 0.03 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.03 6 1 0.03 -0.06 -0.01 -0.08 0.07 0.05 0.00 0.07 0.01 7 6 0.08 -0.03 0.02 0.00 -0.01 0.00 0.04 0.00 0.01 8 1 -0.26 -0.03 -0.12 0.00 0.00 -0.01 -0.08 0.00 -0.04 9 1 -0.21 0.01 -0.05 0.02 0.01 0.01 -0.10 0.00 -0.03 10 6 0.00 0.11 0.03 0.02 0.01 0.02 -0.02 0.02 -0.01 11 1 -0.12 -0.38 -0.15 0.01 -0.14 -0.09 -0.05 0.02 0.05 12 1 -0.07 -0.31 -0.12 -0.01 -0.10 -0.02 -0.02 0.01 -0.02 13 6 -0.02 -0.02 -0.01 -0.05 0.09 0.00 0.04 -0.09 0.00 14 1 0.04 -0.03 -0.10 0.22 -0.32 0.07 -0.19 0.29 -0.09 15 1 -0.04 -0.03 -0.02 0.16 -0.27 0.05 -0.15 0.23 -0.05 16 6 0.03 0.00 0.04 -0.04 -0.03 -0.08 0.05 0.03 0.08 17 1 -0.08 0.02 -0.07 0.16 0.04 0.22 -0.18 -0.05 -0.26 18 1 -0.07 0.01 -0.10 0.21 -0.01 0.22 -0.26 -0.02 -0.27 19 6 -0.08 -0.03 0.02 0.00 -0.01 0.00 0.04 0.00 -0.01 20 1 0.26 -0.03 -0.12 0.00 0.00 -0.01 -0.08 0.00 0.04 21 1 0.21 0.01 -0.05 -0.02 0.01 0.01 -0.10 0.00 0.03 22 6 0.00 0.10 0.03 -0.02 0.01 0.02 -0.02 -0.02 0.01 23 1 0.12 -0.38 -0.15 -0.01 -0.14 -0.09 -0.05 -0.02 -0.05 24 1 0.07 -0.31 -0.12 0.01 -0.10 -0.02 -0.02 -0.01 0.02 25 6 0.02 -0.02 -0.01 0.05 0.09 0.00 0.04 0.09 0.00 26 1 0.04 -0.03 -0.02 -0.16 -0.27 0.05 -0.15 -0.23 0.05 27 1 -0.04 -0.02 -0.10 -0.22 -0.32 0.07 -0.19 -0.29 0.09 28 6 -0.03 0.00 0.04 0.04 -0.03 -0.08 0.05 -0.03 -0.08 29 1 0.07 0.01 -0.10 -0.21 -0.01 0.22 -0.26 0.02 0.27 30 1 0.08 0.02 -0.07 -0.16 0.04 0.22 -0.18 0.05 0.26 64 65 66 A A A Frequencies -- 1345.3766 1389.1604 1889.8062 Red. masses -- 3.8976 4.8032 11.5489 Frc consts -- 4.1566 5.4612 24.3011 IR Inten -- 3.7696 12.1279 3.1433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.16 0.06 0.20 -0.19 0.11 0.66 -0.12 0.07 2 6 0.07 -0.16 0.06 0.20 0.19 -0.11 -0.66 -0.12 0.07 3 6 0.22 0.20 0.01 -0.05 0.01 -0.04 0.03 0.07 -0.01 4 1 -0.07 -0.05 -0.09 0.15 0.08 0.07 0.05 -0.04 -0.03 5 6 -0.22 0.20 0.01 -0.05 -0.01 0.04 -0.03 0.07 -0.01 6 1 0.06 -0.05 -0.09 0.15 -0.08 -0.07 -0.05 -0.04 -0.03 7 6 0.01 0.03 -0.01 -0.23 0.12 -0.09 -0.11 0.07 -0.04 8 1 -0.16 -0.03 -0.03 0.14 0.04 0.10 -0.04 0.03 -0.09 9 1 -0.26 0.01 -0.09 0.13 0.03 0.01 -0.02 0.03 0.03 10 6 0.01 0.02 0.01 0.01 -0.06 -0.01 -0.01 0.00 0.00 11 1 0.00 -0.02 -0.01 0.18 0.38 0.07 0.00 0.04 -0.02 12 1 -0.02 -0.03 -0.02 0.08 0.18 0.10 0.00 0.01 0.01 13 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 14 1 0.07 -0.16 0.08 -0.04 0.06 -0.01 0.00 0.00 0.00 15 1 0.07 -0.05 0.04 -0.02 0.03 -0.01 0.00 0.00 0.00 16 6 -0.05 -0.04 -0.02 0.02 0.01 0.02 0.00 -0.01 0.00 17 1 -0.14 -0.20 -0.36 -0.02 0.00 -0.04 -0.01 -0.01 -0.02 18 1 -0.09 -0.07 -0.02 -0.06 -0.02 -0.06 -0.01 0.00 -0.01 19 6 -0.01 0.03 -0.01 -0.23 -0.12 0.09 0.11 0.07 -0.04 20 1 0.16 -0.03 -0.03 0.14 -0.04 -0.10 0.04 0.03 -0.09 21 1 0.26 0.01 -0.09 0.13 -0.03 -0.01 0.02 0.03 0.03 22 6 -0.01 0.02 0.01 0.01 0.06 0.01 0.01 0.00 0.00 23 1 0.00 -0.02 -0.01 0.18 -0.37 -0.07 0.00 0.04 -0.02 24 1 0.02 -0.03 -0.02 0.08 -0.18 -0.10 0.00 0.01 0.01 25 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 26 1 -0.07 -0.05 0.04 -0.02 -0.03 0.01 0.00 0.00 0.00 27 1 -0.07 -0.16 0.08 -0.04 -0.06 0.01 0.00 0.00 0.00 28 6 0.05 -0.04 -0.02 0.02 -0.01 -0.02 0.00 -0.01 0.00 29 1 0.09 -0.07 -0.02 -0.06 0.02 0.06 0.01 0.00 -0.01 30 1 0.14 -0.19 -0.36 -0.02 0.00 0.04 0.01 -0.01 -0.02 67 68 69 A A A Frequencies -- 2628.7465 2660.6924 2666.0213 Red. masses -- 1.0792 1.0788 1.0789 Frc consts -- 4.3938 4.4996 4.5181 IR Inten -- 18.2695 1.9768 9.2200 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 1 -0.03 -0.01 0.06 0.03 0.01 -0.08 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.01 0.06 0.03 -0.01 0.08 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.05 8 1 0.00 0.00 0.00 0.02 -0.04 -0.03 -0.14 0.31 0.28 9 1 0.00 0.00 0.00 0.01 0.03 -0.05 -0.11 -0.27 0.37 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.04 11 1 0.00 0.00 0.00 0.05 -0.03 0.04 -0.23 0.15 -0.22 12 1 0.00 0.00 0.00 -0.06 -0.02 0.09 0.24 0.07 -0.34 13 6 0.00 0.01 0.00 -0.02 -0.02 0.01 0.01 0.01 0.00 14 1 -0.05 -0.04 -0.02 0.18 0.14 0.09 -0.06 -0.05 -0.03 15 1 -0.05 -0.02 0.08 0.16 0.05 -0.25 -0.07 -0.03 0.11 16 6 -0.04 0.02 0.03 0.04 0.00 -0.03 0.00 0.00 0.00 17 1 0.15 0.19 -0.14 -0.22 -0.24 0.19 -0.01 -0.02 0.01 18 1 0.37 -0.41 -0.31 -0.25 0.27 0.20 -0.04 0.04 0.03 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 20 1 0.00 0.00 0.00 0.02 0.04 0.03 0.07 0.17 0.15 21 1 0.00 0.00 0.00 0.01 -0.03 0.05 0.06 -0.15 0.20 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 23 1 0.00 0.00 0.00 0.05 0.03 -0.04 0.14 0.09 -0.13 24 1 0.00 0.00 0.00 -0.06 0.02 -0.09 -0.14 0.04 -0.20 25 6 0.00 0.01 0.00 -0.02 0.02 -0.01 -0.01 0.01 0.00 26 1 0.05 -0.02 0.08 0.16 -0.05 0.25 0.07 -0.02 0.10 27 1 0.05 -0.04 -0.02 0.18 -0.14 -0.09 0.07 -0.05 -0.03 28 6 0.04 0.02 0.03 0.04 0.00 0.03 0.00 0.00 0.00 29 1 -0.37 -0.41 -0.31 -0.25 -0.27 -0.20 0.00 0.00 0.00 30 1 -0.15 0.19 -0.14 -0.21 0.24 -0.19 -0.02 0.02 -0.02 70 71 72 A A A Frequencies -- 2666.0414 2674.8431 2678.3262 Red. masses -- 1.0795 1.0838 1.0865 Frc consts -- 4.5206 4.5686 4.5922 IR Inten -- 11.7218 7.2048 27.8706 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 1 -0.01 0.00 0.03 0.00 0.00 -0.01 0.03 0.01 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.03 -0.01 0.07 7 6 -0.01 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 0.02 8 1 0.08 -0.19 -0.17 0.06 -0.15 -0.13 0.07 -0.15 -0.14 9 1 0.06 0.16 -0.22 0.05 0.12 -0.16 0.05 0.11 -0.15 10 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 0.02 11 1 0.12 -0.08 0.11 -0.03 0.02 -0.02 -0.09 0.05 -0.08 12 1 -0.12 -0.03 0.17 0.05 0.02 -0.08 0.10 0.03 -0.14 13 6 0.00 0.00 0.00 0.04 0.02 -0.02 0.04 0.02 -0.01 14 1 -0.02 -0.02 -0.01 -0.31 -0.24 -0.16 -0.25 -0.19 -0.13 15 1 -0.01 0.00 0.01 -0.24 -0.08 0.37 -0.19 -0.06 0.30 16 6 -0.01 0.00 0.01 0.01 -0.01 0.00 0.02 0.00 -0.02 17 1 0.06 0.07 -0.05 0.03 0.02 -0.02 -0.11 -0.12 0.10 18 1 0.07 -0.08 -0.06 -0.07 0.08 0.06 -0.17 0.18 0.14 19 6 -0.02 0.00 -0.05 0.01 0.00 0.02 -0.01 0.00 -0.02 20 1 0.14 0.32 0.29 -0.06 -0.15 -0.13 0.07 0.15 0.14 21 1 0.11 -0.28 0.38 -0.05 0.12 -0.16 0.05 -0.11 0.15 22 6 0.00 -0.02 0.04 0.00 0.00 0.01 0.00 0.01 -0.02 23 1 0.22 0.14 -0.21 0.03 0.02 -0.02 -0.09 -0.05 0.08 24 1 -0.22 0.07 -0.32 -0.05 0.02 -0.08 0.10 -0.03 0.14 25 6 0.00 0.00 0.00 -0.04 0.02 -0.02 0.04 -0.02 0.01 26 1 0.03 -0.01 0.05 0.24 -0.08 0.37 -0.19 0.06 -0.30 27 1 0.01 -0.01 -0.01 0.31 -0.24 -0.16 -0.25 0.19 0.13 28 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.02 29 1 0.08 0.09 0.07 0.07 0.08 0.06 -0.17 -0.18 -0.14 30 1 0.06 -0.07 0.05 -0.03 0.02 -0.02 -0.11 0.12 -0.10 73 74 75 A A A Frequencies -- 2685.5416 2685.5798 2717.7292 Red. masses -- 1.0892 1.0894 1.0682 Frc consts -- 4.6281 4.6295 4.6487 IR Inten -- 102.6351 22.3930 20.5926 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 0.02 0.00 -0.05 4 1 -0.01 0.00 0.02 0.02 0.00 -0.05 -0.26 -0.04 0.65 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.05 6 1 0.01 0.00 0.02 0.02 0.00 0.05 -0.25 0.04 -0.64 7 6 -0.01 0.00 0.03 0.01 0.00 -0.03 0.00 0.00 0.00 8 1 0.09 -0.21 -0.19 -0.08 0.18 0.16 0.00 0.00 0.00 9 1 0.06 0.14 -0.19 -0.05 -0.12 0.16 0.00 0.00 0.00 10 6 0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 0.00 0.00 11 1 -0.27 0.17 -0.25 0.25 -0.16 0.24 0.01 -0.01 0.01 12 1 0.20 0.06 -0.28 -0.19 -0.05 0.26 0.00 0.00 0.00 13 6 -0.02 -0.01 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 14 1 0.16 0.12 0.08 -0.19 -0.14 -0.09 -0.03 -0.02 -0.01 15 1 0.07 0.02 -0.12 -0.09 -0.03 0.15 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 17 1 -0.02 -0.02 0.01 -0.04 -0.04 0.03 -0.04 -0.05 0.04 18 1 0.03 -0.03 -0.02 -0.07 0.08 0.06 -0.05 0.06 0.04 19 6 0.01 0.00 0.03 0.01 0.00 0.03 0.00 0.00 0.00 20 1 -0.09 -0.20 -0.19 -0.08 -0.19 -0.17 0.00 0.00 0.00 21 1 -0.06 0.14 -0.19 -0.05 0.13 -0.17 0.00 0.00 0.00 22 6 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 0.00 0.00 23 1 0.26 0.17 -0.25 0.26 0.17 -0.25 0.01 0.01 -0.01 24 1 -0.20 0.06 -0.27 -0.19 0.05 -0.26 0.00 0.00 0.00 25 6 0.02 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 26 1 -0.07 0.02 -0.11 -0.10 0.03 -0.16 0.00 0.00 0.00 27 1 -0.16 0.12 0.08 -0.20 0.15 0.10 -0.03 0.02 0.01 28 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 29 1 -0.03 -0.03 -0.02 -0.08 -0.08 -0.06 -0.05 -0.06 -0.04 30 1 0.02 -0.02 0.02 -0.03 0.04 -0.03 -0.05 0.05 -0.04 76 77 78 A A A Frequencies -- 2722.5495 2727.9442 2738.0033 Red. masses -- 1.0608 1.0614 1.0480 Frc consts -- 4.6329 4.6537 4.6287 IR Inten -- 29.3262 80.6086 1.3090 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 0.01 0.00 -0.04 0.01 0.01 -0.03 0.00 0.00 0.00 4 1 -0.18 -0.03 0.45 -0.18 -0.03 0.45 0.00 0.00 -0.01 5 6 -0.01 0.00 -0.04 -0.01 0.01 -0.03 0.00 0.00 0.00 6 1 0.19 -0.03 0.46 0.18 -0.03 0.46 0.00 0.00 0.01 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 0.01 -0.02 -0.02 0.01 -0.02 -0.02 9 1 0.00 0.00 0.01 -0.01 -0.02 0.03 -0.01 -0.02 0.03 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 0.03 -0.02 0.03 0.01 -0.01 0.01 12 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.00 -0.02 13 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 1 0.05 0.04 0.02 -0.06 -0.05 -0.03 -0.07 -0.05 -0.03 15 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.02 0.01 -0.02 16 6 -0.01 -0.03 0.01 0.01 0.03 -0.01 0.00 0.04 0.00 17 1 0.26 0.26 -0.23 -0.28 -0.28 0.25 -0.32 -0.32 0.29 18 1 -0.15 0.14 0.12 0.10 -0.08 -0.08 0.28 -0.26 -0.22 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.02 0.02 21 1 0.00 0.00 0.01 0.01 -0.02 0.03 -0.01 0.02 -0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.03 -0.02 0.03 0.01 0.01 -0.01 24 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 0.00 0.02 25 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 26 1 -0.01 0.00 -0.02 0.00 0.00 0.01 0.02 -0.01 0.02 27 1 -0.05 0.04 0.02 0.06 -0.05 -0.03 -0.07 0.05 0.03 28 6 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.00 -0.04 0.00 29 1 0.15 0.14 0.12 -0.10 -0.08 -0.08 0.28 0.26 0.22 30 1 -0.26 0.26 -0.23 0.28 -0.28 0.25 -0.32 0.32 -0.29 79 80 81 A A A Frequencies -- 2741.1689 2741.6268 2742.5237 Red. masses -- 1.0454 1.0459 1.0471 Frc consts -- 4.6282 4.6321 4.6402 IR Inten -- 26.2330 29.3765 12.2738 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 8 1 0.01 -0.01 -0.01 -0.03 0.06 0.06 0.16 -0.32 -0.33 9 1 0.00 0.00 0.01 0.03 0.05 -0.08 -0.12 -0.25 0.40 10 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 11 1 0.18 -0.12 0.19 0.16 -0.11 0.17 0.07 -0.04 0.07 12 1 0.11 0.04 -0.17 0.10 0.04 -0.16 0.03 0.01 -0.06 13 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 0.00 0.00 0.01 14 1 0.35 0.26 0.14 0.34 0.25 0.14 -0.04 -0.03 -0.02 15 1 -0.24 -0.09 0.33 -0.23 -0.09 0.32 0.04 0.01 -0.05 16 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.03 0.03 -0.03 18 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 0.02 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 20 1 0.01 0.01 0.01 0.03 0.06 0.06 0.15 0.32 0.33 21 1 0.00 0.01 -0.01 -0.03 0.05 -0.08 -0.12 0.25 -0.40 22 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 23 1 0.17 0.12 -0.18 -0.17 -0.11 0.17 0.06 0.04 -0.07 24 1 0.10 -0.04 0.17 -0.10 0.04 -0.17 0.03 -0.01 0.05 25 6 -0.01 0.01 0.03 0.01 -0.01 -0.03 0.00 0.00 -0.01 26 1 -0.23 0.09 -0.32 0.24 -0.09 0.33 0.04 -0.01 0.05 27 1 0.34 -0.25 -0.14 -0.35 0.26 0.14 -0.04 0.03 0.02 28 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 30 1 -0.03 0.04 -0.03 0.02 -0.03 0.02 0.03 -0.03 0.03 82 83 84 A A A Frequencies -- 2743.9683 2746.1563 2746.4477 Red. masses -- 1.0467 1.0539 1.0542 Frc consts -- 4.6435 4.6825 4.6851 IR Inten -- 56.6503 30.5691 22.1649 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 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 1 -0.02 0.00 0.04 -0.01 0.00 0.02 -0.01 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 0.02 7 6 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.15 0.31 0.32 0.03 -0.05 -0.06 0.03 -0.06 -0.06 9 1 0.12 0.25 -0.39 -0.03 -0.07 0.11 -0.04 -0.07 0.11 10 6 0.01 -0.01 0.00 0.04 -0.01 -0.01 0.03 -0.01 -0.01 11 1 -0.11 0.07 -0.11 -0.25 0.17 -0.27 -0.23 0.16 -0.25 12 1 -0.06 -0.02 0.10 -0.24 -0.09 0.38 -0.23 -0.08 0.36 13 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 14 1 -0.03 -0.02 -0.01 0.15 0.11 0.06 0.16 0.11 0.06 15 1 0.01 0.00 -0.01 -0.15 -0.05 0.22 -0.16 -0.05 0.22 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.02 0.02 -0.03 -0.03 0.03 -0.03 -0.03 0.03 18 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 20 1 0.15 0.31 0.33 0.03 0.05 0.05 -0.03 -0.06 -0.06 21 1 -0.12 0.25 -0.39 -0.03 0.07 -0.10 0.04 -0.08 0.12 22 6 -0.01 -0.01 0.00 0.04 0.01 0.01 -0.04 -0.01 -0.01 23 1 0.11 0.07 -0.11 -0.24 -0.17 0.26 0.24 0.17 -0.27 24 1 0.06 -0.02 0.10 -0.23 0.08 -0.37 0.24 -0.09 0.37 25 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 26 1 -0.01 0.00 -0.01 -0.15 0.05 -0.21 0.16 -0.06 0.23 27 1 0.03 -0.02 -0.01 0.15 -0.11 -0.06 -0.16 0.12 0.06 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 30 1 0.02 -0.02 0.02 -0.03 0.03 -0.03 0.03 -0.03 0.03 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1038.016052513.091612976.22842 X 1.00000 0.00000 0.00000 Y 0.00000 0.99998 -0.00577 Z 0.00000 0.00577 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08344 0.03447 0.02910 Rotational constants (GHZ): 1.73864 0.71814 0.60639 Zero-point vibrational energy 671134.3 (Joules/Mol) 160.40496 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.12 109.65 135.12 279.17 309.64 (Kelvin) 343.62 357.98 543.09 563.75 636.85 638.21 699.56 708.51 791.97 878.41 1010.53 1095.09 1152.17 1169.97 1240.60 1262.07 1333.31 1333.49 1338.34 1360.95 1368.48 1402.31 1468.82 1491.50 1510.55 1557.78 1563.40 1576.89 1582.20 1619.55 1630.32 1640.72 1658.92 1671.73 1679.00 1688.41 1704.42 1715.21 1724.82 1752.66 1785.73 1793.75 1800.89 1826.73 1831.14 1833.36 1840.56 1844.92 1845.16 1850.32 1852.69 1859.53 1862.78 1872.01 1890.07 1902.17 1919.54 1922.66 1935.69 1998.69 2719.01 3782.18 3828.14 3835.81 3835.83 3848.50 3853.51 3863.89 3863.95 3910.20 3917.14 3924.90 3939.37 3943.93 3944.58 3945.87 3947.95 3951.10 3951.52 Zero-point correction= 0.255622 (Hartree/Particle) Thermal correction to Energy= 0.266320 Thermal correction to Enthalpy= 0.267264 Thermal correction to Gibbs Free Energy= 0.218999 Sum of electronic and zero-point Energies= 0.266456 Sum of electronic and thermal Energies= 0.277154 Sum of electronic and thermal Enthalpies= 0.278098 Sum of electronic and thermal Free Energies= 0.229834 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.118 43.830 101.582 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.430 Vibrational 165.341 37.869 29.993 Vibration 1 0.595 1.980 5.108 Vibration 2 0.599 1.965 3.986 Vibration 3 0.603 1.954 3.577 Vibration 4 0.635 1.848 2.189 Vibration 5 0.645 1.818 1.999 Vibration 6 0.657 1.781 1.812 Vibration 7 0.662 1.765 1.739 Vibration 8 0.748 1.518 1.049 Vibration 9 0.759 1.488 0.993 Vibration 10 0.802 1.377 0.818 Vibration 11 0.803 1.375 0.815 Vibration 12 0.842 1.281 0.693 Vibration 13 0.848 1.267 0.677 Vibration 14 0.906 1.139 0.543 Vibration 15 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.185185-100 -100.732393 -231.944907 Total V=0 0.700030D+17 16.845117 38.787314 Vib (Bot) 0.228785-114 -114.640573 -263.969675 Vib (Bot) 1 0.479078D+01 0.680407 1.566694 Vib (Bot) 2 0.270381D+01 0.431976 0.994662 Vib (Bot) 3 0.218773D+01 0.339994 0.782866 Vib (Bot) 4 0.102995D+01 0.012815 0.029509 Vib (Bot) 5 0.920929D+00 -0.035774 -0.082373 Vib (Bot) 6 0.821444D+00 -0.085422 -0.196691 Vib (Bot) 7 0.784874D+00 -0.105200 -0.242232 Vib (Bot) 8 0.479846D+00 -0.318898 -0.734290 Vib (Bot) 9 0.457591D+00 -0.339523 -0.781780 Vib (Bot) 10 0.389733D+00 -0.409233 -0.942293 Vib (Bot) 11 0.388606D+00 -0.410490 -0.945188 Vib (Bot) 12 0.342131D+00 -0.465808 -1.072562 Vib (Bot) 13 0.335988D+00 -0.473676 -1.090680 Vib (Bot) 14 0.284978D+00 -0.545189 -1.255345 Vib (Bot) 15 0.241924D+00 -0.616322 -1.419133 Vib (V=0) 0.864842D+03 2.936937 6.762547 Vib (V=0) 1 0.531681D+01 0.725651 1.670873 Vib (V=0) 2 0.324965D+01 0.511837 1.178548 Vib (V=0) 3 0.274414D+01 0.438407 1.009469 Vib (V=0) 4 0.164490D+01 0.216139 0.497679 Vib (V=0) 5 0.154791D+01 0.189745 0.436904 Vib (V=0) 6 0.146165D+01 0.164843 0.379566 Vib (V=0) 7 0.143061D+01 0.155520 0.358098 Vib (V=0) 8 0.119300D+01 0.076641 0.176473 Vib (V=0) 9 0.117778D+01 0.071065 0.163633 Vib (V=0) 10 0.113395D+01 0.054594 0.125707 Vib (V=0) 11 0.113326D+01 0.054329 0.125096 Vib (V=0) 12 0.110585D+01 0.043696 0.100614 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107551D+01 0.031615 0.072795 Vib (V=0) 15 0.105545D+01 0.023439 0.053969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.997438D+06 5.998886 13.812945 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001162 -0.000004543 -0.000008303 2 6 -0.000004734 0.000011089 0.000008002 3 6 0.000004142 0.000002050 0.000015079 4 1 -0.000000625 -0.000000206 -0.000003901 5 6 -0.000000890 -0.000002059 -0.000024244 6 1 0.000001948 0.000000331 0.000007434 7 6 0.000003936 0.000003613 0.000008039 8 1 0.000002841 0.000000693 -0.000002681 9 1 -0.000000393 -0.000002658 -0.000001073 10 6 -0.000005444 0.000002193 -0.000001974 11 1 -0.000000180 -0.000001541 0.000003118 12 1 -0.000000690 -0.000000052 0.000000224 13 6 -0.000003682 -0.000000181 -0.000004212 14 1 0.000002275 0.000000668 -0.000000047 15 1 -0.000000708 -0.000000990 -0.000000141 16 6 0.000003944 -0.000005870 -0.000005511 17 1 -0.000001325 -0.000002110 -0.000000160 18 1 -0.000002147 0.000002986 0.000001547 19 6 -0.000000878 -0.000005227 -0.000017806 20 1 0.000003664 0.000000967 0.000007455 21 1 0.000003548 -0.000004107 0.000006194 22 6 -0.000002121 -0.000002752 0.000004108 23 1 -0.000001633 0.000000783 -0.000002527 24 1 -0.000002086 0.000001056 -0.000001335 25 6 -0.000001461 0.000002792 0.000005520 26 1 -0.000000209 0.000001111 -0.000000053 27 1 0.000000179 0.000000404 0.000000606 28 6 -0.000006360 -0.000001323 -0.000000813 29 1 0.000005685 0.000004180 0.000005096 30 1 0.000002239 -0.000001297 0.000002360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024244 RMS 0.000004975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008681 RMS 0.000001978 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 --- 0.00054 0.00069 0.00249 0.00271 0.00570 Eigenvalues --- 0.00667 0.00814 0.01609 0.01729 0.02289 Eigenvalues --- 0.02325 0.02579 0.02744 0.03042 0.03056 Eigenvalues --- 0.03071 0.03103 0.03111 0.03128 0.03417 Eigenvalues --- 0.03431 0.03714 0.03842 0.03874 0.04189 Eigenvalues --- 0.04368 0.04444 0.05201 0.05225 0.05575 Eigenvalues --- 0.05967 0.06164 0.06577 0.06589 0.06707 Eigenvalues --- 0.06761 0.07084 0.07109 0.07160 0.07185 Eigenvalues --- 0.07417 0.07490 0.07994 0.09304 0.09482 Eigenvalues --- 0.09797 0.10048 0.12171 0.14119 0.15524 Eigenvalues --- 0.15918 0.16394 0.17996 0.21184 0.23686 Eigenvalues --- 0.24321 0.24591 0.24651 0.25039 0.25279 Eigenvalues --- 0.25387 0.25398 0.25442 0.25450 0.25461 Eigenvalues --- 0.25474 0.25911 0.26127 0.26150 0.26679 Eigenvalues --- 0.27393 0.27464 0.29882 0.31522 0.31528 Eigenvalues --- 0.34161 0.34915 0.35213 0.35319 0.38277 Eigenvalues --- 0.39411 0.44736 0.45426 0.61953 Angle between quadratic step and forces= 78.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062153 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53891 0.00000 0.00000 -0.00001 -0.00001 2.53890 R2 2.90438 0.00000 0.00000 0.00000 0.00000 2.90438 R3 2.78184 0.00000 0.00000 0.00000 0.00000 2.78184 R4 2.90436 0.00000 0.00000 0.00002 0.00002 2.90438 R5 2.78184 0.00000 0.00000 0.00000 0.00000 2.78184 R6 2.08464 0.00000 0.00000 -0.00001 -0.00001 2.08462 R7 2.99044 0.00000 0.00000 -0.00002 -0.00002 2.99042 R8 2.88286 0.00001 0.00000 0.00001 0.00001 2.88288 R9 2.08458 0.00001 0.00000 0.00004 0.00004 2.08462 R10 2.88290 -0.00001 0.00000 -0.00003 -0.00003 2.88288 R11 2.09398 0.00000 0.00000 -0.00002 -0.00002 2.09396 R12 2.09506 0.00000 0.00000 0.00001 0.00001 2.09506 R13 2.92134 0.00001 0.00000 0.00000 0.00000 2.92134 R14 2.08673 0.00000 0.00000 -0.00001 -0.00001 2.08671 R15 2.09075 0.00000 0.00000 0.00000 0.00000 2.09076 R16 2.90916 0.00000 0.00000 0.00001 0.00001 2.90917 R17 2.08814 0.00000 0.00000 -0.00001 -0.00001 2.08813 R18 2.09347 0.00000 0.00000 -0.00001 -0.00001 2.09346 R19 2.91631 0.00000 0.00000 0.00003 0.00003 2.91635 R20 2.08856 0.00000 0.00000 0.00000 0.00000 2.08857 R21 2.09958 0.00000 0.00000 -0.00002 -0.00002 2.09957 R22 2.09392 0.00001 0.00000 0.00005 0.00005 2.09396 R23 2.09511 -0.00001 0.00000 -0.00004 -0.00004 2.09506 R24 2.92135 -0.00001 0.00000 -0.00001 -0.00001 2.92134 R25 2.08670 0.00000 0.00000 0.00001 0.00001 2.08671 R26 2.09077 0.00000 0.00000 -0.00001 -0.00001 2.09076 R27 2.90919 -0.00001 0.00000 -0.00002 -0.00002 2.90917 R28 2.09346 0.00000 0.00000 0.00001 0.00001 2.09346 R29 2.08813 0.00000 0.00000 0.00000 0.00000 2.08813 R30 2.91636 0.00000 0.00000 -0.00002 -0.00002 2.91635 R31 2.09960 -0.00001 0.00000 -0.00004 -0.00004 2.09957 R32 2.08855 0.00000 0.00000 0.00002 0.00002 2.08857 A1 1.64859 0.00000 0.00000 0.00001 0.00001 1.64861 A2 2.46553 0.00000 0.00000 0.00007 0.00007 2.46560 A3 2.15232 0.00000 0.00000 -0.00005 -0.00005 2.15227 A4 1.64863 0.00000 0.00000 -0.00002 -0.00002 1.64861 A5 2.46553 0.00001 0.00000 0.00007 0.00007 2.46560 A6 2.15232 -0.00001 0.00000 -0.00005 -0.00005 2.15227 A7 1.98638 0.00000 0.00000 0.00001 0.00001 1.98638 A8 1.49299 0.00000 0.00000 0.00000 0.00000 1.49299 A9 1.95746 0.00000 0.00000 -0.00002 -0.00002 1.95744 A10 1.94935 0.00000 0.00000 0.00004 0.00004 1.94938 A11 1.93140 0.00000 0.00000 -0.00002 -0.00002 1.93138 A12 2.11038 0.00000 0.00000 0.00000 0.00000 2.11039 A13 1.49298 0.00000 0.00000 0.00001 0.00001 1.49299 A14 1.98645 0.00000 0.00000 -0.00006 -0.00006 1.98638 A15 1.95739 0.00000 0.00000 0.00005 0.00005 1.95744 A16 1.94943 0.00000 0.00000 -0.00004 -0.00004 1.94938 A17 2.11035 0.00000 0.00000 0.00004 0.00004 2.11039 A18 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A19 1.94211 0.00000 0.00000 0.00004 0.00004 1.94215 A20 1.92896 0.00000 0.00000 -0.00003 -0.00003 1.92893 A21 1.88962 0.00000 0.00000 -0.00004 -0.00004 1.88958 A22 1.85035 0.00000 0.00000 0.00001 0.00001 1.85036 A23 1.92526 0.00000 0.00000 0.00006 0.00006 1.92532 A24 1.92791 0.00000 0.00000 -0.00004 -0.00004 1.92787 A25 1.91572 0.00000 0.00000 0.00003 0.00003 1.91574 A26 1.91022 0.00000 0.00000 0.00001 0.00001 1.91023 A27 1.95011 0.00000 0.00000 -0.00006 -0.00006 1.95005 A28 1.85804 0.00000 0.00000 -0.00002 -0.00002 1.85802 A29 1.91787 0.00000 0.00000 0.00003 0.00003 1.91789 A30 1.90959 0.00000 0.00000 0.00001 0.00001 1.90960 A31 1.91347 0.00000 0.00000 0.00000 0.00000 1.91347 A32 1.90046 0.00000 0.00000 -0.00001 -0.00001 1.90045 A33 1.97750 0.00000 0.00000 0.00006 0.00006 1.97757 A34 1.85556 0.00000 0.00000 -0.00002 -0.00002 1.85554 A35 1.90958 0.00000 0.00000 -0.00001 -0.00001 1.90957 A36 1.90324 0.00000 0.00000 -0.00002 -0.00002 1.90322 A37 1.95439 0.00000 0.00000 0.00001 0.00001 1.95440 A38 1.91410 0.00000 0.00000 0.00001 0.00001 1.91411 A39 1.92007 0.00000 0.00000 -0.00001 0.00000 1.92006 A40 1.91587 0.00000 0.00000 0.00001 0.00001 1.91588 A41 1.90671 0.00000 0.00000 -0.00001 -0.00001 1.90670 A42 1.84980 0.00000 0.00000 -0.00002 -0.00002 1.84978 A43 1.94222 0.00000 0.00000 -0.00007 -0.00007 1.94215 A44 1.92888 0.00000 0.00000 0.00005 0.00005 1.92893 A45 1.88955 0.00000 0.00000 0.00004 0.00004 1.88958 A46 1.85036 0.00000 0.00000 0.00000 0.00000 1.85036 A47 1.92537 0.00000 0.00000 -0.00005 -0.00005 1.92532 A48 1.92785 0.00000 0.00000 0.00002 0.00002 1.92787 A49 1.91577 0.00000 0.00000 -0.00002 -0.00002 1.91574 A50 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A51 1.95003 0.00000 0.00000 0.00003 0.00003 1.95005 A52 1.85800 0.00000 0.00000 0.00002 0.00002 1.85802 A53 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A54 1.90960 0.00000 0.00000 0.00000 0.00000 1.90960 A55 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A56 1.91347 0.00000 0.00000 0.00000 0.00000 1.91347 A57 1.97759 0.00000 0.00000 -0.00002 -0.00002 1.97757 A58 1.85553 0.00000 0.00000 0.00001 0.00001 1.85554 A59 1.90321 0.00000 0.00000 0.00001 0.00001 1.90322 A60 1.90957 0.00000 0.00000 0.00001 0.00001 1.90957 A61 1.95444 0.00000 0.00000 -0.00004 -0.00004 1.95440 A62 1.92005 0.00000 0.00000 0.00001 0.00001 1.92006 A63 1.91411 0.00000 0.00000 0.00000 0.00000 1.91411 A64 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A65 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A66 1.84975 0.00000 0.00000 0.00003 0.00003 1.84978 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 2.93019 0.00000 0.00000 0.00003 0.00003 2.93022 D3 -2.93003 0.00000 0.00000 -0.00019 -0.00019 -2.93022 D4 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D5 1.95069 0.00000 0.00000 -0.00001 -0.00001 1.95068 D6 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D7 -2.12308 0.00000 0.00000 -0.00005 -0.00005 -2.12313 D8 -1.34883 0.00000 0.00000 0.00019 0.00019 -1.34865 D9 2.98371 0.00000 0.00000 0.00015 0.00015 2.98385 D10 0.86058 0.00000 0.00000 0.00015 0.00015 0.86072 D11 -1.62036 0.00000 0.00000 0.00123 0.00123 -1.61913 D12 0.43059 0.00000 0.00000 0.00124 0.00124 0.43183 D13 2.54428 0.00000 0.00000 0.00115 0.00115 2.54544 D14 1.77452 0.00000 0.00000 0.00093 0.00093 1.77546 D15 -2.45771 0.00000 0.00000 0.00095 0.00095 -2.45676 D16 -0.34402 0.00000 0.00000 0.00086 0.00086 -0.34316 D17 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D18 -1.95068 0.00000 0.00000 0.00000 0.00000 -1.95068 D19 2.12312 0.00000 0.00000 0.00001 0.00001 2.12313 D20 -2.98380 0.00000 0.00000 -0.00005 -0.00005 -2.98385 D21 1.34865 0.00000 0.00000 -0.00001 -0.00001 1.34865 D22 -0.86073 0.00000 0.00000 0.00000 0.00000 -0.86072 D23 1.61863 0.00000 0.00000 0.00051 0.00051 1.61914 D24 -0.43234 0.00000 0.00000 0.00051 0.00051 -0.43183 D25 -2.54586 0.00000 0.00000 0.00043 0.00043 -2.54543 D26 -1.77594 0.00000 0.00000 0.00049 0.00049 -1.77545 D27 2.45627 0.00000 0.00000 0.00050 0.00050 2.45676 D28 0.34275 0.00000 0.00000 0.00041 0.00041 0.34316 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 1.98758 0.00000 0.00000 -0.00003 -0.00003 1.98755 D31 -1.97593 0.00000 0.00000 -0.00003 -0.00003 -1.97596 D32 -1.98759 0.00000 0.00000 0.00003 0.00003 -1.98755 D33 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D34 2.31971 0.00000 0.00000 -0.00004 -0.00004 2.31967 D35 1.97594 0.00000 0.00000 0.00002 0.00002 1.97596 D36 -2.31962 0.00000 0.00000 -0.00005 -0.00005 -2.31967 D37 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D38 -0.30849 0.00000 0.00000 -0.00110 -0.00110 -0.30959 D39 -2.43981 0.00000 0.00000 -0.00113 -0.00113 -2.44095 D40 1.81537 0.00000 0.00000 -0.00111 -0.00111 1.81426 D41 1.93029 0.00000 0.00000 -0.00113 -0.00113 1.92917 D42 -0.20104 0.00000 0.00000 -0.00116 -0.00116 -0.20219 D43 -2.22904 0.00000 0.00000 -0.00114 -0.00114 -2.23017 D44 -2.02582 0.00000 0.00000 -0.00109 -0.00109 -2.02690 D45 2.12604 0.00000 0.00000 -0.00112 -0.00112 2.12492 D46 0.09804 0.00000 0.00000 -0.00110 -0.00110 0.09694 D47 0.31002 0.00000 0.00000 -0.00043 -0.00043 0.30958 D48 -1.81384 0.00000 0.00000 -0.00042 -0.00042 -1.81426 D49 2.44141 0.00000 0.00000 -0.00047 -0.00047 2.44094 D50 2.02727 0.00000 0.00000 -0.00037 -0.00037 2.02690 D51 -0.09659 0.00000 0.00000 -0.00036 -0.00036 -0.09695 D52 -2.12453 0.00000 0.00000 -0.00040 -0.00040 -2.12493 D53 -1.92878 0.00000 0.00000 -0.00039 -0.00039 -1.92917 D54 2.23055 0.00000 0.00000 -0.00038 -0.00038 2.23017 D55 0.20261 0.00000 0.00000 -0.00042 -0.00042 0.20219 D56 -2.75264 0.00000 0.00000 -0.00088 -0.00088 -2.75351 D57 1.49734 0.00000 0.00000 -0.00088 -0.00088 1.49646 D58 -0.62052 0.00000 0.00000 -0.00086 -0.00086 -0.62138 D59 1.40164 0.00000 0.00000 -0.00094 -0.00094 1.40070 D60 -0.63157 0.00000 0.00000 -0.00094 -0.00094 -0.63251 D61 -2.74942 0.00000 0.00000 -0.00093 -0.00093 -2.75035 D62 -0.63830 0.00000 0.00000 -0.00096 -0.00096 -0.63926 D63 -2.67151 0.00000 0.00000 -0.00096 -0.00096 -2.67247 D64 1.49382 0.00000 0.00000 -0.00095 -0.00095 1.49288 D65 -3.00669 0.00000 0.00000 -0.00002 -0.00002 -3.00672 D66 -0.98329 0.00000 0.00000 -0.00006 -0.00006 -0.98335 D67 1.13780 0.00000 0.00000 -0.00005 -0.00005 1.13775 D68 -0.87581 0.00000 0.00000 -0.00001 -0.00001 -0.87582 D69 1.14760 0.00000 0.00000 -0.00005 -0.00005 1.14755 D70 -3.01450 0.00000 0.00000 -0.00004 -0.00004 -3.01454 D71 1.15827 0.00000 0.00000 -0.00001 -0.00001 1.15827 D72 -3.10150 0.00000 0.00000 -0.00004 -0.00004 -3.10154 D73 -0.98042 0.00000 0.00000 -0.00003 -0.00003 -0.98045 D74 -0.59341 0.00000 0.00000 0.00107 0.00107 -0.59234 D75 1.53690 0.00000 0.00000 0.00110 0.00110 1.53800 D76 -2.72492 0.00000 0.00000 0.00108 0.00108 -2.72384 D77 -2.73427 0.00000 0.00000 0.00104 0.00104 -2.73322 D78 -0.60395 0.00000 0.00000 0.00107 0.00107 -0.60288 D79 1.41741 0.00000 0.00000 0.00105 0.00105 1.41846 D80 1.52611 0.00000 0.00000 0.00108 0.00108 1.52719 D81 -2.62676 0.00000 0.00000 0.00111 0.00111 -2.62565 D82 -0.60540 0.00000 0.00000 0.00109 0.00109 -0.60431 D83 2.75395 0.00000 0.00000 -0.00044 -0.00044 2.75351 D84 -1.49604 0.00000 0.00000 -0.00042 -0.00042 -1.49646 D85 0.62178 0.00000 0.00000 -0.00040 -0.00040 0.62137 D86 -1.40018 0.00000 0.00000 -0.00053 -0.00053 -1.40070 D87 0.63302 0.00000 0.00000 -0.00051 -0.00051 0.63251 D88 2.75084 0.00000 0.00000 -0.00049 -0.00049 2.75035 D89 0.63979 0.00000 0.00000 -0.00054 -0.00054 0.63925 D90 2.67299 0.00000 0.00000 -0.00053 -0.00053 2.67246 D91 -1.49238 0.00000 0.00000 -0.00051 -0.00051 -1.49288 D92 0.98338 0.00000 0.00000 -0.00004 -0.00004 0.98335 D93 3.00674 0.00000 0.00000 -0.00003 -0.00003 3.00672 D94 -1.13771 0.00000 0.00000 -0.00003 -0.00003 -1.13775 D95 -1.14755 0.00000 0.00000 -0.00001 -0.00001 -1.14755 D96 0.87581 0.00000 0.00000 0.00001 0.00001 0.87582 D97 3.01454 0.00000 0.00000 0.00000 0.00000 3.01454 D98 3.10156 0.00000 0.00000 -0.00002 -0.00002 3.10154 D99 -1.15826 0.00000 0.00000 -0.00001 -0.00001 -1.15827 D100 0.98047 0.00000 0.00000 -0.00001 -0.00001 0.98045 D101 0.59188 0.00000 0.00000 0.00047 0.00047 0.59235 D102 2.72338 0.00000 0.00000 0.00046 0.00046 2.72385 D103 -1.53850 0.00000 0.00000 0.00050 0.00050 -1.53800 D104 -1.52767 0.00000 0.00000 0.00048 0.00048 -1.52719 D105 0.60384 0.00000 0.00000 0.00047 0.00047 0.60431 D106 2.62514 0.00000 0.00000 0.00051 0.00051 2.62565 D107 2.73277 0.00000 0.00000 0.00046 0.00046 2.73323 D108 -1.41891 0.00000 0.00000 0.00045 0.00045 -1.41846 D109 0.60239 0.00000 0.00000 0.00049 0.00049 0.60288 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003034 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-1.872563D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C12H18|LO915|20-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||IRC_ final||0,1|C,-0.5644335134,0.7790279887,0.620953892|C,0.7694338324,0.6 262814972,0.5705430587|C,-0.8443590372,-0.7064610867,0.898668665|H,-1. 2394397701,-0.9038097606,1.9095522415|C,0.7267387236,-0.8863439566,0.8 393623488|H,1.1412455582,-1.1764083618,1.819619973|C,-1.6206618772,1.7 57148258,0.3132186896|H,-1.8642913069,2.377651715,1.1983610737|H,-1.28 01442278,2.4630777358,-0.4708918302|C,-2.8727874297,0.9848708267,-0.16 17468314|H,-3.5166168038,1.6509546292,-0.7627283736|H,-3.4718578107,0. 6786341423,0.7165502833|C,-2.4962688391,-0.2610484546,-0.9838534115|H, 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 13:00:15 2018.